data_52791 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52791 _Entry.Title ; t44 VEGF aptamer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-03 _Entry.Accession_date 2025-01-03 _Entry.Last_release_date 2025-01-03 _Entry.Original_release_date 2025-01-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Koh Takeuchi . . . 0000-0002-6227-4627 52791 2 Misaki Imai . . . . 52791 3 Ichio Shimada . . . 0000-0001-9864-3407 52791 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52791 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 52791 '19F chemical shifts' 9 52791 '1H chemical shifts' 137 52791 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 . . 2025-11-19 . original BMRB . 52791 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52792 't44 VEGF aptamer in VEGF HBD bound form' 52791 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52791 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40744710 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Two-step target recognition for the competitive inhibition activity of an anti-VEGF aptamer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full 'RNA (New York, N.Y.)' _Citation.Journal_volume 31 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-9001 _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 1368 _Citation.Page_last 1378 _Citation.Year 2025 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Koh Takeuchi K. . . . 52791 1 2 Takumi Ueda T. . . . 52791 1 3 Misaki Imai M. . . . 52791 1 4 Miwa Fujisaki M. . . . 52791 1 5 Masanari Tsujimura M. . . . 52791 1 6 Yuji Tokunaga Y. . . . 52791 1 7 Yutaka Kofuku Y. . . . 52791 1 8 Ichio Shimada I. . . . 52791 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52791 _Assembly.ID 1 _Assembly.Name 't44 VEGF aptamer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 't44 VEGF aptamer' 1 $entity_1 . . yes native no no . . . 52791 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52791 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXAAXXXXXXXXXXXXXXX XXXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Bases 1-3 and 6-28 are non-natural nucleotides. The linkage between bases 27 and 28 is a 3'-3' terminal linkage. UFT: 6,10,14,17,18,20,24 CFZ: 1,7,16,22,25,26 A39: 8,12,13,19,21,23 OMG: 2,3,9,11,15,27 THM:28 ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; CGGAAUCAGUGAAUGCUUAUACAUCCGT the 28 nt bases sequence of t44-27 VEGF aptamer. ; _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 . CFZ . 52791 1 2 . OMG . 52791 1 3 . OMG . 52791 1 4 . A . 52791 1 5 . A . 52791 1 6 . UFT . 52791 1 7 . CFZ . 52791 1 8 . A39 . 52791 1 9 . OMG . 52791 1 10 . UFT . 52791 1 11 . OMG . 52791 1 12 . A39 . 52791 1 13 . A39 . 52791 1 14 . UFT . 52791 1 15 . OMG . 52791 1 16 . CFZ . 52791 1 17 . UFT . 52791 1 18 . UFT . 52791 1 19 . A39 . 52791 1 20 . UFT . 52791 1 21 . A39 . 52791 1 22 . CFZ . 52791 1 23 . A39 . 52791 1 24 . UFT . 52791 1 25 . CFZ . 52791 1 26 . CFZ . 52791 1 27 . OMG . 52791 1 28 . HTM . 52791 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 . CFZ 1 1 52791 1 . OMG 2 2 52791 1 . OMG 3 3 52791 1 . A 4 4 52791 1 . A 5 5 52791 1 . UFT 6 6 52791 1 . CFZ 7 7 52791 1 . A39 8 8 52791 1 . OMG 9 9 52791 1 . UFT 10 10 52791 1 . OMG 11 11 52791 1 . A39 12 12 52791 1 . A39 13 13 52791 1 . UFT 14 14 52791 1 . OMG 15 15 52791 1 . CFZ 16 16 52791 1 . UFT 17 17 52791 1 . UFT 18 18 52791 1 . A39 19 19 52791 1 . UFT 20 20 52791 1 . A39 21 21 52791 1 . CFZ 22 22 52791 1 . A39 23 23 52791 1 . UFT 24 24 52791 1 . CFZ 25 25 52791 1 . CFZ 26 26 52791 1 . OMG 27 27 52791 1 . HTM 28 28 52791 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52791 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 52791 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52791 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52791 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CFZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CFZ _Chem_comp.Entry_ID 52791 _Chem_comp.ID CFZ _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code CFZ _Chem_comp.PDB_code CFZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CFZ _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 F N3 O7 P' _Chem_comp.Formula_weight 325.188 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3AGV _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 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.7.0 52791 CFZ C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 52791 CFZ ; InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 52791 CFZ KTAATIGPZHTGOP-XVFCMESISA-N InChIKey InChI 1.03 52791 CFZ NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F SMILES_CANONICAL CACTVS 3.370 52791 CFZ NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F SMILES CACTVS 3.370 52791 CFZ O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(F)C2O SMILES ACDLabs 12.01 52791 CFZ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 52791 CFZ '[(2R,3R,4R,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 52791 CFZ 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 N N . . . . 33.646 . 15.023 . 24.064 . 4.176 1.031 0.067 1 . 52791 CFZ N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 33.918 . 9.728 . 23.714 . -2.467 0.031 0.464 2 . 52791 CFZ C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 33.873 . 8.458 . 23.133 . -2.544 0.708 -0.696 3 . 52791 CFZ O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 34.456 . 7.519 . 23.695 . -1.667 0.569 -1.532 4 . 52791 CFZ N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 33.199 . 8.285 . 21.974 . -3.563 1.528 -0.946 5 . 52791 CFZ C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 32.595 . 9.322 . 21.393 . -4.530 1.699 -0.054 6 . 52791 CFZ N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 31.932 . 9.101 . 20.256 . -5.578 2.548 -0.324 7 . 52791 CFZ C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 32.641 . 10.632 . 21.953 . -4.478 1.004 1.171 8 . 52791 CFZ C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 33.308 . 10.788 . 23.104 . -3.439 0.169 1.408 9 . 52791 CFZ C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 34.623 . 9.896 . 24.995 . -1.334 -0.865 0.710 10 . 52791 CFZ O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 34.400 . 16.152 . 24.668 . 4.620 2.004 1.270 11 . 52791 CFZ C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 36.139 . 9.933 . 24.848 . -1.311 -2.003 -0.334 12 . 52791 CFZ F2' F2' F2' F2' . F . . N 0 . . . 1 N N . . . . 36.798 . 9.427 . 25.992 . -1.886 -3.164 0.194 13 . 52791 CFZ O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 33.272 . 15.065 . 22.626 . 3.925 1.834 -1.150 14 . 52791 CFZ C3' C3' C3' C3' . C . . R 0 . . . 1 N N . . . . 36.390 . 11.427 . 24.671 . 0.192 -2.224 -0.616 15 . 52791 CFZ O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 37.746 . 11.809 . 24.905 . 0.579 -3.553 -0.259 16 . 52791 CFZ O3P O3P O3P O3P . O . . N 0 . . . 1 N Y . . . . 32.311 . 14.855 . 24.934 . 5.349 -0.033 -0.224 17 . 52791 CFZ C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 35.439 . 11.985 . 25.716 . 0.900 -1.193 0.291 18 . 52791 CFZ O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 34.254 . 11.152 . 25.557 . -0.086 -0.162 0.517 19 . 52791 CFZ C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 35.045 . 13.434 . 25.589 . 2.126 -0.614 -0.417 20 . 52791 CFZ O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 34.447 . 13.674 . 24.328 . 2.831 0.248 0.479 21 . 52791 CFZ HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 N N . . . . 31.900 . 8.180 . 19.867 . -5.612 3.025 -1.168 22 . 52791 CFZ HN4A HN4A HN4A HN4A . H . . N 0 . . . 0 N N . . . . 31.467 . 9.856 . 19.793 . -6.284 2.671 0.330 23 . 52791 CFZ H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 32.157 . 11.467 . 21.468 . -5.258 1.132 1.908 24 . 52791 CFZ H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 33.365 . 11.767 . 23.557 . -3.377 -0.375 2.339 25 . 52791 CFZ H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 34.343 . 9.034 . 25.618 . -1.387 -1.274 1.719 26 . 52791 CFZ HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 N N . . . . 34.563 . 16.814 . 24.007 . 5.425 2.509 1.091 27 . 52791 CFZ H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 36.519 . 9.310 . 24.025 . -1.831 -1.699 -1.242 28 . 52791 CFZ H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 36.222 . 11.792 . 23.647 . 0.417 -2.030 -1.665 29 . 52791 CFZ HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 37.838 . 12.746 . 24.780 . 0.119 -4.243 -0.757 30 . 52791 CFZ HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 N Y . . . . 31.558 . 14.817 . 24.356 . 5.566 -0.595 0.533 31 . 52791 CFZ H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 35.938 . 11.960 . 26.696 . 1.190 -1.654 1.235 32 . 52791 CFZ H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . 34.326 . 13.684 . 26.383 . 2.782 -1.426 -0.731 33 . 52791 CFZ H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 N N . . . . 35.942 . 14.062 . 25.689 . 1.807 -0.046 -1.291 34 . 52791 CFZ 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 O2P P N N 1 . 52791 CFZ 2 . SING P O5' N N 2 . 52791 CFZ 3 . SING P O1P N N 3 . 52791 CFZ 4 . SING P O3P N N 4 . 52791 CFZ 5 . SING C6 N1 N N 5 . 52791 CFZ 6 . SING C2 N1 N N 6 . 52791 CFZ 7 . SING N1 C1' N N 7 . 52791 CFZ 8 . SING N3 C2 N N 8 . 52791 CFZ 9 . DOUB C2 O2 N N 9 . 52791 CFZ 10 . DOUB C4 N3 N N 10 . 52791 CFZ 11 . SING N4 C4 N N 11 . 52791 CFZ 12 . SING C4 C5 N N 12 . 52791 CFZ 13 . SING N4 HN4 N N 13 . 52791 CFZ 14 . SING N4 HN4A N N 14 . 52791 CFZ 15 . DOUB C5 C6 N N 15 . 52791 CFZ 16 . SING C5 H5 N N 16 . 52791 CFZ 17 . SING C6 H6 N N 17 . 52791 CFZ 18 . SING C2' C1' N N 18 . 52791 CFZ 19 . SING C1' O4' N N 19 . 52791 CFZ 20 . SING C1' H1' N N 20 . 52791 CFZ 21 . SING O1P HO1P N N 21 . 52791 CFZ 22 . SING C3' C2' N N 22 . 52791 CFZ 23 . SING C2' F2' N N 23 . 52791 CFZ 24 . SING C2' H2' N N 24 . 52791 CFZ 25 . SING C3' O3' N N 25 . 52791 CFZ 26 . SING C3' C4' N N 26 . 52791 CFZ 27 . SING C3' H3' N N 27 . 52791 CFZ 28 . SING O3' HO3' N N 28 . 52791 CFZ 29 . SING O3P HO3P N N 29 . 52791 CFZ 30 . SING O4' C4' N N 30 . 52791 CFZ 31 . SING C5' C4' N N 31 . 52791 CFZ 32 . SING C4' H4' N N 32 . 52791 CFZ 33 . SING O5' C5' N N 33 . 52791 CFZ 34 . SING C5' H5' N N 34 . 52791 CFZ 35 . SING C5' H5'A N N 35 . 52791 CFZ stop_ save_ save_chem_comp_OMG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMG _Chem_comp.Entry_ID 52791 _Chem_comp.ID OMG _Chem_comp.Provenance PDB _Chem_comp.Name O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code OMG _Chem_comp.PDB_code OMG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code OMG _Chem_comp.Number_atoms_all 41 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H16 N5 O8 P' _Chem_comp.Formula_weight 377.247 _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 1EVV _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 COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 52791 OMG CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52791 OMG CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N SMILES_CANONICAL CACTVS 3.341 52791 OMG CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N SMILES CACTVS 3.341 52791 OMG ; InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 52791 OMG O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O SMILES ACDLabs 10.04 52791 OMG YPMKZCOIEXUDSS-KQYNXXCUSA-N InChIKey InChI 1.03 52791 OMG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-O-methylguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 52791 OMG '[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52791 OMG 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 N N . . . . 45.929 . -11.724 . -9.936 . -0.979 -0.095 5.018 1 . 52791 OMG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 47.281 . -11.168 . -10.229 . -1.507 1.252 4.711 2 . 52791 OMG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 45.451 . -12.911 . -10.688 . -2.139 -0.985 5.693 3 . 52791 OMG OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 45.909 . -12.056 . -8.362 . 0.259 0.032 6.038 4 . 52791 OMG O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 44.838 . -10.567 . -10.081 . -0.484 -0.801 3.658 5 . 52791 OMG C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 44.341 . -10.172 . -11.354 . 0.539 0.031 3.110 6 . 52791 OMG C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 42.919 . -10.642 . -11.518 . 1.055 -0.585 1.808 7 . 52791 OMG O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 42.948 . -12.084 . -11.586 . -0.007 -0.656 0.842 8 . 52791 OMG C3' C3' C3' C3* . C . . R 0 . . . 1 N N . . . . 42.003 . -10.350 . -10.339 . 2.160 0.305 1.208 9 . 52791 OMG O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 41.414 . -9.045 . -10.427 . 3.388 -0.417 1.105 10 . 52791 OMG C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 40.956 . -11.462 . -10.434 . 1.629 0.674 -0.197 11 . 52791 OMG O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 39.789 . -11.150 . -11.234 . 2.678 0.628 -1.167 12 . 52791 OMG CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 N N . . . . 38.628 . -12.015 . -11.167 . 3.193 1.956 -1.281 13 . 52791 OMG C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 41.739 . -12.604 . -11.079 . 0.588 -0.444 -0.455 14 . 52791 OMG N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 42.060 . -13.707 . -10.184 . -0.422 -0.001 -1.420 15 . 52791 OMG C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 43.300 . -14.265 . -9.969 . -1.557 0.700 -1.135 16 . 52791 OMG N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 43.276 . -15.280 . -9.148 . -2.223 0.924 -2.230 17 . 52791 OMG C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 41.939 . -15.396 . -8.787 . -1.559 0.380 -3.278 18 . 52791 OMG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 41.291 . -16.337 . -7.928 . -1.802 0.313 -4.670 19 . 52791 OMG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 41.795 . -17.285 . -7.284 . -2.799 0.820 -5.156 20 . 52791 OMG N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 39.914 . -16.094 . -7.854 . -0.902 -0.327 -5.449 21 . 52791 OMG C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 39.243 . -15.078 . -8.517 . 0.208 -0.890 -4.895 22 . 52791 OMG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 37.913 . -15.004 . -8.308 . 1.105 -1.535 -5.710 23 . 52791 OMG N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 39.836 . -14.202 . -9.322 . 0.445 -0.834 -3.604 24 . 52791 OMG C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 41.174 . -14.420 . -9.409 . -0.397 -0.213 -2.772 25 . 52791 OMG HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 44.589 . -13.265 . -10.501 . -2.406 -0.528 6.502 26 . 52791 OMG HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 45.047 . -12.410 . -8.175 . 0.573 -0.866 6.211 27 . 52791 OMG H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 44.440 . -9.073 . -11.519 . 1.359 0.115 3.822 28 . 52791 OMG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 44.995 . -10.521 . -12.185 . 0.131 1.021 2.906 29 . 52791 OMG H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 42.530 . -10.110 . -12.417 . 1.448 -1.583 2.001 30 . 52791 OMG H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 42.539 . -10.340 . -9.361 . 2.296 1.203 1.812 31 . 52791 OMG HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 40.842 . -8.862 . -9.690 . 3.670 -0.619 2.008 32 . 52791 OMG H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 40.524 . -11.676 . -9.428 . 1.152 1.655 -0.188 33 . 52791 OMG HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 N N . . . . 37.729 . -11.774 . -11.782 . 4.000 1.971 -2.014 34 . 52791 OMG HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 N N . . . . 38.947 . -13.058 . -11.394 . 2.397 2.628 -1.604 35 . 52791 OMG HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 N N . . . . 38.314 . -12.108 . -10.101 . 3.574 2.283 -0.314 36 . 52791 OMG H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 41.077 . -13.024 . -11.872 . 1.079 -1.351 -0.805 37 . 52791 OMG H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 44.245 . -13.923 . -10.422 . -1.856 1.023 -0.149 38 . 52791 OMG HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 39.351 . -16.709 . -7.266 . -1.047 -0.387 -6.406 39 . 52791 OMG HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 37.419 . -14.256 . -8.795 . 1.900 -1.941 -5.331 40 . 52791 OMG HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 37.724 . -14.945 . -7.307 . 0.943 -1.585 -6.665 41 . 52791 OMG 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 N N 1 . 52791 OMG 2 . SING P OP2 N N 2 . 52791 OMG 3 . SING P OP3 N N 3 . 52791 OMG 4 . SING P O5' N N 4 . 52791 OMG 5 . SING OP2 HOP2 N N 5 . 52791 OMG 6 . SING OP3 HOP3 N N 6 . 52791 OMG 7 . SING O5' C5' N N 7 . 52791 OMG 8 . SING C5' C4' N N 8 . 52791 OMG 9 . SING C5' H5' N N 9 . 52791 OMG 10 . SING C5' H5'' N N 10 . 52791 OMG 11 . SING C4' O4' N N 11 . 52791 OMG 12 . SING C4' C3' N N 12 . 52791 OMG 13 . SING C4' H4' N N 13 . 52791 OMG 14 . SING O4' C1' N N 14 . 52791 OMG 15 . SING C3' O3' N N 15 . 52791 OMG 16 . SING C3' C2' N N 16 . 52791 OMG 17 . SING C3' H3' N N 17 . 52791 OMG 18 . SING O3' HO3' N N 18 . 52791 OMG 19 . SING C2' O2' N N 19 . 52791 OMG 20 . SING C2' C1' N N 20 . 52791 OMG 21 . SING C2' H2' N N 21 . 52791 OMG 22 . SING O2' CM2 N N 22 . 52791 OMG 23 . SING CM2 HM21 N N 23 . 52791 OMG 24 . SING CM2 HM22 N N 24 . 52791 OMG 25 . SING CM2 HM23 N N 25 . 52791 OMG 26 . SING C1' N9 N N 26 . 52791 OMG 27 . SING C1' H1' N N 27 . 52791 OMG 28 . SING N9 C8 Y N 28 . 52791 OMG 29 . SING N9 C4 Y N 29 . 52791 OMG 30 . DOUB C8 N7 Y N 30 . 52791 OMG 31 . SING C8 H8 N N 31 . 52791 OMG 32 . SING N7 C5 Y N 32 . 52791 OMG 33 . SING C5 C6 N N 33 . 52791 OMG 34 . DOUB C5 C4 Y N 34 . 52791 OMG 35 . DOUB C6 O6 N N 35 . 52791 OMG 36 . SING C6 N1 N N 36 . 52791 OMG 37 . SING N1 C2 N N 37 . 52791 OMG 38 . SING N1 HN1 N N 38 . 52791 OMG 39 . SING C2 N2 N N 39 . 52791 OMG 40 . DOUB C2 N3 N N 40 . 52791 OMG 41 . SING N2 HN21 N N 41 . 52791 OMG 42 . SING N2 HN22 N N 42 . 52791 OMG 43 . SING N3 C4 N N 43 . 52791 OMG stop_ save_ save_chem_comp_THM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THM _Chem_comp.Entry_ID 52791 _Chem_comp.ID THM _Chem_comp.Provenance PDB _Chem_comp.Name THYMIDINE _Chem_comp.Type 'DNA OH 5 PRIME TERMINUS' _Chem_comp.BMRB_code THM _Chem_comp.PDB_code THM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code THM _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 _Chem_comp.Mon_nstd_flag no _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 "DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE" _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N2 O5' _Chem_comp.Formula_weight 242.229 _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 1KIM _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 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 52791 THM CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52791 THM CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 52791 THM CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O SMILES CACTVS 3.341 52791 THM IQFYYKKMVGJFEH-XLPZGREQSA-N InChIKey InChI 1.03 52791 THM InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 InChI InChI 1.03 52791 THM O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO SMILES ACDLabs 10.04 52791 THM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52791 THM thymidine 'SYSTEMATIC NAME' ACDLabs 10.04 52791 THM 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 O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 17.080 . 94.434 . 44.011 . 2.274 -0.724 -3.790 1 . 52791 THM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 16.780 . 95.210 . 45.165 . 1.208 0.202 -3.574 2 . 52791 THM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 17.626 . 96.447 . 45.302 . 0.116 -0.463 -2.735 3 . 52791 THM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 18.982 . 96.128 . 45.630 . 0.600 -0.760 -1.406 4 . 52791 THM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 17.760 . 97.332 . 44.178 . -1.055 0.519 -2.484 5 . 52791 THM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 18.323 . 98.514 . 44.657 . -1.993 0.481 -3.562 6 . 52791 THM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 18.903 . 96.738 . 43.506 . -1.681 -0.046 -1.186 7 . 52791 THM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 19.875 . 96.449 . 44.597 . -0.554 -0.889 -0.560 8 . 52791 THM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 20.731 . 95.216 . 44.411 . -0.246 -0.391 0.782 9 . 52791 THM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 22.075 . 95.429 . 44.582 . 0.165 0.879 0.943 10 . 52791 THM O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 22.533 . 96.539 . 44.822 . 0.278 1.600 -0.029 11 . 52791 THM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 22.877 . 94.370 . 44.420 . 0.454 1.363 2.165 12 . 52791 THM C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 22.432 . 93.082 . 44.088 . 0.329 0.578 3.254 13 . 52791 THM O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 23.259 . 92.155 . 43.945 . 0.590 1.015 4.360 14 . 52791 THM C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 20.989 . 92.899 . 43.924 . -0.098 -0.762 3.099 15 . 52791 THM C5M C5M C5M C5M . C . . N 0 . . . 1 N N . . . . 20.433 . 91.458 . 43.577 . -0.241 -1.662 4.299 16 . 52791 THM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 20.205 . 93.954 . 44.081 . -0.382 -1.222 1.861 17 . 52791 THM HO5' HO5' HO5' *HO5 . H . . N 0 . . . 0 N N . . . . 16.545 . 93.653 . 43.924 . 2.939 -0.266 -4.322 18 . 52791 THM H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 15.696 . 95.470 . 45.192 . 0.792 0.508 -4.534 19 . 52791 THM H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 16.845 . 94.585 . 46.086 . 1.588 1.077 -3.047 20 . 52791 THM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 17.039 . 96.972 . 46.091 . -0.241 -1.370 -3.222 21 . 52791 THM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 16.814 . 97.484 . 43.606 . -0.686 1.532 -2.328 22 . 52791 THM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 18.411 . 99.099 . 43.913 . -2.738 1.040 -3.303 23 . 52791 THM H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 N N . . . . 18.649 . 95.852 . 42.877 . -2.542 -0.673 -1.420 24 . 52791 THM H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 N N . . . . 19.319 . 97.362 . 42.681 . -1.969 0.764 -0.517 25 . 52791 THM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 20.593 . 97.293 . 44.715 . -0.859 -1.934 -0.506 26 . 52791 THM HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 23.871 . 94.552 . 44.555 . 0.750 2.281 2.263 27 . 52791 THM HM51 HM51 HM51 1HM5 . H . . N 0 . . . 0 N N . . . . 19.333 . 91.318 . 43.452 . 0.031 -1.112 5.200 28 . 52791 THM HM52 HM52 HM52 2HM5 . H . . N 0 . . . 0 N N . . . . 20.948 . 91.085 . 42.661 . -1.275 -1.999 4.378 29 . 52791 THM HM53 HM53 HM53 3HM5 . H . . N 0 . . . 0 N N . . . . 20.801 . 90.736 . 44.343 . 0.414 -2.525 4.186 30 . 52791 THM H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 19.124 . 93.783 . 43.938 . -0.713 -2.240 1.723 31 . 52791 THM 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 O5' C5' N N 1 . 52791 THM 2 . SING O5' HO5' N N 2 . 52791 THM 3 . SING C5' C4' N N 3 . 52791 THM 4 . SING C5' H5'1 N N 4 . 52791 THM 5 . SING C5' H5'2 N N 5 . 52791 THM 6 . SING C4' O4' N N 6 . 52791 THM 7 . SING C4' C3' N N 7 . 52791 THM 8 . SING C4' H4' N N 8 . 52791 THM 9 . SING O4' C1' N N 9 . 52791 THM 10 . SING C3' O3' N N 10 . 52791 THM 11 . SING C3' C2' N N 11 . 52791 THM 12 . SING C3' H3' N N 12 . 52791 THM 13 . SING O3' HO3' N N 13 . 52791 THM 14 . SING C2' C1' N N 14 . 52791 THM 15 . SING C2' H2'1 N N 15 . 52791 THM 16 . SING C2' H2'2 N N 16 . 52791 THM 17 . SING C1' N1 N N 17 . 52791 THM 18 . SING C1' H1' N N 18 . 52791 THM 19 . SING N1 C2 N N 19 . 52791 THM 20 . SING N1 C6 N N 20 . 52791 THM 21 . DOUB C2 O2 N N 21 . 52791 THM 22 . SING C2 N3 N N 22 . 52791 THM 23 . SING N3 C4 N N 23 . 52791 THM 24 . SING N3 HN3 N N 24 . 52791 THM 25 . DOUB C4 O4 N N 25 . 52791 THM 26 . SING C4 C5 N N 26 . 52791 THM 27 . SING C5 C5M N N 27 . 52791 THM 28 . DOUB C5 C6 N N 28 . 52791 THM 29 . SING C5M HM51 N N 29 . 52791 THM 30 . SING C5M HM52 N N 30 . 52791 THM 31 . SING C5M HM53 N N 31 . 52791 THM 32 . SING C6 H6 N N 32 . 52791 THM stop_ save_ save_chem_comp_UFT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UFT _Chem_comp.Entry_ID 52791 _Chem_comp.ID UFT _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code UFT _Chem_comp.PDB_code UFT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code UFT _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H12 F N2 O8 P' _Chem_comp.Formula_weight 326.172 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3DD2 _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 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.5.0 52791 UFT C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52791 UFT ; InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 52791 UFT O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)C2O SMILES ACDLabs 10.04 52791 UFT O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 52791 UFT O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 52791 UFT RTGGYPQTXNSBPD-XVFCMESISA-N InChIKey InChI 1.03 52791 UFT stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 52791 UFT '[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52791 UFT stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 N Y . . . . 1.791 . -48.091 . -34.440 . 4.622 -2.050 -1.261 1 . 52791 UFT P P P P . P . . N 0 . . . 1 N N . . . . 0.500 . -47.894 . -33.504 . 4.266 -1.014 -0.082 2 . 52791 UFT OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 N N . . . . -0.580 . -48.564 . -34.236 . 4.116 -1.750 1.194 3 . 52791 UFT OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 N N . . . . 0.338 . -46.469 . -33.109 . 5.450 0.068 0.058 4 . 52791 UFT O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 0.864 . -48.742 . -32.203 . 2.888 -0.258 -0.430 5 . 52791 UFT N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 0.588 . -52.195 . -30.324 . -2.364 -0.139 -0.132 6 . 52791 UFT C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -0.041 . -51.722 . -31.465 . -2.320 -0.860 1.031 7 . 52791 UFT C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 0.589 . -53.561 . -30.030 . -3.401 -0.269 -0.979 8 . 52791 UFT O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 1.144 . -54.037 . -29.042 . -3.422 0.385 -2.004 9 . 52791 UFT N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -0.082 . -54.350 . -30.938 . -4.415 -1.112 -0.709 10 . 52791 UFT C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -0.739 . -53.936 . -32.087 . -4.406 -1.843 0.424 11 . 52791 UFT O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -1.351 . -54.767 . -32.772 . -5.323 -2.606 0.670 12 . 52791 UFT C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -0.683 . -52.522 . -32.330 . -3.326 -1.709 1.330 13 . 52791 UFT F2' F2' F2' F2' . F . . N 0 . . . 1 N N . . . . 3.357 . -51.041 . -28.359 . -1.867 3.074 0.073 14 . 52791 UFT C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 2.793 . -51.276 . -29.586 . -1.226 1.937 0.577 15 . 52791 UFT C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 1.425 . -48.104 . -31.048 . 2.249 0.650 0.470 16 . 52791 UFT C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 1.920 . -49.126 . -30.059 . 0.967 1.186 -0.170 17 . 52791 UFT O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 0.815 . -49.957 . -29.612 . 0.001 0.124 -0.328 18 . 52791 UFT C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 1.276 . -51.283 . -29.388 . -1.276 0.787 -0.453 19 . 52791 UFT C3' C3' C3' C3' . C . . R 0 . . . 1 N N . . . . 2.971 . -50.109 . -30.558 . 0.283 2.206 0.767 20 . 52791 UFT O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 4.251 . -49.482 . -30.526 . 0.607 3.542 0.376 21 . 52791 UFT HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N Y . . . . 1.520 . -48.130 . -35.350 . 5.442 -2.543 -1.118 22 . 52791 UFT HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 0.303 . -46.404 . -32.162 . 5.605 0.588 -0.742 23 . 52791 UFT H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -0.013 . -50.661 . -31.667 . -1.484 -0.750 1.706 24 . 52791 UFT H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -1.156 . -52.104 . -33.206 . -3.304 -2.284 2.243 25 . 52791 UFT H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 3.253 . -52.198 . -29.972 . -1.683 1.628 1.517 26 . 52791 UFT H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . 2.268 . -47.471 . -31.362 . 2.002 0.130 1.396 27 . 52791 UFT H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 N N . . . . 0.645 . -47.496 . -30.567 . 2.922 1.480 0.688 28 . 52791 UFT H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 2.381 . -48.504 . -29.278 . 1.189 1.644 -1.134 29 . 52791 UFT H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 1.053 . -51.636 . -28.370 . -1.402 1.185 -1.460 30 . 52791 UFT H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 2.874 . -50.449 . -31.600 . 0.575 2.029 1.802 31 . 52791 UFT HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 4.558 . -49.343 . -31.414 . 0.157 4.223 0.894 32 . 52791 UFT HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . -0.097 . -55.332 . -30.747 . -5.155 -1.193 -1.331 33 . 52791 UFT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OP3 P N N 1 . 52791 UFT 2 . DOUB OP1 P N N 2 . 52791 UFT 3 . SING P OP2 N N 3 . 52791 UFT 4 . SING P O5' N N 4 . 52791 UFT 5 . SING OP3 HOP3 N N 5 . 52791 UFT 6 . SING OP2 HOP2 N N 6 . 52791 UFT 7 . SING O5' C5' N N 7 . 52791 UFT 8 . SING C6 N1 N N 8 . 52791 UFT 9 . SING N1 C2 N N 9 . 52791 UFT 10 . SING N1 C1' N N 10 . 52791 UFT 11 . DOUB C5 C6 N N 11 . 52791 UFT 12 . SING C6 H6 N N 12 . 52791 UFT 13 . SING N3 C2 N N 13 . 52791 UFT 14 . DOUB C2 O2 N N 14 . 52791 UFT 15 . SING C4 N3 N N 15 . 52791 UFT 16 . DOUB O4 C4 N N 16 . 52791 UFT 17 . SING C5 C4 N N 17 . 52791 UFT 18 . SING C5 H5 N N 18 . 52791 UFT 19 . SING C2' F2' N N 19 . 52791 UFT 20 . SING C3' C2' N N 20 . 52791 UFT 21 . SING C2' C1' N N 21 . 52791 UFT 22 . SING C2' H2' N N 22 . 52791 UFT 23 . SING C5' C4' N N 23 . 52791 UFT 24 . SING C5' H5' N N 24 . 52791 UFT 25 . SING C5' H5'A N N 25 . 52791 UFT 26 . SING C3' C4' N N 26 . 52791 UFT 27 . SING C4' O4' N N 27 . 52791 UFT 28 . SING C4' H4' N N 28 . 52791 UFT 29 . SING O4' C1' N N 29 . 52791 UFT 30 . SING C1' H1' N N 30 . 52791 UFT 31 . SING C3' O3' N N 31 . 52791 UFT 32 . SING C3' H3' N N 32 . 52791 UFT 33 . SING O3' HO3' N N 33 . 52791 UFT 34 . SING N3 HN3 N N 34 . 52791 UFT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52791 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 't44 VEGF aptamer' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 52791 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 52791 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 52791 1 4 TrisHCl 'natural abundance' . . . . . . 10 . . mM . . . . 52791 1 5 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 52791 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 52791 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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' 50 . mM 52791 1 pH 7.6 . pH 52791 1 pressure 1 . atm 52791 1 temperature 298 . K 52791 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52791 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52791 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52791 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52791 2 processing . 52791 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52791 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spec_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52791 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52791 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52791 1 3 '2D 1H-19F HOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52791 1 4 '2D 19F-1H HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52791 1 5 '2D 1H-19F HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52791 1 6 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52791 1 7 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52791 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52791 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DDS-298K _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 52791 1 F 19 DSS fluorine . . . . ppm 0.00 internal indirect 0.940867196 . . . . . 52791 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52791 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52791 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name t44-27-aptamer_CS _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.023 _Assigned_chem_shift_list.Chem_shift_13C_err 0.20 _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 0.05 _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' . . . 52791 1 2 '2D 1H-1H TOCSY' . . . 52791 1 3 '2D 1H-19F HOESY' . . . 52791 1 4 '2D 19F-1H HSQC' . . . 52791 1 5 '2D 1H-19F HSQC' . . . 52791 1 6 '2D DQF-COSY' . . . 52791 1 7 '2D 1H-13C HSQC' . . . 52791 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52791 1 2 $software_2 . . 52791 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 CFZ H1' H 1 5.7255 0.023 . 1 . . . . . 1 CFZ H1' . 52791 1 2 . 1 . 1 1 1 CFZ H2' H 1 5.4205 0.023 . 1 . . . . . 1 CFZ H2' . 52791 1 3 . 1 . 1 1 1 CFZ H3' H 1 4.5375 0.023 . 1 . . . . . 1 CFZ H3' . 52791 1 4 . 1 . 1 1 1 CFZ H4' H 1 4.322 0.023 . 1 . . . . . 1 CFZ H4' . 52791 1 5 . 1 . 1 1 1 CFZ H5 H 1 5.9 0.023 . 1 . . . . . 1 CFZ H5 . 52791 1 6 . 1 . 1 1 1 CFZ H5' H 1 3.869 0.023 . 2 . . . . . 1 CFZ H5' . 52791 1 7 . 1 . 1 1 1 CFZ H5'A H 1 4.027 0.023 . 2 . . . . . 1 CFZ H5'A . 52791 1 8 . 1 . 1 1 1 CFZ H6 H 1 7.969 0.023 . 1 . . . . . 1 CFZ H6 . 52791 1 9 . 1 . 1 1 1 CFZ C2' C 13 91.76 0.20 . 1 . . . . . 1 CFZ C2' . 52791 1 10 . 1 . 1 1 1 CFZ C5 C 13 96.18 0.20 . 1 . . . . . 1 CFZ C5 . 52791 1 11 . 1 . 1 1 1 CFZ C5' C 13 58.69 0.20 . 1 . . . . . 1 CFZ C5' . 52791 1 12 . 1 . 1 1 1 CFZ F2' F 19 -201.6 0.05 . 1 . . . . . 1 CFZ F2' . 52791 1 13 . 1 . 1 2 2 OMG H1' H 1 5.895 0.023 . 1 . . . . . 2 OMG H1' . 52791 1 14 . 1 . 1 2 2 OMG H3' H 1 4.626 0.023 . 1 . . . . . 2 OMG H3' . 52791 1 15 . 1 . 1 2 2 OMG H4' H 1 4.449 0.023 . 1 . . . . . 2 OMG H4' . 52791 1 16 . 1 . 1 2 2 OMG H8 H 1 7.658 0.023 . 1 . . . . . 2 OMG H8 . 52791 1 17 . 1 . 1 2 2 OMG HM21 H 1 3.769 0.023 . 1 . . . . . 2 OMG HM21 . 52791 1 18 . 1 . 1 2 2 OMG HM22 H 1 3.769 0.023 . 1 . . . . . 2 OMG HM22 . 52791 1 19 . 1 . 1 2 2 OMG HM23 H 1 3.769 0.023 . 1 . . . . . 2 OMG HM23 . 52791 1 20 . 1 . 1 2 2 OMG C8 C 13 133.7 0.20 . 1 . . . . . 2 OMG C8 . 52791 1 21 . 1 . 1 3 3 OMG H8 H 1 7.223 0.023 . 1 . . . . . 3 OMG H8 . 52791 1 22 . 1 . 1 3 3 OMG C8 C 13 133.7 0.20 . 1 . . . . . 3 OMG C8 . 52791 1 23 . 1 . 1 4 4 A H8 H 1 7.816 0.023 . 1 . . . . . 4 A H8 . 52791 1 24 . 1 . 1 4 4 A C8 C 13 137.2 0.20 . 1 . . . . . 4 A C8 . 52791 1 25 . 1 . 1 5 5 A H8 H 1 8.046 0.023 . 1 . . . . . 5 A H8 . 52791 1 26 . 1 . 1 5 5 A C8 C 13 137.7 0.20 . 1 . . . . . 5 A C8 . 52791 1 27 . 1 . 1 6 6 UFT H1' H 1 5.771 0.023 . 1 . . . . . 6 UFT H1' . 52791 1 28 . 1 . 1 6 6 UFT H2' H 1 5.182 0.023 . 1 . . . . . 6 UFT H2' . 52791 1 29 . 1 . 1 6 6 UFT H3' H 1 4.623 0.023 . 1 . . . . . 6 UFT H3' . 52791 1 30 . 1 . 1 6 6 UFT H4' H 1 4.326 0.023 . 1 . . . . . 6 UFT H4' . 52791 1 31 . 1 . 1 6 6 UFT H5 H 1 5.508 0.023 . 1 . . . . . 6 UFT H5 . 52791 1 32 . 1 . 1 6 6 UFT H5' H 1 3.873 0.023 . 2 . . . . . 6 UFT H5' . 52791 1 33 . 1 . 1 6 6 UFT H5'A H 1 4.031 0.023 . 2 . . . . . 6 UFT H5'A . 52791 1 34 . 1 . 1 6 6 UFT H6 H 1 7.593 0.023 . 1 . . . . . 6 UFT H6 . 52791 1 35 . 1 . 1 6 6 UFT C1' C 13 88.95 0.20 . 1 . . . . . 6 UFT C1' . 52791 1 36 . 1 . 1 6 6 UFT C2' C 13 91.885 0.20 . 1 . . . . . 6 UFT C2' . 52791 1 37 . 1 . 1 6 6 UFT C3' C 13 70.19 0.20 . 1 . . . . . 6 UFT C3' . 52791 1 38 . 1 . 1 6 6 UFT C4' C 13 81.14 0.20 . 1 . . . . . 6 UFT C4' . 52791 1 39 . 1 . 1 6 6 UFT C5 C 13 101.3 0.20 . 1 . . . . . 6 UFT C5 . 52791 1 40 . 1 . 1 6 6 UFT C5' C 13 58.93 0.20 . 1 . . . . . 6 UFT C5' . 52791 1 41 . 1 . 1 6 6 UFT C6 C 13 138.6 0.20 . 1 . . . . . 6 UFT C6 . 52791 1 42 . 1 . 1 6 6 UFT F2' F 19 -200.6 0.05 . 1 . . . . . 6 UFT F2' . 52791 1 43 . 1 . 1 7 7 CFZ H1' H 1 5.809 0.023 . 1 . . . . . 7 CFZ H1' . 52791 1 44 . 1 . 1 7 7 CFZ H2' H 1 5.0765 0.023 . 1 . . . . . 7 CFZ H2' . 52791 1 45 . 1 . 1 7 7 CFZ H4' H 1 4.31 0.023 . 1 . . . . . 7 CFZ H4' . 52791 1 46 . 1 . 1 7 7 CFZ H5 H 1 5.598 0.023 . 1 . . . . . 7 CFZ H5 . 52791 1 47 . 1 . 1 7 7 CFZ H5' H 1 4.114 0.023 . 2 . . . . . 7 CFZ H5' . 52791 1 48 . 1 . 1 7 7 CFZ H5'A H 1 4.309 0.023 . 2 . . . . . 7 CFZ H5'A . 52791 1 49 . 1 . 1 7 7 CFZ H6 H 1 7.518 0.023 . 1 . . . . . 7 CFZ H6 . 52791 1 50 . 1 . 1 7 7 CFZ C1' C 13 89.215 0.20 . 1 . . . . . 7 CFZ C1' . 52791 1 51 . 1 . 1 7 7 CFZ C2' C 13 91.905 0.20 . 1 . . . . . 7 CFZ C2' . 52791 1 52 . 1 . 1 7 7 CFZ C4' C 13 81.96 0.20 . 1 . . . . . 7 CFZ C4' . 52791 1 53 . 1 . 1 7 7 CFZ C5 C 13 95.7 0.20 . 1 . . . . . 7 CFZ C5 . 52791 1 54 . 1 . 1 7 7 CFZ C5' C 13 62.95 0.20 . 1 . . . . . 7 CFZ C5' . 52791 1 55 . 1 . 1 7 7 CFZ C6 C 13 140.3 0.20 . 1 . . . . . 7 CFZ C6 . 52791 1 56 . 1 . 1 8 8 A39 H1' H 1 6.144 0.023 . 1 . . . . . 8 A39 H1' . 52791 1 57 . 1 . 1 8 8 A39 H2' H 1 4.453 0.023 . 1 . . . . . 8 A39 H2' . 52791 1 58 . 1 . 1 8 8 A39 H5'1 H 1 4.156 0.023 . 2 . . . . . 8 A39 H5'1 . 52791 1 59 . 1 . 1 8 8 A39 H5'2 H 1 4.206 0.023 . 2 . . . . . 8 A39 H5'2 . 52791 1 60 . 1 . 1 8 8 A39 H8 H 1 8.252 0.023 . 1 . . . . . 8 A39 H8 . 52791 1 61 . 1 . 1 8 8 A39 HH31 H 1 3.646 0.023 . 1 . . . . . 8 A39 HH31 . 52791 1 62 . 1 . 1 8 8 A39 HH32 H 1 3.646 0.023 . 1 . . . . . 8 A39 HH32 . 52791 1 63 . 1 . 1 8 8 A39 HH33 H 1 3.646 0.023 . 1 . . . . . 8 A39 HH33 . 52791 1 64 . 1 . 1 8 8 A39 C1' C 13 85.77 0.20 . 1 . . . . . 8 A39 C1' . 52791 1 65 . 1 . 1 8 8 A39 C2' C 13 81.11 0.20 . 1 . . . . . 8 A39 C2' . 52791 1 66 . 1 . 1 8 8 A39 C5' C 13 64.25 0.20 . 1 . . . . . 8 A39 C5' . 52791 1 67 . 1 . 1 8 8 A39 C8 C 13 138.3 0.20 . 1 . . . . . 8 A39 C8 . 52791 1 68 . 1 . 1 8 8 A39 CH3 C 13 57.98 0.20 . 1 . . . . . 8 A39 CH3 . 52791 1 69 . 1 . 1 9 9 OMG H3' H 1 4.345 0.023 . 1 . . . . . 9 OMG H3' . 52791 1 70 . 1 . 1 9 9 OMG H5' H 1 4.09 0.023 . 1 . . . . . 9 OMG H5' . 52791 1 71 . 1 . 1 9 9 OMG H5'' H 1 4.09 0.023 . 1 . . . . . 9 OMG H5'' . 52791 1 72 . 1 . 1 9 9 OMG H8 H 1 7.428 0.023 . 1 . . . . . 9 OMG H8 . 52791 1 73 . 1 . 1 9 9 OMG HM21 H 1 3.665 0.023 . 1 . . . . . 9 OMG HM21 . 52791 1 74 . 1 . 1 9 9 OMG HM22 H 1 3.665 0.023 . 1 . . . . . 9 OMG HM22 . 52791 1 75 . 1 . 1 9 9 OMG HM23 H 1 3.665 0.023 . 1 . . . . . 9 OMG HM23 . 52791 1 76 . 1 . 1 9 9 OMG C3' C 13 69.13 0.20 . 1 . . . . . 9 OMG C3' . 52791 1 77 . 1 . 1 9 9 OMG C5' C 13 64.93 0.20 . 1 . . . . . 9 OMG C5' . 52791 1 78 . 1 . 1 9 9 OMG C8 C 13 133.5 0.20 . 1 . . . . . 9 OMG C8 . 52791 1 79 . 1 . 1 9 9 OMG CM2 C 13 57.2 0.20 . 1 . . . . . 9 OMG CM2 . 52791 1 80 . 1 . 1 10 10 UFT H1' H 1 5.684 0.023 . 1 . . . . . 10 UFT H1' . 52791 1 81 . 1 . 1 10 10 UFT H2' H 1 4.6395 0.023 . 1 . . . . . 10 UFT H2' . 52791 1 82 . 1 . 1 10 10 UFT H3' H 1 4.624 0.023 . 1 . . . . . 10 UFT H3' . 52791 1 83 . 1 . 1 10 10 UFT H4' H 1 4.248 0.023 . 1 . . . . . 10 UFT H4' . 52791 1 84 . 1 . 1 10 10 UFT H5 H 1 5.202 0.023 . 1 . . . . . 10 UFT H5 . 52791 1 85 . 1 . 1 10 10 UFT H6 H 1 7.199 0.023 . 1 . . . . . 10 UFT H6 . 52791 1 86 . 1 . 1 10 10 UFT C1' C 13 88.81 0.20 . 1 . . . . . 10 UFT C1' . 52791 1 87 . 1 . 1 10 10 UFT C2' C 13 92.015 0.20 . 1 . . . . . 10 UFT C2' . 52791 1 88 . 1 . 1 10 10 UFT C3' C 13 70.89 0.20 . 1 . . . . . 10 UFT C3' . 52791 1 89 . 1 . 1 10 10 UFT C4' C 13 80.28 0.20 . 1 . . . . . 10 UFT C4' . 52791 1 90 . 1 . 1 10 10 UFT C5 C 13 102.3 0.20 . 1 . . . . . 10 UFT C5 . 52791 1 91 . 1 . 1 10 10 UFT C6 C 13 136.1 0.20 . 1 . . . . . 10 UFT C6 . 52791 1 92 . 1 . 1 10 10 UFT F2' F 19 -197.3 0.05 . 1 . . . . . 10 UFT F2' . 52791 1 93 . 1 . 1 11 11 OMG H2' H 1 4.486 0.023 . 1 . . . . . 11 OMG H2' . 52791 1 94 . 1 . 1 11 11 OMG H3' H 1 4.328 0.023 . 1 . . . . . 11 OMG H3' . 52791 1 95 . 1 . 1 11 11 OMG H5' H 1 4.096 0.023 . 2 . . . . . 11 OMG H5' . 52791 1 96 . 1 . 1 11 11 OMG H5'' H 1 4.268 0.023 . 2 . . . . . 11 OMG H5'' . 52791 1 97 . 1 . 1 11 11 OMG H8 H 1 7.071 0.023 . 1 . . . . . 11 OMG H8 . 52791 1 98 . 1 . 1 11 11 OMG HM21 H 1 3.647 0.023 . 1 . . . . . 11 OMG HM21 . 52791 1 99 . 1 . 1 11 11 OMG HM22 H 1 3.647 0.023 . 1 . . . . . 11 OMG HM22 . 52791 1 100 . 1 . 1 11 11 OMG HM23 H 1 3.647 0.023 . 1 . . . . . 11 OMG HM23 . 52791 1 101 . 1 . 1 11 11 OMG C2' C 13 80.56 0.20 . 1 . . . . . 11 OMG C2' . 52791 1 102 . 1 . 1 11 11 OMG C3' C 13 70.34 0.20 . 1 . . . . . 11 OMG C3' . 52791 1 103 . 1 . 1 11 11 OMG C5' C 13 64.14 0.20 . 1 . . . . . 11 OMG C5' . 52791 1 104 . 1 . 1 11 11 OMG C8 C 13 133.3 0.20 . 1 . . . . . 11 OMG C8 . 52791 1 105 . 1 . 1 11 11 OMG CM2 C 13 58.78 0.20 . 1 . . . . . 11 OMG CM2 . 52791 1 106 . 1 . 1 12 12 A39 H1' H 1 5.499 0.023 . 1 . . . . . 12 A39 H1' . 52791 1 107 . 1 . 1 12 12 A39 H5'1 H 1 4.026 0.023 . 1 . . . . . 12 A39 H5'1 . 52791 1 108 . 1 . 1 12 12 A39 H5'2 H 1 4.026 0.023 . 1 . . . . . 12 A39 H5'2 . 52791 1 109 . 1 . 1 12 12 A39 H8 H 1 7.983 0.023 . 1 . . . . . 12 A39 H8 . 52791 1 110 . 1 . 1 12 12 A39 HH31 H 1 3.368 0.023 . 1 . . . . . 12 A39 HH31 . 52791 1 111 . 1 . 1 12 12 A39 HH32 H 1 3.368 0.023 . 1 . . . . . 12 A39 HH32 . 52791 1 112 . 1 . 1 12 12 A39 HH33 H 1 3.368 0.023 . 1 . . . . . 12 A39 HH33 . 52791 1 113 . 1 . 1 12 12 A39 C1' C 13 82.31 0.20 . 1 . . . . . 12 A39 C1' . 52791 1 114 . 1 . 1 12 12 A39 C3' C 13 73.22 0.20 . 1 . . . . . 12 A39 C3' . 52791 1 115 . 1 . 1 12 12 A39 C5' C 13 64.3 0.20 . 1 . . . . . 12 A39 C5' . 52791 1 116 . 1 . 1 12 12 A39 C8 C 13 136 0.20 . 1 . . . . . 12 A39 C8 . 52791 1 117 . 1 . 1 12 12 A39 CH3 C 13 57.64 0.20 . 1 . . . . . 12 A39 CH3 . 52791 1 118 . 1 . 1 13 13 A39 H1' H 1 5.74 0.023 . 1 . . . . . 13 A39 H1' . 52791 1 119 . 1 . 1 13 13 A39 H2' H 1 5.447 0.023 . 1 . . . . . 13 A39 H2' . 52791 1 120 . 1 . 1 13 13 A39 H8 H 1 8.138 0.023 . 1 . . . . . 13 A39 H8 . 52791 1 121 . 1 . 1 13 13 A39 HH31 H 1 3.083 0.023 . 1 . . . . . 13 A39 HH31 . 52791 1 122 . 1 . 1 13 13 A39 HH32 H 1 3.083 0.023 . 1 . . . . . 13 A39 HH32 . 52791 1 123 . 1 . 1 13 13 A39 HH33 H 1 3.083 0.023 . 1 . . . . . 13 A39 HH33 . 52791 1 124 . 1 . 1 13 13 A39 C1' C 13 85.94 0.20 . 1 . . . . . 13 A39 C1' . 52791 1 125 . 1 . 1 13 13 A39 C2' C 13 83.48 0.20 . 1 . . . . . 13 A39 C2' . 52791 1 126 . 1 . 1 13 13 A39 C3' C 13 72.75 0.20 . 1 . . . . . 13 A39 C3' . 52791 1 127 . 1 . 1 13 13 A39 C8 C 13 139.3 0.20 . 1 . . . . . 13 A39 C8 . 52791 1 128 . 1 . 1 13 13 A39 CH3 C 13 57.3 0.20 . 1 . . . . . 13 A39 CH3 . 52791 1 129 . 1 . 1 14 14 UFT H1' H 1 6.0535 0.023 . 1 . . . . . 14 UFT H1' . 52791 1 130 . 1 . 1 14 14 UFT H2' H 1 5.3885 0.023 . 1 . . . . . 14 UFT H2' . 52791 1 131 . 1 . 1 14 14 UFT H3' H 1 4.765 0.023 . 1 . . . . . 14 UFT H3' . 52791 1 132 . 1 . 1 14 14 UFT H4' H 1 4.517 0.023 . 1 . . . . . 14 UFT H4' . 52791 1 133 . 1 . 1 14 14 UFT H5 H 1 5.879 0.023 . 1 . . . . . 14 UFT H5 . 52791 1 134 . 1 . 1 14 14 UFT H5' H 1 4.265 0.023 . 2 . . . . . 14 UFT H5' . 52791 1 135 . 1 . 1 14 14 UFT H5'A H 1 4.521 0.023 . 2 . . . . . 14 UFT H5'A . 52791 1 136 . 1 . 1 14 14 UFT H6 H 1 7.814 0.023 . 1 . . . . . 14 UFT H6 . 52791 1 137 . 1 . 1 14 14 UFT C1' C 13 90.03 0.20 . 1 . . . . . 14 UFT C1' . 52791 1 138 . 1 . 1 14 14 UFT C2' C 13 91.585 0.20 . 1 . . . . . 14 UFT C2' . 52791 1 139 . 1 . 1 14 14 UFT C3' C 13 72.17 0.20 . 1 . . . . . 14 UFT C3' . 52791 1 140 . 1 . 1 14 14 UFT C4' C 13 80.62 0.20 . 1 . . . . . 14 UFT C4' . 52791 1 141 . 1 . 1 14 14 UFT C5 C 13 102.3 0.20 . 1 . . . . . 14 UFT C5 . 52791 1 142 . 1 . 1 14 14 UFT C5' C 13 65.3 0.20 . 1 . . . . . 14 UFT C5' . 52791 1 143 . 1 . 1 14 14 UFT C6 C 13 142.8 0.20 . 1 . . . . . 14 UFT C6 . 52791 1 144 . 1 . 1 14 14 UFT F2' F 19 -199.6 0.05 . 1 . . . . . 14 UFT F2' . 52791 1 145 . 1 . 1 15 15 OMG H3' H 1 4.258 0.023 . 1 . . . . . 15 OMG H3' . 52791 1 146 . 1 . 1 15 15 OMG H8 H 1 7.752 0.023 . 1 . . . . . 15 OMG H8 . 52791 1 147 . 1 . 1 15 15 OMG HM21 H 1 3.543 0.023 . 1 . . . . . 15 OMG HM21 . 52791 1 148 . 1 . 1 15 15 OMG HM22 H 1 3.543 0.023 . 1 . . . . . 15 OMG HM22 . 52791 1 149 . 1 . 1 15 15 OMG HM23 H 1 3.543 0.023 . 1 . . . . . 15 OMG HM23 . 52791 1 150 . 1 . 1 15 15 OMG C3' C 13 70.43 0.20 . 1 . . . . . 15 OMG C3' . 52791 1 151 . 1 . 1 15 15 OMG C8 C 13 135.2 0.20 . 1 . . . . . 15 OMG C8 . 52791 1 152 . 1 . 1 15 15 OMG CM2 C 13 56.95 0.20 . 1 . . . . . 15 OMG CM2 . 52791 1 153 . 1 . 1 16 16 CFZ H1' H 1 5.744 0.023 . 1 . . . . . 16 CFZ H1' . 52791 1 154 . 1 . 1 16 16 CFZ H2' H 1 5.014 0.023 . 1 . . . . . 16 CFZ H2' . 52791 1 155 . 1 . 1 16 16 CFZ H3' H 1 4.38 0.023 . 1 . . . . . 16 CFZ H3' . 52791 1 156 . 1 . 1 16 16 CFZ H5 H 1 5.281 0.023 . 1 . . . . . 16 CFZ H5 . 52791 1 157 . 1 . 1 16 16 CFZ H5' H 1 4.021 0.023 . 2 . . . . . 16 CFZ H5' . 52791 1 158 . 1 . 1 16 16 CFZ H5'A H 1 4.234 0.023 . 2 . . . . . 16 CFZ H5'A . 52791 1 159 . 1 . 1 16 16 CFZ H6 H 1 7.499 0.023 . 1 . . . . . 16 CFZ H6 . 52791 1 160 . 1 . 1 16 16 CFZ C1' C 13 88.44 0.20 . 1 . . . . . 16 CFZ C1' . 52791 1 161 . 1 . 1 16 16 CFZ C2' C 13 91.75 0.20 . 1 . . . . . 16 CFZ C2' . 52791 1 162 . 1 . 1 16 16 CFZ C3' C 13 68.78 0.20 . 1 . . . . . 16 CFZ C3' . 52791 1 163 . 1 . 1 16 16 CFZ C5 C 13 95.05 0.20 . 1 . . . . . 16 CFZ C5 . 52791 1 164 . 1 . 1 16 16 CFZ C5' C 13 61.15 0.20 . 1 . . . . . 16 CFZ C5' . 52791 1 165 . 1 . 1 16 16 CFZ C6 C 13 138 0.20 . 1 . . . . . 16 CFZ C6 . 52791 1 166 . 1 . 1 16 16 CFZ F2' F 19 -200.3 0.05 . 1 . . . . . 16 CFZ F2' . 52791 1 167 . 1 . 1 17 17 UFT H1' H 1 5.7865 0.023 . 1 . . . . . 17 UFT H1' . 52791 1 168 . 1 . 1 17 17 UFT H2' H 1 5.0425 0.023 . 1 . . . . . 17 UFT H2' . 52791 1 169 . 1 . 1 17 17 UFT H3' H 1 4.55 0.023 . 1 . . . . . 17 UFT H3' . 52791 1 170 . 1 . 1 17 17 UFT H5 H 1 5.497 0.023 . 1 . . . . . 17 UFT H5 . 52791 1 171 . 1 . 1 17 17 UFT H5' H 1 4.063 0.023 . 2 . . . . . 17 UFT H5' . 52791 1 172 . 1 . 1 17 17 UFT H5'A H 1 4.364 0.023 . 2 . . . . . 17 UFT H5'A . 52791 1 173 . 1 . 1 17 17 UFT H6 H 1 7.52 0.023 . 1 . . . . . 17 UFT H6 . 52791 1 174 . 1 . 1 17 17 UFT C1' C 13 88.015 0.20 . 1 . . . . . 17 UFT C1' . 52791 1 175 . 1 . 1 17 17 UFT C2' C 13 91.725 0.20 . 1 . . . . . 17 UFT C2' . 52791 1 176 . 1 . 1 17 17 UFT C3' C 13 69.315 0.20 . 1 . . . . . 17 UFT C3' . 52791 1 177 . 1 . 1 17 17 UFT C5 C 13 101.7 0.20 . 1 . . . . . 17 UFT C5 . 52791 1 178 . 1 . 1 17 17 UFT C5' C 13 61.35 0.20 . 1 . . . . . 17 UFT C5' . 52791 1 179 . 1 . 1 17 17 UFT C6 C 13 137.3 0.20 . 1 . . . . . 17 UFT C6 . 52791 1 180 . 1 . 1 17 17 UFT F2' F 19 -199.6 0.05 . 1 . . . . . 17 UFT F2' . 52791 1 181 . 1 . 1 18 18 UFT H1' H 1 5.7155 0.023 . 1 . . . . . 18 UFT H1' . 52791 1 182 . 1 . 1 18 18 UFT H2' H 1 4.964 0.023 . 1 . . . . . 18 UFT H2' . 52791 1 183 . 1 . 1 18 18 UFT H3' H 1 4.597 0.023 . 1 . . . . . 18 UFT H3' . 52791 1 184 . 1 . 1 18 18 UFT H4' H 1 4.229 0.023 . 1 . . . . . 18 UFT H4' . 52791 1 185 . 1 . 1 18 18 UFT H5 H 1 5.239 0.023 . 1 . . . . . 18 UFT H5 . 52791 1 186 . 1 . 1 18 18 UFT H5' H 1 4.013 0.023 . 2 . . . . . 18 UFT H5' . 52791 1 187 . 1 . 1 18 18 UFT H5'A H 1 4.097 0.023 . 2 . . . . . 18 UFT H5'A . 52791 1 188 . 1 . 1 18 18 UFT H6 H 1 7.356 0.023 . 1 . . . . . 18 UFT H6 . 52791 1 189 . 1 . 1 18 18 UFT C1' C 13 87.92 0.20 . 1 . . . . . 18 UFT C1' . 52791 1 190 . 1 . 1 18 18 UFT C2' C 13 92.27 0.20 . 1 . . . . . 18 UFT C2' . 52791 1 191 . 1 . 1 18 18 UFT C3' C 13 70.255 0.20 . 1 . . . . . 18 UFT C3' . 52791 1 192 . 1 . 1 18 18 UFT C4' C 13 81.09 0.20 . 1 . . . . . 18 UFT C4' . 52791 1 193 . 1 . 1 18 18 UFT C5 C 13 101.9 0.20 . 1 . . . . . 18 UFT C5 . 52791 1 194 . 1 . 1 18 18 UFT C5' C 13 62.8 0.20 . 1 . . . . . 18 UFT C5' . 52791 1 195 . 1 . 1 18 18 UFT C6 C 13 139.2 0.20 . 1 . . . . . 18 UFT C6 . 52791 1 196 . 1 . 1 18 18 UFT F2' F 19 -200 0.05 . 1 . . . . . 18 UFT F2' . 52791 1 197 . 1 . 1 19 19 A39 H1' H 1 6.017 0.023 . 1 . . . . . 19 A39 H1' . 52791 1 198 . 1 . 1 19 19 A39 H2' H 1 4.334 0.023 . 1 . . . . . 19 A39 H2' . 52791 1 199 . 1 . 1 19 19 A39 H4' H 1 4.394 0.023 . 1 . . . . . 19 A39 H4' . 52791 1 200 . 1 . 1 19 19 A39 H8 H 1 8.115 0.023 . 1 . . . . . 19 A39 H8 . 52791 1 201 . 1 . 1 19 19 A39 HH31 H 1 3.399 0.023 . 1 . . . . . 19 A39 HH31 . 52791 1 202 . 1 . 1 19 19 A39 HH32 H 1 3.399 0.023 . 1 . . . . . 19 A39 HH32 . 52791 1 203 . 1 . 1 19 19 A39 HH33 H 1 3.399 0.023 . 1 . . . . . 19 A39 HH33 . 52791 1 204 . 1 . 1 19 19 A39 C1' C 13 85.5 0.20 . 1 . . . . . 19 A39 C1' . 52791 1 205 . 1 . 1 19 19 A39 C2' C 13 80.39 0.20 . 1 . . . . . 19 A39 C2' . 52791 1 206 . 1 . 1 19 19 A39 C3' C 13 72.2 0.20 . 1 . . . . . 19 A39 C3' . 52791 1 207 . 1 . 1 19 19 A39 C4' C 13 81.02 0.20 . 1 . . . . . 19 A39 C4' . 52791 1 208 . 1 . 1 19 19 A39 C8 C 13 138.5 0.20 . 1 . . . . . 19 A39 C8 . 52791 1 209 . 1 . 1 19 19 A39 CH3 C 13 57.92 0.20 . 1 . . . . . 19 A39 CH3 . 52791 1 210 . 1 . 1 20 20 UFT H5 H 1 5.503 0.023 . 1 . . . . . 20 UFT H5 . 52791 1 211 . 1 . 1 20 20 UFT H6 H 1 7.699 0.023 . 1 . . . . . 20 UFT H6 . 52791 1 212 . 1 . 1 20 20 UFT C6 C 13 139 0.20 . 1 . . . . . 20 UFT C6 . 52791 1 213 . 1 . 1 20 20 UFT F2' F 19 -200.5 0.05 . 1 . . . . . 20 UFT F2' . 52791 1 214 . 1 . 1 21 21 A39 H8 H 1 8.019 0.023 . 1 . . . . . 21 A39 H8 . 52791 1 215 . 1 . 1 21 21 A39 C8 C 13 137.5 0.20 . 1 . . . . . 21 A39 C8 . 52791 1 216 . 1 . 1 22 22 CFZ H5 H 1 5.123 0.023 . 1 . . . . . 22 CFZ H5 . 52791 1 217 . 1 . 1 22 22 CFZ H6 H 1 7.463 0.023 . 1 . . . . . 22 CFZ H6 . 52791 1 218 . 1 . 1 24 24 UFT H5 H 1 5.71 0.023 . 1 . . . . . 24 UFT H5 . 52791 1 219 . 1 . 1 24 24 UFT H6 H 1 7.749 0.023 . 1 . . . . . 24 UFT H6 . 52791 1 220 . 1 . 1 24 24 UFT C6 C 13 138.5 0.20 . 1 . . . . . 24 UFT C6 . 52791 1 221 . 1 . 1 24 24 UFT F2' F 19 -200.3 0.05 . 1 . . . . . 24 UFT F2' . 52791 1 222 . 1 . 1 25 25 CFZ H5 H 1 5.454 0.023 . 1 . . . . . 25 CFZ H5 . 52791 1 223 . 1 . 1 25 25 CFZ H6 H 1 7.541 0.023 . 1 . . . . . 25 CFZ H6 . 52791 1 224 . 1 . 1 25 25 CFZ C6 C 13 138.8 0.20 . 1 . . . . . 25 CFZ C6 . 52791 1 225 . 1 . 1 26 26 CFZ H5 H 1 5.39 0.023 . 1 . . . . . 26 CFZ H5 . 52791 1 226 . 1 . 1 26 26 CFZ H6 H 1 7.622 0.023 . 1 . . . . . 26 CFZ H6 . 52791 1 227 . 1 . 1 26 26 CFZ C6 C 13 138.5 0.20 . 1 . . . . . 26 CFZ C6 . 52791 1 228 . 1 . 1 27 27 OMG H8 H 1 7.565 0.023 . 1 . . . . . 27 OMG H8 . 52791 1 229 . 1 . 1 27 27 OMG C8 C 13 136.7 0.20 . 1 . . . . . 27 OMG C8 . 52791 1 230 . 1 . 1 28 28 HTM H1' H 1 5.82 0.023 . 1 . . . . . 28 HTM H1' . 52791 1 231 . 1 . 1 28 28 HTM H2'1 H 1 2.31 0.023 . 1 . . . . . 28 HTM H2'1 . 52791 1 232 . 1 . 1 28 28 HTM H2'2 H 1 2.31 0.023 . 1 . . . . . 28 HTM H2'2 . 52791 1 233 . 1 . 1 28 28 HTM H4' H 1 3.513 0.023 . 1 . . . . . 28 HTM H4' . 52791 1 234 . 1 . 1 28 28 HTM H6 H 1 7.36 0.023 . 1 . . . . . 28 HTM H6 . 52791 1 235 . 1 . 1 28 28 HTM HM51 H 1 1.551 0.023 . 1 . . . . . 28 HTM HM51 . 52791 1 236 . 1 . 1 28 28 HTM HM52 H 1 1.551 0.023 . 1 . . . . . 28 HTM HM52 . 52791 1 237 . 1 . 1 28 28 HTM HM53 H 1 1.551 0.023 . 1 . . . . . 28 HTM HM53 . 52791 1 238 . 1 . 1 28 28 HTM C1' C 13 85.79 0.20 . 1 . . . . . 28 HTM C1' . 52791 1 239 . 1 . 1 28 28 HTM C2' C 13 158.1 0.20 . 1 . . . . . 28 HTM C2' . 52791 1 240 . 1 . 1 28 28 HTM C3' C 13 76.64 0.20 . 1 . . . . . 28 HTM C3' . 52791 1 241 . 1 . 1 28 28 HTM C4' C 13 86.72 0.20 . 1 . . . . . 28 HTM C4' . 52791 1 242 . 1 . 1 28 28 HTM C5' C 13 61.32 0.20 . 1 . . . . . 28 HTM C5' . 52791 1 243 . 1 . 1 28 28 HTM C5M C 13 131.5 0.20 . 1 . . . . . 28 HTM C5M . 52791 1 244 . 1 . 1 28 28 HTM C6 C 13 136.5 0.20 . 1 . . . . . 28 HTM C6 . 52791 1 stop_ save_