data_18835 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18835 _Entry.Title ; Structure of perimidinone-derived synthetic nucleoside paired with guanine in DNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-09 _Entry.Accession_date 2012-11-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Ewa Kowal . A. . 18835 2 Rahul Lad . . . 18835 3 Pradeep Pallan . S. . 18835 4 Elizabeth Muffly . . . 18835 5 Zdzislaw Wawrzak . . . 18835 6 Martin Egli . . . 18835 7 Shana Sturla . J. . 18835 8 Michael Stone . P. . 18835 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' . 18835 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'B-form DNA' . 18835 'Dickerson-Drew Dodecamer' . 18835 dPer . 18835 'NMR solution structure' . 18835 'Perimidinone-Derived Nucleoside' . 18835 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18835 homonucl_NOEs 1 18835 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 107 18835 'homonuclear NOE values' 153 18835 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-17 2012-11-14 update BMRB 'update entry citation' 18835 1 . . 2013-06-10 2012-11-14 original author 'original release' 18835 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M11 'BMRB Entry Tracking System' 18835 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18835 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23748954 _Citation.Full_citation . _Citation.Title 'Recognition of O6-benzyl-2'-deoxyguanosine by a perimidinone-derived synthetic nucleoside: a DNA interstrand stacking interaction.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 41 _Citation.Journal_issue 15 _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 7566 _Citation.Page_last 7576 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ewa Kowal . A. . 18835 1 2 Rahul Lad . R. . 18835 1 3 Pradeep Pallan . S. . 18835 1 4 Elizabeth Dhummakupt . . . 18835 1 5 Zdzislaw Wawrzak . . . 18835 1 6 Martin Egli . . . 18835 1 7 Shana Sturla . J. . 18835 1 8 Michael Stone . P. . 18835 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18835 _Assembly.ID 1 _Assembly.Name 'dodecamer duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'strand 1' 1 $dodecamer_duplex A . yes native no no . . . 18835 1 2 'strand 2' 1 $dodecamer_duplex B . yes native no no . . . 18835 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dodecamer_duplex _Entity.Sf_category entity _Entity.Sf_framecode dodecamer_duplex _Entity.Entry_ID 18835 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP)[D3N]P-D(*GP*CP*GP)-3' _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 CGCGAATTXGCG _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 12 _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 2755.845 _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 . DC . 18835 1 2 . DG . 18835 1 3 . DC . 18835 1 4 . DG . 18835 1 5 . DA . 18835 1 6 . DA . 18835 1 7 . DT . 18835 1 8 . DT . 18835 1 9 . D3N . 18835 1 10 . DG . 18835 1 11 . DC . 18835 1 12 . DG . 18835 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 . DC 1 1 18835 1 . DG 2 2 18835 1 . DC 3 3 18835 1 . DG 4 4 18835 1 . DA 5 5 18835 1 . DA 6 6 18835 1 . DT 7 7 18835 1 . DT 8 8 18835 1 . D3N 9 9 18835 1 . DG 10 10 18835 1 . DC 11 11 18835 1 . DG 12 12 18835 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 18835 _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 $dodecamer_duplex . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18835 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 18835 _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 $dodecamer_duplex . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18835 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_D3N _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D3N _Chem_comp.Entry_ID 18835 _Chem_comp.ID D3N _Chem_comp.Provenance PDB _Chem_comp.Name 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code D3N _Chem_comp.PDB_code D3N _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-02 _Chem_comp.Modified_date 2012-11-02 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code D3N _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 26 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H17N2O7P/c19-12-7-14(25-13(12)8-24-26(21,22)23)18-11-6-2-4-9-3-1-5-10(15(9)11)17-16(18)20/h1-6,12-14,19H,7-8H2,(H,17,20)(H2,21,22,23)/t12-,13+,14+/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 'C16 H17 N2 O7 P' _Chem_comp.Formula_weight 380.289 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4HQI _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 c1cc2cccc3c2c(c1)NC(=O)N3C4CC(C(O4)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 18835 D3N c1cc2cccc3c2c(c1)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18835 D3N InChI=1S/C16H17N2O7P/c19-12-7-14(25-13(12)8-24-26(21,22)23)18-11-6-2-4-9-3-1-5-10(15(9)11)17-16(18)20/h1-6,12-14,19H,7-8H2,(H,17,20)(H2,21,22,23)/t12-,13+,14+/m0/s1 InChI InChI 1.03 18835 D3N O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4cccc2c34 SMILES_CANONICAL CACTVS 3.370 18835 D3N O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4cccc2c34 SMILES CACTVS 3.370 18835 D3N O=P(O)(O)OCC4OC(N1C(=O)Nc3c2c1cccc2ccc3)CC4O SMILES ACDLabs 12.01 18835 D3N SQPAXPCPGSJUFJ-BFHYXJOUSA-N InChIKey InChI 1.03 18835 D3N 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 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one 'SYSTEMATIC NAME' ACDLabs 12.01 18835 D3N '[(2R,3S,5R)-3-oxidanyl-5-(2-oxidanylidene-3H-perimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18835 D3N 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 O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.151 . 11.502 . 5.034 . -6.295 -0.278 0.125 1 . 18835 D3N P P P P . P . . N 0 . . . 1 no no . . . . 10.467 . 10.803 . 4.830 . -4.990 -1.154 0.474 2 . 18835 D3N O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 11.529 . 11.563 . 4.178 . -4.745 -2.129 -0.612 3 . 18835 D3N O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 10.132 . 9.407 . 4.099 . -3.714 -0.183 0.621 4 . 18835 D3N C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 9.339 . 9.445 . 2.962 . -3.183 0.574 -0.468 5 . 18835 D3N C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 9.661 . 8.312 . 2.011 . -1.979 1.386 0.014 6 . 18835 D3N O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 8.863 . 7.224 . 2.387 . -0.891 0.511 0.382 7 . 18835 D3N C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 9.320 . 8.677 . 0.601 . -1.390 2.229 -1.145 8 . 18835 D3N O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 10.640 . 8.976 . -0.003 . -2.065 3.483 -1.258 9 . 18835 D3N C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 8.658 . 7.422 . 0.042 . 0.076 2.429 -0.687 10 . 18835 D3N C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 8.417 . 6.534 . 1.230 . 0.313 1.294 0.327 11 . 18835 D3N N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 7.078 . 6.124 . 1.580 . 1.431 0.457 -0.115 12 . 18835 D3N C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 6.110 . 7.057 . 1.685 . 1.299 -0.310 -1.214 13 . 18835 D3N O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 6.297 . 8.251 . 1.417 . 0.245 -0.290 -1.820 14 . 18835 D3N N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 4.887 . 6.635 . 2.099 . 2.293 -1.098 -1.667 15 . 18835 D3N C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 4.594 . 5.301 . 2.451 . 3.514 -1.147 -0.999 16 . 18835 D3N C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 5.607 . 4.371 . 2.331 . 3.685 -0.356 0.155 17 . 18835 D3N C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 6.891 . 4.763 . 1.888 . 2.627 0.463 0.600 18 . 18835 D3N C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 7.850 . 3.823 . 1.781 . 2.804 1.236 1.724 19 . 18835 D3N C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 7.548 . 2.482 . 2.091 . 4.017 1.213 2.411 20 . 18835 D3N C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 6.313 . 2.075 . 2.503 . 5.055 0.433 1.996 21 . 18835 D3N C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 5.329 . 3.022 . 2.649 . 4.909 -0.380 0.859 22 . 18835 D3N C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 4.040 . 2.682 . 3.115 . 5.947 -1.202 0.389 23 . 18835 D3N C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 3.039 . 3.617 . 3.226 . 5.759 -1.959 -0.730 24 . 18835 D3N C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 3.306 . 4.953 . 2.885 . 4.554 -1.940 -1.428 25 . 18835 D3N H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 9.205 . 12.386 . 4.690 . -6.515 0.383 0.796 26 . 18835 D3N H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 9.505 . 10.401 . 2.445 . -2.870 -0.103 -1.263 27 . 18835 D3N H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 8.283 . 9.368 . 3.262 . -3.949 1.251 -0.847 28 . 18835 D3N H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 10.730 . 8.064 . 2.083 . -2.259 2.024 0.853 29 . 18835 D3N H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 8.641 . 9.541 . 0.556 . -1.432 1.680 -2.086 30 . 18835 D3N H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 10.996 . 9.766 . 0.387 . -1.732 4.046 -1.970 31 . 18835 D3N H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 7.706 . 7.675 . -0.449 . 0.756 2.334 -1.533 32 . 18835 D3N H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 9.323 . 6.926 . -0.681 . 0.196 3.401 -0.207 33 . 18835 D3N H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 9.032 . 5.631 . 1.100 . 0.531 1.714 1.309 34 . 18835 D3N H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 4.151 . 7.310 . 2.158 . 2.157 -1.635 -2.463 35 . 18835 D3N H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 8.844 . 4.096 . 1.460 . 2.000 1.864 2.077 36 . 18835 D3N H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 8.330 . 1.743 . 1.998 . 4.137 1.827 3.291 37 . 18835 D3N H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 6.114 . 1.034 . 2.709 . 5.985 0.433 2.545 38 . 18835 D3N H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 3.835 . 1.658 . 3.392 . 6.891 -1.235 0.912 39 . 18835 D3N H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 2.058 . 3.328 . 3.572 . 6.564 -2.587 -1.083 40 . 18835 D3N H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 2.531 . 5.702 . 2.956 . 4.435 -2.550 -2.311 41 . 18835 D3N OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . . . . . . . -5.227 -1.942 1.859 42 . 18835 D3N H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . . . . . . . -5.981 -2.547 1.842 43 . 18835 D3N 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 O3' C3' no N 1 . 18835 D3N 2 . SING C2' C3' no N 2 . 18835 D3N 3 . SING C2' C1' no N 3 . 18835 D3N 4 . SING C3' C4' no N 4 . 18835 D3N 5 . SING C1' N1 no N 5 . 18835 D3N 6 . SING C1' O4' no N 6 . 18835 D3N 7 . DOUB O2 C2 no N 7 . 18835 D3N 8 . SING N1 C2 no N 8 . 18835 D3N 9 . SING N1 C6 no N 9 . 18835 D3N 10 . SING C2 N3 no N 10 . 18835 D3N 11 . DOUB C7 C6 yes N 11 . 18835 D3N 12 . SING C7 C8 yes N 12 . 18835 D3N 13 . SING C6 C5 yes N 13 . 18835 D3N 14 . SING C4' O4' no N 14 . 18835 D3N 15 . SING C4' C5' no N 15 . 18835 D3N 16 . DOUB C8 C9 yes N 16 . 18835 D3N 17 . SING N3 C4 no N 17 . 18835 D3N 18 . DOUB C5 C4 yes N 18 . 18835 D3N 19 . SING C5 C10 yes N 19 . 18835 D3N 20 . SING C4 C13 yes N 20 . 18835 D3N 21 . SING C9 C10 yes N 21 . 18835 D3N 22 . DOUB C10 C11 yes N 22 . 18835 D3N 23 . DOUB C13 C12 yes N 23 . 18835 D3N 24 . SING C5' O5' no N 24 . 18835 D3N 25 . SING C11 C12 yes N 25 . 18835 D3N 26 . SING O5' P no N 26 . 18835 D3N 27 . DOUB O2P P no N 27 . 18835 D3N 28 . SING P O1P no N 28 . 18835 D3N 29 . SING O1P H1 no N 29 . 18835 D3N 30 . SING C5' H3 no N 30 . 18835 D3N 31 . SING C5' H4 no N 31 . 18835 D3N 32 . SING C4' H5 no N 32 . 18835 D3N 33 . SING C3' H6 no N 33 . 18835 D3N 34 . SING O3' H7 no N 34 . 18835 D3N 35 . SING C2' H8 no N 35 . 18835 D3N 36 . SING C2' H9 no N 36 . 18835 D3N 37 . SING C1' H10 no N 37 . 18835 D3N 38 . SING N3 H11 no N 38 . 18835 D3N 39 . SING C7 H12 no N 39 . 18835 D3N 40 . SING C8 H13 no N 40 . 18835 D3N 41 . SING C9 H14 no N 41 . 18835 D3N 42 . SING C11 H15 no N 42 . 18835 D3N 43 . SING C12 H16 no N 43 . 18835 D3N 44 . SING C13 H17 no N 44 . 18835 D3N 45 . SING P OP3 no N 45 . 18835 D3N 46 . SING OP3 H2 no N 46 . 18835 D3N stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18835 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM NaH2PO4 100 mM NaCl 50 uM Na2EDTA ; _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 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP)[D3N]P-D(*GP*CP*GP)-3' 'natural abundance' . . 1 $dodecamer_duplex . . 0.53 . . mM . . . . 18835 1 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 18835 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18835 1 4 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 18835 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18835 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18835 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM NaH2PO4 100 mM NaCl 50 uM Na2EDTA ; _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 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP)[D3N]P-D(*GP*CP*GP)-3' 'natural abundance' . . 1 $dodecamer_duplex . . 0.53 . . mM . . . . 18835 2 2 D2O '[U-100% 2H]' . . . . . . 90 . . % . . . . 18835 2 3 H2O 'natural abundance' . . . . . . 10 . . % . . . . 18835 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18835 2 5 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 18835 2 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18835 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 18835 _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 18835 1 pH 7 . pH 18835 1 pressure 1 . atm 18835 1 temperature 283 . K 18835 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18835 _Sample_condition_list.ID 2 _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 18835 2 pH 7 . pH 18835 2 pressure 1 . atm 18835 2 temperature 278 . K 18835 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18835 _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' . . 18835 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18835 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18835 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18835 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18835 2 processing 18835 2 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 18835 _Software.ID 3 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas L. James' ; Thomas James Department of Pharmaceutical Chemistry University of California San Francisco, CA 94143-0446 ; . 18835 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18835 3 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 18835 _Software.ID 4 _Software.Name CURVES _Software.Version 5.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Ravishankar, G. et al.' . . 18835 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18835 4 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 18835 _Software.ID 5 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas L. James' ; Prof. Thomas L. James, Attn: MARDIGRAS license, Box 0446, Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco CA 94143-0446 ; . 18835 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18835 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18835 _Software.ID 6 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18835 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18835 6 'chemical shift calculation' 18835 6 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 18835 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with CPTCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18835 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'with CPTCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18835 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'with CPTCI probe' . . 18835 1 2 Spectrometer_2 Bruker Avance . 600 'with CPTCI probe' . . 18835 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 18835 _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 . . . . . . . . . . . . . . . . 18835 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18835 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18835 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 18835 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 18835 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 18835 _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' . . . 18835 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 DC H1' H 1 5.547 . . . . . . A 1 DC H1' . 18835 1 2 . 1 1 1 1 DC H2' H 1 2.220 . . . . . . A 1 DC H2' . 18835 1 3 . 1 1 1 1 DC H2'' H 1 1.813 . . . . . . A 1 DC H2'' . 18835 1 4 . 1 1 1 1 DC H3' H 1 4.513 . . . . . . A 1 DC H3' . 18835 1 5 . 1 1 1 1 DC H4' H 1 3.782 . . . . . . A 1 DC H4' . 18835 1 6 . 1 1 1 1 DC H5 H 1 5.645 . . . . . . A 1 DC H5 . 18835 1 7 . 1 1 1 1 DC H5' H 1 3.560 . . . . . . A 1 DC H5' . 18835 1 8 . 1 1 1 1 DC H5'' H 1 3.866 . . . . . . A 1 DC H5'' . 18835 1 9 . 1 1 1 1 DC H6 H 1 7.421 . . . . . . A 1 DC H6 . 18835 1 10 . 1 1 2 2 DG H1' H 1 5.745 . . . . . . A 2 DG H1' . 18835 1 11 . 1 1 2 2 DG H2' H 1 2.572 . . . . . . A 2 DG H2' . 18835 1 12 . 1 1 2 2 DG H2'' H 1 2.422 . . . . . . A 2 DG H2'' . 18835 1 13 . 1 1 2 2 DG H3' H 1 4.799 . . . . . . A 2 DG H3' . 18835 1 14 . 1 1 2 2 DG H4' H 1 4.052 . . . . . . A 2 DG H4' . 18835 1 15 . 1 1 2 2 DG H5' H 1 4.102 . . . . . . A 2 DG H5' . 18835 1 16 . 1 1 2 2 DG H5'' H 1 4.044 . . . . . . A 2 DG H5'' . 18835 1 17 . 1 1 2 2 DG H8 H 1 7.757 . . . . . . A 2 DG H8 . 18835 1 18 . 1 1 3 3 DC H1' H 1 5.503 . . . . . . A 3 DC H1' . 18835 1 19 . 1 1 3 3 DC H2' H 1 2.246 . . . . . . A 3 DC H2' . 18835 1 20 . 1 1 3 3 DC H2'' H 1 1.946 . . . . . . A 3 DC H2'' . 18835 1 21 . 1 1 3 3 DC H3' H 1 4.652 . . . . . . A 3 DC H3' . 18835 1 22 . 1 1 3 3 DC H4' H 1 4.166 . . . . . . A 3 DC H4' . 18835 1 23 . 1 1 3 3 DC H5 H 1 5.299 . . . . . . A 3 DC H5 . 18835 1 24 . 1 1 3 3 DC H5' H 1 3.953 . . . . . . A 3 DC H5' . 18835 1 25 . 1 1 3 3 DC H5'' H 1 4.050 . . . . . . A 3 DC H5'' . 18835 1 26 . 1 1 3 3 DC H6 H 1 7.189 . . . . . . A 3 DC H6 . 18835 1 27 . 1 1 4 4 DG H1' H 1 5.583 . . . . . . A 4 DG H1' . 18835 1 28 . 1 1 4 4 DG H2' H 1 2.607 . . . . . . A 4 DG H2' . 18835 1 29 . 1 1 4 4 DG H2'' H 1 2.407 . . . . . . A 4 DG H2'' . 18835 1 30 . 1 1 4 4 DG H3' H 1 4.830 . . . . . . A 4 DG H3' . 18835 1 31 . 1 1 4 4 DG H4' H 1 4.095 . . . . . . A 4 DG H4' . 18835 1 32 . 1 1 4 4 DG H5' H 1 4.103 . . . . . . A 4 DG H5' . 18835 1 33 . 1 1 4 4 DG H5'' H 1 4.040 . . . . . . A 4 DG H5'' . 18835 1 34 . 1 1 4 4 DG H8 H 1 7.628 . . . . . . A 4 DG H8 . 18835 1 35 . 1 1 5 5 DA H1' H 1 5.723 . . . . . . A 5 DA H1' . 18835 1 36 . 1 1 5 5 DA H2 H 1 7.092 . . . . . . A 5 DA H2 . 18835 1 37 . 1 1 5 5 DA H2' H 1 2.706 . . . . . . A 5 DA H2' . 18835 1 38 . 1 1 5 5 DA H2'' H 1 2.391 . . . . . . A 5 DA H2'' . 18835 1 39 . 1 1 5 5 DA H3' H 1 4.841 . . . . . . A 5 DA H3' . 18835 1 40 . 1 1 5 5 DA H5' H 1 4.039 . . . . . . A 5 DA H5' . 18835 1 41 . 1 1 5 5 DA H5'' H 1 4.232 . . . . . . A 5 DA H5'' . 18835 1 42 . 1 1 5 5 DA H8 H 1 7.828 . . . . . . A 5 DA H8 . 18835 1 43 . 1 1 6 6 DA H1' H 1 5.937 . . . . . . A 6 DA H1' . 18835 1 44 . 1 1 6 6 DA H2 H 1 7.391 . . . . . . A 6 DA H2 . 18835 1 45 . 1 1 6 6 DA H2' H 1 2.693 . . . . . . A 6 DA H2' . 18835 1 46 . 1 1 6 6 DA H2'' H 1 2.385 . . . . . . A 6 DA H2'' . 18835 1 47 . 1 1 6 6 DA H3' H 1 4.825 . . . . . . A 6 DA H3' . 18835 1 48 . 1 1 6 6 DA H4' H 1 3.933 . . . . . . A 6 DA H4' . 18835 1 49 . 1 1 6 6 DA H5' H 1 4.035 . . . . . . A 6 DA H5' . 18835 1 50 . 1 1 6 6 DA H5'' H 1 4.266 . . . . . . A 6 DA H5'' . 18835 1 51 . 1 1 6 6 DA H8 H 1 7.982 . . . . . . A 6 DA H8 . 18835 1 52 . 1 1 7 7 DT H1' H 1 5.596 . . . . . . A 7 DT H1' . 18835 1 53 . 1 1 7 7 DT H2' H 1 2.088 . . . . . . A 7 DT H2' . 18835 1 54 . 1 1 7 7 DT H2'' H 1 1.557 . . . . . . A 7 DT H2'' . 18835 1 55 . 1 1 7 7 DT H3' H 1 4.548 . . . . . . A 7 DT H3' . 18835 1 56 . 1 1 7 7 DT H4' H 1 3.955 . . . . . . A 7 DT H4' . 18835 1 57 . 1 1 7 7 DT H5' H 1 4.043 . . . . . . A 7 DT H5' . 18835 1 58 . 1 1 7 7 DT H5'' H 1 3.957 . . . . . . A 7 DT H5'' . 18835 1 59 . 1 1 7 7 DT H6 H 1 6.807 . . . . . . A 7 DT H6 . 18835 1 60 . 1 1 7 7 DT H71 H 1 1.056 . . . . . . A 7 DT H7 . 18835 1 61 . 1 1 7 7 DT H72 H 1 1.056 . . . . . . A 7 DT H7 . 18835 1 62 . 1 1 7 7 DT H73 H 1 1.056 . . . . . . A 7 DT H7 . 18835 1 63 . 1 1 8 8 DT H1' H 1 5.762 . . . . . . A 8 DT H1' . 18835 1 64 . 1 1 8 8 DT H2' H 1 2.008 . . . . . . A 8 DT H2' . 18835 1 65 . 1 1 8 8 DT H2'' H 1 1.212 . . . . . . A 8 DT H2'' . 18835 1 66 . 1 1 8 8 DT H3' H 1 4.493 . . . . . . A 8 DT H3' . 18835 1 67 . 1 1 8 8 DT H4' H 1 3.798 . . . . . . A 8 DT H4' . 18835 1 68 . 1 1 8 8 DT H5' H 1 3.904 . . . . . . A 8 DT H5' . 18835 1 69 . 1 1 8 8 DT H5'' H 1 3.801 . . . . . . A 8 DT H5'' . 18835 1 70 . 1 1 8 8 DT H6 H 1 6.409 . . . . . . A 8 DT H6 . 18835 1 71 . 1 1 8 8 DT H71 H 1 0.784 . . . . . . A 8 DT H7 . 18835 1 72 . 1 1 8 8 DT H72 H 1 0.784 . . . . . . A 8 DT H7 . 18835 1 73 . 1 1 8 8 DT H73 H 1 0.784 . . . . . . A 8 DT H7 . 18835 1 74 . 1 1 9 9 D3N H10 H 1 6.013 . . . . . . A 9 D3N H10 . 18835 1 75 . 1 1 9 9 D3N H12 H 1 6.477 . . . . . . A 9 D3N H12 . 18835 1 76 . 1 1 9 9 D3N H13 H 1 7.121 . . . . . . A 9 D3N H13 . 18835 1 77 . 1 1 9 9 D3N H14 H 1 7.081 . . . . . . A 9 D3N H14 . 18835 1 78 . 1 1 9 9 D3N H15 H 1 6.936 . . . . . . A 9 D3N H15 . 18835 1 79 . 1 1 9 9 D3N H16 H 1 6.860 . . . . . . A 9 D3N H16 . 18835 1 80 . 1 1 9 9 D3N H3 H 1 3.930 . . . . . . A 9 D3N H3 . 18835 1 81 . 1 1 9 9 D3N H4 H 1 3.739 . . . . . . A 9 D3N H4 . 18835 1 82 . 1 1 9 9 D3N H5 H 1 4.097 . . . . . . A 9 D3N H5 . 18835 1 83 . 1 1 9 9 D3N H6 H 1 4.885 . . . . . . A 9 D3N H6 . 18835 1 84 . 1 1 9 9 D3N H8 H 1 1.654 . . . . . . A 9 D3N H8 . 18835 1 85 . 1 1 9 9 D3N H9 H 1 2.403 . . . . . . A 9 D3N H9 . 18835 1 86 . 1 1 10 10 DG H1' H 1 5.579 . . . . . . A 10 DG H1' . 18835 1 87 . 1 1 10 10 DG H2' H 1 2.569 . . . . . . A 10 DG H2' . 18835 1 88 . 1 1 10 10 DG H2'' H 1 2.413 . . . . . . A 10 DG H2'' . 18835 1 89 . 1 1 10 10 DG H3' H 1 4.741 . . . . . . A 10 DG H3' . 18835 1 90 . 1 1 10 10 DG H4' H 1 3.801 . . . . . . A 10 DG H4' . 18835 1 91 . 1 1 10 10 DG H5' H 1 4.060 . . . . . . A 10 DG H5' . 18835 1 92 . 1 1 10 10 DG H5'' H 1 3.796 . . . . . . A 10 DG H5'' . 18835 1 93 . 1 1 10 10 DG H8 H 1 7.739 . . . . . . A 10 DG H8 . 18835 1 94 . 1 1 11 11 DC H1' H 1 5.612 . . . . . . A 11 DC H1' . 18835 1 95 . 1 1 11 11 DC H2' H 1 2.186 . . . . . . A 11 DC H2' . 18835 1 96 . 1 1 11 11 DC H2'' H 1 1.709 . . . . . . A 11 DC H2'' . 18835 1 97 . 1 1 11 11 DC H3' H 1 4.654 . . . . . . A 11 DC H3' . 18835 1 98 . 1 1 11 11 DC H4' H 1 3.870 . . . . . . A 11 DC H4' . 18835 1 99 . 1 1 11 11 DC H5 H 1 5.218 . . . . . . A 11 DC H5 . 18835 1 100 . 1 1 11 11 DC H5' H 1 3.984 . . . . . . A 11 DC H5' . 18835 1 101 . 1 1 11 11 DC H5'' H 1 3.914 . . . . . . A 11 DC H5'' . 18835 1 102 . 1 1 11 11 DC H6 H 1 7.146 . . . . . . A 11 DC H6 . 18835 1 103 . 1 1 12 12 DG H1' H 1 5.941 . . . . . . A 12 DG H1' . 18835 1 104 . 1 1 12 12 DG H2' H 1 2.437 . . . . . . A 12 DG H2' . 18835 1 105 . 1 1 12 12 DG H2'' H 1 2.147 . . . . . . A 12 DG H2'' . 18835 1 106 . 1 1 12 12 DG H3' H 1 4.476 . . . . . . A 12 DG H3' . 18835 1 107 . 1 1 12 12 DG H5' H 1 4.030 . . . . . . A 12 DG H5' . 18835 1 108 . 1 1 12 12 DG H5'' H 1 3.833 . . . . . . A 12 DG H5'' . 18835 1 109 . 1 1 12 12 DG H8 H 1 7.746 . . . . . . A 12 DG H8 . 18835 1 stop_ save_ ############################ # Homonuclear NOE values # ############################ save_homonuclear_NOE_list_1 _Homonucl_NOE_list.Sf_category homonucl_NOEs _Homonucl_NOE_list.Sf_framecode homonuclear_NOE_list_1 _Homonucl_NOE_list.Entry_ID 18835 _Homonucl_NOE_list.ID 1 _Homonucl_NOE_list.Sample_condition_list_ID 1 _Homonucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Homonucl_NOE_list.Homonuclear_NOE_val_type 'peak volume' _Homonucl_NOE_list.NOE_ref_val 59719000 _Homonucl_NOE_list.NOE_ref_description . _Homonucl_NOE_list.Details . _Homonucl_NOE_list.Text_data_format . _Homonucl_NOE_list.Text_data . loop_ _Homonucl_NOE_experiment.Experiment_ID _Homonucl_NOE_experiment.Experiment_name _Homonucl_NOE_experiment.Sample_ID _Homonucl_NOE_experiment.Sample_label _Homonucl_NOE_experiment.Sample_state _Homonucl_NOE_experiment.Entry_ID _Homonucl_NOE_experiment.Homonucl_NOE_list_ID 1 '2D 1H-1H NOESY' . . . 18835 1 stop_ loop_ _Homonucl_NOE.ID _Homonucl_NOE.Assembly_atom_ID_1 _Homonucl_NOE.Entity_assembly_ID_1 _Homonucl_NOE.Entity_ID_1 _Homonucl_NOE.Comp_index_ID_1 _Homonucl_NOE.Seq_ID_1 _Homonucl_NOE.Comp_ID_1 _Homonucl_NOE.Atom_ID_1 _Homonucl_NOE.Atom_type_1 _Homonucl_NOE.Atom_isotope_number_1 _Homonucl_NOE.Assembly_atom_ID_2 _Homonucl_NOE.Entity_assembly_ID_2 _Homonucl_NOE.Entity_ID_2 _Homonucl_NOE.Comp_index_ID_2 _Homonucl_NOE.Seq_ID_2 _Homonucl_NOE.Comp_ID_2 _Homonucl_NOE.Atom_ID_2 _Homonucl_NOE.Atom_type_2 _Homonucl_NOE.Atom_isotope_number_2 _Homonucl_NOE.Val _Homonucl_NOE.Val_min _Homonucl_NOE.Val_max _Homonucl_NOE.Val_err _Homonucl_NOE.Resonance_ID_1 _Homonucl_NOE.Resonance_ID_2 _Homonucl_NOE.Auth_entity_assembly_ID_1 _Homonucl_NOE.Auth_seq_ID_1 _Homonucl_NOE.Auth_comp_ID_1 _Homonucl_NOE.Auth_atom_ID_1 _Homonucl_NOE.Auth_entity_assembly_ID_2 _Homonucl_NOE.Auth_seq_ID_2 _Homonucl_NOE.Auth_comp_ID_2 _Homonucl_NOE.Auth_atom_ID_2 _Homonucl_NOE.Entry_ID _Homonucl_NOE.Homonucl_NOE_list_ID 1 . 1 1 1 1 DC H1' H 1 . 1 1 1 1 DC H6 H . 1.8500e+07 . . 30 . . . 1 DC5 H1' . 1 DC5 H6 18835 1 2 . 1 1 1 1 DC H2'' H 1 . 1 1 1 1 DC H6 H . 2.7280e+07 . . 20 . . . 1 DC5 H2'' . 1 DC5 H6 18835 1 3 . 1 1 1 1 DC H2' H 1 . 1 1 1 1 DC H1' H . 2.7478e+07 . . 10 . . . 1 DC5 H2' . 1 DC5 H1' 18835 1 4 . 1 1 1 1 DC H2' H 1 . 1 1 1 1 DC H5 H . 9.9835e+06 . . 20 . . . 1 DC5 H2' . 1 DC5 H5 18835 1 5 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H1' H . 1.1729e+07 . . 10 . . . 1 DC5 H3' . 1 DC5 H1' 18835 1 6 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H5 H . 3.1184e+06 . . 10 . . . 1 DC5 H3' . 1 DC5 H5 18835 1 7 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H6 H . 1.6842e+07 . . 10 . . . 1 DC5 H3' . 1 DC5 H6 18835 1 8 . 1 1 1 1 DC H2'' H 1 . 1 1 2 2 DG H3' H . 2.2345e+06 . . 10 . . . 1 DC5 H2'' . 2 DG H3' 18835 1 9 . 1 1 1 1 DC H2'' H 1 . 1 1 2 2 DG H8 H . 2.8264e+07 . . 50 . . . 1 DC5 H2'' . 2 DG H8 18835 1 10 . 1 1 1 1 DC H2' H 1 . 1 1 2 2 DG H8 H . 1.8965e+07 . . 20 . . . 1 DC5 H2' . 2 DG H8 18835 1 11 . 1 1 1 1 DC H6 H 1 . 1 1 2 2 DG H8 H . 2.5979e+06 . . 10 . . . 1 DC5 H6 . 2 DG H8 18835 1 12 . 1 1 2 2 DG H2' H 1 . 1 1 2 2 DG H1' H . 4.1266e+07 . . 40 . . . 2 DG H2' . 2 DG H1' 18835 1 13 . 1 1 2 2 DG H2'' H 1 . 1 1 2 2 DG H1' H . 5.259e+07 . . 50 . . . 2 DG H2'' . 2 DG H1' 18835 1 14 . 1 1 2 2 DG H1' H 1 . 1 1 2 2 DG H8 H . 1.4521e+07 . . 20 . . . 2 DG H1' . 2 DG H8 18835 1 15 . 1 1 2 2 DG H1' H 1 . 1 1 3 3 DC H6 H . 1.7044e+07 . . 10 . . . 2 DG H1' . 3 DC H6 18835 1 16 . 1 1 2 2 DG H2'' H 1 . 1 1 3 3 DC H3' H . 2.7748e+06 . . 20 . . . 2 DG H2'' . 3 DC H3' 18835 1 17 . 1 1 2 2 DG H2'' H 1 . 1 1 3 3 DC H5 H . 1.1931e+07 . . 20 . . . 2 DG H2'' . 3 DC H5 18835 1 18 . 1 1 2 2 DG H2'' H 1 . 1 1 3 3 DC H6 H . 2.6255e+07 . . 30 . . . 2 DG H2'' . 3 DC H6 18835 1 19 . 1 1 2 2 DG H2' H 1 . 1 1 3 3 DC H5 H . 1.3024e+07 . . 20 . . . 2 DG H2' . 3 DC H5 18835 1 20 . 1 1 2 2 DG H2' H 1 . 1 1 3 3 DC H6 H . 2.4689e+07 . . 30 . . . 2 DG H2' . 3 DC H6 18835 1 21 . 1 1 2 2 DG H3' H 1 . 1 1 3 3 DC H5 H . 2.1857e+06 . . 10 . . . 2 DG H3' . 3 DC H5 18835 1 22 . 1 1 2 2 DG H3' H 1 . 1 1 3 3 DC H6 H . 4.7725e+06 . . 10 . . . 2 DG H3' . 3 DC H6 18835 1 23 . 1 1 3 3 DC H2' H 1 . 1 1 2 2 DG H2'' H . 9.6576e+06 . . 20 . . . 3 DC H2' . 2 DG H2'' 18835 1 24 . 1 1 3 3 DC H5 H 1 . 1 1 2 2 DG H8 H . 8.3938e+06 . . 10 . . . 3 DC H5 . 2 DG H8 18835 1 25 . 1 1 3 3 DC H5 H 1 . 1 1 2 2 DG H1' H . 8.2349e+06 . . 10 . . . 3 DC H5 . 2 DG H1' 18835 1 26 . 1 1 3 3 DC H1' H 1 . 1 1 2 2 DG H1' H . 5.5637e+06 . . 40 . . . 3 DC H1' . 2 DG H1' 18835 1 27 . 1 1 3 3 DC H1' H 1 . 1 1 3 3 DC H6 H . 8.3959e+06 . . 30 . . . 3 DC H1' . 3 DC H6 18835 1 28 . 1 1 3 3 DC H2'' H 1 . 1 1 3 3 DC H1' H . 4.1730e+07 . . 50 . . . 3 DC H2'' . 3 DC H1' 18835 1 29 . 1 1 3 3 DC H2'' H 1 . 1 1 3 3 DC H5 H . 7.2183e+06 . . 20 . . . 3 DC H2'' . 3 DC H5 18835 1 30 . 1 1 3 3 DC H2'' H 1 . 1 1 3 3 DC H6 H . 3.1138e+07 . . 20 . . . 3 DC H2'' . 3 DC H6 18835 1 31 . 1 1 3 3 DC H2' H 1 . 1 1 3 3 DC H1' H . 2.9638e+07 . . 20 . . . 3 DC H2' . 3 DC H1' 18835 1 32 . 1 1 3 3 DC H2' H 1 . 1 1 3 3 DC H6 H . 5.2993e+07 . . 30 . . . 3 DC H2' . 3 DC H6 18835 1 33 . 1 1 3 3 DC H3' H 1 . 1 1 3 3 DC H1' H . 8.8871e+06 . . 10 . . . 3 DC H3' . 3 DC H1' 18835 1 34 . 1 1 3 3 DC H3' H 1 . 1 1 3 3 DC H6 H . 1.4571e+07 . . 30 . . . 3 DC H3' . 3 DC H6 18835 1 35 . 1 1 3 3 DC H3' H 1 . 1 1 4 4 DG H8 H . 4.0192e+06 . . 10 . . . 3 DC H3' . 4 DG H8 18835 1 36 . 1 1 3 3 DC H2' H 1 . 1 1 4 4 DG H8 H . 1.5373e+07 . . 20 . . . 3 DC H2' . 4 DG H8 18835 1 37 . 1 1 3 3 DC H1' H 1 . 1 1 4 4 DG H8 H . 9.033e+06 . . 30 . . . 3 DC H1' . 4 DG H8 18835 1 38 . 1 1 3 3 DC H6 H 1 . 1 1 4 4 DG H8 H . 3.3767e+06 . . 10 . . . 3 DC H6 . 4 DG H8 18835 1 39 . 1 1 4 4 DG H1' H 1 . 1 1 4 4 DG H8 H . 8.9004e+06 . . 30 . . . 4 DG H1' . 4 DG H8 18835 1 40 . 1 1 4 4 DG H2'' H 1 . 1 1 4 4 DG H8 H . 3.0329e+07 . . 40 . . . 4 DG H2'' . 4 DG H8 18835 1 41 . 1 1 4 4 DG H2' H 1 . 1 1 4 4 DG H8 H . 5.5189e+07 . . 50 . . . 4 DG H2' . 4 DG H8 18835 1 42 . 1 1 4 4 DG H3' H 1 . 1 1 4 4 DG H8 H . 1.103e+07 . . 10 . . . 4 DG H3' . 4 DG H8 18835 1 43 . 1 1 4 4 DG H1' H 1 . 1 1 5 5 DA H8 H . 8.0315e+06 . . 10 . . . 4 DG H1' . 5 DA H8 18835 1 44 . 1 1 4 4 DG H2'' H 1 . 1 1 5 5 DA H8 H . 2.5773e+07 . . 50 . . . 4 DG H2'' . 5 DA H8 18835 1 45 . 1 1 4 4 DG H8 H 1 . 1 1 5 5 DA H8 H . 6.8863e+06 . . 10 . . . 4 DG H8 . 5 DA H8 18835 1 46 . 1 1 5 5 DA H1' H 1 . 1 1 5 5 DA H8 H . 1.0548e+07 . . 10 . . . 5 DA H1' . 5 DA H8 18835 1 47 . 1 1 5 5 DA H2'' H 1 . 1 1 5 5 DA H1' H . 5.8752e+07 . . 40 . . . 5 DA H2'' . 5 DA H1' 18835 1 48 . 1 1 5 5 DA H2'' H 1 . 1 1 5 5 DA H8 H . 3.0333e+07 . . 40 . . . 5 DA H2'' . 5 DA H8 18835 1 49 . 1 1 5 5 DA H2' H 1 . 1 1 5 5 DA H1' H . 4.0086e+07 . . 50 . . . 5 DA H2' . 5 DA H1' 18835 1 50 . 1 1 5 5 DA H3' H 1 . 1 1 6 6 DA H8 H . 1.3360e+07 . . 50 . . . 5 DA H3' . 6 DA H8 18835 1 51 . 1 1 5 5 DA H1' H 1 . 1 1 6 6 DA H8 H . 1.6193e+07 . . 20 . . . 5 DA H1' . 6 DA H8 18835 1 52 . 1 1 5 5 DA H8 H 1 . 1 1 6 6 DA H8 H . 4.5120e+06 . . 20 . . . 5 DA H8 . 6 DA H8 18835 1 53 . 1 1 6 6 DA H3' H 1 . 1 1 6 6 DA H8 H . 1.5840e+07 . . 20 . . . 6 DA H3' . 6 DA H8 18835 1 54 . 1 1 6 6 DA H3' H 1 . 1 1 6 6 DA H1' H . 1.2222e+07 . . 10 . . . 6 DA H3' . 6 DA H1' 18835 1 55 . 1 1 6 6 DA H1' H 1 . 1 1 6 6 DA H8 H . 1.0829e+07 . . 20 . . . 6 DA H1' . 6 DA H8 18835 1 56 . 1 1 6 6 DA H1' H 1 . 1 1 7 7 DT H6 H . 1.178e+07 . . 30 . . . 6 DA H1' . 7 DT H6 18835 1 57 . 1 1 6 6 DA H2'' H 1 . 1 1 7 7 DT H6 H . 1.682e+07 . . 10 . . . 6 DA H2'' . 7 DT H6 18835 1 58 . 1 1 6 6 DA H2' H 1 . 1 1 7 7 DT H6 H . 1.3715e+07 . . 10 . . . 6 DA H2' . 7 DT H6 18835 1 59 . 1 1 6 6 DA H3' H 1 . 1 1 7 7 DT H6 H . 4.2424e+06 . . 10 . . . 6 DA H3' . 7 DT H6 18835 1 60 . 1 1 7 7 DT H3' H 1 . 1 1 6 6 DA H1' H . 1.9241e+06 . . 10 . . . 7 DT H3' . 6 DA H1' 18835 1 61 . 1 1 7 7 DT H6 H 1 . 1 1 6 6 DA H8 H . 2.8226e+06 . . 10 . . . 7 DT H6 . 6 DA H8 18835 1 62 . 1 1 7 7 DT H7 H 1 . 1 1 6 6 DA H1' H . 1.1042e+07 . . 10 . . . 7 DT H7 . 6 DA H1' 18835 1 63 . 1 1 7 7 DT H7 H 1 . 1 1 6 6 DA H2'' H . 4.0887e+07 . . 30 . . . 7 DT H7 . 6 DA H2'' 18835 1 64 . 1 1 7 7 DT H7 H 1 . 1 1 6 6 DA H2' H . 4.3215e+07 . . 20 . . . 7 DT H7 . 6 DA H2' 18835 1 65 . 1 1 7 7 DT H7 H 1 . 1 1 6 6 DA H3' H . 1.3697e+07 . . 10 . . . 7 DT H7 . 6 DA H3' 18835 1 66 . 1 1 7 7 DT H7 H 1 . 1 1 6 6 DA H8 H . 3.955e+07 . . 30 . . . 7 DT H7 . 6 DA H8 18835 1 67 . 1 1 7 7 DT H1' H 1 . 1 1 6 6 DA H1' H . 9.0064e+06 . . 10 . . . 7 DT H1' . 6 DA H1' 18835 1 68 . 1 1 7 7 DT H1' H 1 . 1 1 7 7 DT H6 H . 7.3137e+06 . . 10 . . . 7 DT H1' . 7 DT H6 18835 1 69 . 1 1 7 7 DT H2'' H 1 . 1 1 7 7 DT H6 H . 1.4262e+07 . . 10 . . . 7 DT H2'' . 7 DT H6 18835 1 70 . 1 1 7 7 DT H2' H 1 . 1 1 7 7 DT H1' H . 2.1848e+07 . . 30 . . . 7 DT H2' . 7 DT H1' 18835 1 71 . 1 1 7 7 DT H2' H 1 . 1 1 7 7 DT H3' H . 3.3618e+07 . . 30 . . . 7 DT H2' . 7 DT H3' 18835 1 72 . 1 1 7 7 DT H2' H 1 . 1 1 7 7 DT H6 H . 2.3621e+07 . . 30 . . . 7 DT H2' . 7 DT H6 18835 1 73 . 1 1 7 7 DT H7 H 1 . 1 1 7 7 DT H1' H . 3.8837e+06 . . 10 . . . 7 DT H7 . 7 DT H1' 18835 1 74 . 1 1 7 7 DT H7 H 1 . 1 1 7 7 DT H2'' H . 1.6815e+07 . . 10 . . . 7 DT H7 . 7 DT H2'' 18835 1 75 . 1 1 7 7 DT H7 H 1 . 1 1 7 7 DT H2' H . 1.5449e+07 . . 10 . . . 7 DT H7 . 7 DT H2' 18835 1 76 . 1 1 7 7 DT H3' H 1 . 1 1 7 7 DT H6 H . 9.3188e+06 . . 10 . . . 7 DT H3' . 7 DT H6 18835 1 77 . 1 1 7 7 DT H7 H 1 . 1 1 7 7 DT H3' H . 9.2721e+06 . . 10 . . . 7 DT H7 . 7 DT H3' 18835 1 78 . 1 1 7 7 DT H7 H 1 . 1 1 7 7 DT H6 H . 5.0478e+07 . . 40 . . . 7 DT H7 . 7 DT H6 18835 1 79 . 1 1 7 7 DT H3' H 1 . 1 1 7 7 DT H1' H . 1.3879e+07 . . 40 . . . 7 DT H3' . 7 DT H1' 18835 1 80 . 1 1 7 7 DT H1' H 1 . 1 1 8 8 DT H6 H . 3.2437e+06 . . 10 . . . 7 DT H1' . 8 DT H6 18835 1 81 . 1 1 7 7 DT H2'' H 1 . 1 1 8 8 DT H6 H . 1.8998e+07 . . 30 . . . 7 DT H2'' . 8 DT H6 18835 1 82 . 1 1 7 7 DT H3' H 1 . 1 1 8 8 DT H6 H . 1.9528e+07 . . 40 . . . 7 DT H3' . 8 DT H6 18835 1 83 . 1 1 7 7 DT H2' H 1 . 1 1 8 8 DT H6 H . 9.8526e+06 . . 10 . . . 7 DT H2' . 8 DT H6 18835 1 84 . 1 1 8 8 DT H7 H 1 . 1 1 7 7 DT H1' H . 7.4343e+06 . . 10 . . . 8 DT H7 . 7 DT H1' 18835 1 85 . 1 1 8 8 DT H7 H 1 . 1 1 7 7 DT H2'' H . 2.4374e+07 . . 10 . . . 8 DT H7 . 7 DT H2'' 18835 1 86 . 1 1 8 8 DT H7 H 1 . 1 1 7 7 DT H2' H . 2.6337e+07 . . 20 . . . 8 DT H7 . 7 DT H2' 18835 1 87 . 1 1 8 8 DT H7 H 1 . 1 1 7 7 DT H3' H . 1.2479e+07 . . 10 . . . 8 DT H7 . 7 DT H3' 18835 1 88 . 1 1 8 8 DT H7 H 1 . 1 1 7 7 DT H6 H . 2.5216e+07 . . 40 . . . 8 DT H7 . 7 DT H6 18835 1 89 . 1 1 8 8 DT H7 H 1 . 1 1 7 7 DT H7 H . 2.4146e+07 . . 50 . . . 8 DT H7 . 7 DT H7 18835 1 90 . 1 1 8 8 DT H1' H 1 . 1 1 8 8 DT H6 H . 6.4454e+06 . . 10 . . . 8 DT H1' . 8 DT H6 18835 1 91 . 1 1 8 8 DT H2'' H 1 . 1 1 8 8 DT H1' H . 2.9243e+07 . . 50 . . . 8 DT H2'' . 8 DT H1' 18835 1 92 . 1 1 8 8 DT H1' H 1 . 1 1 8 8 DT H6 H . 6.4454e+06 . . 10 . . . 8 DT H1' . 8 DT H6 18835 1 93 . 1 1 8 8 DT H2'' H 1 . 1 1 8 8 DT H6 H . 1.6861e+07 . . 30 . . . 8 DT H2'' . 8 DT H6 18835 1 94 . 1 1 8 8 DT H2' H 1 . 1 1 8 8 DT H1' H . 1.4809e+07 . . 20 . . . 8 DT H2' . 8 DT H1' 18835 1 95 . 1 1 8 8 DT H2' H 1 . 1 1 8 8 DT H3' H . 2.2218e+07 . . 20 . . . 8 DT H2' . 8 DT H3' 18835 1 96 . 1 1 8 8 DT H3' H 1 . 1 1 8 8 DT H1' H . 1.048e+07 . . 10 . . . 8 DT H3' . 8 DT H1' 18835 1 97 . 1 1 8 8 DT H3' H 1 . 1 1 8 8 DT H6 H . 1.9528e+07 . . 40 . . . 8 DT H3' . 8 DT H6 18835 1 98 . 1 1 8 8 DT H7 H 1 . 1 1 8 8 DT H3' H . 3.2143e+06 . . 10 . . . 8 DT H7 . 8 DT H3' 18835 1 99 . 1 1 8 8 DT H7 H 1 . 1 1 8 8 DT H6 H . 2.403e+07 . . 20 . . . 8 DT H7 . 8 DT H6 18835 1 100 . 1 1 8 8 DT H7 H 1 . 1 1 9 9 D3N H1' H . 2.9721e+06 . . 10 . . . 8 DT H7 . 9 D3N H1' 18835 1 101 . 1 1 8 8 DT H7 H 1 . 1 1 9 9 D3N H6 H . 9.4389e+06 . . 30 . . . 8 DT H7 . 9 D3N H6 18835 1 102 . 1 1 8 8 DT H1' H 1 . 1 1 9 9 D3N H9 H . 6.0477e+06 . . 10 . . . 8 DT H1' . 9 D3N H9 18835 1 103 . 1 1 8 8 DT H6 H 1 . 1 1 9 9 D3N H8 H . 1.8126e+06 . . 30 . . . 8 DT H6 . 9 D3N H8 18835 1 104 . 1 1 8 8 DT H3' H 1 . 1 1 9 9 D3N H8 H . 1.5892e+06 . . 10 . . . 8 DT H3' . 9 D3N H8 18835 1 105 . 1 1 8 8 DT H2'' H 1 . 1 1 9 9 D3N H9 H . 1.3137e+07 . . 30 . . . 8 DT H2'' . 9 D3N H9 18835 1 106 . 1 1 8 8 DT H2'' H 1 . 1 1 9 9 D3N H8 H . 1.0204e+07 . . 20 . . . 8 DT H2'' . 9 D3N H8 18835 1 107 . 1 1 8 8 DT H2'' H 1 . 1 1 9 9 D3N H7 H . 4.0523e+06 . . 20 . . . 8 DT H2'' . 9 D3N H7 18835 1 108 . 1 1 8 8 DT H2' H 1 . 1 1 9 9 D3N H9 H . 7.108e+06 . . 10 . . . 8 DT H2' . 9 D3N H9 18835 1 109 . 1 1 8 8 DT H2' H 1 . 1 1 9 9 D3N H8 H . 4.9097e+06 . . 10 . . . 8 DT H2' . 9 D3N H8 18835 1 110 . 1 1 8 8 DT H3' H 1 . 1 1 9 9 D3N H9 H . 3.0617e+06 . . 10 . . . 8 DT H3' . 9 D3N H9 18835 1 111 . 1 1 8 8 DT H7 H 1 . 1 1 9 9 D3N H5 H . 1.8345e+07 . . 40 . . . 8 DT H7 . 9 D3N H5 18835 1 112 . 1 1 9 9 D3N H1' H 1 . 1 1 9 9 D3N H9 H . 1.1813e+07 . . 20 . . . 9 D3N H1' . 9 D3N H9 18835 1 113 . 1 1 9 9 D3N H2'' H 1 . 1 1 9 9 D3N H1' H . 2.618e+07 . . 40 . . . 9 D3N H2'' . 9 D3N H1' 18835 1 114 . 1 1 9 9 D3N H2'' H 1 . 1 1 9 9 D3N H9 H . 2.3525e+07 . . 20 . . . 9 D3N H2'' . 9 D3N H9 18835 1 115 . 1 1 9 9 D3N H2'' H 1 . 1 1 9 9 D3N H8 H . 8.7712e+06 . . 50 . . . 9 D3N H2'' . 9 D3N H8 18835 1 116 . 1 1 9 9 D3N H2' H 1 . 1 1 9 9 D3N H1' H . 2.685e+07 . . 20 . . . 9 D3N H2' . 9 D3N H1' 18835 1 117 . 1 1 9 9 D3N H2' H 1 . 1 1 9 9 D3N H2'' H . 5.3028e+07 . . 40 . . . 9 D3N H2' . 9 D3N H2'' 18835 1 118 . 1 1 9 9 D3N H2' H 1 . 1 1 9 9 D3N H9 H . 1.2836e+07 . . 20 . . . 9 D3N H2' . 9 D3N H9 18835 1 119 . 1 1 9 9 D3N H3' H 1 . 1 1 9 9 D3N H1' H . 9.3039e+06 . . 10 . . . 9 D3N H3' . 9 D3N H1' 18835 1 120 . 1 1 9 9 D3N H3' H 1 . 1 1 9 9 D3N H9 H . 3.017e+07 . . 20 . . . 9 D3N H3' . 9 D3N H9 18835 1 121 . 1 1 9 9 D3N H3' H 1 . 1 1 9 9 D3N H8 H . 6.121e+06 . . 10 . . . 9 D3N H3' . 9 D3N H8 18835 1 122 . 1 1 9 9 D3N H3' H 1 . 1 1 10 10 DG H8 H . 5.7155e+06 . . 10 . . . 9 D3N H3' . 10 DG H8 18835 1 123 . 1 1 9 9 D3N H2' H 1 . 1 1 10 10 DG H8 H . 9.1596e+06 . . 50 . . . 9 D3N H2' . 10 DG H8 18835 1 124 . 1 1 9 9 D3N H1' H 1 . 1 1 10 10 DG H8 H . 4.2233e+06 . . 30 . . . 9 D3N H1' . 10 DG H8 18835 1 125 . 1 1 9 9 D3N H9 H 1 . 1 1 10 10 DG H8 H . 2.6102e+06 . . 10 . . . 9 D3N H9 . 10 DG H8 18835 1 126 . 1 1 10 10 DG H2' H 1 . 1 1 10 10 DG H3' H . 5.11098e+07 . . 50 . . . 10 DG H2' . 10 DG H3' 18835 1 127 . 1 1 10 10 DG H3' H 1 . 1 1 10 10 DG H1' H . 1.35213e+07 . . 50 . . . 10 DG H3' . 10 DG H1' 18835 1 128 . 1 1 10 10 DG H1' H 1 . 1 1 10 10 DG H8 H . 1.7400e+07 . . 50 . . . 10 DG H1' . 10 DG H8 18835 1 129 . 1 1 10 10 DG H1' H 1 . 1 1 10 10 DG H2'' H . 4.1550e+07 . . 50 . . . 10 DG H1' . 10 DG H2'' 18835 1 130 . 1 1 10 10 DG H2'' H 1 . 1 1 10 10 DG H3' H . 5.1100e+07 . . 50 . . . 10 DG H2'' . 10 DG H3' 18835 1 131 . 1 1 10 10 DG H2' H 1 . 1 1 10 10 DG H3' H . 5.11098e+07 . . 50 . . . 10 DG H2' . 10 DG H3' 18835 1 132 . 1 1 10 10 DG H2'' H 1 . 1 1 10 10 DG H3' H . 7.8800e+07 . . 50 . . . 10 DG H2'' . 10 DG H3' 18835 1 133 . 1 1 10 10 DG H1' H 1 . 1 1 10 10 DG H2' H . 4.1450e+07 . . 50 . . . 10 DG H1' . 10 DG H2' 18835 1 134 . 1 1 10 10 DG H2'' H 1 . 1 1 11 11 DC H5 H . 1.5044e+07 . . 20 . . . 10 DG H2'' . 11 DC H5 18835 1 135 . 1 1 10 10 DG H2'' H 1 . 1 1 11 11 DC H6 H . 1.3644e+07 . . 30 . . . 10 DG H2'' . 11 DC H6 18835 1 136 . 1 1 10 10 DG H2' H 1 . 1 1 11 11 DC H5 H . 1.7122e+07 . . 20 . . . 10 DG H2' . 11 DC H5 18835 1 137 . 1 1 10 10 DG H2' H 1 . 1 1 11 11 DC H6 H . 1.4172e+07 . . 50 . . . 10 DG H2' . 11 DC H6 18835 1 138 . 1 1 10 10 DG H3' H 1 . 1 1 11 11 DC H5 H . 2.1493e+06 . . 10 . . . 10 DG H3' . 11 DC H5 18835 1 139 . 1 1 10 10 DG H3' H 1 . 1 1 11 11 DC H6 H . 1.3973e+06 . . 10 . . . 10 DG H3' . 11 DC H6 18835 1 140 . 1 1 11 11 DC H5 H 1 . 1 1 10 10 DG H8 H . 8.674e+06 . . 10 . . . 11 DC H5 . 10 DG H8 18835 1 141 . 1 1 11 11 DC H5 H 1 . 1 1 10 10 DG H1' H . 1.6703e+07 . . 30 . . . 11 DC H5 . 10 DG H1' 18835 1 142 . 1 1 11 11 DC H2'' H 1 . 1 1 11 11 DC H5 H . 6.5443e+06 . . 10 . . . 11 DC H2'' . 11 DC H5 18835 1 143 . 1 1 11 11 DC H2'' H 1 . 1 1 11 11 DC H6 H . 3.8247e+07 . . 30 . . . 11 DC H2'' . 11 DC H6 18835 1 144 . 1 1 11 11 DC H2' H 1 . 1 1 11 11 DC H1' H . 3.9816e+07 . . 40 . . . 11 DC H2' . 11 DC H1' 18835 1 145 . 1 1 11 11 DC H2' H 1 . 1 1 11 11 DC H5 H . 1.7942e+07 . . 20 . . . 11 DC H2' . 11 DC H5 18835 1 146 . 1 1 11 11 DC H3' H 1 . 1 1 11 11 DC H5 H . 2.2216e+06 . . 10 . . . 11 DC H3' . 11 DC H5 18835 1 147 . 1 1 11 11 DC H3' H 1 . 1 1 11 11 DC H6 H . 1.8525e+07 . . 30 . . . 11 DC H3' . 11 DC H6 18835 1 148 . 1 1 11 11 DC H3' H 1 . 1 1 12 12 DG H8 H . 6.9485e+06 . . 10 . . . 11 DC H3' . 12 DG3 H8 18835 1 149 . 1 1 11 11 DC H2' H 1 . 1 1 12 12 DG H8 H . 2.1152e+07 . . 50 . . . 11 DC H2' . 12 DG3 H8 18835 1 150 . 1 1 11 11 DC H3' H 1 . 1 1 12 12 DG H8 H . 6.9485e+06 . . 10 . . . 11 DC H3' . 12 DG3 H8 18835 1 151 . 1 1 12 12 DG H1' H 1 . 1 1 12 12 DG H8 H . 1.6640e+07 . . 30 . . . 12 DG3 H1' . 12 DG3 H8 18835 1 152 . 1 1 12 12 DG H2'' H 1 . 1 1 12 12 DG H3' H . 5.5826e+07 . . 30 . . . 12 DG3 H2'' . 12 DG3 H3' 18835 1 153 . 1 1 12 12 DG H3' H 1 . 1 1 12 12 DG H1' H . 1.6763e+07 . . 10 . . . 12 DG3 H3' . 12 DG3 H1' 18835 1 stop_ save_