data_18724 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18724 _Entry.Title ; FUC_TBA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-09-18 _Entry.Accession_date 2012-09-18 _Entry.Last_release_date 2012-10-18 _Entry.Original_release_date 2012-10-18 _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 Irene Gomez-Pinto . . . 18724 2 Empar Vengut-Climent . . . 18724 3 Ricardo Lucas . . . 18724 4 Anna 'Avi o' . . . 18724 5 Ramon Eritja . . . 18724 6 Carlos 'Gonzalez-Iba ez' . . . 18724 7 'Juan Carlos' Morales . . . 18724 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' . 18724 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Carbohydrate-DNA interaction' . 18724 'G-Quadruplex structure' . 18724 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18724 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 183 18724 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-10-18 2012-09-18 original author . 18724 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LYG 'BMRB Entry Tracking System' 18724 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18724 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Monosaccharide interactions with G-quadruplex DNA: induced-fit effect on thrombin-binding aptamer with sugars at the 5 -end' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Irene Gomez-Pinto . . . 18724 1 2 Empar Vengut-Climent . . . 18724 1 3 Ricardo Lucas . . . 18724 1 4 Anna 'Avi o' . . . 18724 1 5 Ramon Eritja . . . 18724 1 6 Carlos 'Gonzalez Iba ez' . . . 18724 1 7 'Juan Carlos' Morales . . . 18724 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18724 _Assembly.ID 1 _Assembly.Name G-quadruplex_DNA _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 G-quadruplex_DNA 1 $G-quadruplex_DNA A . yes native no no . . . 18724 1 2 ALPHA-L-FUCOSE 2 $entity_FUC B . yes native no no . . . 18724 1 3 1,2-ETHANEDIOL 3 $entity_EDO C . yes native no no . . . 18724 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G-quadruplex_DNA _Entity.Sf_category entity _Entity.Sf_framecode G-quadruplex_DNA _Entity.Entry_ID 18724 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name G-quadruplex_DNA _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 GGTTGGTGTGGTTGG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Sugar is attached to the 5'end through an ethylene glycol spacer' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4743.092 _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 DG . 18724 1 2 2 DG . 18724 1 3 3 DT . 18724 1 4 4 DT . 18724 1 5 5 DG . 18724 1 6 6 DG . 18724 1 7 7 DT . 18724 1 8 8 DG . 18724 1 9 9 DT . 18724 1 10 10 DG . 18724 1 11 11 DG . 18724 1 12 12 DT . 18724 1 13 13 DT . 18724 1 14 14 DG . 18724 1 15 15 DG . 18724 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 18724 1 . DG 2 2 18724 1 . DT 3 3 18724 1 . DT 4 4 18724 1 . DG 5 5 18724 1 . DG 6 6 18724 1 . DT 7 7 18724 1 . DG 8 8 18724 1 . DT 9 9 18724 1 . DG 10 10 18724 1 . DG 11 11 18724 1 . DT 12 12 18724 1 . DT 13 13 18724 1 . DG 14 14 18724 1 . DG 15 15 18724 1 stop_ save_ save_entity_FUC _Entity.Sf_category entity _Entity.Sf_framecode entity_FUC _Entity.Entry_ID 18724 _Entity.ID 2 _Entity.BMRB_code FUC _Entity.Name ALPHA-L-FUCOSE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FUC _Entity.Nonpolymer_comp_label $chem_comp_FUC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 164.156 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ALPHA-L-FUCOSE BMRB 18724 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ALPHA-L-FUCOSE BMRB 18724 2 FUC 'Three letter code' 18724 2 stop_ 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 FUC $chem_comp_FUC 18724 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FUC C1 18724 2 2 1 FUC C2 18724 2 3 1 FUC C3 18724 2 4 1 FUC C4 18724 2 5 1 FUC C5 18724 2 6 1 FUC C6 18724 2 7 1 FUC H1 18724 2 8 1 FUC H2 18724 2 9 1 FUC H3 18724 2 10 1 FUC H4 18724 2 11 1 FUC H5 18724 2 12 1 FUC H61 18724 2 13 1 FUC H62 18724 2 14 1 FUC H63 18724 2 15 1 FUC HO1 18724 2 16 1 FUC HO2 18724 2 17 1 FUC HO3 18724 2 18 1 FUC HO4 18724 2 19 1 FUC O1 18724 2 20 1 FUC O2 18724 2 21 1 FUC O3 18724 2 22 1 FUC O4 18724 2 23 1 FUC O5 18724 2 stop_ save_ save_entity_EDO _Entity.Sf_category entity _Entity.Sf_framecode entity_EDO _Entity.Entry_ID 18724 _Entity.ID 3 _Entity.BMRB_code EDO _Entity.Name 1,2-ETHANEDIOL _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID EDO _Entity.Nonpolymer_comp_label $chem_comp_EDO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 62.068 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1,2-ETHANEDIOL BMRB 18724 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,2-ETHANEDIOL BMRB 18724 3 EDO 'Three letter code' 18724 3 stop_ 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 EDO $chem_comp_EDO 18724 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 EDO C1 18724 3 2 1 EDO C2 18724 3 3 1 EDO H11 18724 3 4 1 EDO H12 18724 3 5 1 EDO H21 18724 3 6 1 EDO H22 18724 3 7 1 EDO HO1 18724 3 8 1 EDO HO2 18724 3 9 1 EDO O1 18724 3 10 1 EDO O2 18724 3 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 18724 _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 $G-quadruplex_DNA . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18724 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 18724 _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 $G-quadruplex_DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18724 1 2 2 $entity_FUC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18724 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 18724 _Chem_comp.ID FUC _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-L-FUCOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code FUC _Chem_comp.PDB_code FUC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FUC _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O5' _Chem_comp.Formula_weight 164.156 _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 1AX0 _Chem_comp.Processing_site PDBJ _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 CC1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18724 FUC C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18724 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 18724 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 18724 FUC InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.03 18724 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 18724 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 18724 FUC 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 (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18724 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 18724 FUC 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 1 . 18724 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 18724 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 18724 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 18724 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 18724 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 18724 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 18724 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 18724 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 18724 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 18724 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 18724 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 18724 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 18724 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 18724 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 18724 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 18724 FUC H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 18724 FUC H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 18724 FUC H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 18724 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 18724 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 18724 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 18724 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 18724 FUC 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 C1 C2 no N 1 . 18724 FUC 2 . SING C1 O1 no N 2 . 18724 FUC 3 . SING C1 O5 no N 3 . 18724 FUC 4 . SING C1 H1 no N 4 . 18724 FUC 5 . SING C2 C3 no N 5 . 18724 FUC 6 . SING C2 O2 no N 6 . 18724 FUC 7 . SING C2 H2 no N 7 . 18724 FUC 8 . SING C3 C4 no N 8 . 18724 FUC 9 . SING C3 O3 no N 9 . 18724 FUC 10 . SING C3 H3 no N 10 . 18724 FUC 11 . SING C4 C5 no N 11 . 18724 FUC 12 . SING C4 O4 no N 12 . 18724 FUC 13 . SING C4 H4 no N 13 . 18724 FUC 14 . SING C5 C6 no N 14 . 18724 FUC 15 . SING C5 O5 no N 15 . 18724 FUC 16 . SING C5 H5 no N 16 . 18724 FUC 17 . SING C6 H61 no N 17 . 18724 FUC 18 . SING C6 H62 no N 18 . 18724 FUC 19 . SING C6 H63 no N 19 . 18724 FUC 20 . SING O1 HO1 no N 20 . 18724 FUC 21 . SING O2 HO2 no N 21 . 18724 FUC 22 . SING O3 HO3 no N 22 . 18724 FUC 23 . SING O4 HO4 no N 23 . 18724 FUC stop_ save_ save_chem_comp_EDO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EDO _Chem_comp.Entry_ID 18724 _Chem_comp.ID EDO _Chem_comp.Provenance PDB _Chem_comp.Name 1,2-ETHANEDIOL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code EDO _Chem_comp.PDB_code EDO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces EGL _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EDO _Chem_comp.Number_atoms_all 10 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 _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 'ETHYLENE GLYCOL' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H6 O2' _Chem_comp.Formula_weight 62.068 _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 1ATG _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 C(CO)O SMILES 'OpenEye OEToolkits' 1.5.0 18724 EDO C(CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18724 EDO InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 InChI InChI 1.03 18724 EDO LYCAIKOWRPUZTN-UHFFFAOYSA-N InChIKey InChI 1.03 18724 EDO OCCO SMILES ACDLabs 10.04 18724 EDO OCCO SMILES CACTVS 3.341 18724 EDO OCCO SMILES_CANONICAL CACTVS 3.341 18724 EDO 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 ethane-1,2-diol 'SYSTEMATIC NAME' ACDLabs 10.04 18724 EDO ethane-1,2-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18724 EDO 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 5.192 . 28.046 . 5.385 . -0.609 -0.282 0.710 1 . 18724 EDO O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 6.225 . 28.320 . 4.289 . 0.557 0.167 1.402 2 . 18724 EDO C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 3.745 . 28.449 . 5.058 . -0.609 0.282 -0.710 3 . 18724 EDO O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . 3.294 . 27.688 . 3.765 . 0.557 -0.167 -1.402 4 . 18724 EDO H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 5.228 . 26.971 . 5.681 . -0.609 -1.372 0.668 5 . 18724 EDO H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 5.513 . 28.526 . 6.338 . -1.499 0.060 1.238 6 . 18724 EDO HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 7.119 . 28.071 . 4.491 . 0.518 -0.210 2.291 7 . 18724 EDO H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 3.051 . 28.283 . 5.915 . -1.499 -0.060 -1.238 8 . 18724 EDO H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 3.618 . 29.553 . 4.969 . -0.609 1.371 -0.668 9 . 18724 EDO HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 2.399 . 27.937 . 3.562 . 0.518 0.210 -2.291 10 . 18724 EDO 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 C1 O1 no N 1 . 18724 EDO 2 . SING C1 C2 no N 2 . 18724 EDO 3 . SING C1 H11 no N 3 . 18724 EDO 4 . SING C1 H12 no N 4 . 18724 EDO 5 . SING O1 HO1 no N 5 . 18724 EDO 6 . SING C2 O2 no N 6 . 18724 EDO 7 . SING C2 H21 no N 7 . 18724 EDO 8 . SING C2 H22 no N 8 . 18724 EDO 9 . SING O2 HO2 no N 9 . 18724 EDO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18724 _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 G-quadruplex_DNA 'natural abundance' . . 1 $G-quadruplex_DNA . . 1 . . mM . . . . 18724 1 2 ALPHA-L-FUCOSE 'natural abundance' . . 2 $entity_FUC . . 1 . . mM . . . . 18724 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18724 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18724 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18724 _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' 10 10 mM 18724 1 pH 7 . pH 18724 1 pressure 1 . atm 18724 1 temperature 279.6 . K 18724 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18724 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18724 1 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18724 1 Goddard . . 18724 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18724 1 processing 18724 1 refinement 18724 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18724 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18724 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18724 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18724 1 2 spectrometer_2 Bruker Avance . 800 . . . 18724 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 18724 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using NOE data' 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 . . . . . . . . . . . . . . . . 18724 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18724 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18724 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18724 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 18724 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 18724 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 18724 _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' . . . 18724 1 3 '2D 1H-1H TOCSY' . . . 18724 1 4 '2D 1H-1H COSY' . . . 18724 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H1 H 1 12.07 0.000 . 1 . . . A 1 DG H1 . 18724 1 2 . 1 1 1 1 DG H1' H 1 6.05 0.000 . 1 . . . A 1 DG H1' . 18724 1 3 . 1 1 1 1 DG H2' H 1 3.48 0.000 . 1 . . . A 1 DG H2' . 18724 1 4 . 1 1 1 1 DG H2'' H 1 2.90 0.000 . 1 . . . A 1 DG H2'' . 18724 1 5 . 1 1 1 1 DG H3' H 1 0.00 0.000 . 9 . . . A 1 DG H3' . 18724 1 6 . 1 1 1 1 DG H4' H 1 4.29 0.000 . 1 . . . A 1 DG H4' . 18724 1 7 . 1 1 1 1 DG H5' H 1 0.00 0.000 . 9 . . . A 1 DG H5' . 18724 1 8 . 1 1 1 1 DG H5'' H 1 0.00 0.000 . 9 . . . A 1 DG H5'' . 18724 1 9 . 1 1 1 1 DG H8 H 1 7.37 0.000 . 1 . . . A 1 DG H8 . 18724 1 10 . 1 1 1 1 DG H21 H 1 0.00 0.000 . 9 . . . A 1 DG H21 . 18724 1 11 . 1 1 1 1 DG H22 H 1 0.00 0.000 . 9 . . . A 1 DG H22 . 18724 1 12 . 1 1 2 2 DG H1 H 1 12.11 0.000 . 1 . . . A 2 DG H1 . 18724 1 13 . 1 1 2 2 DG H1' H 1 6.06 0.000 . 1 . . . A 2 DG H1' . 18724 1 14 . 1 1 2 2 DG H2' H 1 3.07 0.000 . 1 . . . A 2 DG H2' . 18724 1 15 . 1 1 2 2 DG H2'' H 1 2.34 0.000 . 1 . . . A 2 DG H2'' . 18724 1 16 . 1 1 2 2 DG H3' H 1 5.15 0.000 . 1 . . . A 2 DG H3' . 18724 1 17 . 1 1 2 2 DG H4' H 1 4.43 0.000 . 1 . . . A 2 DG H4' . 18724 1 18 . 1 1 2 2 DG H5' H 1 4.28 0.000 . 2 . . . A 2 DG H5' . 18724 1 19 . 1 1 2 2 DG H5'' H 1 4.28 0.000 . 2 . . . A 2 DG H5'' . 18724 1 20 . 1 1 2 2 DG H8 H 1 8.29 0.000 . 1 . . . A 2 DG H8 . 18724 1 21 . 1 1 2 2 DG H21 H 1 8.00 0.000 . 9 . . . A 2 DG H21 . 18724 1 22 . 1 1 2 2 DG H22 H 1 9.00 0.000 . 9 . . . A 2 DG H22 . 18724 1 23 . 1 1 3 3 DT H1' H 1 6.20 0.000 . 1 . . . A 3 DT H1' . 18724 1 24 . 1 1 3 3 DT H2' H 1 2.27 0.000 . 1 . . . A 3 DT H2' . 18724 1 25 . 1 1 3 3 DT H2'' H 1 2.61 0.000 . 1 . . . A 3 DT H2'' . 18724 1 26 . 1 1 3 3 DT H3 H 1 11.33 0.000 . 1 . . . A 3 DT H3 . 18724 1 27 . 1 1 3 3 DT H3' H 1 4.93 0.000 . 1 . . . A 3 DT H3' . 18724 1 28 . 1 1 3 3 DT H4' H 1 4.28 0.000 . 1 . . . A 3 DT H4' . 18724 1 29 . 1 1 3 3 DT H5' H 1 4.23 0.000 . 2 . . . A 3 DT H5' . 18724 1 30 . 1 1 3 3 DT H5'' H 1 4.23 0.000 . 2 . . . A 3 DT H5'' . 18724 1 31 . 1 1 3 3 DT H6 H 1 7.92 0.000 . 1 . . . A 3 DT H6 . 18724 1 32 . 1 1 3 3 DT H71 H 1 1.99 0.000 . 1 . . . A 3 DT H71 . 18724 1 33 . 1 1 3 3 DT H72 H 1 1.99 0.000 . 1 . . . A 3 DT H72 . 18724 1 34 . 1 1 3 3 DT H73 H 1 1.99 0.000 . 1 . . . A 3 DT H73 . 18724 1 35 . 1 1 4 4 DT H1' H 1 6.06 0.000 . 1 . . . A 4 DT H1' . 18724 1 36 . 1 1 4 4 DT H2' H 1 2.03 0.000 . 1 . . . A 4 DT H2' . 18724 1 37 . 1 1 4 4 DT H2'' H 1 2.70 0.000 . 1 . . . A 4 DT H2'' . 18724 1 38 . 1 1 4 4 DT H3 H 1 11.39 0.000 . 1 . . . A 4 DT H3 . 18724 1 39 . 1 1 4 4 DT H3' H 1 4.90 0.000 . 1 . . . A 4 DT H3' . 18724 1 40 . 1 1 4 4 DT H4' H 1 4.29 0.000 . 1 . . . A 4 DT H4' . 18724 1 41 . 1 1 4 4 DT H5' H 1 3.93 0.000 . 2 . . . A 4 DT H5' . 18724 1 42 . 1 1 4 4 DT H5'' H 1 3.93 0.000 . 2 . . . A 4 DT H5'' . 18724 1 43 . 1 1 4 4 DT H6 H 1 7.14 0.000 . 1 . . . A 4 DT H6 . 18724 1 44 . 1 1 4 4 DT H71 H 1 1.01 0.000 . 1 . . . A 4 DT H71 . 18724 1 45 . 1 1 4 4 DT H72 H 1 1.01 0.000 . 1 . . . A 4 DT H72 . 18724 1 46 . 1 1 4 4 DT H73 H 1 1.01 0.000 . 1 . . . A 4 DT H73 . 18724 1 47 . 1 1 5 5 DG H1 H 1 12.20 0.000 . 1 . . . A 5 DG H1 . 18724 1 48 . 1 1 5 5 DG H1' H 1 6.05 0.000 . 1 . . . A 5 DG H1' . 18724 1 49 . 1 1 5 5 DG H2' H 1 3.36 0.000 . 1 . . . A 5 DG H2' . 18724 1 50 . 1 1 5 5 DG H2'' H 1 2.93 0.000 . 1 . . . A 5 DG H2'' . 18724 1 51 . 1 1 5 5 DG H3' H 1 4.88 0.000 . 1 . . . A 5 DG H3' . 18724 1 52 . 1 1 5 5 DG H4' H 1 4.41 0.000 . 1 . . . A 5 DG H4' . 18724 1 53 . 1 1 5 5 DG H5' H 1 4.30 0.000 . 2 . . . A 5 DG H5' . 18724 1 54 . 1 1 5 5 DG H5'' H 1 4.23 0.000 . 2 . . . A 5 DG H5'' . 18724 1 55 . 1 1 5 5 DG H8 H 1 7.44 0.000 . 1 . . . A 5 DG H8 . 18724 1 56 . 1 1 5 5 DG H21 H 1 0.00 0.000 . 9 . . . A 5 DG H21 . 18724 1 57 . 1 1 5 5 DG H22 H 1 0.00 0.000 . 9 . . . A 5 DG H22 . 18724 1 58 . 1 1 6 6 DG H1 H 1 12.11 0.000 . 1 . . . A 6 DG H1 . 18724 1 59 . 1 1 6 6 DG H1' H 1 5.89 0.000 . 1 . . . A 6 DG H1' . 18724 1 60 . 1 1 6 6 DG H2' H 1 2.74 0.000 . 1 . . . A 6 DG H2' . 18724 1 61 . 1 1 6 6 DG H2'' H 1 2.62 0.000 . 1 . . . A 6 DG H2'' . 18724 1 62 . 1 1 6 6 DG H3' H 1 5.11 0.000 . 1 . . . A 6 DG H3' . 18724 1 63 . 1 1 6 6 DG H4' H 1 4.41 0.000 . 1 . . . A 6 DG H4' . 18724 1 64 . 1 1 6 6 DG H5' H 1 4.29 0.000 . 2 . . . A 6 DG H5' . 18724 1 65 . 1 1 6 6 DG H5'' H 1 4.29 0.000 . 2 . . . A 6 DG H5'' . 18724 1 66 . 1 1 6 6 DG H8 H 1 7.61 0.000 . 1 . . . A 6 DG H8 . 18724 1 67 . 1 1 6 6 DG H21 H 1 0.00 0.000 . 9 . . . A 6 DG H21 . 18724 1 68 . 1 1 6 6 DG H22 H 1 0.00 0.000 . 9 . . . A 6 DG H22 . 18724 1 69 . 1 1 7 7 DT H1' H 1 6.54 0.000 . 1 . . . A 7 DT H1' . 18724 1 70 . 1 1 7 7 DT H2' H 1 2.53 0.000 . 1 . . . A 7 DT H2' . 18724 1 71 . 1 1 7 7 DT H2'' H 1 2.66 0.000 . 1 . . . A 7 DT H2'' . 18724 1 72 . 1 1 7 7 DT H3 H 1 11.31 0.000 . 1 . . . A 7 DT H3 . 18724 1 73 . 1 1 7 7 DT H3' H 1 4.86 0.000 . 1 . . . A 7 DT H3' . 18724 1 74 . 1 1 7 7 DT H4' H 1 4.47 0.000 . 1 . . . A 7 DT H4' . 18724 1 75 . 1 1 7 7 DT H5' H 1 4.33 0.000 . 2 . . . A 7 DT H5' . 18724 1 76 . 1 1 7 7 DT H5'' H 1 4.25 0.000 . 2 . . . A 7 DT H5'' . 18724 1 77 . 1 1 7 7 DT H6 H 1 8.00 0.000 . 1 . . . A 7 DT H6 . 18724 1 78 . 1 1 7 7 DT H71 H 1 1.99 0.000 . 1 . . . A 7 DT H71 . 18724 1 79 . 1 1 7 7 DT H72 H 1 1.99 0.000 . 1 . . . A 7 DT H72 . 18724 1 80 . 1 1 7 7 DT H73 H 1 1.99 0.000 . 1 . . . A 7 DT H73 . 18724 1 81 . 1 1 8 8 DG H1 H 1 0.00 0.000 . 9 . . . A 8 DG H1 . 18724 1 82 . 1 1 8 8 DG H1' H 1 5.84 0.000 . 1 . . . A 8 DG H1' . 18724 1 83 . 1 1 8 8 DG H2' H 1 2.09 0.000 . 1 . . . A 8 DG H2' . 18724 1 84 . 1 1 8 8 DG H2'' H 1 2.35 0.000 . 1 . . . A 8 DG H2'' . 18724 1 85 . 1 1 8 8 DG H3' H 1 4.79 0.000 . 1 . . . A 8 DG H3' . 18724 1 86 . 1 1 8 8 DG H4' H 1 4.01 0.000 . 1 . . . A 8 DG H4' . 18724 1 87 . 1 1 8 8 DG H5' H 1 4.14 0.000 . 2 . . . A 8 DG H5' . 18724 1 88 . 1 1 8 8 DG H5'' H 1 4.08 0.000 . 2 . . . A 8 DG H5'' . 18724 1 89 . 1 1 8 8 DG H8 H 1 7.61 0.000 . 1 . . . A 8 DG H8 . 18724 1 90 . 1 1 8 8 DG H21 H 1 0.00 0.000 . 9 . . . A 8 DG H21 . 18724 1 91 . 1 1 8 8 DG H22 H 1 0.00 0.000 . 9 . . . A 8 DG H22 . 18724 1 92 . 1 1 9 9 DT H1' H 1 5.83 0.000 . 1 . . . A 9 DT H1' . 18724 1 93 . 1 1 9 9 DT H2' H 1 1.97 0.000 . 1 . . . A 9 DT H2' . 18724 1 94 . 1 1 9 9 DT H2'' H 1 2.44 0.000 . 1 . . . A 9 DT H2'' . 18724 1 95 . 1 1 9 9 DT H3 H 1 10.32 0.000 . 1 . . . A 9 DT H3 . 18724 1 96 . 1 1 9 9 DT H3' H 1 4.64 0.000 . 1 . . . A 9 DT H3' . 18724 1 97 . 1 1 9 9 DT H4' H 1 3.90 0.000 . 1 . . . A 9 DT H4' . 18724 1 98 . 1 1 9 9 DT H5' H 1 3.56 0.000 . 2 . . . A 9 DT H5' . 18724 1 99 . 1 1 9 9 DT H5'' H 1 2.98 0.000 . 2 . . . A 9 DT H5'' . 18724 1 100 . 1 1 9 9 DT H6 H 1 7.29 0.000 . 1 . . . A 9 DT H6 . 18724 1 101 . 1 1 9 9 DT H71 H 1 1.89 0.000 . 1 . . . A 9 DT H71 . 18724 1 102 . 1 1 9 9 DT H72 H 1 1.89 0.000 . 1 . . . A 9 DT H72 . 18724 1 103 . 1 1 9 9 DT H73 H 1 1.89 0.000 . 1 . . . A 9 DT H73 . 18724 1 104 . 1 1 10 10 DG H1 H 1 11.94 0.000 . 1 . . . A 10 DG H1 . 18724 1 105 . 1 1 10 10 DG H1' H 1 6.07 0.000 . 1 . . . A 10 DG H1' . 18724 1 106 . 1 1 10 10 DG H2' H 1 3.71 0.000 . 1 . . . A 10 DG H2' . 18724 1 107 . 1 1 10 10 DG H2'' H 1 2.97 0.000 . 1 . . . A 10 DG H2'' . 18724 1 108 . 1 1 10 10 DG H3' H 1 0.00 0.000 . 9 . . . A 10 DG H3' . 18724 1 109 . 1 1 10 10 DG H4' H 1 0.00 0.000 . 9 . . . A 10 DG H4' . 18724 1 110 . 1 1 10 10 DG H5' H 1 0.00 0.000 . 9 . . . A 10 DG H5' . 18724 1 111 . 1 1 10 10 DG H5'' H 1 0.00 0.000 . 9 . . . A 10 DG H5'' . 18724 1 112 . 1 1 10 10 DG H8 H 1 7.45 0.000 . 1 . . . A 10 DG H8 . 18724 1 113 . 1 1 10 10 DG H21 H 1 0.00 0.000 . 9 . . . A 10 DG H21 . 18724 1 114 . 1 1 10 10 DG H22 H 1 0.00 0.000 . 9 . . . A 10 DG H22 . 18724 1 115 . 1 1 11 11 DG H1 H 1 12.05 0.000 . 1 . . . A 11 DG H1 . 18724 1 116 . 1 1 11 11 DG H1' H 1 6.02 0.000 . 1 . . . A 11 DG H1' . 18724 1 117 . 1 1 11 11 DG H2' H 1 2.97 0.000 . 1 . . . A 11 DG H2' . 18724 1 118 . 1 1 11 11 DG H2'' H 1 2.33 0.000 . 1 . . . A 11 DG H2'' . 18724 1 119 . 1 1 11 11 DG H3' H 1 5.15 0.000 . 1 . . . A 11 DG H3' . 18724 1 120 . 1 1 11 11 DG H4' H 1 4.40 0.000 . 1 . . . A 11 DG H4' . 18724 1 121 . 1 1 11 11 DG H5' H 1 4.32 0.000 . 2 . . . A 11 DG H5' . 18724 1 122 . 1 1 11 11 DG H5'' H 1 4.26 0.000 . 2 . . . A 11 DG H5'' . 18724 1 123 . 1 1 11 11 DG H8 H 1 8.22 0.000 . 1 . . . A 11 DG H8 . 18724 1 124 . 1 1 11 11 DG H21 H 1 0.00 0.000 . 9 . . . A 11 DG H21 . 18724 1 125 . 1 1 11 11 DG H22 H 1 0.00 0.000 . 9 . . . A 11 DG H22 . 18724 1 126 . 1 1 12 12 DT H1' H 1 6.19 0.000 . 1 . . . A 12 DT H1' . 18724 1 127 . 1 1 12 12 DT H2' H 1 2.24 0.000 . 1 . . . A 12 DT H2' . 18724 1 128 . 1 1 12 12 DT H2'' H 1 2.60 0.000 . 1 . . . A 12 DT H2'' . 18724 1 129 . 1 1 12 12 DT H3 H 1 11.33 0.000 . 1 . . . A 12 DT H3 . 18724 1 130 . 1 1 12 12 DT H3' H 1 4.93 0.000 . 1 . . . A 12 DT H3' . 18724 1 131 . 1 1 12 12 DT H4' H 1 4.28 0.000 . 1 . . . A 12 DT H4' . 18724 1 132 . 1 1 12 12 DT H5' H 1 4.23 0.000 . 2 . . . A 12 DT H5' . 18724 1 133 . 1 1 12 12 DT H5'' H 1 4.23 0.000 . 2 . . . A 12 DT H5'' . 18724 1 134 . 1 1 12 12 DT H6 H 1 7.92 0.000 . 1 . . . A 12 DT H6 . 18724 1 135 . 1 1 12 12 DT H71 H 1 2.00 0.000 . 1 . . . A 12 DT H71 . 18724 1 136 . 1 1 12 12 DT H72 H 1 2.00 0.000 . 1 . . . A 12 DT H72 . 18724 1 137 . 1 1 12 12 DT H73 H 1 2.00 0.000 . 1 . . . A 12 DT H73 . 18724 1 138 . 1 1 13 13 DT H1' H 1 6.12 0.000 . 1 . . . A 13 DT H1' . 18724 1 139 . 1 1 13 13 DT H2' H 1 2.09 0.000 . 1 . . . A 13 DT H2' . 18724 1 140 . 1 1 13 13 DT H2'' H 1 2.75 0.000 . 1 . . . A 13 DT H2'' . 18724 1 141 . 1 1 13 13 DT H3 H 1 11.33 0.000 . 1 . . . A 13 DT H3 . 18724 1 142 . 1 1 13 13 DT H3' H 1 4.91 0.000 . 1 . . . A 13 DT H3' . 18724 1 143 . 1 1 13 13 DT H4' H 1 4.29 0.000 . 1 . . . A 13 DT H4' . 18724 1 144 . 1 1 13 13 DT H5' H 1 3.93 0.000 . 2 . . . A 13 DT H5' . 18724 1 145 . 1 1 13 13 DT H5'' H 1 3.93 0.000 . 2 . . . A 13 DT H5'' . 18724 1 146 . 1 1 13 13 DT H6 H 1 7.25 0.000 . 1 . . . A 13 DT H6 . 18724 1 147 . 1 1 13 13 DT H71 H 1 0.97 0.000 . 1 . . . A 13 DT H71 . 18724 1 148 . 1 1 13 13 DT H72 H 1 0.97 0.000 . 1 . . . A 13 DT H72 . 18724 1 149 . 1 1 13 13 DT H73 H 1 0.97 0.000 . 1 . . . A 13 DT H73 . 18724 1 150 . 1 1 14 14 DG H1 H 1 12.17 0.000 . 1 . . . A 14 DG H1 . 18724 1 151 . 1 1 14 14 DG H1' H 1 6.10 0.000 . 1 . . . A 14 DG H1' . 18724 1 152 . 1 1 14 14 DG H2' H 1 3.52 0.000 . 1 . . . A 14 DG H2' . 18724 1 153 . 1 1 14 14 DG H2'' H 1 2.99 0.000 . 1 . . . A 14 DG H2'' . 18724 1 154 . 1 1 14 14 DG H3' H 1 4.93 0.000 . 1 . . . A 14 DG H3' . 18724 1 155 . 1 1 14 14 DG H4' H 1 4.44 0.000 . 1 . . . A 14 DG H4' . 18724 1 156 . 1 1 14 14 DG H5' H 1 4.28 0.000 . 2 . . . A 14 DG H5' . 18724 1 157 . 1 1 14 14 DG H5'' H 1 4.28 0.000 . 2 . . . A 14 DG H5'' . 18724 1 158 . 1 1 14 14 DG H8 H 1 7.48 0.000 . 1 . . . A 14 DG H8 . 18724 1 159 . 1 1 14 14 DG H21 H 1 0.00 0.000 . 9 . . . A 14 DG H21 . 18724 1 160 . 1 1 14 14 DG H22 H 1 0.00 0.000 . 9 . . . A 14 DG H22 . 18724 1 161 . 1 1 15 15 DG H1 H 1 12.46 0.000 . 1 . . . A 15 DG H1 . 18724 1 162 . 1 1 15 15 DG H1' H 1 6.17 0.000 . 1 . . . A 15 DG H1' . 18724 1 163 . 1 1 15 15 DG H2' H 1 2.69 0.000 . 1 . . . A 15 DG H2' . 18724 1 164 . 1 1 15 15 DG H2'' H 1 2.44 0.000 . 1 . . . A 15 DG H2'' . 18724 1 165 . 1 1 15 15 DG H3' H 1 4.80 0.000 . 1 . . . A 15 DG H3' . 18724 1 166 . 1 1 15 15 DG H4' H 1 4.25 0.000 . 1 . . . A 15 DG H4' . 18724 1 167 . 1 1 15 15 DG H5' H 1 4.18 0.000 . 2 . . . A 15 DG H5' . 18724 1 168 . 1 1 15 15 DG H5'' H 1 4.18 0.000 . 2 . . . A 15 DG H5'' . 18724 1 169 . 1 1 15 15 DG H8 H 1 8.08 0.000 . 1 . . . A 15 DG H8 . 18724 1 170 . 1 1 15 15 DG H21 H 1 0.00 0.000 . 9 . . . A 15 DG H21 . 18724 1 171 . 1 1 15 15 DG H22 H 1 0.00 0.000 . 9 . . . A 15 DG H22 . 18724 1 172 . 2 2 1 1 FUC H1 H 1 4.35 0.000 . 1 . . . A 101 FUC H1 . 18724 1 173 . 2 2 1 1 FUC H2 H 1 3.43 0.000 . 1 . . . A 101 FUC H2 . 18724 1 174 . 2 2 1 1 FUC H3 H 1 3.55 0.000 . 1 . . . A 101 FUC H3 . 18724 1 175 . 2 2 1 1 FUC H4 H 1 3.64 0.000 . 1 . . . A 101 FUC H4 . 18724 1 176 . 2 2 1 1 FUC H5 H 1 3.68 0.000 . 1 . . . A 101 FUC H5 . 18724 1 177 . 2 2 1 1 FUC H61 H 1 1.18 0.000 . 1 . . . A 101 FUC H61 . 18724 1 178 . 2 2 1 1 FUC H62 H 1 1.18 0.000 . 1 . . . A 101 FUC H62 . 18724 1 179 . 2 2 1 1 FUC H63 H 1 1.18 0.000 . 1 . . . A 101 FUC H63 . 18724 1 180 . 3 3 1 1 EDO H11 H 1 3.76 0.000 . 2 . . . A 102 EDO H11 . 18724 1 181 . 3 3 1 1 EDO H12 H 1 3.76 0.000 . 2 . . . A 102 EDO H12 . 18724 1 182 . 3 3 1 1 EDO H21 H 1 4.06 0.000 . 2 . . . A 102 EDO H21 . 18724 1 183 . 3 3 1 1 EDO H22 H 1 3.98 0.000 . 2 . . . A 102 EDO H22 . 18724 1 stop_ save_