data_34056 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34056 _Entry.Title ; Structure of DNA AGCGA-quadruplex adopted by 15-mer oligonucleotide found in regulatory region of the PLEKHG3 human gene with G11 to I11 mutation, d(GCGAGGGAGCIAGGG),VK34_I11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-19 _Entry.Accession_date 2016-10-19 _Entry.Last_release_date 2017-05-22 _Entry.Original_release_date 2017-05-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 V. Kocman V. . . . 34056 2 J. Plavec J. . . . 34056 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AGCGA-quadruplex . 34056 'AGCGA-quadruplex family' . 34056 DNA . 34056 'G-G N1-carboniyl symmetric base pair' . 34056 'PLEKHG3 gene' . 34056 inosine . 34056 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34056 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 79 34056 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 . . 2017-05-25 . original BMRB . 34056 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5M4W 'BMRB Entry Tracking System' 34056 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34056 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/ncomms15355 _Citation.PubMed_ID 28513602 _Citation.Full_citation . _Citation.Title ; Tetrahelical structural family adopted by AGCGA-rich regulatory DNA regions. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 15355 _Citation.Page_last 15355 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 V. Kocman V. . . . 34056 1 2 J. Plavec J. . . . 34056 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34056 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*IP*AP*GP*GP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34056 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34056 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34056 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCGAGGGAGCXAGGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4750.071 _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 . DG . 34056 1 2 . DC . 34056 1 3 . DG . 34056 1 4 . DA . 34056 1 5 . DG . 34056 1 6 . DG . 34056 1 7 . DG . 34056 1 8 . DA . 34056 1 9 . DG . 34056 1 10 . DC . 34056 1 11 . DI . 34056 1 12 . DA . 34056 1 13 . DG . 34056 1 14 . DG . 34056 1 15 . DG . 34056 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 . DG 1 1 34056 1 . DC 2 2 34056 1 . DG 3 3 34056 1 . DA 4 4 34056 1 . DG 5 5 34056 1 . DG 6 6 34056 1 . DG 7 7 34056 1 . DA 8 8 34056 1 . DG 9 9 34056 1 . DC 10 10 34056 1 . DI 11 11 34056 1 . DA 12 12 34056 1 . DG 13 13 34056 1 . DG 14 14 34056 1 . DG 15 15 34056 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 34056 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34056 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 34056 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34056 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DI _Chem_comp.Entry_ID 34056 _Chem_comp.ID DI _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYINOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code DI _Chem_comp.PDB_code DI _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 OIP _Chem_comp.One_letter_code I _Chem_comp.Three_letter_code DI _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/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 H13 N4 O7 P' _Chem_comp.Formula_weight 332.207 _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 yes _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 ; InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1 ; InChI InChI 1.03 34056 DI O=C1c2ncn(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 34056 DI O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23 SMILES_CANONICAL CACTVS 3.341 34056 DI O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23 SMILES CACTVS 3.341 34056 DI PHNGFPPXDJJADG-RRKCRQDMSA-N InChIKey InChI 1.03 34056 DI c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CNC2=O SMILES 'OpenEye OEToolkits' 1.5.0 34056 DI c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CNC2=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34056 DI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-5'-inosinic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 34056 DI '[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34056 DI 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 . . . . . . . . . . 0.339 -0.227 -4.868 1 . 34056 DI P P P P . P . . N 0 . . . 1 no no . . . . 61.863 . 1.854 . 4.986 . 1.592 -1.245 -4.964 2 . 34056 DI OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 62.553 . 1.821 . 3.701 . 2.575 -0.951 -6.059 3 . 34056 DI OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 61.488 . 3.190 . 5.614 . 0.886 -2.697 -5.051 4 . 34056 DI O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 62.730 . 1.116 . 6.017 . 2.211 -1.232 -3.468 5 . 34056 DI C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 62.869 . -0.279 . 5.966 . 1.348 -1.500 -2.377 6 . 34056 DI C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 64.276 . -0.596 . 6.398 . 2.156 -1.432 -1.088 7 . 34056 DI O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 64.509 . -2.015 . 6.640 . 2.678 -0.093 -0.958 8 . 34056 DI C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 65.465 . -0.054 . 5.595 . 1.309 -1.697 0.152 9 . 34056 DI O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 66.497 . 0.204 . 6.513 . 2.127 -2.250 1.180 10 . 34056 DI C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 65.793 . -1.280 . 4.755 . 0.878 -0.312 0.578 11 . 34056 DI C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 65.589 . -2.419 . 5.757 . 2.101 0.516 0.211 12 . 34056 DI N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 65.144 . -3.696 . 5.266 . 1.818 1.923 -0.049 13 . 34056 DI C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 65.733 . -4.905 . 5.635 . 1.431 2.464 -1.253 14 . 34056 DI N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 65.106 . -5.938 . 5.081 . 1.248 3.768 -1.186 15 . 34056 DI C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 64.065 . -5.367 . 4.341 . 1.530 4.073 0.114 16 . 34056 DI C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 63.073 . -6.003 . 3.576 . 1.498 5.359 0.762 17 . 34056 DI O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 62.956 . -7.253 . 3.442 . 1.196 6.400 0.193 18 . 34056 DI N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 62.195 . -5.116 . 2.969 . 1.856 5.247 2.113 19 . 34056 DI C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 62.250 . -3.698 . 3.091 . 2.196 4.035 2.726 20 . 34056 DI N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 63.228 . -3.090 . 3.861 . 2.227 2.870 2.145 21 . 34056 DI C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 64.072 . -3.969 . 4.431 . 1.883 2.958 0.840 22 . 34056 DI HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -0.449 . 0.022 . 0.837 . -0.163 -0.014 -5.684 23 . 34056 DI HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 60.548 . 3.226 . 5.745 . 0.508 -2.990 -5.907 24 . 34056 DI H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 62.677 . -0.655 . 4.950 . 0.551 -0.756 -2.359 25 . 34056 DI H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 62.145 . -0.760 . 6.640 . 0.917 -2.495 -2.497 26 . 34056 DI H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 64.275 . -0.006 . 7.327 . 3.008 -2.117 -1.157 27 . 34056 DI H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 65.301 . 0.862 . 5.008 . 0.475 -2.383 -0.018 28 . 34056 DI HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 67.325 . 0.262 . 6.051 . 2.928 -1.706 1.218 29 . 34056 DI H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 66.801 . -1.256 . 4.316 . 0.008 0.008 -0.009 30 . 34056 DI H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 65.128 . -1.373 . 3.884 . 0.635 -0.225 1.641 31 . 34056 DI H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 66.593 . -2.566 . 6.181 . 2.853 0.503 1.007 32 . 34056 DI H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 66.589 . -4.991 . 6.288 . 1.301 1.856 -2.138 33 . 34056 DI H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 61.467 . -5.502 . 2.402 . 1.869 6.091 2.678 34 . 34056 DI H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 61.521 . -3.090 . 2.577 . 2.448 4.153 3.791 35 . 34056 DI 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 . 34056 DI 2 . SING OP3 HOP3 no N 2 . 34056 DI 3 . DOUB P OP1 no N 3 . 34056 DI 4 . SING P OP2 no N 4 . 34056 DI 5 . SING P O5' no N 5 . 34056 DI 6 . SING OP2 HOP2 no N 6 . 34056 DI 7 . SING O5' C5' no N 7 . 34056 DI 8 . SING C5' C4' no N 8 . 34056 DI 9 . SING C5' H5' no N 9 . 34056 DI 10 . SING C5' H5'' no N 10 . 34056 DI 11 . SING C4' O4' no N 11 . 34056 DI 12 . SING C4' C3' no N 12 . 34056 DI 13 . SING C4' H4' no N 13 . 34056 DI 14 . SING O4' C1' no N 14 . 34056 DI 15 . SING C3' O3' no N 15 . 34056 DI 16 . SING C3' C2' no N 16 . 34056 DI 17 . SING C3' H3' no N 17 . 34056 DI 18 . SING O3' HO3' no N 18 . 34056 DI 19 . SING C2' C1' no N 19 . 34056 DI 20 . SING C2' H2' no N 20 . 34056 DI 21 . SING C2' H2'' no N 21 . 34056 DI 22 . SING C1' N9 no N 22 . 34056 DI 23 . SING C1' H1' no N 23 . 34056 DI 24 . SING N9 C8 yes N 24 . 34056 DI 25 . SING N9 C4 yes N 25 . 34056 DI 26 . DOUB C8 N7 yes N 26 . 34056 DI 27 . SING C8 H8 no N 27 . 34056 DI 28 . SING N7 C5 yes N 28 . 34056 DI 29 . SING C5 C6 no N 29 . 34056 DI 30 . DOUB C5 C4 yes N 30 . 34056 DI 31 . DOUB C6 O6 no N 31 . 34056 DI 32 . SING C6 N1 no N 32 . 34056 DI 33 . SING N1 C2 no N 33 . 34056 DI 34 . SING N1 H1 no N 34 . 34056 DI 35 . DOUB C2 N3 no N 35 . 34056 DI 36 . SING C2 H2 no N 36 . 34056 DI 37 . SING N3 C4 no N 37 . 34056 DI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34056 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details "1 mM DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*IP*AP*GP*GP*G)-3'), 100 mM LiCl, 90% H2O/10% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*IP*AP*GP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34056 1 2 LiCl 'natural abundance' . . . . . . 100 . . mM . . . . 34056 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34056 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details "1 mM residue specific 15N labeled DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*IP*AP*GP*GP*G)-3'), 100 mM LiCl, 90% H2O/10% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*GP*CP*GP*AP*GP*GP*GP*AP*GP*CP*IP*AP*GP*GP*G)-3')" 'residue specific 15N labeled' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34056 2 2 LiCl 'natural abundance' . . . . . . 100 . . mM . . . . 34056 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 34056 _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' 100 . mM 34056 1 pH 6 . pH 34056 1 pressure 1 . atm 34056 1 temperature 273 . K 34056 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34056 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34056 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34056 1 'structure calculation' 34056 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34056 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34056 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34056 2 'peak picking' 34056 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34056 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent-Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34056 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent-Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34056 _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 NMR_spectrometer_1 Agilent-Varian 'Uniform NMR System' . 600 . . . 34056 1 2 NMR_spectrometer_2 Agilent-Varian 'Uniform NMR System' . 800 . . . 34056 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 34056 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34056 1 2 '1D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34056 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34056 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34056 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 34056 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34056 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . isotropic 34056 1 2 '1D 1H-15N HSQC' . . isotropic 34056 1 3 '2D 1H-15N HSQC' . . isotropic 34056 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 DG H1 H 1 12.753 0.003 17 1 . . . A 1 DG H1 . 34056 1 2 . 1 1 1 1 DG H1' H 1 5.93 0.002 9 1 . . . A 1 DG H1' . 34056 1 3 . 1 1 1 1 DG H2' H 1 2.485 0.006 4 1 . . . A 1 DG H2' . 34056 1 4 . 1 1 1 1 DG H2'' H 1 2.7 0.006 4 1 . . . A 1 DG H2'' . 34056 1 5 . 1 1 1 1 DG H3' H 1 4.793 0.006 5 1 . . . A 1 DG H3' . 34056 1 6 . 1 1 1 1 DG H8 H 1 7.911 0.002 5 1 . . . A 1 DG H8 . 34056 1 7 . 1 1 2 2 DC H1' H 1 6.031 0.001 8 1 . . . A 2 DC H1' . 34056 1 8 . 1 1 2 2 DC H2' H 1 1.657 0.003 7 1 . . . A 2 DC H2' . 34056 1 9 . 1 1 2 2 DC H2'' H 1 2.254 0.005 7 1 . . . A 2 DC H2'' . 34056 1 10 . 1 1 2 2 DC H3' H 1 4.829 0.003 7 1 . . . A 2 DC H3' . 34056 1 11 . 1 1 2 2 DC H5 H 1 4.973 0 4 1 . . . A 2 DC H5 . 34056 1 12 . 1 1 2 2 DC H6 H 1 7.022 0.001 18 1 . . . A 2 DC H6 . 34056 1 13 . 1 1 2 2 DC H41 H 1 8.42 0.003 11 1 . . . A 2 DC H41 . 34056 1 14 . 1 1 2 2 DC H42 H 1 6.817 0.003 12 1 . . . A 2 DC H42 . 34056 1 15 . 1 1 3 3 DG H1 H 1 10.385 0.005 15 1 . . . A 3 DG H1 . 34056 1 16 . 1 1 3 3 DG H1' H 1 6.035 0.002 9 1 . . . A 3 DG H1' . 34056 1 17 . 1 1 3 3 DG H2' H 1 2.795 0.008 5 1 . . . A 3 DG H2' . 34056 1 18 . 1 1 3 3 DG H2'' H 1 2.869 0.003 5 1 . . . A 3 DG H2'' . 34056 1 19 . 1 1 3 3 DG H3' H 1 4.531 0.004 8 1 . . . A 3 DG H3' . 34056 1 20 . 1 1 3 3 DG H8 H 1 8.24 0.001 15 1 . . . A 3 DG H8 . 34056 1 21 . 1 1 3 3 DG H21 H 1 9.299 0.007 4 1 . . . A 3 DG H21 . 34056 1 22 . 1 1 4 4 DA H1' H 1 5.366 0.004 6 1 . . . A 4 DA H1' . 34056 1 23 . 1 1 4 4 DA H2 H 1 7.65 0.002 8 1 . . . A 4 DA H2 . 34056 1 24 . 1 1 4 4 DA H2' H 1 2.206 0.002 5 1 . . . A 4 DA H2' . 34056 1 25 . 1 1 4 4 DA H2'' H 1 0.558 0.003 7 1 . . . A 4 DA H2'' . 34056 1 26 . 1 1 4 4 DA H3' H 1 4.77 0.002 5 1 . . . A 4 DA H3' . 34056 1 27 . 1 1 4 4 DA H8 H 1 7.491 0.003 20 1 . . . A 4 DA H8 . 34056 1 28 . 1 1 5 5 DG H1 H 1 10.517 0.004 5 1 . . . A 5 DG H1 . 34056 1 29 . 1 1 5 5 DG H1' H 1 5.663 0.002 6 1 . . . A 5 DG H1' . 34056 1 30 . 1 1 5 5 DG H2' H 1 2.452 0.002 4 1 . . . A 5 DG H2' . 34056 1 31 . 1 1 5 5 DG H2'' H 1 2.939 0.001 4 1 . . . A 5 DG H2'' . 34056 1 32 . 1 1 5 5 DG H3' H 1 4.735 0.002 5 1 . . . A 5 DG H3' . 34056 1 33 . 1 1 5 5 DG H8 H 1 6.919 0.001 15 1 . . . A 5 DG H8 . 34056 1 34 . 1 1 6 6 DG H1 H 1 10.986 0.003 7 1 . . . A 6 DG H1 . 34056 1 35 . 1 1 6 6 DG H1' H 1 5.687 0.007 8 1 . . . A 6 DG H1' . 34056 1 36 . 1 1 6 6 DG H2' H 1 1.967 0.003 6 1 . . . A 6 DG H2' . 34056 1 37 . 1 1 6 6 DG H2'' H 1 2.113 0.004 6 1 . . . A 6 DG H2'' . 34056 1 38 . 1 1 6 6 DG H3' H 1 4.864 0.003 4 1 . . . A 6 DG H3' . 34056 1 39 . 1 1 6 6 DG H8 H 1 7.386 0.003 11 1 . . . A 6 DG H8 . 34056 1 40 . 1 1 7 7 DG H1 H 1 10.441 0.005 7 1 . . . A 7 DG H1 . 34056 1 41 . 1 1 7 7 DG H1' H 1 5.938 0.003 11 1 . . . A 7 DG H1' . 34056 1 42 . 1 1 7 7 DG H2' H 1 2.685 0.009 6 1 . . . A 7 DG H2' . 34056 1 43 . 1 1 7 7 DG H2'' H 1 2.897 0.014 7 1 . . . A 7 DG H2'' . 34056 1 44 . 1 1 7 7 DG H3' H 1 4.506 0.006 8 1 . . . A 7 DG H3' . 34056 1 45 . 1 1 7 7 DG H8 H 1 8.144 0.003 18 1 . . . A 7 DG H8 . 34056 1 46 . 1 1 7 7 DG H21 H 1 8.823 0.004 3 1 . . . A 7 DG H21 . 34056 1 47 . 1 1 8 8 DA H1' H 1 5.568 0.003 12 1 . . . A 8 DA H1' . 34056 1 48 . 1 1 8 8 DA H2 H 1 7.888 0.003 7 1 . . . A 8 DA H2 . 34056 1 49 . 1 1 8 8 DA H2' H 1 1.01 0.002 8 1 . . . A 8 DA H2' . 34056 1 50 . 1 1 8 8 DA H2'' H 1 2.328 0.004 4 1 . . . A 8 DA H2'' . 34056 1 51 . 1 1 8 8 DA H3' H 1 4.761 0.002 5 1 . . . A 8 DA H3' . 34056 1 52 . 1 1 8 8 DA H8 H 1 7.274 0.005 18 1 . . . A 8 DA H8 . 34056 1 53 . 1 1 9 9 DG H1 H 1 12.947 0.003 20 1 . . . A 9 DG H1 . 34056 1 54 . 1 1 9 9 DG H1' H 1 5.33 0.004 12 1 . . . A 9 DG H1' . 34056 1 55 . 1 1 9 9 DG H2' H 1 2.473 0.005 5 1 . . . A 9 DG H2' . 34056 1 56 . 1 1 9 9 DG H2'' H 1 2.615 0.002 5 1 . . . A 9 DG H2'' . 34056 1 57 . 1 1 9 9 DG H3' H 1 4.897 0.001 7 1 . . . A 9 DG H3' . 34056 1 58 . 1 1 9 9 DG H8 H 1 7.93 0.003 10 1 . . . A 9 DG H8 . 34056 1 59 . 1 1 10 10 DC H1' H 1 5.826 0.002 10 1 . . . A 10 DC H1' . 34056 1 60 . 1 1 10 10 DC H2' H 1 1.829 0.004 6 1 . . . A 10 DC H2' . 34056 1 61 . 1 1 10 10 DC H2'' H 1 2.25 0.006 5 1 . . . A 10 DC H2'' . 34056 1 62 . 1 1 10 10 DC H3' H 1 4.758 0.002 5 1 . . . A 10 DC H3' . 34056 1 63 . 1 1 10 10 DC H5 H 1 5.248 0.003 7 1 . . . A 10 DC H5 . 34056 1 64 . 1 1 10 10 DC H6 H 1 7.208 0.003 15 1 . . . A 10 DC H6 . 34056 1 65 . 1 1 10 10 DC H41 H 1 8.052 0.003 7 1 . . . A 10 DC H41 . 34056 1 66 . 1 1 10 10 DC H42 H 1 6.589 0.002 10 1 . . . A 10 DC H42 . 34056 1 67 . 1 1 11 11 DI H1' H 1 5.659 0.002 7 1 . . . A 11 DI H1' . 34056 1 68 . 1 1 11 11 DI H2' H 1 2.111 0.002 2 1 . . . A 11 DI H2' . 34056 1 69 . 1 1 11 11 DI H2'' H 1 2.369 0.001 2 1 . . . A 11 DI H2'' . 34056 1 70 . 1 1 11 11 DI H8 H 1 7.966 0.004 9 1 . . . A 11 DI H8 . 34056 1 71 . 1 1 12 12 DA H1' H 1 5.713 0 2 1 . . . A 12 DA H1' . 34056 1 72 . 1 1 12 12 DA H2' H 1 2.369 0 1 1 . . . A 12 DA H2' . 34056 1 73 . 1 1 12 12 DA H2'' H 1 2.442 0 1 1 . . . A 12 DA H2'' . 34056 1 74 . 1 1 12 12 DA H8 H 1 7.992 0.001 4 1 . . . A 12 DA H8 . 34056 1 75 . 1 1 13 13 DG H1' H 1 6.035 0.001 6 1 . . . A 13 DG H1' . 34056 1 76 . 1 1 13 13 DG H2' H 1 2.403 0.003 3 1 . . . A 13 DG H2' . 34056 1 77 . 1 1 13 13 DG H2'' H 1 2.626 0 3 1 . . . A 13 DG H2'' . 34056 1 78 . 1 1 13 13 DG H3' H 1 4.705 0.001 5 1 . . . A 13 DG H3' . 34056 1 79 . 1 1 13 13 DG H8 H 1 7.912 0.001 4 1 . . . A 13 DG H8 . 34056 1 stop_ save_