data_19381 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19381 _Entry.Title ; Engineering G4: Towards effective incorporation of locked nucleic acid into G-quadruplexes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-22 _Entry.Accession_date 2013-07-22 _Entry.Last_release_date 2015-02-02 _Entry.Original_release_date 2015-02-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Zhe Li . . . 19381 2 Christopher Lech . . . 19381 3 Michael Adrian . . . 19381 4 Brahim Heddi . . . 19381 5 'Anh Tuan' Phan . . . 19381 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' . 19381 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Backbone . 19381 G-quadruplex . 19381 'LNA modification' . 19381 loop . 19381 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19381 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 186 19381 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-02-02 2013-07-22 original author . 19381 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19386 'Parallel-stranded G-quadruplex in DNA poly-G stretches' 19381 BMRB 19389 'Stacked dimeric G-quadruplex' 19381 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19381 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Engineering G4: Towards effective incorporation of locked nucleic acid into G-quadruplexes' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Zhe Li . . . 19381 1 2 Christopher Lech . . . 19381 1 3 Michael Adrian . . . 19381 1 4 Brahim Heddi . . . 19381 1 5 'Anh Tuan' Phan . . . 19381 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19381 _Assembly.ID 1 _Assembly.Name 'DNA/RNA (5'-D(*TP*TP*G)-R(P*(LG))-D(P*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DNA/RNA (5'-D(*TP*TP*G)-R(P*(LG))-D(P*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' 1 $DNA A . yes native no no . . . 19381 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 19381 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*TP*TP*GP*LGP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TTGXGTTAGGGTTAGGGTTA GGGA ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7607.944 _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 . DT . 19381 1 2 . DT . 19381 1 3 . DG . 19381 1 4 . LCG . 19381 1 5 . DG . 19381 1 6 . DT . 19381 1 7 . DT . 19381 1 8 . DA . 19381 1 9 . DG . 19381 1 10 . DG . 19381 1 11 . DG . 19381 1 12 . DT . 19381 1 13 . DT . 19381 1 14 . DA . 19381 1 15 . DG . 19381 1 16 . DG . 19381 1 17 . DG . 19381 1 18 . DT . 19381 1 19 . DT . 19381 1 20 . DA . 19381 1 21 . DG . 19381 1 22 . DG . 19381 1 23 . DG . 19381 1 24 . DA . 19381 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 . DT 1 1 19381 1 . DT 2 2 19381 1 . DG 3 3 19381 1 . LCG 4 4 19381 1 . DG 5 5 19381 1 . DT 6 6 19381 1 . DT 7 7 19381 1 . DA 8 8 19381 1 . DG 9 9 19381 1 . DG 10 10 19381 1 . DG 11 11 19381 1 . DT 12 12 19381 1 . DT 13 13 19381 1 . DA 14 14 19381 1 . DG 15 15 19381 1 . DG 16 16 19381 1 . DG 17 17 19381 1 . DT 18 18 19381 1 . DT 19 19 19381 1 . DA 20 20 19381 1 . DG 21 21 19381 1 . DG 22 22 19381 1 . DG 23 23 19381 1 . DA 24 24 19381 1 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 19381 _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 $DNA . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19381 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 19381 _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 $DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19381 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_0G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_0G _Chem_comp.Entry_ID 19381 _Chem_comp.ID 0G _Chem_comp.Provenance PDB _Chem_comp.Name L-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'L-RNA LINKING' _Chem_comp.BMRB_code 0G _Chem_comp.PDB_code 0G _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 G _Chem_comp.Three_letter_code 0G _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O8 P' _Chem_comp.Formula_weight 363.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1R3O _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 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 19381 0G c1nc2c(n1[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19381 0G InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m0/s1 InChI InChI 1.03 19381 0G NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O SMILES_CANONICAL CACTVS 3.352 19381 0G NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.352 19381 0G O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 11.02 19381 0G RQFCJASXJCIDSX-GIMIYPNGSA-N InChIKey InChI 1.03 19381 0G stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-amino-9-(5-O-phosphono-beta-L-ribofuranosyl)-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 11.02 19381 0G '[(2S,3R,4S,5S)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 19381 0G 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 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -0.152 . 9.207 . 101.515 . 5.533 1.650 -1.680 1 . 19381 0G P P P P . P . . N 0 . . . 1 no no . . . . -0.042 . 10.077 . 100.154 . 5.111 0.872 -0.335 2 . 19381 0G OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 0.934 . 9.334 . 99.310 . 6.124 -0.161 -0.024 3 . 19381 0G OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -1.378 . 10.420 . 99.667 . 5.022 1.920 0.885 4 . 19381 0G O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 0.702 . 11.423 . 100.584 . 3.677 0.172 -0.547 5 . 19381 0G C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 2.049 . 11.343 . 101.009 . 3.076 -0.681 0.429 6 . 19381 0G C4' C4' C4' C4' . C . . S 0 . . . 1 no no . . . . 2.620 . 12.715 . 101.256 . 1.723 -1.175 -0.089 7 . 19381 0G O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 2.050 . 13.215 . 102.494 . 0.795 -0.074 -0.200 8 . 19381 0G C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 2.294 . 13.817 . 100.225 . 1.075 -2.136 0.932 9 . 19381 0G O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 3.108 . 13.748 . 99.033 . 1.306 -3.495 0.557 10 . 19381 0G C2' C2' C2' C2' . C . . S 0 . . . 1 no no . . . . 2.635 . 15.028 . 101.089 . -0.432 -1.803 0.856 11 . 19381 0G O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 4.035 . 15.198 . 101.300 . -1.177 -2.946 0.432 12 . 19381 0G C1' C1' C1' C1' . C . . S 0 . . . 1 no no . . . . 1.947 . 14.623 . 102.391 . -0.516 -0.680 -0.201 13 . 19381 0G N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 0.540 . 14.999 . 102.455 . -1.533 0.304 0.179 14 . 19381 0G C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -0.574 . 14.213 . 102.264 . -1.325 1.439 0.909 15 . 19381 0G N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -1.695 . 14.860 . 102.396 . -2.448 2.078 1.058 16 . 19381 0G C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.082 . 17.340 . 102.910 . -4.829 1.607 0.272 17 . 19381 0G O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -3.323 . 17.484 . 102.920 . -5.372 2.588 0.750 18 . 19381 0G C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -1.314 . 16.173 . 102.664 . -3.440 1.395 0.437 19 . 19381 0G N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.273 . 18.457 . 103.146 . -5.538 0.695 -0.429 20 . 19381 0G C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 0.110 . 18.450 . 103.143 . -4.920 -0.398 -0.959 21 . 19381 0G N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 0.713 . 19.634 . 103.375 . -5.666 -1.308 -1.666 22 . 19381 0G N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 0.848 . 17.361 . 102.926 . -3.629 -0.600 -0.824 23 . 19381 0G C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 0.073 . 16.269 . 102.704 . -2.863 0.256 -0.137 24 . 19381 0G HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no no . . . . 0.417 . 8.449 . 101.454 . 6.389 2.097 -1.624 25 . 19381 0G HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -1.484 . 10.099 . 98.779 . 4.376 2.627 0.750 26 . 19381 0G H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 2.095 . 10.763 . 101.943 . 3.727 -1.535 0.617 27 . 19381 0G H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 2.641 . 10.845 . 100.227 . 2.929 -0.126 1.356 28 . 19381 0G H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 3.708 . 12.552 . 101.233 . 1.844 -1.668 -1.053 29 . 19381 0G H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 1.277 . 13.784 . 99.808 . 1.460 -1.946 1.934 30 . 19381 0G HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 2.862 . 14.448 . 98.440 . 0.921 -4.142 1.163 31 . 19381 0G H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 2.321 . 15.985 . 100.647 . -0.794 -1.449 1.822 32 . 19381 0G HO2' HO2' HO2' HO'2 . H . . N 0 . . . 0 no no . . . . 4.183 . 15.964 . 101.842 . -1.110 -3.703 1.030 33 . 19381 0G H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 2.443 . 15.153 . 103.217 . -0.739 -1.098 -1.182 34 . 19381 0G H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -0.522 . 13.161 . 102.027 . -0.371 1.758 1.303 35 . 19381 0G H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -1.730 . 19.327 . 103.331 . -6.492 0.819 -0.555 36 . 19381 0G H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 1.711 . 19.693 . 103.384 . -6.619 -1.168 -1.783 37 . 19381 0G H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 0.162 . 20.452 . 103.538 . -5.241 -2.091 -2.049 38 . 19381 0G stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OP3 P no N 1 . 19381 0G 2 . SING OP3 HOP3 no N 2 . 19381 0G 3 . DOUB P OP1 no N 3 . 19381 0G 4 . SING P OP2 no N 4 . 19381 0G 5 . SING P O5' no N 5 . 19381 0G 6 . SING OP2 HOP2 no N 6 . 19381 0G 7 . SING O5' C5' no N 7 . 19381 0G 8 . SING C5' C4' no N 8 . 19381 0G 9 . SING C5' H5' no N 9 . 19381 0G 10 . SING C5' H5'' no N 10 . 19381 0G 11 . SING C4' O4' no N 11 . 19381 0G 12 . SING C4' C3' no N 12 . 19381 0G 13 . SING C4' H4' no N 13 . 19381 0G 14 . SING O4' C1' no N 14 . 19381 0G 15 . SING C3' O3' no N 15 . 19381 0G 16 . SING C3' C2' no N 16 . 19381 0G 17 . SING C3' H3' no N 17 . 19381 0G 18 . SING O3' HO3' no N 18 . 19381 0G 19 . SING C2' O2' no N 19 . 19381 0G 20 . SING C2' C1' no N 20 . 19381 0G 21 . SING C2' H2' no N 21 . 19381 0G 22 . SING O2' HO2' no N 22 . 19381 0G 23 . SING C1' N9 no N 23 . 19381 0G 24 . SING C1' H1' no N 24 . 19381 0G 25 . SING N9 C8 yes N 25 . 19381 0G 26 . SING N9 C4 yes N 26 . 19381 0G 27 . DOUB C8 N7 yes N 27 . 19381 0G 28 . SING C8 H8 no N 28 . 19381 0G 29 . SING N7 C5 yes N 29 . 19381 0G 30 . DOUB C6 O6 no N 30 . 19381 0G 31 . SING C6 C5 no N 31 . 19381 0G 32 . SING C6 N1 no N 32 . 19381 0G 33 . DOUB C5 C4 yes N 33 . 19381 0G 34 . SING N1 C2 no N 34 . 19381 0G 35 . SING N1 H1 no N 35 . 19381 0G 36 . SING C2 N2 no N 36 . 19381 0G 37 . DOUB C2 N3 no N 37 . 19381 0G 38 . SING N2 H21 no N 38 . 19381 0G 39 . SING N2 H22 no N 39 . 19381 0G 40 . SING N3 C4 no N 40 . 19381 0G stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19381 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*TP*TP*GP*LGP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' 'natural abundance' . . 1 $DNA . . 1.5 . . mM . . . . 19381 1 2 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 19381 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19381 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19381 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19381 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19381 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*TP*TP*GP*LGP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' 'natural abundance' . . 1 $DNA . . 1.5 . . mM . . . . 19381 2 2 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 19381 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19381 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19381 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19381 _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' 30 . mM 19381 1 pH 7 . pH 19381 1 pressure 1 . atm 19381 1 temperature 298 . K 19381 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19381 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19381 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19381 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 19381 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19381 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19381 _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 . 600 . . . 19381 1 2 spectrometer_2 Bruker Avance . 700 . . . 19381 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 19381 _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 . . . . . . . . . . . . . . . . . . . . . 19381 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19381 1 3 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19381 1 4 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19381 1 5 '2D 1H-1H COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19381 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 19381 _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 19381 _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 1.00000000 . . . . . . . . . 19381 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 19381 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 . 19381 1 2 '2D 1H-1H NOESY' 2 $sample_2 . 19381 1 3 '2D 1H-13C HSQC' 1 $sample_1 . 19381 1 4 '2D 1H-1H TOCSY' 2 $sample_2 . 19381 1 5 '2D 1H-1H COSY' 2 $sample_2 . 19381 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 DT H1' H 1 5.792 . . . . . . A 1 DT H1' . 19381 1 2 . 1 1 1 1 DT H2' H 1 1.775 . . . . . . A 1 DT H2' . 19381 1 3 . 1 1 1 1 DT H2'' H 1 2.332 . . . . . . A 1 DT H2'' . 19381 1 4 . 1 1 1 1 DT H3' H 1 4.637 . . . . . . A 1 DT H3' . 19381 1 5 . 1 1 1 1 DT H4' H 1 4.295 . . . . . . A 1 DT H4' . 19381 1 6 . 1 1 1 1 DT H6 H 1 7.423 . . . . . . A 1 DT H6 . 19381 1 7 . 1 1 1 1 DT H71 H 1 1.432 . . . . . . A 1 DT H71 . 19381 1 8 . 1 1 1 1 DT H72 H 1 1.432 . . . . . . A 1 DT H72 . 19381 1 9 . 1 1 1 1 DT H73 H 1 1.432 . . . . . . A 1 DT H73 . 19381 1 10 . 1 1 2 2 DT H1' H 1 6.218 . . . . . . A 2 DT H1' . 19381 1 11 . 1 1 2 2 DT H2' H 1 2.147 . . . . . . A 2 DT H2' . 19381 1 12 . 1 1 2 2 DT H2'' H 1 2.350 . . . . . . A 2 DT H2'' . 19381 1 13 . 1 1 2 2 DT H3' H 1 4.703 . . . . . . A 2 DT H3' . 19381 1 14 . 1 1 2 2 DT H4' H 1 3.890 . . . . . . A 2 DT H4' . 19381 1 15 . 1 1 2 2 DT H6 H 1 7.532 . . . . . . A 2 DT H6 . 19381 1 16 . 1 1 2 2 DT H71 H 1 1.430 . . . . . . A 2 DT H71 . 19381 1 17 . 1 1 2 2 DT H72 H 1 1.430 . . . . . . A 2 DT H72 . 19381 1 18 . 1 1 2 2 DT H73 H 1 1.430 . . . . . . A 2 DT H73 . 19381 1 19 . 1 1 3 3 DG H1 H 1 11.963 . . . . . . A 3 DG H1 . 19381 1 20 . 1 1 3 3 DG H1' H 1 6.243 . . . . . . A 3 DG H1' . 19381 1 21 . 1 1 3 3 DG H2' H 1 3.692 . . . . . . A 3 DG H2' . 19381 1 22 . 1 1 3 3 DG H2'' H 1 3.045 . . . . . . A 3 DG H2'' . 19381 1 23 . 1 1 3 3 DG H3' H 1 4.858 . . . . . . A 3 DG H3' . 19381 1 24 . 1 1 3 3 DG H4' H 1 4.466 . . . . . . A 3 DG H4' . 19381 1 25 . 1 1 3 3 DG H8 H 1 7.637 . . . . . . A 3 DG H8 . 19381 1 26 . 1 1 4 4 LCG H1 H 1 11.843 . . . . . . A 4 LCG H1 . 19381 1 27 . 1 1 4 4 LCG H1' H 1 5.626 . . . . . . A 4 LCG H1' . 19381 1 28 . 1 1 4 4 LCG H2' H 1 4.513 . . . . . . A 4 LCG H2' . 19381 1 29 . 1 1 4 4 LCG H3' H 1 4.734 . . . . . . A 4 LCG H3' . 19381 1 30 . 1 1 4 4 LCG H5' H 1 4.462 . . . . . . A 4 LCG H5' . 19381 1 31 . 1 1 4 4 LCG H5'' H 1 4.355 . . . . . . A 4 LCG H5'' . 19381 1 32 . 1 1 4 4 LCG H6'1 H 1 3.956 . . . . . . A 4 LCG H6'1 . 19381 1 33 . 1 1 4 4 LCG H6'2 H 1 3.925 . . . . . . A 4 LCG H6'2 . 19381 1 34 . 1 1 4 4 LCG H8 H 1 7.508 . . . . . . A 4 LCG H8 . 19381 1 35 . 1 1 5 5 DG H1 H 1 11.278 . . . . . . A 5 DG H1 . 19381 1 36 . 1 1 5 5 DG H1' H 1 6.445 . . . . . . A 5 DG H1' . 19381 1 37 . 1 1 5 5 DG H2' H 1 2.589 . . . . . . A 5 DG H2' . 19381 1 38 . 1 1 5 5 DG H2'' H 1 2.667 . . . . . . A 5 DG H2'' . 19381 1 39 . 1 1 5 5 DG H3' H 1 5.027 . . . . . . A 5 DG H3' . 19381 1 40 . 1 1 5 5 DG H4' H 1 4.561 . . . . . . A 5 DG H4' . 19381 1 41 . 1 1 5 5 DG H8 H 1 7.981 . . . . . . A 5 DG H8 . 19381 1 42 . 1 1 6 6 DT H1' H 1 6.440 . . . . . . A 6 DT H1' . 19381 1 43 . 1 1 6 6 DT H2' H 1 2.446 . . . . . . A 6 DT H2' . 19381 1 44 . 1 1 6 6 DT H2'' H 1 2.587 . . . . . . A 6 DT H2'' . 19381 1 45 . 1 1 6 6 DT H3' H 1 4.937 . . . . . . A 6 DT H3' . 19381 1 46 . 1 1 6 6 DT H4' H 1 4.415 . . . . . . A 6 DT H4' . 19381 1 47 . 1 1 6 6 DT H6 H 1 7.780 . . . . . . A 6 DT H6 . 19381 1 48 . 1 1 6 6 DT H71 H 1 2.066 . . . . . . A 6 DT H71 . 19381 1 49 . 1 1 6 6 DT H72 H 1 2.066 . . . . . . A 6 DT H72 . 19381 1 50 . 1 1 6 6 DT H73 H 1 2.066 . . . . . . A 6 DT H73 . 19381 1 51 . 1 1 7 7 DT H1' H 1 6.216 . . . . . . A 7 DT H1' . 19381 1 52 . 1 1 7 7 DT H2' H 1 1.893 . . . . . . A 7 DT H2' . 19381 1 53 . 1 1 7 7 DT H2'' H 1 2.359 . . . . . . A 7 DT H2'' . 19381 1 54 . 1 1 7 7 DT H3' H 1 4.851 . . . . . . A 7 DT H3' . 19381 1 55 . 1 1 7 7 DT H4' H 1 4.282 . . . . . . A 7 DT H4' . 19381 1 56 . 1 1 7 7 DT H6 H 1 7.594 . . . . . . A 7 DT H6 . 19381 1 57 . 1 1 7 7 DT H71 H 1 2.040 . . . . . . A 7 DT H71 . 19381 1 58 . 1 1 7 7 DT H72 H 1 2.040 . . . . . . A 7 DT H72 . 19381 1 59 . 1 1 7 7 DT H73 H 1 2.040 . . . . . . A 7 DT H73 . 19381 1 60 . 1 1 8 8 DA H1' H 1 6.611 . . . . . . A 8 DA H1' . 19381 1 61 . 1 1 8 8 DA H2 H 1 8.345 . . . . . . A 8 DA H2 . 19381 1 62 . 1 1 8 8 DA H2' H 1 3.142 . . . . . . A 8 DA H2' . 19381 1 63 . 1 1 8 8 DA H2'' H 1 2.903 . . . . . . A 8 DA H2'' . 19381 1 64 . 1 1 8 8 DA H3' H 1 5.205 . . . . . . A 8 DA H3' . 19381 1 65 . 1 1 8 8 DA H4' H 1 4.601 . . . . . . A 8 DA H4' . 19381 1 66 . 1 1 8 8 DA H8 H 1 8.607 . . . . . . A 8 DA H8 . 19381 1 67 . 1 1 9 9 DG H1 H 1 11.683 . . . . . . A 9 DG H1 . 19381 1 68 . 1 1 9 9 DG H1' H 1 5.988 . . . . . . A 9 DG H1' . 19381 1 69 . 1 1 9 9 DG H2' H 1 3.367 . . . . . . A 9 DG H2' . 19381 1 70 . 1 1 9 9 DG H2'' H 1 3.026 . . . . . . A 9 DG H2'' . 19381 1 71 . 1 1 9 9 DG H3' H 1 5.084 . . . . . . A 9 DG H3' . 19381 1 72 . 1 1 9 9 DG H4' H 1 4.430 . . . . . . A 9 DG H4' . 19381 1 73 . 1 1 9 9 DG H8 H 1 7.339 . . . . . . A 9 DG H8 . 19381 1 74 . 1 1 10 10 DG H1 H 1 12.104 . . . . . . A 10 DG H1 . 19381 1 75 . 1 1 10 10 DG H1' H 1 5.878 . . . . . . A 10 DG H1' . 19381 1 76 . 1 1 10 10 DG H2' H 1 2.534 . . . . . . A 10 DG H2' . 19381 1 77 . 1 1 10 10 DG H2'' H 1 2.809 . . . . . . A 10 DG H2'' . 19381 1 78 . 1 1 10 10 DG H3' H 1 5.147 . . . . . . A 10 DG H3' . 19381 1 79 . 1 1 10 10 DG H4' H 1 4.361 . . . . . . A 10 DG H4' . 19381 1 80 . 1 1 10 10 DG H8 H 1 7.990 . . . . . . A 10 DG H8 . 19381 1 81 . 1 1 11 11 DG H1 H 1 11.520 . . . . . . A 11 DG H1 . 19381 1 82 . 1 1 11 11 DG H1' H 1 6.251 . . . . . . A 11 DG H1' . 19381 1 83 . 1 1 11 11 DG H2' H 1 2.762 . . . . . . A 11 DG H2' . 19381 1 84 . 1 1 11 11 DG H2'' H 1 2.604 . . . . . . A 11 DG H2'' . 19381 1 85 . 1 1 11 11 DG H3' H 1 5.108 . . . . . . A 11 DG H3' . 19381 1 86 . 1 1 11 11 DG H4' H 1 4.547 . . . . . . A 11 DG H4' . 19381 1 87 . 1 1 11 11 DG H8 H 1 8.011 . . . . . . A 11 DG H8 . 19381 1 88 . 1 1 12 12 DT H1' H 1 6.250 . . . . . . A 12 DT H1' . 19381 1 89 . 1 1 12 12 DT H2' H 1 2.410 . . . . . . A 12 DT H2' . 19381 1 90 . 1 1 12 12 DT H2'' H 1 2.491 . . . . . . A 12 DT H2'' . 19381 1 91 . 1 1 12 12 DT H3' H 1 4.749 . . . . . . A 12 DT H3' . 19381 1 92 . 1 1 12 12 DT H4' H 1 4.247 . . . . . . A 12 DT H4' . 19381 1 93 . 1 1 12 12 DT H6 H 1 7.587 . . . . . . A 12 DT H6 . 19381 1 94 . 1 1 12 12 DT H71 H 1 1.905 . . . . . . A 12 DT H71 . 19381 1 95 . 1 1 12 12 DT H72 H 1 1.905 . . . . . . A 12 DT H72 . 19381 1 96 . 1 1 12 12 DT H73 H 1 1.905 . . . . . . A 12 DT H73 . 19381 1 97 . 1 1 13 13 DT H1' H 1 5.418 . . . . . . A 13 DT H1' . 19381 1 98 . 1 1 13 13 DT H2' H 1 1.370 . . . . . . A 13 DT H2' . 19381 1 99 . 1 1 13 13 DT H2'' H 1 2.124 . . . . . . A 13 DT H2'' . 19381 1 100 . 1 1 13 13 DT H3' H 1 4.535 . . . . . . A 13 DT H3' . 19381 1 101 . 1 1 13 13 DT H4' H 1 3.961 . . . . . . A 13 DT H4' . 19381 1 102 . 1 1 13 13 DT H6 H 1 6.706 . . . . . . A 13 DT H6 . 19381 1 103 . 1 1 13 13 DT H71 H 1 1.443 . . . . . . A 13 DT H71 . 19381 1 104 . 1 1 13 13 DT H72 H 1 1.443 . . . . . . A 13 DT H72 . 19381 1 105 . 1 1 13 13 DT H73 H 1 1.443 . . . . . . A 13 DT H73 . 19381 1 106 . 1 1 14 14 DA H1' H 1 6.329 . . . . . . A 14 DA H1' . 19381 1 107 . 1 1 14 14 DA H2 H 1 7.424 . . . . . . A 14 DA H2 . 19381 1 108 . 1 1 14 14 DA H2' H 1 2.335 . . . . . . A 14 DA H2' . 19381 1 109 . 1 1 14 14 DA H2'' H 1 2.584 . . . . . . A 14 DA H2'' . 19381 1 110 . 1 1 14 14 DA H3' H 1 4.721 . . . . . . A 14 DA H3' . 19381 1 111 . 1 1 14 14 DA H4' H 1 4.126 . . . . . . A 14 DA H4' . 19381 1 112 . 1 1 14 14 DA H8 H 1 7.857 . . . . . . A 14 DA H8 . 19381 1 113 . 1 1 15 15 DG H1 H 1 11.368 . . . . . . A 15 DG H1 . 19381 1 114 . 1 1 15 15 DG H1' H 1 6.118 . . . . . . A 15 DG H1' . 19381 1 115 . 1 1 15 15 DG H2' H 1 3.623 . . . . . . A 15 DG H2' . 19381 1 116 . 1 1 15 15 DG H2'' H 1 3.108 . . . . . . A 15 DG H2'' . 19381 1 117 . 1 1 15 15 DG H3' H 1 4.912 . . . . . . A 15 DG H3' . 19381 1 118 . 1 1 15 15 DG H4' H 1 4.516 . . . . . . A 15 DG H4' . 19381 1 119 . 1 1 15 15 DG H8 H 1 7.304 . . . . . . A 15 DG H8 . 19381 1 120 . 1 1 16 16 DG H1 H 1 11.259 . . . . . . A 16 DG H1 . 19381 1 121 . 1 1 16 16 DG H1' H 1 5.769 . . . . . . A 16 DG H1' . 19381 1 122 . 1 1 16 16 DG H2' H 1 2.562 . . . . . . A 16 DG H2' . 19381 1 123 . 1 1 16 16 DG H2'' H 1 2.490 . . . . . . A 16 DG H2'' . 19381 1 124 . 1 1 16 16 DG H3' H 1 5.056 . . . . . . A 16 DG H3' . 19381 1 125 . 1 1 16 16 DG H4' H 1 4.266 . . . . . . A 16 DG H4' . 19381 1 126 . 1 1 16 16 DG H8 H 1 7.356 . . . . . . A 16 DG H8 . 19381 1 127 . 1 1 17 17 DG H1 H 1 11.753 . . . . . . A 17 DG H1 . 19381 1 128 . 1 1 17 17 DG H1' H 1 6.018 . . . . . . A 17 DG H1' . 19381 1 129 . 1 1 17 17 DG H2' H 1 2.678 . . . . . . A 17 DG H2' . 19381 1 130 . 1 1 17 17 DG H2'' H 1 2.621 . . . . . . A 17 DG H2'' . 19381 1 131 . 1 1 17 17 DG H3' H 1 5.204 . . . . . . A 17 DG H3' . 19381 1 132 . 1 1 17 17 DG H4' H 1 4.444 . . . . . . A 17 DG H4' . 19381 1 133 . 1 1 17 17 DG H8 H 1 7.709 . . . . . . A 17 DG H8 . 19381 1 134 . 1 1 18 18 DT H1' H 1 6.375 . . . . . . A 18 DT H1' . 19381 1 135 . 1 1 18 18 DT H2' H 1 2.363 . . . . . . A 18 DT H2' . 19381 1 136 . 1 1 18 18 DT H2'' H 1 2.539 . . . . . . A 18 DT H2'' . 19381 1 137 . 1 1 18 18 DT H3' H 1 4.957 . . . . . . A 18 DT H3' . 19381 1 138 . 1 1 18 18 DT H4' H 1 4.463 . . . . . . A 18 DT H4' . 19381 1 139 . 1 1 18 18 DT H6 H 1 7.947 . . . . . . A 18 DT H6 . 19381 1 140 . 1 1 18 18 DT H71 H 1 2.073 . . . . . . A 18 DT H71 . 19381 1 141 . 1 1 18 18 DT H72 H 1 2.073 . . . . . . A 18 DT H72 . 19381 1 142 . 1 1 18 18 DT H73 H 1 2.073 . . . . . . A 18 DT H73 . 19381 1 143 . 1 1 19 19 DT H1' H 1 5.766 . . . . . . A 19 DT H1' . 19381 1 144 . 1 1 19 19 DT H2' H 1 1.011 . . . . . . A 19 DT H2' . 19381 1 145 . 1 1 19 19 DT H2'' H 1 1.757 . . . . . . A 19 DT H2'' . 19381 1 146 . 1 1 19 19 DT H3' H 1 4.718 . . . . . . A 19 DT H3' . 19381 1 147 . 1 1 19 19 DT H4' H 1 4.204 . . . . . . A 19 DT H4' . 19381 1 148 . 1 1 19 19 DT H6 H 1 7.259 . . . . . . A 19 DT H6 . 19381 1 149 . 1 1 19 19 DT H71 H 1 1.540 . . . . . . A 19 DT H71 . 19381 1 150 . 1 1 19 19 DT H72 H 1 1.540 . . . . . . A 19 DT H72 . 19381 1 151 . 1 1 19 19 DT H73 H 1 1.540 . . . . . . A 19 DT H73 . 19381 1 152 . 1 1 20 20 DA H1' H 1 6.117 . . . . . . A 20 DA H1' . 19381 1 153 . 1 1 20 20 DA H2 H 1 8.032 . . . . . . A 20 DA H2 . 19381 1 154 . 1 1 20 20 DA H2' H 1 2.922 . . . . . . A 20 DA H2' . 19381 1 155 . 1 1 20 20 DA H2'' H 1 2.835 . . . . . . A 20 DA H2'' . 19381 1 156 . 1 1 20 20 DA H3' H 1 5.016 . . . . . . A 20 DA H3' . 19381 1 157 . 1 1 20 20 DA H4' H 1 4.353 . . . . . . A 20 DA H4' . 19381 1 158 . 1 1 20 20 DA H8 H 1 8.105 . . . . . . A 20 DA H8 . 19381 1 159 . 1 1 21 21 DG H1 H 1 11.457 . . . . . . A 21 DG H1 . 19381 1 160 . 1 1 21 21 DG H1' H 1 6.040 . . . . . . A 21 DG H1' . 19381 1 161 . 1 1 21 21 DG H2' H 1 3.426 . . . . . . A 21 DG H2' . 19381 1 162 . 1 1 21 21 DG H2'' H 1 2.967 . . . . . . A 21 DG H2'' . 19381 1 163 . 1 1 21 21 DG H3' H 1 4.999 . . . . . . A 21 DG H3' . 19381 1 164 . 1 1 21 21 DG H4' H 1 4.465 . . . . . . A 21 DG H4' . 19381 1 165 . 1 1 21 21 DG H8 H 1 7.342 . . . . . . A 21 DG H8 . 19381 1 166 . 1 1 22 22 DG H1 H 1 11.967 . . . . . . A 22 DG H1 . 19381 1 167 . 1 1 22 22 DG H1' H 1 5.794 . . . . . . A 22 DG H1' . 19381 1 168 . 1 1 22 22 DG H2' H 1 2.570 . . . . . . A 22 DG H2' . 19381 1 169 . 1 1 22 22 DG H2'' H 1 2.737 . . . . . . A 22 DG H2'' . 19381 1 170 . 1 1 22 22 DG H3' H 1 5.092 . . . . . . A 22 DG H3' . 19381 1 171 . 1 1 22 22 DG H4' H 1 4.389 . . . . . . A 22 DG H4' . 19381 1 172 . 1 1 22 22 DG H8 H 1 7.901 . . . . . . A 22 DG H8 . 19381 1 173 . 1 1 23 23 DG H1 H 1 10.823 . . . . . . A 23 DG H1 . 19381 1 174 . 1 1 23 23 DG H1' H 1 5.930 . . . . . . A 23 DG H1' . 19381 1 175 . 1 1 23 23 DG H2' H 1 2.202 . . . . . . A 23 DG H2' . 19381 1 176 . 1 1 23 23 DG H2'' H 1 2.523 . . . . . . A 23 DG H2'' . 19381 1 177 . 1 1 23 23 DG H3' H 1 4.961 . . . . . . A 23 DG H3' . 19381 1 178 . 1 1 23 23 DG H4' H 1 4.408 . . . . . . A 23 DG H4' . 19381 1 179 . 1 1 23 23 DG H8 H 1 7.544 . . . . . . A 23 DG H8 . 19381 1 180 . 1 1 24 24 DA H1' H 1 6.151 . . . . . . A 24 DA H1' . 19381 1 181 . 1 1 24 24 DA H2 H 1 7.559 . . . . . . A 24 DA H2 . 19381 1 182 . 1 1 24 24 DA H2' H 1 2.658 . . . . . . A 24 DA H2' . 19381 1 183 . 1 1 24 24 DA H2'' H 1 2.435 . . . . . . A 24 DA H2'' . 19381 1 184 . 1 1 24 24 DA H3' H 1 4.679 . . . . . . A 24 DA H3' . 19381 1 185 . 1 1 24 24 DA H4' H 1 4.231 . . . . . . A 24 DA H4' . 19381 1 186 . 1 1 24 24 DA H8 H 1 7.856 . . . . . . A 24 DA H8 . 19381 1 stop_ save_