data_19035 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19035 _Entry.Title ; G-rich VEGF aptamer with LNA modifications ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-13 _Entry.Accession_date 2013-02-13 _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 Maja Marusic . . . 19035 2 Rakesh Veedu . N. . 19035 3 Janez Plavec . . . 19035 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' . 19035 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID aptamer . 19035 DNA . 19035 G-quadruplex . 19035 'locked nucleic acid' . 19035 VEGF . 19035 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19035 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 189 19035 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 . . 2013-12-09 2013-02-13 update BMRB 'update entry citation' 19035 1 . . 2013-08-14 2013-02-13 original author 'original release' 19035 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M53 'BMRB Entry Tracking System' 19035 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19035 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23935071 _Citation.Full_citation . _Citation.Title 'G-rich VEGF aptamer with locked and unlocked nucleic acid modifications exhibits a unique G-quadruplex fold.' _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 20 _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 9524 _Citation.Page_last 9536 _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 Maja Marusic . . . 19035 1 2 Rakesh Veedu . N. . 19035 1 3 Jesper Wengel . . . 19035 1 4 Janez Plavec . . . 19035 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19035 _Assembly.ID 1 _Assembly.Name 'G-rich VEGF aptamer with LNA modifications' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DNA/RNA (25-MER)' 1 $DNA-RNA_(25-MER) A . yes native no no . . . 19035 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA-RNA_(25-MER) _Entity.Sf_category entity _Entity.Sf_framecode DNA-RNA_(25-MER) _Entity.Entry_ID 19035 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA-RNA_(25-MER) _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 ; TGTGXGGGTGGACGGGCCGG XTAXA ; _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 25 _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 8001.162 _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 1 DT . 19035 1 2 2 DG . 19035 1 3 3 DT . 19035 1 4 4 DG . 19035 1 5 5 LCG . 19035 1 6 6 DG . 19035 1 7 7 DG . 19035 1 8 8 DG . 19035 1 9 9 DT . 19035 1 10 10 DG . 19035 1 11 11 DG . 19035 1 12 12 DA . 19035 1 13 13 DC . 19035 1 14 14 DG . 19035 1 15 15 DG . 19035 1 16 16 DG . 19035 1 17 17 DC . 19035 1 18 18 DC . 19035 1 19 19 DG . 19035 1 20 20 DG . 19035 1 21 21 LCG . 19035 1 22 22 DT . 19035 1 23 23 DA . 19035 1 24 24 LCG . 19035 1 25 25 DA . 19035 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 19035 1 . DG 2 2 19035 1 . DT 3 3 19035 1 . DG 4 4 19035 1 . LCG 5 5 19035 1 . DG 6 6 19035 1 . DG 7 7 19035 1 . DG 8 8 19035 1 . DT 9 9 19035 1 . DG 10 10 19035 1 . DG 11 11 19035 1 . DA 12 12 19035 1 . DC 13 13 19035 1 . DG 14 14 19035 1 . DG 15 15 19035 1 . DG 16 16 19035 1 . DC 17 17 19035 1 . DC 18 18 19035 1 . DG 19 19 19035 1 . DG 20 20 19035 1 . LCG 21 21 19035 1 . DT 22 22 19035 1 . DA 23 23 19035 1 . LCG 24 24 19035 1 . DA 25 25 19035 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 19035 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA-RNA_(25-MER) . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19035 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 19035 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA-RNA_(25-MER) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19035 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LCG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LCG _Chem_comp.Entry_ID 19035 _Chem_comp.ID LCG _Chem_comp.Provenance PDB _Chem_comp.Name '[(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code LCG _Chem_comp.PDB_code LCG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code LCG _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 25 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/m1/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 DG _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 no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H14 N5 O8 P' _Chem_comp.Formula_weight 375.231 _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 1H0Q _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1nc2c(n1C3C4C(C(O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 19035 LCG c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19035 LCG FZGXOAHULCKQGE-HLJYALQUSA-N InChIKey InChI 1.03 19035 LCG InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/m1/s1 InChI InChI 1.03 19035 LCG NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 19035 LCG NC1=Nc2n(cnc2C(=O)N1)[CH]3O[C]4(CO[CH]3[CH]4O)CO[P](O)(O)=O SMILES CACTVS 3.341 19035 LCG O=C2NC(=Nc1n(cnc12)C4OC3(C(O)C4OC3)COP(=O)(O)O)N SMILES ACDLabs 10.04 19035 LCG 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 '[(1R,4R,6R,7S)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-4-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19035 LCG 2-amino-9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 10.04 19035 LCG 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 P P P P . P . . N 0 . . . 1 no no . . . . -3.891 . -2.803 . 5.998 . -0.875 -0.421 4.967 1 . 19035 LCG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -3.951 . -1.905 . 7.172 . -2.171 0.235 4.681 2 . 19035 LCG O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -2.350 . -3.199 . 5.735 . -0.131 -0.765 3.581 3 . 19035 LCG C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -1.458 . -3.515 . 6.788 . 0.068 0.475 2.901 4 . 19035 LCG C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 0.543 . -2.751 . 5.353 . 1.110 1.467 0.675 5 . 19035 LCG C6' C6' C6' C6* . C . . N 0 . . . 1 no no . . . . 1.036 . -4.135 . 7.189 . 2.200 -0.414 1.649 6 . 19035 LCG N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 0.621 . -4.660 . 3.005 . -0.218 -0.007 -1.666 7 . 19035 LCG C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -0.581 . -4.331 . 2.417 . -1.343 0.730 -1.438 8 . 19035 LCG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 1.498 . -4.820 . 1.957 . -0.140 -0.231 -3.014 9 . 19035 LCG N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -0.544 . -4.300 . 1.115 . -1.952 0.966 -2.563 10 . 19035 LCG C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 0.771 . -4.627 . 0.803 . -1.256 0.396 -3.577 11 . 19035 LCG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 1.413 . -4.777 . -0.469 . -1.436 0.327 -4.979 12 . 19035 LCG C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 1.703 . -3.696 . 5.061 . 1.839 0.600 -0.416 13 . 19035 LCG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 0.924 . -4.659 . -1.590 . -2.394 0.860 -5.512 14 . 19035 LCG C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -0.095 . -3.864 . 6.178 . 0.775 0.218 1.569 15 . 19035 LCG C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 0.963 . -4.885 . 4.435 . 0.732 -0.473 -0.654 16 . 19035 LCG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 3.420 . -5.262 . 0.850 . 0.546 -0.935 -5.104 17 . 19035 LCG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 2.763 . -5.106 . -0.353 . -0.517 -0.338 -5.712 18 . 19035 LCG O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -0.183 . -4.968 . 5.272 . 0.071 -0.629 0.617 19 . 19035 LCG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -4.472 . -2.368 . 4.709 . -1.133 -1.781 5.789 20 . 19035 LCG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 4.718 . -5.551 . 0.790 . 1.460 -1.610 -5.873 21 . 19035 LCG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 2.823 . -5.135 . 2.047 . 0.725 -0.878 -3.803 22 . 19035 LCG O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 2.184 . -4.110 . 6.342 . 2.830 -0.094 0.393 23 . 19035 LCG O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 0.909 . -1.588 . 6.085 . 1.991 2.387 1.324 24 . 19035 LCG OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -4.586 . -4.199 . 6.407 . 0.046 0.567 5.841 25 . 19035 LCG H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -1.835 . -4.366 . 7.355 . -0.896 0.947 2.715 26 . 19035 LCG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -1.351 . -2.655 . 7.449 . 0.681 1.133 3.517 27 . 19035 LCG H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -0.050 . -2.509 . 4.469 . 0.215 1.958 0.291 28 . 19035 LCG H6'1 H6'1 H6'1 1H6* . H . . N 0 . . . 0 no no . . . . 0.928 . -5.075 . 7.741 . 2.761 0.021 2.475 29 . 19035 LCG H6'2 H6'2 H6'2 2H6* . H . . N 0 . . . 0 no no . . . . 1.099 . -3.316 . 7.906 . 2.127 -1.495 1.770 30 . 19035 LCG H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -1.497 . -4.127 . 2.955 . -1.679 1.067 -0.468 31 . 19035 LCG H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 2.475 . -3.281 . 4.415 . 2.216 1.129 -1.292 32 . 19035 LCG H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 1.569 . -5.791 . 4.496 . 1.181 -1.417 -0.964 33 . 19035 LCG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 3.279 . -5.235 . -1.211 . -0.620 -0.399 -6.674 34 . 19035 LCG HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -4.433 . -2.945 . 3.955 . -1.580 -1.531 6.610 35 . 19035 LCG H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 5.180 . -5.637 . -0.108 . 2.225 -2.036 -5.456 36 . 19035 LCG H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 5.229 . -5.684 . 1.649 . 1.340 -1.664 -6.834 37 . 19035 LCG HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 1.306 . -0.895 . 5.571 . 2.325 2.983 0.640 38 . 19035 LCG HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -4.547 . -4.776 . 5.653 . 0.878 0.102 6.004 39 . 19035 LCG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 19035 LCG 2 . SING P O5' no N 2 . 19035 LCG 3 . SING P OP2 no N 3 . 19035 LCG 4 . SING P OP3 no N 4 . 19035 LCG 5 . SING O5' C5' no N 5 . 19035 LCG 6 . SING C5' C4' no N 6 . 19035 LCG 7 . SING C5' H5' no N 7 . 19035 LCG 8 . SING C5' H5'' no N 8 . 19035 LCG 9 . SING C3' C2' no N 9 . 19035 LCG 10 . SING C3' C4' no N 10 . 19035 LCG 11 . SING C3' O3' no N 11 . 19035 LCG 12 . SING C3' H3' no N 12 . 19035 LCG 13 . SING C6' C4' no N 13 . 19035 LCG 14 . SING C6' O2' no N 14 . 19035 LCG 15 . SING C6' H6'1 no N 15 . 19035 LCG 16 . SING C6' H6'2 no N 16 . 19035 LCG 17 . SING N9 C8 yes N 17 . 19035 LCG 18 . SING N9 C4 yes N 18 . 19035 LCG 19 . SING N9 C1' no N 19 . 19035 LCG 20 . DOUB C8 N7 yes N 20 . 19035 LCG 21 . SING C8 H8 no N 21 . 19035 LCG 22 . DOUB C4 C5 yes N 22 . 19035 LCG 23 . SING C4 N3 no N 23 . 19035 LCG 24 . SING N7 C5 yes N 24 . 19035 LCG 25 . SING C5 C6 no N 25 . 19035 LCG 26 . DOUB C6 O6 no N 26 . 19035 LCG 27 . SING C6 N1 no N 27 . 19035 LCG 28 . SING C2' C1' no N 28 . 19035 LCG 29 . SING C2' O2' no N 29 . 19035 LCG 30 . SING C2' H2' no N 30 . 19035 LCG 31 . SING C4' O4' no N 31 . 19035 LCG 32 . SING C1' O4' no N 32 . 19035 LCG 33 . SING C1' H1' no N 33 . 19035 LCG 34 . SING C2 N1 no N 34 . 19035 LCG 35 . SING C2 N2 no N 35 . 19035 LCG 36 . DOUB C2 N3 no N 36 . 19035 LCG 37 . SING N1 H1 no N 37 . 19035 LCG 38 . SING OP2 HOP2 no N 38 . 19035 LCG 39 . SING N2 H21 no N 39 . 19035 LCG 40 . SING N2 H22 no N 40 . 19035 LCG 41 . SING O3' HO3' no N 41 . 19035 LCG 42 . SING OP3 HOP3 no N 42 . 19035 LCG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19035 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA/RNA (25-MER)' 'natural abundance' . . 1 $DNA-RNA_(25-MER) . . 0.5 . . mM . . . . 19035 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19035 1 3 'potassium chloride' 'natural abundance' . . . . . . 90 . . mM . . . . 19035 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19035 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19035 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19035 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA/RNA (25-MER)' 'natural abundance' . . 1 $DNA-RNA_(25-MER) . . 0.5 . . mM . . . . 19035 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19035 2 3 'potassium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 19035 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19035 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19035 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19035 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA/RNA (25-MER)' 'natural abundance' . . 1 $DNA-RNA_(25-MER) . . 0.5 . . mM . . . . 19035 3 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19035 3 3 'potassium chloride' 'natural abundance' . . . . . . 90 . . mM . . . . 19035 3 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19035 3 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19035 3 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 19035 _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 19035 1 pH 7.0 . pH 19035 1 pressure 1 . atm 19035 1 temperature 273 . K 19035 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 19035 _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 19035 2 pH 7.0 . pH 19035 2 pressure 1 . atm 19035 2 temperature 298 . K 19035 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 19035 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 19035 3 pH 7.0 . pH 19035 3 pressure 1 . atm 19035 3 temperature 298 . K 19035 3 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19035 _Software.ID 1 _Software.Name AMBER _Software.Version 11 _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' . . 19035 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19035 1 refinement 19035 1 'structure solution' 19035 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19035 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19035 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19035 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19035 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19035 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19035 3 'peak picking' 19035 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19035 _Software.ID 4 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Agilent Technologies' . . 19035 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19035 4 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 19035 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian/Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19035 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian/Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19035 _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 Varian/Agilent VNMRS . 600 . . . 19035 1 2 spectrometer_2 Varian/Agilent VNMRS . 800 . . . 19035 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 19035 _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 . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19035 1 2 '2D DQF-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19035 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19035 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19035 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19035 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19035 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 19035 _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 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 19035 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 19035 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 19035 1 2 '2D DQF-COSY' . . . 19035 1 3 '2D 1H-1H COSY' . . . 19035 1 4 '2D 1H-1H NOESY' . . . 19035 1 5 '2D 1H-1H NOESY' . . . 19035 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H1' H 1 5.935 0.005 15 1 . . . A 1 DT H1' . 19035 1 2 . 1 1 1 1 DT H2' H 1 1.794 0.004 13 1 . . . A 1 DT H2' . 19035 1 3 . 1 1 1 1 DT H2'' H 1 2.124 0.005 15 1 . . . A 1 DT H2'' . 19035 1 4 . 1 1 1 1 DT H3' H 1 4.422 0.004 5 1 . . . A 1 DT H3' . 19035 1 5 . 1 1 1 1 DT H4' H 1 4.409 0.003 2 1 . . . A 1 DT H4' . 19035 1 6 . 1 1 1 1 DT H5' H 1 3.496 0.000 1 2 . . . A 1 DT H5' . 19035 1 7 . 1 1 1 1 DT H6 H 1 7.383 0.004 16 1 . . . A 1 DT H6 . 19035 1 8 . 1 1 1 1 DT H71 H 1 1.715 0.004 5 2 . . . A 1 DT H7 . 19035 1 9 . 1 1 1 1 DT H72 H 1 1.715 0.004 5 2 . . . A 1 DT H7 . 19035 1 10 . 1 1 1 1 DT H73 H 1 1.715 0.004 5 2 . . . A 1 DT H7 . 19035 1 11 . 1 1 2 2 DG H1' H 1 5.782 0.005 12 1 . . . A 2 DG H1' . 19035 1 12 . 1 1 2 2 DG H2' H 1 2.441 0.003 12 2 . . . A 2 DG H2' . 19035 1 13 . 1 1 2 2 DG H2'' H 1 2.441 0.003 12 2 . . . A 2 DG H2'' . 19035 1 14 . 1 1 2 2 DG H3' H 1 4.677 0.000 1 1 . . . A 2 DG H3' . 19035 1 15 . 1 1 2 2 DG H4' H 1 4.050 0.000 1 1 . . . A 2 DG H4' . 19035 1 16 . 1 1 2 2 DG H5' H 1 3.655 0.000 1 2 . . . A 2 DG H5' . 19035 1 17 . 1 1 2 2 DG H5'' H 1 3.750 0.000 1 2 . . . A 2 DG H5'' . 19035 1 18 . 1 1 2 2 DG H8 H 1 7.503 0.006 23 1 . . . A 2 DG H8 . 19035 1 19 . 1 1 3 3 DT H1' H 1 5.792 0.009 18 1 . . . A 3 DT H1' . 19035 1 20 . 1 1 3 3 DT H2' H 1 1.956 0.005 13 1 . . . A 3 DT H2' . 19035 1 21 . 1 1 3 3 DT H2'' H 1 2.322 0.005 11 1 . . . A 3 DT H2'' . 19035 1 22 . 1 1 3 3 DT H3' H 1 4.653 0.000 1 1 . . . A 3 DT H3' . 19035 1 23 . 1 1 3 3 DT H4' H 1 3.927 0.006 3 1 . . . A 3 DT H4' . 19035 1 24 . 1 1 3 3 DT H5' H 1 3.765 0.000 1 2 . . . A 3 DT H5' . 19035 1 25 . 1 1 3 3 DT H5'' H 1 3.420 0.000 1 2 . . . A 3 DT H5'' . 19035 1 26 . 1 1 3 3 DT H6 H 1 7.243 0.012 24 1 . . . A 3 DT H6 . 19035 1 27 . 1 1 3 3 DT H71 H 1 1.528 0.009 13 2 . . . A 3 DT H7 . 19035 1 28 . 1 1 3 3 DT H72 H 1 1.528 0.009 13 2 . . . A 3 DT H7 . 19035 1 29 . 1 1 3 3 DT H73 H 1 1.528 0.009 13 2 . . . A 3 DT H7 . 19035 1 30 . 1 1 4 4 DG H1 H 1 11.788 0.003 10 1 . . . A 4 DG H1 . 19035 1 31 . 1 1 4 4 DG H1' H 1 6.288 0.009 14 1 . . . A 4 DG H1' . 19035 1 32 . 1 1 4 4 DG H2' H 1 2.885 0.023 7 2 . . . A 4 DG H2' . 19035 1 33 . 1 1 4 4 DG H2'' H 1 2.875 0.021 5 2 . . . A 4 DG H2'' . 19035 1 34 . 1 1 4 4 DG H3' H 1 5.003 0.009 5 1 . . . A 4 DG H3' . 19035 1 35 . 1 1 4 4 DG H4' H 1 4.421 0.008 2 1 . . . A 4 DG H4' . 19035 1 36 . 1 1 4 4 DG H5' H 1 3.948 0.009 2 2 . . . A 4 DG H5' . 19035 1 37 . 1 1 4 4 DG H5'' H 1 4.087 0.006 2 2 . . . A 4 DG H5'' . 19035 1 38 . 1 1 4 4 DG H8 H 1 8.113 0.003 25 1 . . . A 4 DG H8 . 19035 1 39 . 1 1 5 5 LCG H1 H 1 11.242 0.003 8 1 . . . A 5 LCG H1 . 19035 1 40 . 1 1 5 5 LCG H1' H 1 5.905 0.001 15 1 . . . A 5 LCG H1' . 19035 1 41 . 1 1 5 5 LCG H2' H 1 4.998 0.002 5 1 . . . A 5 LCG H2' . 19035 1 42 . 1 1 5 5 LCG H21 H 1 9.569 0.007 5 1 . . . A 5 LCG H21 . 19035 1 43 . 1 1 5 5 LCG H22 H 1 6.982 0.012 6 1 . . . A 5 LCG H22 . 19035 1 44 . 1 1 5 5 LCG H3' H 1 4.832 0.012 2 1 . . . A 5 LCG H3' . 19035 1 45 . 1 1 5 5 LCG H6'1 H 1 4.424 0.003 3 1 . . . A 5 LCG H6'1 . 19035 1 46 . 1 1 5 5 LCG H6'2 H 1 4.420 0.001 2 1 . . . A 5 LCG H6'2 . 19035 1 47 . 1 1 5 5 LCG H8 H 1 7.455 0.004 21 1 . . . A 5 LCG H8 . 19035 1 48 . 1 1 6 6 DG H1 H 1 10.715 0.004 7 1 . . . A 6 DG H1 . 19035 1 49 . 1 1 6 6 DG H1' H 1 6.529 0.004 10 1 . . . A 6 DG H1' . 19035 1 50 . 1 1 6 6 DG H2' H 1 2.552 0.004 10 1 . . . A 6 DG H2' . 19035 1 51 . 1 1 6 6 DG H2'' H 1 2.693 0.002 9 1 . . . A 6 DG H2'' . 19035 1 52 . 1 1 6 6 DG H3' H 1 5.034 0.002 13 1 . . . A 6 DG H3' . 19035 1 53 . 1 1 6 6 DG H4' H 1 4.863 0.000 1 1 . . . A 6 DG H4' . 19035 1 54 . 1 1 6 6 DG H5' H 1 4.178 0.003 4 2 . . . A 6 DG H5' . 19035 1 55 . 1 1 6 6 DG H5'' H 1 4.416 0.001 4 2 . . . A 6 DG H5'' . 19035 1 56 . 1 1 6 6 DG H8 H 1 7.946 0.002 19 1 . . . A 6 DG H8 . 19035 1 57 . 1 1 7 7 DG H1 H 1 11.290 0.006 11 1 . . . A 7 DG H1 . 19035 1 58 . 1 1 7 7 DG H1' H 1 6.084 0.008 9 1 . . . A 7 DG H1' . 19035 1 59 . 1 1 7 7 DG H2' H 1 2.583 0.009 7 2 . . . A 7 DG H2' . 19035 1 60 . 1 1 7 7 DG H2'' H 1 2.583 0.009 7 2 . . . A 7 DG H2'' . 19035 1 61 . 1 1 7 7 DG H3' H 1 5.006 0.000 1 1 . . . A 7 DG H3' . 19035 1 62 . 1 1 7 7 DG H8 H 1 7.568 0.004 19 1 . . . A 7 DG H8 . 19035 1 63 . 1 1 7 7 DG H21 H 1 8.947 0.000 1 1 . . . A 7 DG H21 . 19035 1 64 . 1 1 8 8 DG H1 H 1 10.998 0.005 5 1 . . . A 8 DG H1 . 19035 1 65 . 1 1 8 8 DG H1' H 1 6.361 0.006 10 1 . . . A 8 DG H1' . 19035 1 66 . 1 1 8 8 DG H2' H 1 2.656 0.005 6 2 . . . A 8 DG H2' . 19035 1 67 . 1 1 8 8 DG H2'' H 1 2.601 0.005 5 2 . . . A 8 DG H2'' . 19035 1 68 . 1 1 8 8 DG H8 H 1 7.893 0.004 14 1 . . . A 8 DG H8 . 19035 1 69 . 1 1 9 9 DT H1' H 1 5.928 0.005 13 1 . . . A 9 DT H1' . 19035 1 70 . 1 1 9 9 DT H2' H 1 2.260 0.004 6 1 . . . A 9 DT H2' . 19035 1 71 . 1 1 9 9 DT H2'' H 1 2.559 0.003 8 1 . . . A 9 DT H2'' . 19035 1 72 . 1 1 9 9 DT H4' H 1 4.330 0.000 1 1 . . . A 9 DT H4' . 19035 1 73 . 1 1 9 9 DT H6 H 1 7.358 0.004 16 1 . . . A 9 DT H6 . 19035 1 74 . 1 1 9 9 DT H71 H 1 1.876 0.005 5 2 . . . A 9 DT H7 . 19035 1 75 . 1 1 9 9 DT H72 H 1 1.876 0.005 5 2 . . . A 9 DT H7 . 19035 1 76 . 1 1 9 9 DT H73 H 1 1.876 0.005 5 2 . . . A 9 DT H7 . 19035 1 77 . 1 1 10 10 DG H1' H 1 6.457 0.004 14 1 . . . A 10 DG H1' . 19035 1 78 . 1 1 10 10 DG H2' H 1 2.679 0.005 11 1 . . . A 10 DG H2' . 19035 1 79 . 1 1 10 10 DG H2'' H 1 2.876 0.002 10 1 . . . A 10 DG H2'' . 19035 1 80 . 1 1 10 10 DG H3' H 1 5.252 0.003 12 1 . . . A 10 DG H3' . 19035 1 81 . 1 1 10 10 DG H4' H 1 4.330 0.000 1 1 . . . A 10 DG H4' . 19035 1 82 . 1 1 10 10 DG H5' H 1 4.420 0.009 2 2 . . . A 10 DG H5' . 19035 1 83 . 1 1 10 10 DG H5'' H 1 4.501 0.000 1 2 . . . A 10 DG H5'' . 19035 1 84 . 1 1 10 10 DG H8 H 1 8.140 0.001 17 1 . . . A 10 DG H8 . 19035 1 85 . 1 1 11 11 DG H1 H 1 11.539 0.005 11 1 . . . A 11 DG H1 . 19035 1 86 . 1 1 11 11 DG H1' H 1 6.265 0.005 12 1 . . . A 11 DG H1' . 19035 1 87 . 1 1 11 11 DG H2' H 1 2.789 0.006 12 2 . . . A 11 DG H2' . 19035 1 88 . 1 1 11 11 DG H2'' H 1 2.789 0.005 10 2 . . . A 11 DG H2'' . 19035 1 89 . 1 1 11 11 DG H3' H 1 5.021 0.012 4 1 . . . A 11 DG H3' . 19035 1 90 . 1 1 11 11 DG H4' H 1 4.259 0.003 2 1 . . . A 11 DG H4' . 19035 1 91 . 1 1 11 11 DG H8 H 1 8.113 0.003 15 1 . . . A 11 DG H8 . 19035 1 92 . 1 1 12 12 DA H1' H 1 6.531 0.003 18 1 . . . A 12 DA H1' . 19035 1 93 . 1 1 12 12 DA H2 H 1 8.372 0.002 6 1 . . . A 12 DA H2 . 19035 1 94 . 1 1 12 12 DA H2' H 1 3.072 0.008 13 1 . . . A 12 DA H2' . 19035 1 95 . 1 1 12 12 DA H2'' H 1 2.881 0.006 12 1 . . . A 12 DA H2'' . 19035 1 96 . 1 1 12 12 DA H3' H 1 5.013 0.008 10 1 . . . A 12 DA H3' . 19035 1 97 . 1 1 12 12 DA H4' H 1 4.471 0.005 3 1 . . . A 12 DA H4' . 19035 1 98 . 1 1 12 12 DA H5' H 1 4.239 0.002 2 2 . . . A 12 DA H5' . 19035 1 99 . 1 1 12 12 DA H8 H 1 8.546 0.003 19 1 . . . A 12 DA H8 . 19035 1 100 . 1 1 13 13 DC H1' H 1 6.303 0.007 14 1 . . . A 13 DC H1' . 19035 1 101 . 1 1 13 13 DC H2' H 1 2.360 0.007 10 1 . . . A 13 DC H2' . 19035 1 102 . 1 1 13 13 DC H2'' H 1 2.740 0.005 8 1 . . . A 13 DC H2'' . 19035 1 103 . 1 1 13 13 DC H3' H 1 4.476 0.000 1 1 . . . A 13 DC H3' . 19035 1 104 . 1 1 13 13 DC H5 H 1 5.974 0.009 6 1 . . . A 13 DC H5 . 19035 1 105 . 1 1 13 13 DC H6 H 1 7.897 0.005 16 1 . . . A 13 DC H6 . 19035 1 106 . 1 1 14 14 DG H1 H 1 11.740 0.003 10 1 . . . A 14 DG H1 . 19035 1 107 . 1 1 14 14 DG H1' H 1 6.123 0.006 11 1 . . . A 14 DG H1' . 19035 1 108 . 1 1 14 14 DG H2' H 1 2.508 0.006 13 1 . . . A 14 DG H2' . 19035 1 109 . 1 1 14 14 DG H2'' H 1 2.990 0.005 11 1 . . . A 14 DG H2'' . 19035 1 110 . 1 1 14 14 DG H3' H 1 4.940 0.002 2 1 . . . A 14 DG H3' . 19035 1 111 . 1 1 14 14 DG H4' H 1 4.396 0.000 1 1 . . . A 14 DG H4' . 19035 1 112 . 1 1 14 14 DG H5' H 1 4.040 0.000 1 2 . . . A 14 DG H5' . 19035 1 113 . 1 1 14 14 DG H5'' H 1 3.725 0.000 1 2 . . . A 14 DG H5'' . 19035 1 114 . 1 1 14 14 DG H8 H 1 7.871 0.005 15 1 . . . A 14 DG H8 . 19035 1 115 . 1 1 15 15 DG H1 H 1 11.492 0.007 7 1 . . . A 15 DG H1 . 19035 1 116 . 1 1 15 15 DG H1' H 1 6.115 0.003 8 1 . . . A 15 DG H1' . 19035 1 117 . 1 1 15 15 DG H2' H 1 2.827 0.008 10 2 . . . A 15 DG H2' . 19035 1 118 . 1 1 15 15 DG H2'' H 1 2.808 0.011 10 2 . . . A 15 DG H2'' . 19035 1 119 . 1 1 15 15 DG H8 H 1 7.898 0.002 15 1 . . . A 15 DG H8 . 19035 1 120 . 1 1 16 16 DG H1 H 1 11.156 0.004 14 1 . . . A 16 DG H1 . 19035 1 121 . 1 1 16 16 DG H1' H 1 6.470 0.009 13 1 . . . A 16 DG H1' . 19035 1 122 . 1 1 16 16 DG H2' H 1 2.734 0.012 8 1 . . . A 16 DG H2' . 19035 1 123 . 1 1 16 16 DG H2'' H 1 2.631 0.005 8 1 . . . A 16 DG H2'' . 19035 1 124 . 1 1 16 16 DG H3' H 1 5.088 0.004 5 1 . . . A 16 DG H3' . 19035 1 125 . 1 1 16 16 DG H4' H 1 4.572 0.000 1 1 . . . A 16 DG H4' . 19035 1 126 . 1 1 16 16 DG H8 H 1 7.865 0.004 19 1 . . . A 16 DG H8 . 19035 1 127 . 1 1 17 17 DC H1' H 1 6.422 0.005 13 1 . . . A 17 DC H1' . 19035 1 128 . 1 1 17 17 DC H2' H 1 2.350 0.006 12 1 . . . A 17 DC H2' . 19035 1 129 . 1 1 17 17 DC H2'' H 1 2.649 0.005 9 1 . . . A 17 DC H2'' . 19035 1 130 . 1 1 17 17 DC H4' H 1 4.374 0.000 1 1 . . . A 17 DC H4' . 19035 1 131 . 1 1 17 17 DC H5 H 1 6.179 0.004 4 1 . . . A 17 DC H5 . 19035 1 132 . 1 1 17 17 DC H6 H 1 7.949 0.005 15 1 . . . A 17 DC H6 . 19035 1 133 . 1 1 18 18 DC H1' H 1 6.409 0.004 13 1 . . . A 18 DC H1' . 19035 1 134 . 1 1 18 18 DC H2' H 1 2.590 0.010 10 1 . . . A 18 DC H2' . 19035 1 135 . 1 1 18 18 DC H2'' H 1 2.762 0.005 9 1 . . . A 18 DC H2'' . 19035 1 136 . 1 1 18 18 DC H3' H 1 5.004 0.001 4 1 . . . A 18 DC H3' . 19035 1 137 . 1 1 18 18 DC H5 H 1 6.173 0.004 4 1 . . . A 18 DC H5 . 19035 1 138 . 1 1 18 18 DC H6 H 1 7.934 0.004 14 1 . . . A 18 DC H6 . 19035 1 139 . 1 1 19 19 DG H1 H 1 11.616 0.006 9 1 . . . A 19 DG H1 . 19035 1 140 . 1 1 19 19 DG H1' H 1 6.079 0.004 16 1 . . . A 19 DG H1' . 19035 1 141 . 1 1 19 19 DG H2' H 1 2.478 0.004 16 1 . . . A 19 DG H2' . 19035 1 142 . 1 1 19 19 DG H2'' H 1 2.918 0.006 15 1 . . . A 19 DG H2'' . 19035 1 143 . 1 1 19 19 DG H3' H 1 5.057 0.001 17 1 . . . A 19 DG H3' . 19035 1 144 . 1 1 19 19 DG H4' H 1 4.435 0.003 7 1 . . . A 19 DG H4' . 19035 1 145 . 1 1 19 19 DG H5' H 1 4.092 0.003 5 2 . . . A 19 DG H5' . 19035 1 146 . 1 1 19 19 DG H5'' H 1 4.221 0.004 6 2 . . . A 19 DG H5'' . 19035 1 147 . 1 1 19 19 DG H8 H 1 7.980 0.003 16 1 . . . A 19 DG H8 . 19035 1 148 . 1 1 20 20 DG H1 H 1 11.543 0.001 11 1 . . . A 20 DG H1 . 19035 1 149 . 1 1 20 20 DG H1' H 1 6.100 0.005 8 1 . . . A 20 DG H1' . 19035 1 150 . 1 1 20 20 DG H2' H 1 2.870 0.007 11 1 . . . A 20 DG H2' . 19035 1 151 . 1 1 20 20 DG H2'' H 1 2.714 0.002 12 1 . . . A 20 DG H2'' . 19035 1 152 . 1 1 20 20 DG H3' H 1 5.128 0.002 11 1 . . . A 20 DG H3' . 19035 1 153 . 1 1 20 20 DG H4' H 1 4.524 0.000 2 1 . . . A 20 DG H4' . 19035 1 154 . 1 1 20 20 DG H5' H 1 4.292 0.003 2 2 . . . A 20 DG H5' . 19035 1 155 . 1 1 20 20 DG H5'' H 1 4.226 0.001 2 2 . . . A 20 DG H5'' . 19035 1 156 . 1 1 20 20 DG H8 H 1 7.905 0.008 24 1 . . . A 20 DG H8 . 19035 1 157 . 1 1 20 20 DG H21 H 1 6.072 0.000 1 1 . . . A 20 DG H21 . 19035 1 158 . 1 1 20 20 DG H22 H 1 8.717 0.003 2 1 . . . A 20 DG H22 . 19035 1 159 . 1 1 21 21 LCG H1 H 1 11.415 0.009 14 1 . . . A 21 LCG H1 . 19035 1 160 . 1 1 21 21 LCG H1' H 1 6.074 0.014 9 1 . . . A 21 LCG H1' . 19035 1 161 . 1 1 21 21 LCG H2' H 1 4.846 0.007 6 1 . . . A 21 LCG H2' . 19035 1 162 . 1 1 21 21 LCG H3' H 1 4.773 0.000 1 1 . . . A 21 LCG H3' . 19035 1 163 . 1 1 21 21 LCG H6'1 H 1 4.205 0.003 5 1 . . . A 21 LCG H6'1 . 19035 1 164 . 1 1 21 21 LCG H8 H 1 7.386 0.003 20 1 . . . A 21 LCG H8 . 19035 1 165 . 1 1 22 22 DT H1' H 1 5.941 0.003 11 1 . . . A 22 DT H1' . 19035 1 166 . 1 1 22 22 DT H2' H 1 1.954 0.003 11 1 . . . A 22 DT H2' . 19035 1 167 . 1 1 22 22 DT H2'' H 1 2.263 0.004 14 1 . . . A 22 DT H2'' . 19035 1 168 . 1 1 22 22 DT H3' H 1 5.195 0.001 6 1 . . . A 22 DT H3' . 19035 1 169 . 1 1 22 22 DT H4' H 1 4.140 0.000 1 1 . . . A 22 DT H4' . 19035 1 170 . 1 1 22 22 DT H6 H 1 7.303 0.007 18 1 . . . A 22 DT H6 . 19035 1 171 . 1 1 22 22 DT H71 H 1 1.528 0.007 10 2 . . . A 22 DT H7 . 19035 1 172 . 1 1 22 22 DT H72 H 1 1.528 0.007 10 2 . . . A 22 DT H7 . 19035 1 173 . 1 1 22 22 DT H73 H 1 1.528 0.007 10 2 . . . A 22 DT H7 . 19035 1 174 . 1 1 23 23 DA H1' H 1 6.106 0.005 8 1 . . . A 23 DA H1' . 19035 1 175 . 1 1 23 23 DA H2' H 1 2.520 0.006 11 2 . . . A 23 DA H2' . 19035 1 176 . 1 1 23 23 DA H2'' H 1 2.520 0.006 11 2 . . . A 23 DA H2'' . 19035 1 177 . 1 1 23 23 DA H8 H 1 8.215 0.002 8 1 . . . A 23 DA H8 . 19035 1 178 . 1 1 24 24 LCG H1' H 1 5.196 0.001 8 1 . . . A 24 LCG H1' . 19035 1 179 . 1 1 24 24 LCG H3' H 1 4.505 0.005 5 1 . . . A 24 LCG H3' . 19035 1 180 . 1 1 24 24 LCG H6'1 H 1 3.877 0.000 1 1 . . . A 24 LCG H6'1 . 19035 1 181 . 1 1 24 24 LCG H8 H 1 6.890 0.003 14 1 . . . A 24 LCG H8 . 19035 1 182 . 1 1 25 25 DA H1' H 1 5.673 0.004 11 1 . . . A 25 DA H1' . 19035 1 183 . 1 1 25 25 DA H2' H 1 2.295 0.005 16 2 . . . A 25 DA H2' . 19035 1 184 . 1 1 25 25 DA H2'' H 1 2.295 0.005 16 2 . . . A 25 DA H2'' . 19035 1 185 . 1 1 25 25 DA H3' H 1 4.363 0.004 6 1 . . . A 25 DA H3' . 19035 1 186 . 1 1 25 25 DA H4' H 1 3.974 0.000 1 1 . . . A 25 DA H4' . 19035 1 187 . 1 1 25 25 DA H5' H 1 3.903 0.000 1 2 . . . A 25 DA H5' . 19035 1 188 . 1 1 25 25 DA H5'' H 1 3.936 0.000 1 2 . . . A 25 DA H5'' . 19035 1 189 . 1 1 25 25 DA H8 H 1 7.606 0.006 22 1 . . . A 25 DA H8 . 19035 1 stop_ save_