data_16356 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16356 _Entry.Title ; Structure of a two-G-tetrad intramolecular G-quadruplex formed by a variant human telomeric sequence in K+ solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-06-16 _Entry.Accession_date 2009-06-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Zhengjiang Zhang . . . 16356 2 Jixun Dai . . . 16356 3 Danzhou Yang . . . 16356 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' . 16356 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'human telomere G-quadruplex' . 16356 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16356 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 210 16356 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 4 . . 2010-07-15 2009-06-16 update BMRB 'update DNA residue label to two-letter code' 16356 3 . . 2010-05-28 2009-06-16 update BMRB 'edit entity name' 16356 2 . . 2010-02-10 2009-06-16 update BMRB 'completed entry citation' 16356 1 . . 2009-12-11 2009-06-16 original author 'original release' 16356 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KKA 'BMRB Entry Tracking System' 16356 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16356 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19946019 _Citation.Full_citation . _Citation.Title 'Structure of a two-G-tetrad intramolecular G-quadruplex formed by a variant human telomeric sequence in K+ solution: insights into the interconversion of human telomeric G-quadruplex structures.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 38 _Citation.Journal_issue 3 _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 1009 _Citation.Page_last 1021 _Citation.Year 2010 _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 Zhenjiang Zhang . . . 16356 1 2 Jixun Dai . . . 16356 1 3 Elizabeth Veliath . . . 16356 1 4 Roger Jones . A. . 16356 1 5 Danzhou Yang . . . 16356 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16356 _Assembly.ID 1 _Assembly.Name 5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*(INO)P*GP*GP*TP*TP*AP*GP*GP*GP*T)-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(5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*(INO)P*GP*GP*TP*TP*AP*GP*GP*GP*T)-3') 1 $entity A . yes native no no . . . 16356 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16356 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA(5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*(INO)P*GP*GP*TP*TP*AP*GP*GP*GP*T)-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 ; AGGGTTAGGGTTAXGGTTAG GGT ; _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 23 _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 'X stands for INO' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7095.636 _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 . 16356 1 2 . DG . 16356 1 3 . DG . 16356 1 4 . DG . 16356 1 5 . DT . 16356 1 6 . DT . 16356 1 7 . DA . 16356 1 8 . DG . 16356 1 9 . DG . 16356 1 10 . DG . 16356 1 11 . DT . 16356 1 12 . DT . 16356 1 13 . DA . 16356 1 14 . INO . 16356 1 15 . DG . 16356 1 16 . DG . 16356 1 17 . DT . 16356 1 18 . DT . 16356 1 19 . DA . 16356 1 20 . DG . 16356 1 21 . DG . 16356 1 22 . DG . 16356 1 23 . DT . 16356 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 . A 1 1 16356 1 . G 2 2 16356 1 . G 3 3 16356 1 . G 4 4 16356 1 . T 5 5 16356 1 . T 6 6 16356 1 . A 7 7 16356 1 . G 8 8 16356 1 . G 9 9 16356 1 . G 10 10 16356 1 . T 11 11 16356 1 . T 12 12 16356 1 . A 13 13 16356 1 . INO 14 14 16356 1 . G 15 15 16356 1 . G 16 16 16356 1 . T 17 17 16356 1 . T 18 18 16356 1 . A 19 19 16356 1 . G 20 20 16356 1 . G 21 21 16356 1 . G 22 22 16356 1 . T 23 23 16356 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 16356 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16356 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 16356 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16356 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_INO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_INO _Chem_comp.Entry_ID 16356 _Chem_comp.ID INO _Chem_comp.Provenance . _Chem_comp.Name '2-HYDROXYISONICOTINIC ACID N-OXIDE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code INO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code INO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C6 H5 N O4' _Chem_comp.Formula_weight 155.108 _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 3PCJ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 19:33:54 2008 ; _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 c1c[n+](c(cc1C(=O)O)O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 16356 INO c1c[n+](c(cc1C(=O)O)O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16356 INO InChI=1/C6H5NO4/c8-5-3-4(6(9)10)1-2-7(5)11/h1-3,8H,(H,9,10)/f/h9H InChI InChI 1.02b 16356 INO O=C(O)c1cc[n+]([O-])c(O)c1 SMILES ACDLabs 10.04 16356 INO OC(=O)c1cc[n+]([O-])c(O)c1 SMILES CACTVS 3.341 16356 INO OC(=O)c1cc[n+]([O-])c(O)c1 SMILES_CANONICAL CACTVS 3.341 16356 INO OFOAWMIVKVXKCO-BGGKNDAXCF InChIKey InChI 1.02b 16356 INO 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-hydroxy-1-oxido-pyridin-1-ium-4-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16356 INO '2-hydroxypyridine-4-carboxylic acid 1-oxide' 'SYSTEMATIC NAME' ACDLabs 10.04 16356 INO 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 N1 . N1 . . N . . N 1 . . . . yes no . . . . -41.389 . -13.367 . 9.757 . -1.810 0.525 0.007 1 . 16356 INO C2 . C2 . . C . . N 0 . . . . yes no . . . . -40.575 . -14.371 . 9.537 . -1.368 -0.722 0.018 2 . 16356 INO C3 . C3 . . C . . N 0 . . . . yes no . . . . -40.120 . -15.182 . 10.583 . -0.008 -0.992 0.011 3 . 16356 INO C4 . C4 . . C . . N 0 . . . . yes no . . . . -40.572 . -14.911 . 11.901 . 0.894 0.076 0.003 4 . 16356 INO C5 . C5 . . C . . N 0 . . . . yes no . . . . -41.444 . -13.823 . 12.112 . 0.379 1.378 -0.008 5 . 16356 INO C6 . C6 . . C . . N 0 . . . . yes no . . . . -41.851 . -13.064 . 11.000 . -0.988 1.559 -0.006 6 . 16356 INO C7 . C7 . . C . . N 0 . . . . no no . . . . -40.151 . -15.811 . 13.060 . 2.354 -0.163 0.001 7 . 16356 INO O1 . O1 . . O . . N 0 . . . . no no . . . . -39.380 . -16.762 . 12.906 . 2.783 -1.299 0.010 8 . 16356 INO O2 . O2 . . O . . N 0 . . . . no no . . . . -40.584 . -15.569 . 14.211 . 3.207 0.879 -0.013 9 . 16356 INO O3 . O3 . . O . . N 0 . . . . no no . . . . -40.221 . -14.626 . 8.388 . -2.256 -1.749 0.031 10 . 16356 INO O4 . O4 . . O . . N -1 . . . . no no . . . . -41.812 . -12.603 . 8.767 . -3.207 0.759 0.009 11 . 16356 INO H3 . H3 . . H . . N 0 . . . . no no . . . . -39.424 . -16.012 . 10.374 . 0.349 -2.011 0.019 12 . 16356 INO H5 . H5 . . H . . N 0 . . . . no no . . . . -41.800 . -13.571 . 13.125 . 1.043 2.230 -0.018 13 . 16356 INO H6 . H6 . . H . . N 0 . . . . no no . . . . -42.546 . -12.214 . 11.104 . -1.393 2.560 -0.014 14 . 16356 INO HO2 . HO2 . . H . . N 0 . . . . no no . . . . -40.322 . -16.129 . 14.932 . 4.161 0.723 -0.014 15 . 16356 INO HO3 . HO3 . . H . . N 0 . . . . no no . . . . -39.631 . -15.353 . 8.228 . -2.442 -1.969 -0.892 16 . 16356 INO 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 N1 C2 yes N 1 . 16356 INO 2 . DOUB N1 C6 yes N 2 . 16356 INO 3 . SING N1 O4 no N 3 . 16356 INO 4 . DOUB C2 C3 yes N 4 . 16356 INO 5 . SING C2 O3 no N 5 . 16356 INO 6 . SING C3 C4 yes N 6 . 16356 INO 7 . SING C3 H3 no N 7 . 16356 INO 8 . DOUB C4 C5 yes N 8 . 16356 INO 9 . SING C4 C7 no N 9 . 16356 INO 10 . SING C5 C6 yes N 10 . 16356 INO 11 . SING C5 H5 no N 11 . 16356 INO 12 . SING C6 H6 no N 12 . 16356 INO 13 . DOUB C7 O1 no N 13 . 16356 INO 14 . SING C7 O2 no N 14 . 16356 INO 15 . SING O2 HO2 no N 15 . 16356 INO 16 . SING O3 HO3 no N 16 . 16356 INO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16356 _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 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 16356 1 2 'potassium chloride' 'natural abundance' . . . . . . 60 . . mM . . . . 16356 1 3 'potassium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 16356 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16356 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16356 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 16356 _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' 90 . mM 16356 1 pH 7 . pH 16356 1 pressure 1 . atm 16356 1 temperature 298 . K 16356 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16356 _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' . . 16356 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16356 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 16356 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16356 _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 DRX . 600 . . . 16356 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 16356 _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 . . . . . . . . . . . . . . . . 16356 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 16356 _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 0.00 internal direct 1.000000000 . . . . . . . . . 16356 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 16356 _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' . . . 16356 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 5.488 . . . . . . . 1 A H1' . 16356 1 2 . 1 1 1 1 DA H2 H 1 8.159 . . 1 . . . . 1 A H2 . 16356 1 3 . 1 1 1 1 DA H2' H 1 1.901 . . . . . . . 1 A H2' . 16356 1 4 . 1 1 1 1 DA H2'' H 1 2.702 . . . . . . . 1 A H2'' . 16356 1 5 . 1 1 1 1 DA H3' H 1 4.526 . . . . . . . 1 A H3' . 16356 1 6 . 1 1 1 1 DA H4' H 1 3.968 . . . . . . . 1 A H4' . 16356 1 7 . 1 1 1 1 DA H5' H 1 3.924 . . . . . . . 1 A H5' . 16356 1 8 . 1 1 1 1 DA H5'' H 1 3.784 . . . . . . . 1 A H5'' . 16356 1 9 . 1 1 1 1 DA H8 H 1 7.969 . . 1 . . . . 1 A H8 . 16356 1 10 . 1 1 2 2 DG H1' H 1 5.360 . . . . . . . 2 G H1' . 16356 1 11 . 1 1 2 2 DG H2' H 1 2.928 . . . . . . . 2 G H2' . 16356 1 12 . 1 1 2 2 DG H2'' H 1 2.705 . . . . . . . 2 G H2'' . 16356 1 13 . 1 1 2 2 DG H3' H 1 4.802 . . . . . . . 2 G H3' . 16356 1 14 . 1 1 2 2 DG H4' H 1 4.360 . . . . . . . 2 G H4' . 16356 1 15 . 1 1 2 2 DG H5' H 1 4.289 . . . . . . . 2 G H5' . 16356 1 16 . 1 1 2 2 DG H5'' H 1 4.289 . . . . . . . 2 G H5'' . 16356 1 17 . 1 1 2 2 DG H8 H 1 6.796 . . 1 . . . . 2 G H8 . 16356 1 18 . 1 1 3 3 DG H1' H 1 5.760 . . . . . . . 3 G H1' . 16356 1 19 . 1 1 3 3 DG H2' H 1 2.114 . . . . . . . 3 G H2' . 16356 1 20 . 1 1 3 3 DG H2'' H 1 2.339 . . . . . . . 3 G H2'' . 16356 1 21 . 1 1 3 3 DG H3' H 1 4.909 . . . . . . . 3 G H3' . 16356 1 22 . 1 1 3 3 DG H4' H 1 4.384 . . . . . . . 3 G H4' . 16356 1 23 . 1 1 3 3 DG H5' H 1 4.161 . . . . . . . 3 G H5' . 16356 1 24 . 1 1 3 3 DG H5'' H 1 3.937 . . . . . . . 3 G H5'' . 16356 1 25 . 1 1 3 3 DG H8 H 1 7.625 . . 1 . . . . 3 G H8 . 16356 1 26 . 1 1 4 4 DG H1' H 1 5.802 . . . . . . . 4 G H1' . 16356 1 27 . 1 1 4 4 DG H2' H 1 2.417 . . . . . . . 4 G H2' . 16356 1 28 . 1 1 4 4 DG H2'' H 1 2.763 . . . . . . . 4 G H2'' . 16356 1 29 . 1 1 4 4 DG H3' H 1 4.942 . . . . . . . 4 G H3' . 16356 1 30 . 1 1 4 4 DG H4' H 1 4.608 . . . . . . . 4 G H4' . 16356 1 31 . 1 1 4 4 DG H5' H 1 4.234 . . . . . . . 4 G H5' . 16356 1 32 . 1 1 4 4 DG H5'' H 1 4.155 . . . . . . . 4 G H5'' . 16356 1 33 . 1 1 4 4 DG H8 H 1 7.970 . . 1 . . . . 4 G H8 . 16356 1 34 . 1 1 5 5 DT H1' H 1 5.794 . . . . . . . 5 T H1' . 16356 1 35 . 1 1 5 5 DT H2' H 1 1.666 . . . . . . . 5 T H2' . 16356 1 36 . 1 1 5 5 DT H2'' H 1 1.406 . . . . . . . 5 T H2'' . 16356 1 37 . 1 1 5 5 DT H3' H 1 4.368 . . . . . . . 5 T H3' . 16356 1 38 . 1 1 5 5 DT H4' H 1 3.782 . . . . . . . 5 T H4' . 16356 1 39 . 1 1 5 5 DT H5' H 1 3.825 . . . . . . . 5 T H5' . 16356 1 40 . 1 1 5 5 DT H5'' H 1 3.544 . . . . . . . 5 T H5'' . 16356 1 41 . 1 1 5 5 DT H6 H 1 7.443 . . 1 . . . . 5 T H6 . 16356 1 42 . 1 1 5 5 DT H71 H 1 1.773 . . . . . . . 5 T H7 . 16356 1 43 . 1 1 5 5 DT H72 H 1 1.773 . . . . . . . 5 T H7 . 16356 1 44 . 1 1 5 5 DT H73 H 1 1.773 . . . . . . . 5 T H7 . 16356 1 45 . 1 1 6 6 DT H1' H 1 5.378 . . . . . . . 6 T H1' . 16356 1 46 . 1 1 6 6 DT H2' H 1 1.636 . . . . . . . 6 T H2' . 16356 1 47 . 1 1 6 6 DT H2'' H 1 1.957 . . . . . . . 6 T H2'' . 16356 1 48 . 1 1 6 6 DT H3' H 1 4.360 . . . . . . . 6 T H3' . 16356 1 49 . 1 1 6 6 DT H4' H 1 3.719 . . . . . . . 6 T H4' . 16356 1 50 . 1 1 6 6 DT H5' H 1 3.296 . . . . . . . 6 T H5' . 16356 1 51 . 1 1 6 6 DT H5'' H 1 2.966 . . . . . . . 6 T H5'' . 16356 1 52 . 1 1 6 6 DT H6 H 1 6.985 . . 1 . . . . 6 T H6 . 16356 1 53 . 1 1 6 6 DT H71 H 1 1.188 . . . . . . . 6 T H7 . 16356 1 54 . 1 1 6 6 DT H72 H 1 1.188 . . . . . . . 6 T H7 . 16356 1 55 . 1 1 6 6 DT H73 H 1 1.188 . . . . . . . 6 T H7 . 16356 1 56 . 1 1 7 7 DA H1' H 1 6.114 . . . . . . . 7 A H1' . 16356 1 57 . 1 1 7 7 DA H2 H 1 7.834 . . 1 . . . . 7 A H2 . 16356 1 58 . 1 1 7 7 DA H2' H 1 2.108 . . . . . . . 7 A H2' . 16356 1 59 . 1 1 7 7 DA H2'' H 1 3.056 . . . . . . . 7 A H2'' . 16356 1 60 . 1 1 7 7 DA H3' H 1 4.642 . . . . . . . 7 A H3' . 16356 1 61 . 1 1 7 7 DA H4' H 1 4.183 . . . . . . . 7 A H4' . 16356 1 62 . 1 1 7 7 DA H5' H 1 3.801 . . . . . . . 7 A H5' . 16356 1 63 . 1 1 7 7 DA H5'' H 1 3.653 . . . . . . . 7 A H5'' . 16356 1 64 . 1 1 7 7 DA H8 H 1 8.022 . . 1 . . . . 7 A H8 . 16356 1 65 . 1 1 8 8 DG H1' H 1 5.540 . . . . . . . 8 G H1' . 16356 1 66 . 1 1 8 8 DG H2' H 1 2.988 . . . . . . . 8 G H2' . 16356 1 67 . 1 1 8 8 DG H2'' H 1 2.709 . . . . . . . 8 G H2'' . 16356 1 68 . 1 1 8 8 DG H3' H 1 4.797 . . . . . . . 8 G H3' . 16356 1 69 . 1 1 8 8 DG H4' H 1 4.255 . . . . . . . 8 G H4' . 16356 1 70 . 1 1 8 8 DG H5' H 1 4.210 . . . . . . . 8 G H5' . 16356 1 71 . 1 1 8 8 DG H5'' H 1 4.154 . . . . . . . 8 G H5'' . 16356 1 72 . 1 1 8 8 DG H8 H 1 6.588 . . 1 . . . . 8 G H8 . 16356 1 73 . 1 1 9 9 DG H1' H 1 5.576 . . . . . . . 9 G H1' . 16356 1 74 . 1 1 9 9 DG H2' H 1 2.492 . . . . . . . 9 G H2' . 16356 1 75 . 1 1 9 9 DG H2'' H 1 2.452 . . . . . . . 9 G H2'' . 16356 1 76 . 1 1 9 9 DG H3' H 1 4.937 . . . . . . . 9 G H3' . 16356 1 77 . 1 1 9 9 DG H4' H 1 4.300 . . . . . . . 9 G H4' . 16356 1 78 . 1 1 9 9 DG H5' H 1 4.139 . . . . . . . 9 G H5' . 16356 1 79 . 1 1 9 9 DG H5'' H 1 4.099 . . . . . . . 9 G H5'' . 16356 1 80 . 1 1 9 9 DG H8 H 1 7.940 . . 1 . . . . 9 G H8 . 16356 1 81 . 1 1 10 10 DG H1' H 1 6.031 . . . . . . . 10 G H1' . 16356 1 82 . 1 1 10 10 DG H2' H 1 2.523 . . . . . . . 10 G H2' . 16356 1 83 . 1 1 10 10 DG H2'' H 1 2.523 . . . . . . . 10 G H2'' . 16356 1 84 . 1 1 10 10 DG H3' H 1 4.956 . . . . . . . 10 G H3' . 16356 1 85 . 1 1 10 10 DG H4' H 1 4.445 . . . . . . . 10 G H4' . 16356 1 86 . 1 1 10 10 DG H5' H 1 4.167 . . . . . . . 10 G H5' . 16356 1 87 . 1 1 10 10 DG H5'' H 1 4.167 . . . . . . . 10 G H5'' . 16356 1 88 . 1 1 10 10 DG H8 H 1 7.655 . . 1 . . . . 10 G H8 . 16356 1 89 . 1 1 11 11 DT H1' H 1 5.955 . . . . . . . 11 T H1' . 16356 1 90 . 1 1 11 11 DT H2' H 1 2.086 . . . . . . . 11 T H2' . 16356 1 91 . 1 1 11 11 DT H2'' H 1 2.445 . . . . . . . 11 T H2'' . 16356 1 92 . 1 1 11 11 DT H3' H 1 4.596 . . . . . . . 11 T H3' . 16356 1 93 . 1 1 11 11 DT H4' H 1 4.182 . . . . . . . 11 T H4' . 16356 1 94 . 1 1 11 11 DT H5' H 1 4.010 . . . . . . . 11 T H5' . 16356 1 95 . 1 1 11 11 DT H5'' H 1 3.938 . . . . . . . 11 T H5'' . 16356 1 96 . 1 1 11 11 DT H6 H 1 7.507 . . 1 . . . . 11 T H6 . 16356 1 97 . 1 1 11 11 DT H71 H 1 1.832 . . . . . . . 11 T H7 . 16356 1 98 . 1 1 11 11 DT H72 H 1 1.832 . . . . . . . 11 T H7 . 16356 1 99 . 1 1 11 11 DT H73 H 1 1.832 . . . . . . . 11 T H7 . 16356 1 100 . 1 1 12 12 DT H1' H 1 5.171 . . . . . . . 12 T H1' . 16356 1 101 . 1 1 12 12 DT H2' H 1 0.908 . . . . . . . 12 T H2' . 16356 1 102 . 1 1 12 12 DT H2'' H 1 1.496 . . . . . . . 12 T H2'' . 16356 1 103 . 1 1 12 12 DT H3' H 1 4.331 . . . . . . . 12 T H3' . 16356 1 104 . 1 1 12 12 DT H4' H 1 3.738 . . . . . . . 12 T H4' . 16356 1 105 . 1 1 12 12 DT H5' H 1 3.877 . . . . . . . 12 T H5' . 16356 1 106 . 1 1 12 12 DT H5'' H 1 3.839 . . . . . . . 12 T H5'' . 16356 1 107 . 1 1 12 12 DT H6 H 1 7.041 . . 1 . . . . 12 T H6 . 16356 1 108 . 1 1 12 12 DT H71 H 1 1.270 . . . . . . . 12 T H7 . 16356 1 109 . 1 1 12 12 DT H72 H 1 1.270 . . . . . . . 12 T H7 . 16356 1 110 . 1 1 12 12 DT H73 H 1 1.270 . . . . . . . 12 T H7 . 16356 1 111 . 1 1 13 13 DA H1' H 1 5.847 . . . . . . . 13 A H1' . 16356 1 112 . 1 1 13 13 DA H2 H 1 7.403 . . 1 . . . . 13 A H2 . 16356 1 113 . 1 1 13 13 DA H2' H 1 2.433 . . . . . . . 13 A H2' . 16356 1 114 . 1 1 13 13 DA H2'' H 1 2.113 . . . . . . . 13 A H2'' . 16356 1 115 . 1 1 13 13 DA H3' H 1 4.507 . . . . . . . 13 A H3' . 16356 1 116 . 1 1 13 13 DA H4' H 1 3.668 . . . . . . . 13 A H4' . 16356 1 117 . 1 1 13 13 DA H5' H 1 3.151 . . . . . . . 13 A H5' . 16356 1 118 . 1 1 13 13 DA H5'' H 1 3.151 . . . . . . . 13 A H5'' . 16356 1 119 . 1 1 13 13 DA H8 H 1 7.883 . . 1 . . . . 13 A H8 . 16356 1 120 . 1 1 14 14 INO H1' H 1 6.358 . . . . . . . 14 INO H1' . 16356 1 121 . 1 1 14 14 INO H2 H 1 8.024 . . . . . . . 14 INO H2 . 16356 1 122 . 1 1 14 14 INO H2' H 1 2.811 . . . . . . . 14 INO H2' . 16356 1 123 . 1 1 14 14 INO H2'' H 1 2.766 . . . . . . . 14 INO H2'' . 16356 1 124 . 1 1 14 14 INO H3' H 1 4.733 . . . . . . . 14 INO H3' . 16356 1 125 . 1 1 14 14 INO H4' H 1 4.234 . . . . . . . 14 INO H4' . 16356 1 126 . 1 1 14 14 INO H5' H 1 4.359 . . . . . . . 14 INO H5' . 16356 1 127 . 1 1 14 14 INO H5'' H 1 3.888 . . . . . . . 14 INO H5'' . 16356 1 128 . 1 1 14 14 INO H8 H 1 8.492 . . . . . . . 14 INO H8 . 16356 1 129 . 1 1 15 15 DG H1' H 1 5.699 . . . . . . . 15 G H1' . 16356 1 130 . 1 1 15 15 DG H2' H 1 3.018 . . . . . . . 15 G H2' . 16356 1 131 . 1 1 15 15 DG H2'' H 1 2.658 . . . . . . . 15 G H2'' . 16356 1 132 . 1 1 15 15 DG H3' H 1 4.734 . . . . . . . 15 G H3' . 16356 1 133 . 1 1 15 15 DG H4' H 1 4.488 . . . . . . . 15 G H4' . 16356 1 134 . 1 1 15 15 DG H5' H 1 4.367 . . . . . . . 15 G H5' . 16356 1 135 . 1 1 15 15 DG H5'' H 1 4.125 . . . . . . . 15 G H5'' . 16356 1 136 . 1 1 15 15 DG H8 H 1 7.004 . . 1 . . . . 15 G H8 . 16356 1 137 . 1 1 16 16 DG H1' H 1 5.753 . . . . . . . 16 G H1' . 16356 1 138 . 1 1 16 16 DG H2' H 1 2.478 . . . . . . . 16 G H2' . 16356 1 139 . 1 1 16 16 DG H2'' H 1 2.478 . . . . . . . 16 G H2'' . 16356 1 140 . 1 1 16 16 DG H3' H 1 5.078 . . . . . . . 16 G H3' . 16356 1 141 . 1 1 16 16 DG H4' H 1 4.240 . . . . . . . 16 G H4' . 16356 1 142 . 1 1 16 16 DG H5' H 1 4.150 . . . . . . . 16 G H5' . 16356 1 143 . 1 1 16 16 DG H5'' H 1 4.102 . . . . . . . 16 G H5'' . 16356 1 144 . 1 1 16 16 DG H8 H 1 7.191 . . 1 . . . . 16 G H8 . 16356 1 145 . 1 1 17 17 DT H1' H 1 6.284 . . . . . . . 17 T H1' . 16356 1 146 . 1 1 17 17 DT H2' H 1 2.274 . . . . . . . 17 T H2' . 16356 1 147 . 1 1 17 17 DT H2'' H 1 2.371 . . . . . . . 17 T H2'' . 16356 1 148 . 1 1 17 17 DT H3' H 1 4.886 . . . . . . . 17 T H3' . 16356 1 149 . 1 1 17 17 DT H4' H 1 4.429 . . . . . . . 17 T H4' . 16356 1 150 . 1 1 17 17 DT H5' H 1 4.264 . . . . . . . 17 T H5' . 16356 1 151 . 1 1 17 17 DT H5'' H 1 4.098 . . . . . . . 17 T H5'' . 16356 1 152 . 1 1 17 17 DT H6 H 1 7.855 . . 1 . . . . 17 T H6 . 16356 1 153 . 1 1 17 17 DT H71 H 1 1.953 . . . . . . . 17 T H7 . 16356 1 154 . 1 1 17 17 DT H72 H 1 1.953 . . . . . . . 17 T H7 . 16356 1 155 . 1 1 17 17 DT H73 H 1 1.953 . . . . . . . 17 T H7 . 16356 1 156 . 1 1 18 18 DT H1' H 1 5.795 . . . . . . . 18 T H1' . 16356 1 157 . 1 1 18 18 DT H2' H 1 1.439 . . . . . . . 18 T H2' . 16356 1 158 . 1 1 18 18 DT H2'' H 1 1.984 . . . . . . . 18 T H2'' . 16356 1 159 . 1 1 18 18 DT H3' H 1 4.736 . . . . . . . 18 T H3' . 16356 1 160 . 1 1 18 18 DT H4' H 1 4.172 . . . . . . . 18 T H4' . 16356 1 161 . 1 1 18 18 DT H5' H 1 3.937 . . . . . . . 18 T H5' . 16356 1 162 . 1 1 18 18 DT H5'' H 1 3.786 . . . . . . . 18 T H5'' . 16356 1 163 . 1 1 18 18 DT H6 H 1 7.415 . . 1 . . . . 18 T H6 . 16356 1 164 . 1 1 18 18 DT H71 H 1 1.610 . . . . . . . 18 T H7 . 16356 1 165 . 1 1 18 18 DT H72 H 1 1.610 . . . . . . . 18 T H7 . 16356 1 166 . 1 1 18 18 DT H73 H 1 1.610 . . . . . . . 18 T H7 . 16356 1 167 . 1 1 19 19 DA H1' H 1 6.120 . . . . . . . 19 A H1' . 16356 1 168 . 1 1 19 19 DA H2 H 1 8.186 . . 1 . . . . 19 A H2 . 16356 1 169 . 1 1 19 19 DA H2' H 1 2.770 . . . . . . . 19 A H2' . 16356 1 170 . 1 1 19 19 DA H2'' H 1 2.681 . . . . . . . 19 A H2'' . 16356 1 171 . 1 1 19 19 DA H3' H 1 4.946 . . . . . . . 19 A H3' . 16356 1 172 . 1 1 19 19 DA H4' H 1 4.299 . . . . . . . 19 A H4' . 16356 1 173 . 1 1 19 19 DA H5' H 1 3.963 . . . . . . . 19 A H5' . 16356 1 174 . 1 1 19 19 DA H5'' H 1 3.785 . . . . . . . 19 A H5'' . 16356 1 175 . 1 1 19 19 DA H8 H 1 8.141 . . 1 . . . . 19 A H8 . 16356 1 176 . 1 1 20 20 DG H1' H 1 5.998 . . . . . . . 20 G H1' . 16356 1 177 . 1 1 20 20 DG H2' H 1 3.360 . . . . . . . 20 G H2' . 16356 1 178 . 1 1 20 20 DG H2'' H 1 2.871 . . . . . . . 20 G H2'' . 16356 1 179 . 1 1 20 20 DG H3' H 1 4.893 . . . . . . . 20 G H3' . 16356 1 180 . 1 1 20 20 DG H4' H 1 4.383 . . . . . . . 20 G H4' . 16356 1 181 . 1 1 20 20 DG H5' H 1 4.316 . . . . . . . 20 G H5' . 16356 1 182 . 1 1 20 20 DG H5'' H 1 4.162 . . . . . . . 20 G H5'' . 16356 1 183 . 1 1 20 20 DG H8 H 1 7.334 . . 1 . . . . 20 G H8 . 16356 1 184 . 1 1 21 21 DG H1' H 1 5.883 . . . . . . . 21 G H1' . 16356 1 185 . 1 1 21 21 DG H2' H 1 2.644 . . . . . . . 21 G H2' . 16356 1 186 . 1 1 21 21 DG H2'' H 1 2.644 . . . . . . . 21 G H2'' . 16356 1 187 . 1 1 21 21 DG H3' H 1 4.984 . . . . . . . 21 G H3' . 16356 1 188 . 1 1 21 21 DG H4' H 1 4.385 . . . . . . . 21 G H4' . 16356 1 189 . 1 1 21 21 DG H5' H 1 4.226 . . . . . . . 21 G H5' . 16356 1 190 . 1 1 21 21 DG H5'' H 1 4.152 . . . . . . . 21 G H5'' . 16356 1 191 . 1 1 21 21 DG H8 H 1 8.147 . . 1 . . . . 21 G H8 . 16356 1 192 . 1 1 22 22 DG H1' H 1 6.119 . . . . . . . 22 G H1' . 16356 1 193 . 1 1 22 22 DG H2' H 1 2.342 . . . . . . . 22 G H2' . 16356 1 194 . 1 1 22 22 DG H2'' H 1 2.552 . . . . . . . 22 G H2'' . 16356 1 195 . 1 1 22 22 DG H3' H 1 4.905 . . . . . . . 22 G H3' . 16356 1 196 . 1 1 22 22 DG H4' H 1 4.380 . . . . . . . 22 G H4' . 16356 1 197 . 1 1 22 22 DG H5' H 1 4.234 . . . . . . . 22 G H5' . 16356 1 198 . 1 1 22 22 DG H5'' H 1 4.205 . . . . . . . 22 G H5'' . 16356 1 199 . 1 1 22 22 DG H8 H 1 7.496 . . 1 . . . . 22 G H8 . 16356 1 200 . 1 1 23 23 DT H1' H 1 6.197 . . . . . . . 23 T H1' . 16356 1 201 . 1 1 23 23 DT H2' H 1 2.245 . . . . . . . 23 T H2' . 16356 1 202 . 1 1 23 23 DT H2'' H 1 2.183 . . . . . . . 23 T H2'' . 16356 1 203 . 1 1 23 23 DT H3' H 1 4.445 . . . . . . . 23 T H3' . 16356 1 204 . 1 1 23 23 DT H4' H 1 4.005 . . . . . . . 23 T H4' . 16356 1 205 . 1 1 23 23 DT H5' H 1 4.096 . . . . . . . 23 T H5' . 16356 1 206 . 1 1 23 23 DT H5'' H 1 3.991 . . . . . . . 23 T H5'' . 16356 1 207 . 1 1 23 23 DT H6 H 1 7.383 . . 1 . . . . 23 T H6 . 16356 1 208 . 1 1 23 23 DT H71 H 1 1.304 . . . . . . . 23 T H7 . 16356 1 209 . 1 1 23 23 DT H72 H 1 1.304 . . . . . . . 23 T H7 . 16356 1 210 . 1 1 23 23 DT H73 H 1 1.304 . . . . . . . 23 T H7 . 16356 1 stop_ save_