data_19448 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19448 _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 2013-08-22 _Entry.Accession_date 2013-08-22 _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 of LL-[{Ru(bipy)2}2tppz]4+ bound to human telomere sequence quadruplex DNA (basket). Structures used NMR intermolecular restraints followed by unrestrained MD. The 5 structures in the ensemble are representatives of the 5 most populated clusters from a 50 ns simulation. Simulation had explicit solvent plus counterions, which are removed in these files except for two sodiums in the middle of the quadruplex. ; _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. . 19448 2 Tom Wilson . . . 19448 3 James Thomas . A. . 19448 4 Vitor Felix . . . 19448 5 Paolo Costa . J. . 19448 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' . 19448 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID complex . 19448 DNA . 19448 quadruplex . 19448 ruthenium . 19448 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19448 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 19448 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 2013-08-22 update BMRB 'update entry citation' 19448 1 . . 2013-10-14 2013-08-29 original author 'original release' 19448 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19435 'Opposite enantiomer bound to other end of same quadruplex' 19448 PDB 2mcc 'Opposite enantiomer bound to other end of same quadruplex' 19448 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19448 _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 . . . 19448 1 2 Paulo Costa . J. . 19448 1 3 Vitor Felix . . . 19448 1 4 Mike Williamson . P. . 19448 1 5 Jim Thomas . A. . 19448 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19448 _Assembly.ID 1 _Assembly.Name 'dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 . . . 19448 1 2 'LL-(Ru[bipy]2)tppz4+, ligand' 2 $entity_2FJ B . no native no no . . . 19448 1 3 'Na+, 1' 3 $entity_NA C . no native no no . . . 19448 1 4 'Na+, 2' 3 $entity_NA D . no native no no . . . 19448 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_human_telomere_quadruplex _Entity.Sf_category entity _Entity.Sf_framecode human_telomere_quadruplex _Entity.Entry_ID 19448 _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 . _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 . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DA . 19448 1 2 . DG . 19448 1 3 . DG . 19448 1 4 . DG . 19448 1 5 . DT . 19448 1 6 . DT . 19448 1 7 . DA . 19448 1 8 . DG . 19448 1 9 . DG . 19448 1 10 . DG . 19448 1 11 . DT . 19448 1 12 . DT . 19448 1 13 . DA . 19448 1 14 . DG . 19448 1 15 . DG . 19448 1 16 . DG . 19448 1 17 . DT . 19448 1 18 . DT . 19448 1 19 . DA . 19448 1 20 . DG . 19448 1 21 . DG . 19448 1 22 . DG . 19448 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 19448 1 . DG 2 2 19448 1 . DG 3 3 19448 1 . DG 4 4 19448 1 . DT 5 5 19448 1 . DT 6 6 19448 1 . DA 7 7 19448 1 . DG 8 8 19448 1 . DG 9 9 19448 1 . DG 10 10 19448 1 . DT 11 11 19448 1 . DT 12 12 19448 1 . DA 13 13 19448 1 . DG 14 14 19448 1 . DG 15 15 19448 1 . DG 16 16 19448 1 . DT 17 17 19448 1 . DT 18 18 19448 1 . DA 19 19 19448 1 . DG 20 20 19448 1 . DG 21 21 19448 1 . DG 22 22 19448 1 stop_ save_ save_entity_2FJ _Entity.Sf_category entity _Entity.Sf_framecode entity_2FJ _Entity.Entry_ID 19448 _Entity.ID 2 _Entity.BMRB_code 2FJ _Entity.Name entity_2FJ _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 2FJ _Entity.Nonpolymer_comp_label $chem_comp_2FJ _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(4+) L enantiomer' BMRB 19448 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(4+) L enantiomer' BMRB 19448 2 2FJ 'Three letter code' 19448 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 2FJ $chem_comp_2FJ 19448 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 2FJ C1 19448 2 2 1 2FJ C10 19448 2 3 1 2FJ C11 19448 2 4 1 2FJ C12 19448 2 5 1 2FJ C13 19448 2 6 1 2FJ C14 19448 2 7 1 2FJ C15 19448 2 8 1 2FJ C16 19448 2 9 1 2FJ C17 19448 2 10 1 2FJ C18 19448 2 11 1 2FJ C19 19448 2 12 1 2FJ C2 19448 2 13 1 2FJ C20 19448 2 14 1 2FJ C21 19448 2 15 1 2FJ C22 19448 2 16 1 2FJ C23 19448 2 17 1 2FJ C24 19448 2 18 1 2FJ C25 19448 2 19 1 2FJ C26 19448 2 20 1 2FJ C27 19448 2 21 1 2FJ C28 19448 2 22 1 2FJ C29 19448 2 23 1 2FJ C3 19448 2 24 1 2FJ C30 19448 2 25 1 2FJ C31 19448 2 26 1 2FJ C32 19448 2 27 1 2FJ C33 19448 2 28 1 2FJ C34 19448 2 29 1 2FJ C35 19448 2 30 1 2FJ C36 19448 2 31 1 2FJ C37 19448 2 32 1 2FJ C38 19448 2 33 1 2FJ C39 19448 2 34 1 2FJ C4 19448 2 35 1 2FJ C40 19448 2 36 1 2FJ C41 19448 2 37 1 2FJ C42 19448 2 38 1 2FJ C43 19448 2 39 1 2FJ C44 19448 2 40 1 2FJ C45 19448 2 41 1 2FJ C46 19448 2 42 1 2FJ C47 19448 2 43 1 2FJ C48 19448 2 44 1 2FJ C49 19448 2 45 1 2FJ C5 19448 2 46 1 2FJ C50 19448 2 47 1 2FJ C51 19448 2 48 1 2FJ C52 19448 2 49 1 2FJ C53 19448 2 50 1 2FJ C54 19448 2 51 1 2FJ C55 19448 2 52 1 2FJ C56 19448 2 53 1 2FJ C57 19448 2 54 1 2FJ C58 19448 2 55 1 2FJ C59 19448 2 56 1 2FJ C6 19448 2 57 1 2FJ C60 19448 2 58 1 2FJ C61 19448 2 59 1 2FJ C62 19448 2 60 1 2FJ C63 19448 2 61 1 2FJ C64 19448 2 62 1 2FJ C7 19448 2 63 1 2FJ C8 19448 2 64 1 2FJ C9 19448 2 65 1 2FJ H1 19448 2 66 1 2FJ H10 19448 2 67 1 2FJ H11 19448 2 68 1 2FJ H12 19448 2 69 1 2FJ H13 19448 2 70 1 2FJ H14 19448 2 71 1 2FJ H15 19448 2 72 1 2FJ H16 19448 2 73 1 2FJ H17 19448 2 74 1 2FJ H18 19448 2 75 1 2FJ H19 19448 2 76 1 2FJ H2 19448 2 77 1 2FJ H20 19448 2 78 1 2FJ H21 19448 2 79 1 2FJ H22 19448 2 80 1 2FJ H23 19448 2 81 1 2FJ H24 19448 2 82 1 2FJ H25 19448 2 83 1 2FJ H26 19448 2 84 1 2FJ H27 19448 2 85 1 2FJ H28 19448 2 86 1 2FJ H29 19448 2 87 1 2FJ H3 19448 2 88 1 2FJ H30 19448 2 89 1 2FJ H31 19448 2 90 1 2FJ H32 19448 2 91 1 2FJ H33 19448 2 92 1 2FJ H34 19448 2 93 1 2FJ H35 19448 2 94 1 2FJ H36 19448 2 95 1 2FJ H37 19448 2 96 1 2FJ H38 19448 2 97 1 2FJ H39 19448 2 98 1 2FJ H4 19448 2 99 1 2FJ H40 19448 2 100 1 2FJ H41 19448 2 101 1 2FJ H42 19448 2 102 1 2FJ H43 19448 2 103 1 2FJ H44 19448 2 104 1 2FJ H5 19448 2 105 1 2FJ H6 19448 2 106 1 2FJ H7 19448 2 107 1 2FJ H8 19448 2 108 1 2FJ H9 19448 2 109 1 2FJ N1 19448 2 110 1 2FJ N10 19448 2 111 1 2FJ N11 19448 2 112 1 2FJ N12 19448 2 113 1 2FJ N13 19448 2 114 1 2FJ N14 19448 2 115 1 2FJ N2 19448 2 116 1 2FJ N3 19448 2 117 1 2FJ N4 19448 2 118 1 2FJ N5 19448 2 119 1 2FJ N6 19448 2 120 1 2FJ N7 19448 2 121 1 2FJ N8 19448 2 122 1 2FJ N9 19448 2 123 1 2FJ RU1 19448 2 124 1 2FJ RU2 19448 2 stop_ save_ save_entity_NA _Entity.Sf_category entity _Entity.Sf_framecode entity_NA _Entity.Entry_ID 19448 _Entity.ID 3 _Entity.BMRB_code NA _Entity.Name entity_NA _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 NA _Entity.Nonpolymer_comp_label $chem_comp_NA _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 22.990 _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 'SODIUM ION' BMRB 19448 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'SODIUM ION' BMRB 19448 3 NA 'Three letter code' 19448 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 NA $chem_comp_NA 19448 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NA NA 19448 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 19448 _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 . . . . . . . . . . . . . . . . . . . . . 19448 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 19448 _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 solid phase synthesis, hplc purified' . . 19448 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2FJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2FJ _Chem_comp.Entry_ID 19448 _Chem_comp.ID 2FJ _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+) L enantiomer' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 2FJ _Chem_comp.PDB_code 2FJ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-10-09 _Chem_comp.Modified_date 2013-10-09 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2FJ _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 2MCO _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=C(C=CC=C6)C7=[N]4C=CC=C7)[N]8=C9C(=CC=C8)c1c(nc2c3c4c6c(c2n1)C=CC=[N]6[Ru+2]12([N]4=CC=C3)([N]3=C(C=CC=C3)C3=[N]1C=CC=C3)[N]1=C(C=CC=C1)C1=[N]2C=CC=C1)C1=C9[N]5=CC=C1 SMILES 'OpenEye OEToolkits' 1.7.6 19448 2FJ C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([N]6=C(C=CC=C6)C7=[N]4C=CC=C7)[N]8=C9C(=CC=C8)c1c(nc2c3c4c6c(c2n1)C=CC=[N]6[Ru+2]12([N]4=CC=C3)([N]3=C(C=CC=C3)C3=[N]1C=CC=C3)[N]1=C(C=CC=C1)C1=[N]2C=CC=C1)C1=C9[N]5=CC=C1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19448 2FJ CUPZTUKKQZECGK-UHFFFAOYSA-N InChIKey InChI 1.03 19448 2FJ 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 19448 2FJ 'n1cc(nc4c1c2cccnc2c3n(cccc34)[Ru+2]7(n5ccccc5c6ccccn67)n8ccccc8c9ccccn9)ccccn!ccccccn[Ru+2] !(nccccccccccn)nccccccccccn' SMILES ACDLabs 12.01 19448 2FJ '[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8cn|3cccccncccccn|[Ru++]||(|nccccccccccn|)(|ncccccc ccccn| )|n!cccc(c!c)cnc9' SMILES CACTVS 3.385 19448 2FJ '[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8cn|3cccccncccccn|[Ru++]||(|nccccccccccn|)(|ncccccc ccccn| )|n!cccc(c!c)cnc9' SMILES_CANONICAL CACTVS 3.385 19448 2FJ 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 19448 2FJ 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 yes no . . . . 38.365 . 25.235 . 26.017 . . . . 1 . 19448 2FJ N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 39.425 . 25.131 . 26.894 . . . . 2 . 19448 2FJ C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 37.333 . 24.290 . 26.080 . . . . 3 . 19448 2FJ N2 N2 N2 N2 . N . . N 0 . . . 1 yes no . . . . 41.231 . 25.215 . 28.831 . . . . 4 . 19448 2FJ C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 37.425 . 23.180 . 26.985 . . . . 5 . 19448 2FJ N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 40.590 . 27.569 . 25.348 . . . . 6 . 19448 2FJ C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 38.461 . 23.087 . 27.839 . . . . 7 . 19448 2FJ N4 N4 N4 N4 . N . . N 0 . . . 1 yes no . . . . 42.251 . 25.699 . 25.908 . . . . 8 . 19448 2FJ C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 39.440 . 24.087 . 27.761 . . . . 9 . 19448 2FJ N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 42.217 . 28.012 . 27.775 . . . . 10 . 19448 2FJ C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 38.530 . 22.087 . 28.814 . . . . 11 . 19448 2FJ N6 N6 N6 N6 . N . . N 0 . . . 1 yes no . . . . 39.600 . 27.831 . 28.317 . . . . 12 . 19448 2FJ C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 42.136 . 25.291 . 29.839 . . . . 13 . 19448 2FJ N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 35.537 . 17.369 . 31.082 . . . . 14 . 19448 2FJ C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 42.301 . 24.255 . 30.726 . . . . 15 . 19448 2FJ N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 37.562 . 21.080 . 28.764 . . . . 16 . 19448 2FJ C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 41.521 . 23.144 . 30.654 . . . . 17 . 19448 2FJ N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 37.534 . 17.206 . 32.773 . . . . 18 . 19448 2FJ C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 40.510 . 23.078 . 29.698 . . . . 19 . 19448 2FJ N10 N10 N10 N10 . N . . N 0 . . . 1 yes no . . . . 39.643 . 20.894 . 30.597 . . . . 20 . 19448 2FJ C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 40.407 . 24.157 . 28.810 . . . . 21 . 19448 2FJ N11 N11 N11 N11 . N . . N 0 . . . 1 yes no . . . . 33.713 . 15.620 . 32.667 . . . . 22 . 19448 2FJ C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 39.638 . 22.001 . 29.732 . . . . 23 . 19448 2FJ N12 N12 N12 N12 . N . . N 0 . . . 1 yes no . . . . 34.789 . 17.754 . 33.956 . . . . 24 . 19448 2FJ C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 39.729 . 28.629 . 25.121 . . . . 25 . 19448 2FJ N13 N13 N13 N13 . N . . N 0 . . . 1 yes no . . . . 36.490 . 14.584 . 31.850 . . . . 26 . 19448 2FJ C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 39.658 . 29.393 . 23.944 . . . . 27 . 19448 2FJ N14 N14 N14 N14 . N . . N 0 . . . 1 yes no . . . . 36.282 . 14.995 . 34.427 . . . . 28 . 19448 2FJ C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 40.673 . 29.212 . 22.986 . . . . 29 . 19448 2FJ C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 41.573 . 28.121 . 23.178 . . . . 30 . 19448 2FJ C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 41.450 . 27.320 . 24.347 . . . . 31 . 19448 2FJ C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 43.169 . 24.754 . 26.318 . . . . 32 . 19448 2FJ C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 44.129 . 24.236 . 25.448 . . . . 33 . 19448 2FJ C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 44.301 . 24.743 . 24.216 . . . . 34 . 19448 2FJ C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 43.557 . 25.847 . 23.835 . . . . 35 . 19448 2FJ C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 42.467 . 26.216 . 24.710 . . . . 36 . 19448 2FJ C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 43.530 . 28.065 . 27.427 . . . . 37 . 19448 2FJ C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 44.330 . 29.118 . 27.851 . . . . 38 . 19448 2FJ C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 43.817 . 30.271 . 28.521 . . . . 39 . 19448 2FJ C26 C26 C26 C26 . C . . N 0 . . . 1 yes no . . . . 42.470 . 30.212 . 28.846 . . . . 40 . 19448 2FJ C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 41.690 . 29.107 . 28.407 . . . . 41 . 19448 2FJ C28 C28 C28 C28 . C . . N 0 . . . 1 yes no . . . . 38.283 . 27.612 . 28.657 . . . . 42 . 19448 2FJ C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 37.522 . 28.544 . 29.424 . . . . 43 . 19448 2FJ C30 C30 C30 C30 . C . . N 0 . . . 1 yes no . . . . 38.211 . 29.599 . 30.029 . . . . 44 . 19448 2FJ C31 C31 C31 C31 . C . . N 0 . . . 1 yes no . . . . 39.508 . 29.876 . 29.668 . . . . 45 . 19448 2FJ C32 C32 C32 C32 . C . . N 0 . . . 1 yes no . . . . 40.184 . 28.951 . 28.822 . . . . 46 . 19448 2FJ C33 C33 C33 C33 . C . . N 0 . . . 1 yes no . . . . 34.442 . 17.325 . 30.220 . . . . 47 . 19448 2FJ C34 C34 C34 C34 . C . . N 0 . . . 1 yes no . . . . 34.442 . 18.181 . 29.141 . . . . 48 . 19448 2FJ C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . 35.405 . 19.166 . 29.011 . . . . 49 . 19448 2FJ C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . 36.592 . 19.153 . 29.808 . . . . 50 . 19448 2FJ C37 C37 C37 C37 . C . . N 0 . . . 1 yes no . . . . 36.575 . 18.180 . 30.839 . . . . 51 . 19448 2FJ C38 C38 C38 C38 . C . . N 0 . . . 1 yes no . . . . 37.617 . 20.067 . 29.649 . . . . 52 . 19448 2FJ C39 C39 C39 C39 . C . . N 0 . . . 1 yes no . . . . 38.510 . 17.214 . 33.748 . . . . 53 . 19448 2FJ C40 C40 C40 C40 . C . . N 0 . . . 1 yes no . . . . 39.588 . 18.082 . 33.578 . . . . 54 . 19448 2FJ C41 C41 C41 C41 . C . . N 0 . . . 1 yes no . . . . 39.702 . 19.030 . 32.534 . . . . 55 . 19448 2FJ C42 C42 C42 C42 . C . . N 0 . . . 1 yes no . . . . 38.740 . 18.959 . 31.593 . . . . 56 . 19448 2FJ C43 C43 C43 C43 . C . . N 0 . . . 1 yes no . . . . 37.644 . 18.088 . 31.770 . . . . 57 . 19448 2FJ C44 C44 C44 C44 . C . . N 0 . . . 1 yes no . . . . 38.667 . 20.000 . 30.577 . . . . 58 . 19448 2FJ C45 C45 C45 C45 . C . . N 0 . . . 1 yes no . . . . 33.243 . 14.435 . 32.201 . . . . 59 . 19448 2FJ C46 C46 C46 C46 . C . . N 0 . . . 1 yes no . . . . 31.887 . 14.020 . 32.330 . . . . 60 . 19448 2FJ C47 C47 C47 C47 . C . . N 0 . . . 1 yes no . . . . 31.000 . 14.958 . 32.896 . . . . 61 . 19448 2FJ C48 C48 C48 C48 . C . . N 0 . . . 1 yes no . . . . 31.396 . 16.284 . 33.231 . . . . 62 . 19448 2FJ C49 C49 C49 C49 . C . . N 0 . . . 1 yes no . . . . 32.760 . 16.542 . 33.135 . . . . 63 . 19448 2FJ C50 C50 C50 C50 . C . . N 0 . . . 1 yes no . . . . 35.306 . 18.839 . 34.586 . . . . 64 . 19448 2FJ C51 C51 C51 C51 . C . . N 0 . . . 1 yes no . . . . 34.556 . 19.879 . 35.022 . . . . 65 . 19448 2FJ C52 C52 C52 C52 . C . . N 0 . . . 1 yes no . . . . 33.182 . 19.848 . 34.939 . . . . 66 . 19448 2FJ C53 C53 C53 C53 . C . . N 0 . . . 1 yes no . . . . 32.627 . 18.778 . 34.236 . . . . 67 . 19448 2FJ C54 C54 C54 C54 . C . . N 0 . . . 1 yes no . . . . 33.428 . 17.720 . 33.810 . . . . 68 . 19448 2FJ C55 C55 C55 C55 . C . . N 0 . . . 1 yes no . . . . 36.658 . 14.415 . 30.515 . . . . 69 . 19448 2FJ C56 C56 C56 C56 . C . . N 0 . . . 1 yes no . . . . 37.237 . 13.277 . 29.944 . . . . 70 . 19448 2FJ C57 C57 C57 C57 . C . . N 0 . . . 1 yes no . . . . 37.583 . 12.254 . 30.767 . . . . 71 . 19448 2FJ C58 C58 C58 C58 . C . . N 0 . . . 1 yes no . . . . 37.475 . 12.292 . 32.138 . . . . 72 . 19448 2FJ C59 C59 C59 C59 . C . . N 0 . . . 1 yes no . . . . 36.954 . 13.532 . 32.645 . . . . 73 . 19448 2FJ C60 C60 C60 C60 . C . . N 0 . . . 1 yes no . . . . 36.008 . 15.251 . 35.725 . . . . 74 . 19448 2FJ C61 C61 C61 C61 . C . . N 0 . . . 1 yes no . . . . 36.179 . 14.331 . 36.751 . . . . 75 . 19448 2FJ C62 C62 C62 C62 . C . . N 0 . . . 1 yes no . . . . 36.725 . 13.069 . 36.450 . . . . 76 . 19448 2FJ C63 C63 C63 C63 . C . . N 0 . . . 1 yes no . . . . 37.028 . 12.798 . 35.118 . . . . 77 . 19448 2FJ C64 C64 C64 C64 . C . . N 0 . . . 1 yes no . . . . 36.750 . 13.760 . 34.148 . . . . 78 . 19448 2FJ RU1 RU1 RU1 RU1 . RU . . N 2 . . . 0 no no . . . . 40.887 . 26.565 . 27.198 . . . . 79 . 19448 2FJ RU2 RU2 RU2 RU2 . RU . . N 2 . . . 0 no no . . . . 35.694 . 16.261 . 32.822 . . . . 80 . 19448 2FJ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 38.331 . 26.034 . 25.292 . . . . 81 . 19448 2FJ H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 36.466 . 24.397 . 25.446 . . . . 82 . 19448 2FJ H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 36.661 . 22.417 . 26.981 . . . . 83 . 19448 2FJ H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 42.737 . 26.182 . 29.946 . . . . 84 . 19448 2FJ H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 43.061 . 24.324 . 31.491 . . . . 85 . 19448 2FJ H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 41.684 . 22.319 . 31.332 . . . . 86 . 19448 2FJ H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 39.051 . 28.892 . 25.920 . . . . 87 . 19448 2FJ H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 38.853 . 30.094 . 23.780 . . . . 88 . 19448 2FJ H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 40.767 . 29.874 . 22.138 . . . . 89 . 19448 2FJ H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 42.337 . 27.907 . 22.446 . . . . 90 . 19448 2FJ H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 44.746 . 23.411 . 25.772 . . . . 91 . 19448 2FJ H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 45.009 . 24.296 . 23.533 . . . . 92 . 19448 2FJ H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 43.779 . 26.401 . 22.935 . . . . 93 . 19448 2FJ H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 43.954 . 27.282 . 26.816 . . . . 94 . 19448 2FJ H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 45.392 . 29.063 . 27.665 . . . . 95 . 19448 2FJ H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 44.433 . 31.126 . 28.757 . . . . 96 . 19448 2FJ H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 42.016 . 31.000 . 29.429 . . . . 97 . 19448 2FJ H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 37.808 . 26.699 . 28.330 . . . . 98 . 19448 2FJ H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 36.453 . 28.438 . 29.533 . . . . 99 . 19448 2FJ H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 37.723 . 30.199 . 30.783 . . . . 100 . 19448 2FJ H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 40.001 . 30.771 . 30.017 . . . . 101 . 19448 2FJ H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 33.622 . 16.643 . 30.392 . . . . 102 . 19448 2FJ H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 33.678 . 18.082 . 28.384 . . . . 103 . 19448 2FJ H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 35.257 . 19.960 . 28.294 . . . . 104 . 19448 2FJ H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 38.442 . 16.571 . 34.613 . . . . 105 . 19448 2FJ H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 40.394 . 18.027 . 34.295 . . . . 106 . 19448 2FJ H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 40.500 . 19.756 . 32.494 . . . . 107 . 19448 2FJ H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 33.935 . 13.771 . 31.705 . . . . 108 . 19448 2FJ H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 31.557 . 13.042 . 32.012 . . . . 109 . 19448 2FJ H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 29.979 . 14.659 . 33.083 . . . . 110 . 19448 2FJ H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 30.686 . 17.038 . 33.539 . . . . 111 . 19448 2FJ H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 36.373 . 18.875 . 34.748 . . . . 112 . 19448 2FJ H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . 35.044 . 20.747 . 35.442 . . . . 113 . 19448 2FJ H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 32.567 . 20.611 . 35.393 . . . . 114 . 19448 2FJ H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 31.569 . 18.770 . 34.020 . . . . 115 . 19448 2FJ H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 36.326 . 15.203 . 29.856 . . . . 116 . 19448 2FJ H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 37.404 . 13.214 . 28.879 . . . . 117 . 19448 2FJ H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 37.968 . 11.351 . 30.316 . . . . 118 . 19448 2FJ H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 37.756 . 11.466 . 32.775 . . . . 119 . 19448 2FJ H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 35.633 . 16.231 . 35.980 . . . . 120 . 19448 2FJ H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 35.898 . 14.580 . 37.764 . . . . 121 . 19448 2FJ H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . 36.903 . 12.337 . 37.224 . . . . 122 . 19448 2FJ H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 37.473 . 11.854 . 34.840 . . . . 123 . 19448 2FJ H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 43.144 . 24.406 . 27.340 . . . . 124 . 19448 2FJ 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 C15 C16 yes N 1 . 19448 2FJ 2 . SING C15 C14 yes N 2 . 19448 2FJ 3 . SING C16 C17 yes N 3 . 19448 2FJ 4 . DOUB C21 C20 yes N 4 . 19448 2FJ 5 . SING C21 C22 yes N 5 . 19448 2FJ 6 . DOUB C14 C13 yes N 6 . 19448 2FJ 7 . SING C20 C19 yes N 7 . 19448 2FJ 8 . SING C17 C22 no N 8 . 19448 2FJ 9 . DOUB C17 N3 yes N 9 . 19448 2FJ 10 . DOUB C22 N4 yes N 10 . 19448 2FJ 11 . SING C13 N3 yes N 11 . 19448 2FJ 12 . DOUB C19 C18 yes N 12 . 19448 2FJ 13 . SING N4 C18 yes N 13 . 19448 2FJ 14 . DOUB C1 C2 yes N 14 . 19448 2FJ 15 . SING C1 N1 yes N 15 . 19448 2FJ 16 . SING C2 C3 yes N 16 . 19448 2FJ 17 . DOUB N1 C5 yes N 17 . 19448 2FJ 18 . DOUB C3 C4 yes N 18 . 19448 2FJ 19 . DOUB C23 N5 yes N 19 . 19448 2FJ 20 . SING C23 C24 yes N 20 . 19448 2FJ 21 . SING C5 C4 yes N 21 . 19448 2FJ 22 . SING C5 C11 yes N 22 . 19448 2FJ 23 . SING N5 C27 yes N 23 . 19448 2FJ 24 . SING C4 C6 yes N 24 . 19448 2FJ 25 . DOUB C24 C25 yes N 25 . 19448 2FJ 26 . DOUB N6 C28 yes N 26 . 19448 2FJ 27 . SING N6 C32 yes N 27 . 19448 2FJ 28 . SING C27 C32 no N 28 . 19448 2FJ 29 . DOUB C27 C26 yes N 29 . 19448 2FJ 30 . SING C25 C26 yes N 30 . 19448 2FJ 31 . SING C28 C29 yes N 31 . 19448 2FJ 32 . DOUB N8 C6 yes N 32 . 19448 2FJ 33 . SING N8 C38 yes N 33 . 19448 2FJ 34 . SING C11 N2 yes N 34 . 19448 2FJ 35 . DOUB C11 C10 yes N 35 . 19448 2FJ 36 . SING C6 C12 yes N 36 . 19448 2FJ 37 . DOUB C32 C31 yes N 37 . 19448 2FJ 38 . DOUB N2 C7 yes N 38 . 19448 2FJ 39 . DOUB C35 C34 yes N 39 . 19448 2FJ 40 . SING C35 C36 yes N 40 . 19448 2FJ 41 . SING C34 C33 yes N 41 . 19448 2FJ 42 . DOUB C29 C30 yes N 42 . 19448 2FJ 43 . DOUB C38 C36 yes N 43 . 19448 2FJ 44 . SING C38 C44 yes N 44 . 19448 2FJ 45 . SING C31 C30 yes N 45 . 19448 2FJ 46 . SING C10 C12 yes N 46 . 19448 2FJ 47 . SING C10 C9 yes N 47 . 19448 2FJ 48 . DOUB C12 N10 yes N 48 . 19448 2FJ 49 . SING C36 C37 yes N 49 . 19448 2FJ 50 . SING C7 C8 yes N 50 . 19448 2FJ 51 . DOUB C56 C55 yes N 51 . 19448 2FJ 52 . SING C56 C57 yes N 52 . 19448 2FJ 53 . DOUB C33 N7 yes N 53 . 19448 2FJ 54 . SING C55 N13 yes N 54 . 19448 2FJ 55 . SING C44 N10 yes N 55 . 19448 2FJ 56 . DOUB C44 C42 yes N 56 . 19448 2FJ 57 . DOUB C9 C8 yes N 57 . 19448 2FJ 58 . DOUB C57 C58 yes N 58 . 19448 2FJ 59 . SING C37 N7 yes N 59 . 19448 2FJ 60 . DOUB C37 C43 yes N 60 . 19448 2FJ 61 . SING C42 C43 yes N 61 . 19448 2FJ 62 . SING C42 C41 yes N 62 . 19448 2FJ 63 . SING C43 N9 yes N 63 . 19448 2FJ 64 . DOUB N13 C59 yes N 64 . 19448 2FJ 65 . SING C58 C59 yes N 65 . 19448 2FJ 66 . DOUB C45 C46 yes N 66 . 19448 2FJ 67 . SING C45 N11 yes N 67 . 19448 2FJ 68 . SING C46 C47 yes N 68 . 19448 2FJ 69 . DOUB C41 C40 yes N 69 . 19448 2FJ 70 . SING C59 C64 no N 70 . 19448 2FJ 71 . DOUB N11 C49 yes N 71 . 19448 2FJ 72 . DOUB N9 C39 yes N 72 . 19448 2FJ 73 . DOUB C47 C48 yes N 73 . 19448 2FJ 74 . SING C49 C48 yes N 74 . 19448 2FJ 75 . SING C49 C54 no N 75 . 19448 2FJ 76 . SING C40 C39 yes N 76 . 19448 2FJ 77 . DOUB C54 N12 yes N 77 . 19448 2FJ 78 . SING C54 C53 yes N 78 . 19448 2FJ 79 . SING N12 C50 yes N 79 . 19448 2FJ 80 . DOUB C64 N14 yes N 80 . 19448 2FJ 81 . SING C64 C63 yes N 81 . 19448 2FJ 82 . DOUB C53 C52 yes N 82 . 19448 2FJ 83 . SING N14 C60 yes N 83 . 19448 2FJ 84 . DOUB C50 C51 yes N 84 . 19448 2FJ 85 . SING C52 C51 yes N 85 . 19448 2FJ 86 . DOUB C63 C62 yes N 86 . 19448 2FJ 87 . DOUB C60 C61 yes N 87 . 19448 2FJ 88 . SING C62 C61 yes N 88 . 19448 2FJ 89 . SING N7 RU2 no N 89 . 19448 2FJ 90 . SING N1 RU1 no N 90 . 19448 2FJ 91 . SING RU1 N5 no N 91 . 19448 2FJ 92 . SING RU1 N4 no N 92 . 19448 2FJ 93 . SING RU2 N12 no N 93 . 19448 2FJ 94 . SING RU2 N13 no N 94 . 19448 2FJ 95 . SING C1 H1 no N 95 . 19448 2FJ 96 . SING C2 H2 no N 96 . 19448 2FJ 97 . SING C3 H3 no N 97 . 19448 2FJ 98 . SING C7 H4 no N 98 . 19448 2FJ 99 . SING C8 H5 no N 99 . 19448 2FJ 100 . SING C9 H6 no N 100 . 19448 2FJ 101 . SING C13 H7 no N 101 . 19448 2FJ 102 . SING C14 H8 no N 102 . 19448 2FJ 103 . SING C15 H9 no N 103 . 19448 2FJ 104 . SING C16 H10 no N 104 . 19448 2FJ 105 . SING C19 H12 no N 105 . 19448 2FJ 106 . SING C20 H13 no N 106 . 19448 2FJ 107 . SING C21 H14 no N 107 . 19448 2FJ 108 . SING C23 H15 no N 108 . 19448 2FJ 109 . SING C24 H16 no N 109 . 19448 2FJ 110 . SING C25 H17 no N 110 . 19448 2FJ 111 . SING C26 H18 no N 111 . 19448 2FJ 112 . SING C28 H19 no N 112 . 19448 2FJ 113 . SING C29 H20 no N 113 . 19448 2FJ 114 . SING C30 H21 no N 114 . 19448 2FJ 115 . SING C31 H22 no N 115 . 19448 2FJ 116 . SING C33 H23 no N 116 . 19448 2FJ 117 . SING C34 H24 no N 117 . 19448 2FJ 118 . SING C35 H25 no N 118 . 19448 2FJ 119 . SING C39 H26 no N 119 . 19448 2FJ 120 . SING C40 H27 no N 120 . 19448 2FJ 121 . SING C41 H28 no N 121 . 19448 2FJ 122 . SING C45 H29 no N 122 . 19448 2FJ 123 . SING C46 H30 no N 123 . 19448 2FJ 124 . SING C47 H31 no N 124 . 19448 2FJ 125 . SING C48 H32 no N 125 . 19448 2FJ 126 . SING C50 H33 no N 126 . 19448 2FJ 127 . SING C51 H34 no N 127 . 19448 2FJ 128 . SING C52 H35 no N 128 . 19448 2FJ 129 . SING C53 H36 no N 129 . 19448 2FJ 130 . SING C55 H37 no N 130 . 19448 2FJ 131 . SING C56 H38 no N 131 . 19448 2FJ 132 . SING C57 H39 no N 132 . 19448 2FJ 133 . SING C58 H40 no N 133 . 19448 2FJ 134 . SING C60 H41 no N 134 . 19448 2FJ 135 . SING C61 H42 no N 135 . 19448 2FJ 136 . SING C62 H43 no N 136 . 19448 2FJ 137 . SING C63 H44 no N 137 . 19448 2FJ 138 . SING RU2 N9 no N 138 . 19448 2FJ 139 . SING RU2 N11 no N 139 . 19448 2FJ 140 . SING RU2 N14 no N 140 . 19448 2FJ 141 . SING RU1 N3 no N 141 . 19448 2FJ 142 . SING RU1 N2 no N 142 . 19448 2FJ 143 . SING RU1 N6 no N 143 . 19448 2FJ 144 . SING C18 H11 no N 144 . 19448 2FJ stop_ save_ save_chem_comp_NA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NA _Chem_comp.Entry_ID 19448 _Chem_comp.ID NA _Chem_comp.Provenance PDB _Chem_comp.Name 'SODIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NA _Chem_comp.PDB_code NA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Na/q+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Na _Chem_comp.Formula_weight 22.990 _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 . _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 FKNQFGJONOIPTF-UHFFFAOYSA-N InChIKey InChI 1.03 19448 NA InChI=1S/Na/q+1 InChI InChI 1.03 19448 NA [Na+] SMILES ACDLabs 10.04 19448 NA [Na+] SMILES CACTVS 3.341 19448 NA [Na+] SMILES 'OpenEye OEToolkits' 1.5.0 19448 NA [Na+] SMILES_CANONICAL CACTVS 3.341 19448 NA [Na+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19448 NA 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 sodium 'SYSTEMATIC NAME' ACDLabs 10.04 19448 NA 'sodium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19448 NA 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 NA NA NA NA . NA . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19448 NA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19448 _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 . . uM . . . . 19448 1 2 LL-(Ru[bipy]2)tppz4+ 'natural abundance' . . 2 $entity_2FJ . . 300 . . uM . . . . 19448 1 3 'sodium chloride' 'natural abundance' . . 3 $entity_NA . . 50 . . mM . . . . 19448 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 19448 _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 19448 1 pH 7 . pH 19448 1 pressure 1 . atm 19448 1 temperature 298 . K 19448 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19448 _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' . . 19448 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19448 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 19448 _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 19448 _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 19448 _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 19448 _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 . . . 19448 1 2 spectrometer_2 Bruker Avance . 600 . . . 19448 1 3 spectrometer_3 Bruker Avance . 500 . . . 19448 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 19448 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19448 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19448 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19448 1 4 '2D 1H-31P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19448 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19448 _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 . . . . . . . . . 19448 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 19448 _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' . . . 19448 1 2 '2D 1H-1H TOCSY' . . . 19448 1 3 '2D 1H-1H COSY' . . . 19448 1 4 '2D 1H-31P HSQC' . . . 19448 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' . 19448 1 2 . 1 1 1 1 DA H2' H 1 2.19 0.03 . 2 . . . A 1 DA H2' . 19448 1 3 . 1 1 1 1 DA H2'' H 1 2.66 0.03 . 2 . . . A 1 DA H2'' . 19448 1 4 . 1 1 1 1 DA H3' H 1 4.76 0.03 . 1 . . . A 1 DA H3' . 19448 1 5 . 1 1 1 1 DA H4' H 1 4.11 0.03 . 1 . . . A 1 DA H4' . 19448 1 6 . 1 1 1 1 DA H5' H 1 3.52 0.03 . 2 . . . A 1 DA H5' . 19448 1 7 . 1 1 1 1 DA H5'' H 1 3.59 0.03 . 2 . . . A 1 DA H5'' . 19448 1 8 . 1 1 1 1 DA H8 H 1 7.98 0.03 . 1 . . . A 1 DA H8 . 19448 1 9 . 1 1 2 2 DG H1 H 1 11.61 0.03 . 1 . . . A 2 DG H1 . 19448 1 10 . 1 1 2 2 DG H1' H 1 5.48 0.03 . 1 . . . A 2 DG H1' . 19448 1 11 . 1 1 2 2 DG H2' H 1 2.91 0.03 . 2 . . . A 2 DG H2' . 19448 1 12 . 1 1 2 2 DG H2'' H 1 2.49 0.03 . 2 . . . A 2 DG H2'' . 19448 1 13 . 1 1 2 2 DG H3' H 1 4.96 0.03 . 1 . . . A 2 DG H3' . 19448 1 14 . 1 1 2 2 DG H4' H 1 4.19 0.03 . 1 . . . A 2 DG H4' . 19448 1 15 . 1 1 2 2 DG H5' H 1 4.21 0.03 . 2 . . . A 2 DG H5' . 19448 1 16 . 1 1 2 2 DG H5'' H 1 4.15 0.03 . 2 . . . A 2 DG H5'' . 19448 1 17 . 1 1 2 2 DG H8 H 1 7.76 0.03 . 1 . . . A 2 DG H8 . 19448 1 18 . 1 1 3 3 DG H1 H 1 10.68 0.03 . 1 . . . A 3 DG H1 . 19448 1 19 . 1 1 3 3 DG H1' H 1 5.89 0.03 . 1 . . . A 3 DG H1' . 19448 1 20 . 1 1 3 3 DG H2' H 1 2.52 0.03 . 2 . . . A 3 DG H2' . 19448 1 21 . 1 1 3 3 DG H2'' H 1 2.71 0.03 . 2 . . . A 3 DG H2'' . 19448 1 22 . 1 1 3 3 DG H3' H 1 4.98 0.03 . 1 . . . A 3 DG H3' . 19448 1 23 . 1 1 3 3 DG H4' H 1 4.23 0.03 . 1 . . . A 3 DG H4' . 19448 1 24 . 1 1 3 3 DG H5' H 1 4.15 0.03 . 2 . . . A 3 DG H5' . 19448 1 25 . 1 1 3 3 DG H5'' H 1 4.15 0.03 . 2 . . . A 3 DG H5'' . 19448 1 26 . 1 1 3 3 DG H8 H 1 7.52 0.03 . 1 . . . A 3 DG H8 . 19448 1 27 . 1 1 4 4 DG H1 H 1 10.76 0.03 . 1 . . . A 4 DG H1 . 19448 1 28 . 1 1 4 4 DG H1' H 1 5.96 0.03 . 1 . . . A 4 DG H1' . 19448 1 29 . 1 1 4 4 DG H2' H 1 2.93 0.03 . 2 . . . A 4 DG H2' . 19448 1 30 . 1 1 4 4 DG H2'' H 1 2.22 0.03 . 2 . . . A 4 DG H2'' . 19448 1 31 . 1 1 4 4 DG H3' H 1 5.05 0.03 . 1 . . . A 4 DG H3' . 19448 1 32 . 1 1 4 4 DG H4' H 1 4.46 0.03 . 1 . . . A 4 DG H4' . 19448 1 33 . 1 1 4 4 DG H5' H 1 4.23 0.03 . 2 . . . A 4 DG H5' . 19448 1 34 . 1 1 4 4 DG H5'' H 1 4.17 0.03 . 2 . . . A 4 DG H5'' . 19448 1 35 . 1 1 4 4 DG H8 H 1 7.98 0.03 . 1 . . . A 4 DG H8 . 19448 1 36 . 1 1 5 5 DT H1' H 1 6.35 0.03 . 1 . . . A 5 DT H1' . 19448 1 37 . 1 1 5 5 DT H2' H 1 2.55 0.03 . 2 . . . A 5 DT H2' . 19448 1 38 . 1 1 5 5 DT H2'' H 1 2.55 0.03 . 2 . . . A 5 DT H2'' . 19448 1 39 . 1 1 5 5 DT H3' H 1 4.85 0.03 . 1 . . . A 5 DT H3' . 19448 1 40 . 1 1 5 5 DT H4' H 1 4.23 0.03 . 1 . . . A 5 DT H4' . 19448 1 41 . 1 1 5 5 DT H5' H 1 4.14 0.03 . 2 . . . A 5 DT H5' . 19448 1 42 . 1 1 5 5 DT H5'' H 1 4.14 0.03 . 2 . . . A 5 DT H5'' . 19448 1 43 . 1 1 5 5 DT H6 H 1 7.62 0.03 . 1 . . . A 5 DT H6 . 19448 1 44 . 1 1 5 5 DT H71 H 1 1.93 0.03 . 1 . . . A 5 DT H71 . 19448 1 45 . 1 1 5 5 DT H72 H 1 1.93 0.03 . 1 . . . A 5 DT H72 . 19448 1 46 . 1 1 5 5 DT H73 H 1 1.93 0.03 . 1 . . . A 5 DT H73 . 19448 1 47 . 1 1 6 6 DT H1' H 1 4.62 0.03 . 1 . . . A 6 DT H1' . 19448 1 48 . 1 1 6 6 DT H2' H 1 1.13 0.03 . 2 . . . A 6 DT H2' . 19448 1 49 . 1 1 6 6 DT H2'' H 1 1.26 0.03 . 2 . . . A 6 DT H2'' . 19448 1 50 . 1 1 6 6 DT H3' H 1 4.46 0.03 . 1 . . . A 6 DT H3' . 19448 1 51 . 1 1 6 6 DT H5' H 1 4.10 0.03 . 2 . . . A 6 DT H5' . 19448 1 52 . 1 1 6 6 DT H5'' H 1 4.02 0.03 . 2 . . . A 6 DT H5'' . 19448 1 53 . 1 1 6 6 DT H6 H 1 7.16 0.03 . 1 . . . A 6 DT H6 . 19448 1 54 . 1 1 6 6 DT H71 H 1 1.90 0.03 . 1 . . . A 6 DT H71 . 19448 1 55 . 1 1 6 6 DT H72 H 1 1.90 0.03 . 1 . . . A 6 DT H72 . 19448 1 56 . 1 1 6 6 DT H73 H 1 1.90 0.03 . 1 . . . A 6 DT H73 . 19448 1 57 . 1 1 7 7 DA H1' H 1 6.20 0.03 . 1 . . . A 7 DA H1' . 19448 1 58 . 1 1 7 7 DA H2' H 1 2.53 0.03 . 2 . . . A 7 DA H2' . 19448 1 59 . 1 1 7 7 DA H2'' H 1 2.66 0.03 . 2 . . . A 7 DA H2'' . 19448 1 60 . 1 1 7 7 DA H3' H 1 4.59 0.03 . 1 . . . A 7 DA H3' . 19448 1 61 . 1 1 7 7 DA H4' H 1 4.58 0.03 . 1 . . . A 7 DA H4' . 19448 1 62 . 1 1 7 7 DA H5' H 1 3.26 0.03 . 2 . . . A 7 DA H5' . 19448 1 63 . 1 1 7 7 DA H8 H 1 8.11 0.03 . 1 . . . A 7 DA H8 . 19448 1 64 . 1 1 8 8 DG H1 H 1 11.97 0.03 . 2 . . . A 8 DG H1 . 19448 1 65 . 1 1 8 8 DG H1' H 1 5.95 0.03 . 1 . . . A 8 DG H1' . 19448 1 66 . 1 1 8 8 DG H2' H 1 3.08 0.03 . 2 . . . A 8 DG H2' . 19448 1 67 . 1 1 8 8 DG H2'' H 1 2.51 0.03 . 2 . . . A 8 DG H2'' . 19448 1 68 . 1 1 8 8 DG H3' H 1 4.86 0.03 . 1 . . . A 8 DG H3' . 19448 1 69 . 1 1 8 8 DG H4' H 1 4.43 0.03 . 1 . . . A 8 DG H4' . 19448 1 70 . 1 1 8 8 DG H5' H 1 4.18 0.03 . 2 . . . A 8 DG H5' . 19448 1 71 . 1 1 8 8 DG H8 H 1 7.29 0.03 . 1 . . . A 8 DG H8 . 19448 1 72 . 1 1 9 9 DG H1 H 1 11.69 0.03 . 1 . . . A 9 DG H1 . 19448 1 73 . 1 1 9 9 DG H1' H 1 5.59 0.03 . 1 . . . A 9 DG H1' . 19448 1 74 . 1 1 9 9 DG H2' H 1 2.96 0.03 . 2 . . . A 9 DG H2' . 19448 1 75 . 1 1 9 9 DG H2'' H 1 2.63 0.03 . 2 . . . A 9 DG H2'' . 19448 1 76 . 1 1 9 9 DG H3' H 1 5.22 0.03 . 1 . . . A 9 DG H3' . 19448 1 77 . 1 1 9 9 DG H4' H 1 4.44 0.03 . 1 . . . A 9 DG H4' . 19448 1 78 . 1 1 9 9 DG H8 H 1 8.41 0.03 . 1 . . . A 9 DG H8 . 19448 1 79 . 1 1 10 10 DG H1 H 1 11.09 0.03 . 1 . . . A 10 DG H1 . 19448 1 80 . 1 1 10 10 DG H1' H 1 6.32 0.03 . 1 . . . A 10 DG H1' . 19448 1 81 . 1 1 10 10 DG H2' H 1 2.68 0.03 . 2 . . . A 10 DG H2' . 19448 1 82 . 1 1 10 10 DG H2'' H 1 2.68 0.03 . 2 . . . A 10 DG H2'' . 19448 1 83 . 1 1 10 10 DG H3' H 1 5.41 0.03 . 1 . . . A 10 DG H3' . 19448 1 84 . 1 1 10 10 DG H4' H 1 4.29 0.03 . 1 . . . A 10 DG H4' . 19448 1 85 . 1 1 10 10 DG H5' H 1 4.07 0.03 . 2 . . . A 10 DG H5' . 19448 1 86 . 1 1 10 10 DG H5'' H 1 4.39 0.03 . 2 . . . A 10 DG H5'' . 19448 1 87 . 1 1 10 10 DG H8 H 1 7.90 0.03 . 1 . . . A 10 DG H8 . 19448 1 88 . 1 1 11 11 DT H1' H 1 5.65 0.03 . 1 . . . A 11 DT H1' . 19448 1 89 . 1 1 11 11 DT H2' H 1 2.13 0.03 . 2 . . . A 11 DT H2' . 19448 1 90 . 1 1 11 11 DT H2'' H 1 2.24 0.03 . 2 . . . A 11 DT H2'' . 19448 1 91 . 1 1 11 11 DT H3' H 1 4.50 0.03 . 1 . . . A 11 DT H3' . 19448 1 92 . 1 1 11 11 DT H4' H 1 4.22 0.03 . 1 . . . A 11 DT H4' . 19448 1 93 . 1 1 11 11 DT H5' H 1 4.13 0.03 . 2 . . . A 11 DT H5' . 19448 1 94 . 1 1 11 11 DT H5'' H 1 4.06 0.03 . 2 . . . A 11 DT H5'' . 19448 1 95 . 1 1 11 11 DT H6 H 1 7.68 0.03 . 1 . . . A 11 DT H6 . 19448 1 96 . 1 1 11 11 DT H71 H 1 1.91 0.03 . 1 . . . A 11 DT H71 . 19448 1 97 . 1 1 11 11 DT H72 H 1 1.91 0.03 . 1 . . . A 11 DT H72 . 19448 1 98 . 1 1 11 11 DT H73 H 1 1.91 0.03 . 1 . . . A 11 DT H73 . 19448 1 99 . 1 1 12 12 DT H1' H 1 5.56 0.03 . 1 . . . A 12 DT H1' . 19448 1 100 . 1 1 12 12 DT H2' H 1 1.15 0.03 . 2 . . . A 12 DT H2' . 19448 1 101 . 1 1 12 12 DT H2'' H 1 1.33 0.03 . 2 . . . A 12 DT H2'' . 19448 1 102 . 1 1 12 12 DT H3' H 1 3.79 0.03 . 1 . . . A 12 DT H3' . 19448 1 103 . 1 1 12 12 DT H4' H 1 3.64 0.03 . 1 . . . A 12 DT H4' . 19448 1 104 . 1 1 12 12 DT H5' H 1 3.45 0.03 . 2 . . . A 12 DT H5' . 19448 1 105 . 1 1 12 12 DT H5'' H 1 3.46 0.03 . 2 . . . A 12 DT H5'' . 19448 1 106 . 1 1 12 12 DT H6 H 1 7.00 0.03 . 1 . . . A 12 DT H6 . 19448 1 107 . 1 1 12 12 DT H71 H 1 1.51 0.03 . 1 . . . A 12 DT H71 . 19448 1 108 . 1 1 12 12 DT H72 H 1 1.51 0.03 . 1 . . . A 12 DT H72 . 19448 1 109 . 1 1 12 12 DT H73 H 1 1.51 0.03 . 1 . . . A 12 DT H73 . 19448 1 110 . 1 1 13 13 DA H1' H 1 5.88 0.03 . 1 . . . A 13 DA H1' . 19448 1 111 . 1 1 13 13 DA H2' H 1 2.66 0.03 . 2 . . . A 13 DA H2' . 19448 1 112 . 1 1 13 13 DA H2'' H 1 2.60 0.03 . 2 . . . A 13 DA H2'' . 19448 1 113 . 1 1 13 13 DA H3' H 1 4.74 0.03 . 1 . . . A 13 DA H3' . 19448 1 114 . 1 1 13 13 DA H5' H 1 3.75 0.03 . 2 . . . A 13 DA H5' . 19448 1 115 . 1 1 13 13 DA H5'' H 1 3.57 0.03 . 2 . . . A 13 DA H5'' . 19448 1 116 . 1 1 13 13 DA H8 H 1 7.92 0.03 . 1 . . . A 13 DA H8 . 19448 1 117 . 1 1 14 14 DG H1 H 1 10.85 0.03 . 1 . . . A 14 DG H1 . 19448 1 118 . 1 1 14 14 DG H1' H 1 6.38 0.03 . 1 . . . A 14 DG H1' . 19448 1 119 . 1 1 14 14 DG H2' H 1 2.74 0.03 . 2 . . . A 14 DG H2' . 19448 1 120 . 1 1 14 14 DG H2'' H 1 2.88 0.03 . 2 . . . A 14 DG H2'' . 19448 1 121 . 1 1 14 14 DG H3' H 1 5.04 0.03 . 1 . . . A 14 DG H3' . 19448 1 122 . 1 1 14 14 DG H4' H 1 4.54 0.03 . 1 . . . A 14 DG H4' . 19448 1 123 . 1 1 14 14 DG H5' H 1 4.01 0.03 . 2 . . . A 14 DG H5' . 19448 1 124 . 1 1 14 14 DG H5'' H 1 4.13 0.03 . 2 . . . A 14 DG H5'' . 19448 1 125 . 1 1 14 14 DG H8 H 1 8.02 0.03 . 1 . . . A 14 DG H8 . 19448 1 126 . 1 1 15 15 DG H1 H 1 11.17 0.03 . 1 . . . A 15 DG H1 . 19448 1 127 . 1 1 15 15 DG H1' H 1 5.98 0.03 . 1 . . . A 15 DG H1' . 19448 1 128 . 1 1 15 15 DG H2' H 1 3.41 0.03 . 2 . . . A 15 DG H2' . 19448 1 129 . 1 1 15 15 DG H2'' H 1 2.77 0.03 . 2 . . . A 15 DG H2'' . 19448 1 130 . 1 1 15 15 DG H3' H 1 5.17 0.03 . 1 . . . A 15 DG H3' . 19448 1 131 . 1 1 15 15 DG H4' H 1 4.50 0.03 . 1 . . . A 15 DG H4' . 19448 1 132 . 1 1 15 15 DG H5' H 1 4.47 0.03 . 2 . . . A 15 DG H5' . 19448 1 133 . 1 1 15 15 DG H5'' H 1 4.03 0.03 . 2 . . . A 15 DG H5'' . 19448 1 134 . 1 1 15 15 DG H8 H 1 7.24 0.03 . 1 . . . A 15 DG H8 . 19448 1 135 . 1 1 16 16 DG H1 H 1 11.39 0.03 . 1 . . . A 16 DG H1 . 19448 1 136 . 1 1 16 16 DG H1' H 1 5.95 0.03 . 1 . . . A 16 DG H1' . 19448 1 137 . 1 1 16 16 DG H2' H 1 2.68 0.03 . 2 . . . A 16 DG H2' . 19448 1 138 . 1 1 16 16 DG H2'' H 1 2.68 0.03 . 2 . . . A 16 DG H2'' . 19448 1 139 . 1 1 16 16 DG H3' H 1 5.25 0.03 . 1 . . . A 16 DG H3' . 19448 1 140 . 1 1 16 16 DG H4' H 1 4.26 0.03 . 1 . . . A 16 DG H4' . 19448 1 141 . 1 1 16 16 DG H5' H 1 4.38 0.03 . 2 . . . A 16 DG H5' . 19448 1 142 . 1 1 16 16 DG H8 H 1 7.47 0.03 . 1 . . . A 16 DG H8 . 19448 1 143 . 1 1 17 17 DT H1' H 1 6.48 0.03 . 1 . . . A 17 DT H1' . 19448 1 144 . 1 1 17 17 DT H2' H 1 2.48 0.03 . 2 . . . A 17 DT H2' . 19448 1 145 . 1 1 17 17 DT H2'' H 1 2.60 0.03 . 2 . . . A 17 DT H2'' . 19448 1 146 . 1 1 17 17 DT H3' H 1 5.06 0.03 . 1 . . . A 17 DT H3' . 19448 1 147 . 1 1 17 17 DT H4' H 1 4.57 0.03 . 1 . . . A 17 DT H4' . 19448 1 148 . 1 1 17 17 DT H5' H 1 4.27 0.03 . 2 . . . A 17 DT H5' . 19448 1 149 . 1 1 17 17 DT H5'' H 1 4.48 0.03 . 2 . . . A 17 DT H5'' . 19448 1 150 . 1 1 17 17 DT H6 H 1 7.99 0.03 . 1 . . . A 17 DT H6 . 19448 1 151 . 1 1 17 17 DT H71 H 1 2.06 0.03 . 1 . . . A 17 DT H71 . 19448 1 152 . 1 1 17 17 DT H72 H 1 2.06 0.03 . 1 . . . A 17 DT H72 . 19448 1 153 . 1 1 17 17 DT H73 H 1 2.06 0.03 . 1 . . . A 17 DT H73 . 19448 1 154 . 1 1 18 18 DT H1' H 1 5.76 0.03 . 1 . . . A 18 DT H1' . 19448 1 155 . 1 1 18 18 DT H2' H 1 1.29 0.03 . 2 . . . A 18 DT H2' . 19448 1 156 . 1 1 18 18 DT H2'' H 1 2.00 0.03 . 2 . . . A 18 DT H2'' . 19448 1 157 . 1 1 18 18 DT H3' H 1 4.87 0.03 . 1 . . . A 18 DT H3' . 19448 1 158 . 1 1 18 18 DT H4' H 1 4.28 0.03 . 1 . . . A 18 DT H4' . 19448 1 159 . 1 1 18 18 DT H5' H 1 4.06 0.03 . 2 . . . A 18 DT H5' . 19448 1 160 . 1 1 18 18 DT H5'' H 1 4.09 0.03 . 2 . . . A 18 DT H5'' . 19448 1 161 . 1 1 18 18 DT H6 H 1 7.59 0.03 . 1 . . . A 18 DT H6 . 19448 1 162 . 1 1 18 18 DT H71 H 1 1.85 0.03 . 1 . . . A 18 DT H71 . 19448 1 163 . 1 1 18 18 DT H72 H 1 1.85 0.03 . 1 . . . A 18 DT H72 . 19448 1 164 . 1 1 18 18 DT H73 H 1 1.85 0.03 . 1 . . . A 18 DT H73 . 19448 1 165 . 1 1 19 19 DA H1' H 1 6.34 0.03 . 1 . . . A 19 DA H1' . 19448 1 166 . 1 1 19 19 DA H2' H 1 3.00 0.03 . 2 . . . A 19 DA H2' . 19448 1 167 . 1 1 19 19 DA H2'' H 1 2.86 0.03 . 2 . . . A 19 DA H2'' . 19448 1 168 . 1 1 19 19 DA H3' H 1 5.13 0.03 . 1 . . . A 19 DA H3' . 19448 1 169 . 1 1 19 19 DA H4' H 1 4.46 0.03 . 1 . . . A 19 DA H4' . 19448 1 170 . 1 1 19 19 DA H5' H 1 3.82 0.03 . 2 . . . A 19 DA H5' . 19448 1 171 . 1 1 19 19 DA H5'' H 1 4.06 0.03 . 2 . . . A 19 DA H5'' . 19448 1 172 . 1 1 19 19 DA H8 H 1 8.46 0.03 . 1 . . . A 19 DA H8 . 19448 1 173 . 1 1 20 20 DG H1 H 1 11.28 0.03 . 1 . . . A 20 DG H1 . 19448 1 174 . 1 1 20 20 DG H1' H 1 6.09 0.03 . 1 . . . A 20 DG H1' . 19448 1 175 . 1 1 20 20 DG H2' H 1 3.49 0.03 . 2 . . . A 20 DG H2' . 19448 1 176 . 1 1 20 20 DG H2'' H 1 2.93 0.03 . 2 . . . A 20 DG H2'' . 19448 1 177 . 1 1 20 20 DG H3' H 1 5.06 0.03 . 1 . . . A 20 DG H3' . 19448 1 178 . 1 1 20 20 DG H4' H 1 4.48 0.03 . 1 . . . A 20 DG H4' . 19448 1 179 . 1 1 20 20 DG H5' H 1 4.33 0.03 . 2 . . . A 20 DG H5' . 19448 1 180 . 1 1 20 20 DG H8 H 1 7.38 0.03 . 1 . . . A 20 DG H8 . 19448 1 181 . 1 1 21 21 DG H1 H 1 11.30 0.03 . 1 . . . A 21 DG H1 . 19448 1 182 . 1 1 21 21 DG H1' H 1 6.22 0.03 . 1 . . . A 21 DG H1' . 19448 1 183 . 1 1 21 21 DG H2' H 1 2.57 0.03 . 2 . . . A 21 DG H2' . 19448 1 184 . 1 1 21 21 DG H2'' H 1 2.73 0.03 . 2 . . . A 21 DG H2'' . 19448 1 185 . 1 1 21 21 DG H3' H 1 5.06 0.03 . 1 . . . A 21 DG H3' . 19448 1 186 . 1 1 21 21 DG H4' H 1 4.47 0.03 . 1 . . . A 21 DG H4' . 19448 1 187 . 1 1 21 21 DG H8 H 1 7.47 0.03 . 1 . . . A 21 DG H8 . 19448 1 188 . 1 1 22 22 DG H1 H 1 11.00 0.03 . 1 . . . A 22 DG H1 . 19448 1 189 . 1 1 22 22 DG H1' H 1 6.34 0.03 . 1 . . . A 22 DG H1' . 19448 1 190 . 1 1 22 22 DG H2' H 1 3.32 0.03 . 2 . . . A 22 DG H2' . 19448 1 191 . 1 1 22 22 DG H2'' H 1 2.41 0.03 . 2 . . . A 22 DG H2'' . 19448 1 192 . 1 1 22 22 DG H3' H 1 4.75 0.03 . 1 . . . A 22 DG H3' . 19448 1 193 . 1 1 22 22 DG H4' H 1 4.35 0.03 . 1 . . . A 22 DG H4' . 19448 1 194 . 1 1 22 22 DG H5' H 1 4.39 0.03 . 2 . . . A 22 DG H5' . 19448 1 195 . 1 1 22 22 DG H5'' H 1 4.10 0.03 . 2 . . . A 22 DG H5'' . 19448 1 196 . 1 1 22 22 DG H8 H 1 7.92 0.03 . 1 . . . A 22 DG H8 . 19448 1 stop_ save_