data_5245 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5245 _Entry.Title ; Heteroduplex of chirally pure R-methylphosphonate/DNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-12-26 _Entry.Accession_date 2001-12-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Varatharasa Thiviyanathan . . . 5245 2 K. Vyazovkina . V. . 5245 3 E. Gozansky . K. . 5245 4 E. Bichenkova . . . 5245 5 T. Abramova . V. . 5245 6 B. Luxon . A. . 5245 7 A. Lebedev . V. . 5245 8 David Gorenstein . G. . 5245 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5245 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 109 5245 '31P chemical shifts' 13 5245 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-19 2001-12-26 update BMRB 'update DNA residue label to two-letter code' 5245 1 . . 2002-02-08 2001-12-26 original author 'original release' 5245 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1K1R 'BMRB Entry Tracking System' 5245 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5245 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11790104 _Citation.Full_citation . _Citation.Title ; Structure of hybrid backbone methylphosphonate DNA heteroduplexes: effect of R and S stereochemistry. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 827 _Citation.Page_last 838 _Citation.Year 2002 _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 Varatharasa Thiviyanathan . . . 5245 1 2 Katya Vyazovkina . V. . 5245 1 3 E. Gozansky . K. . 5245 1 4 E. Bichenkova . . . 5245 1 5 T. Abramova . V. . 5245 1 6 Bruce Luxon . A. . 5245 1 7 A. Lebedev . V. . 5245 1 8 David Gorenstein . G. . 5245 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'anti sense' 5245 1 aptamers 5245 1 'methyl phosphonate' 5245 1 'modified DNA' 5245 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5245 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 1821645 _Citation.Full_citation ; Ferguson DM, Kollman PA. Application of free-energy decomposition to determine the relative stability of R and S oligodeoxyribonucleotide methylphosphonates. Antisense Res Dev. 1991 Fall;1(3):243-54. ; _Citation.Title 'Application of free-energy decomposition to determine the relative stability of R and S oligodeoxyribonucleotide methylphosphonates.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Antisense Res. Dev.' _Citation.Journal_name_full 'Antisense research and development' _Citation.Journal_volume 1 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1050-5261 _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 243 _Citation.Page_last 254 _Citation.Year 1991 _Citation.Details ; The stereoselective stability of oligodeoxyribonucleotide methylphosphonates is examined using free-energy computer simulations. These modified phosphate linkages have the potential to be important antisense therapeutics that can be targeted on specific sequences of single- and double-stranded DNA, as well as crucial RNA messages. The stability of hybrid duplexes that contain these modified linkages is known experimentally to depend on the configuration of the chiral phosphonate center. Free-energy decomposition calculations were performed on three DNA oligomers to determine the origin of the structural interactions and physical properties that influence the relative stability of R and S methylphosphonate diastereomers. The strategy applied used free-energy decomposition methods to evaluate the free-energy contributions from selected groups. The results indicated that only three groups have a steric effect on the stability: the C2' and C3' substituents on the S diastereomer (5' side) and the C5' substituents on the R diastereomer (3' side). The balance considerably favors the R configuration in all the isomers studied and is not sequence dependent. The electrostatic effects were much more variable and were shown to be dependent on the conformation of duplex. The solvent interactions, however, were consistent and contributed favorably to the stability of the R over the S diastereomer. This favorable solvation energy for the R diastereomer was surprising (since the methyl group is more solvent exposed in this configuration) and was further supported by ab initio and associated free-energy calculations. This study concludes that oligonucleotides containing R-methylphosphonate linkages will normally form more stable duplexes than the corresponding S diastereomer irrespective of sequence, but also points that conformational changes may allow for a reversal in stability. ; 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 'D. M.' Ferguson D. M. . 5245 2 2 'P. A.' Kollman P. A. . 5245 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5245 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8036171 _Citation.Full_citation ; Vyazovkina EV, Savchenko EV, Lokhov SG, Engels JW, Wickstrom E, Lebedev AV. Synthesis of specific diastereomers of a DNA methylphosphonate heptamer, d(CpCpApApApCpA), and stability of base pairing with the normal DNA octamer d(TPGPTPTPTPGPGPC). Nucleic Acids Res. 1994 Jun 25;22(12):2404-9. ; _Citation.Title 'Synthesis of specific diastereomers of a DNA methylphosphonate heptamer, d(CpCpApApApCpA), and stability of base pairing with the normal DNA octamer d(TPGPTPTPTPGPGPC).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 22 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _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 2404 _Citation.Page_last 2409 _Citation.Year 1994 _Citation.Details ; DNA methylphosphonates are candidate derivatives for use in antisense DNA therapy. Their efficacy is limited by weak hybridization. One hypothesis to explain this phenomenon holds that one configuration of the chiral methylphosphonate linkage, Rp, permits stronger base pairing than the other configuration, Sp. To test this hypothesis, four specific pairs of Rp and Sp diastereomers of the DNA methylphosphonate heptamer d(CpCpApApApCpA) were prepared by block coupling of different combinations of individual diastereomers of d(CpCpApA) and d(ApCpA). Each pair of the diastereomers of the heptamer was separated into individual diastereomes using affinity chromatography on a Lichrosorb-NH2 silica column with a covalently attached complementary normal DNA octamer, d(pTpGpTpTpTpGpGpC). The stabilities of complementary complexes of phosphodiester d(TpGpTpTpTpGpGpC) with 8 individual diastereomers of methylphosphonate d(CpCpApApApCpA) were studied by measuring their melting temperatures (Tm). A direct correlation of Tm values with the number of Rp methylphosphonate centers in the heptamer was found: the more Rp centers, the higher the stability of the complex. Tm values for the diastereomers with 6 all-Rp or all-Sp methylphosphonate centers were found to be 30.5 degrees and 12.5 degrees C, respectively, in 100 mM NaCl, 10 mM Na2HPO4, 1 mM EDTA, pH 7.0 with 15 microM of each oligomer. On the average, each substitution of one Rp-center to an Sp-center in the heptamer decreased the Tm by 3 degrees C. Under the same conditions, the Tm of the normal DNA heptamer with its complement was 21 degrees C. These results are consistent with the model that all-Rp methylphosphonate DNAs hybridize much more tightly to complementary normal DNA than do racemic methylphosphonate DNAs, and may therefore exhibit greater potency as antisense inhibitors. ; 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 'E. V.' Vyazovkina E. V. . 5245 3 2 'E. V.' Savchenko E. V. . 5245 3 3 'S. G.' Lokhov S. G. . 5245 3 4 'J. W.' Engels J. W. . 5245 3 5 E. Wickstrom E. . . 5245 3 6 'A. V.' Lebedev A. V. . 5245 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Methyl_phosphonate _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Methyl_phosphonate _Assembly.Entry_ID 5245 _Assembly.ID 1 _Assembly.Name 5'-D(*TP*GP*TP*TP*TP*GP*GP*C)-3' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID duplex 5245 1 stop_ 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 'R-methylphosphonate/DNA 1' 1 $MEP_1 . . . native . . . . . 5245 1 2 'R-methylphosphonate/DNA 2' 2 $MEP_2 . . . native . . . . . 5245 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1K1R . . . . . . 5245 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-D(*TP*GP*TP*TP*TP*GP*GP*C)-3' system 5245 1 'Methyl phosphonate' abbreviation 5245 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MEP_1 _Entity.Sf_category entity _Entity.Sf_framecode MEP_1 _Entity.Entry_ID 5245 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name methylphosphonate _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TGTTTGGC _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _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 methylphosphonate common 5245 1 MP abbreviation 5245 1 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 . DT . 5245 1 2 . DG . 5245 1 3 . DT . 5245 1 4 . DT . 5245 1 5 . DT . 5245 1 6 . DG . 5245 1 7 . DG . 5245 1 8 . DC . 5245 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 5245 1 . DG 2 2 5245 1 . DT 3 3 5245 1 . DT 4 4 5245 1 . DT 5 5 5245 1 . DG 6 6 5245 1 . DG 7 7 5245 1 . DC 8 8 5245 1 stop_ save_ save_MEP_2 _Entity.Sf_category entity _Entity.Sf_framecode MEP_2 _Entity.Entry_ID 5245 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name methylphosphonate _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CXXXXXX _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _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 methylphosphonate common 5245 2 MP abbreviation 5245 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 9 DC . 5245 2 2 10 CMR . 5245 2 3 11 RMP . 5245 2 4 12 RMP . 5245 2 5 13 RMP . 5245 2 6 14 CMR . 5245 2 7 15 RMP . 5245 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 5245 2 . CMR 2 2 5245 2 . RMP 3 3 5245 2 . RMP 4 4 5245 2 . RMP 5 5 5245 2 . CMR 6 6 5245 2 . RMP 7 7 5245 2 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 5245 _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 $MEP_1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Not applicable.' . . 5245 1 2 2 $MEP_2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Not applicable.' . . 5245 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 5245 _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 $MEP_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5245 1 2 2 $MEP_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5245 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CMR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CMR _Chem_comp.Entry_ID 5245 _Chem_comp.ID CMR _Chem_comp.Provenance . _Chem_comp.Name 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code CMR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-10-09 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CMR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 'C10 H16 N3 O6 P' _Chem_comp.Formula_weight 305.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 16:10:19 2011 ; _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 CP(=O)(O)OCC1C(CC(O1)N2C=CC(=NC2=O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 5245 CMR C[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5245 CMR C[P](O)(=O)OC[CH]1O[CH](C[CH]1O)N2C=CC(=NC2=O)N SMILES CACTVS 3.341 5245 CMR C[P@@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=NC2=O)N SMILES_CANONICAL CACTVS 3.341 5245 CMR HGVVWCDXVSXKJT-LKEWCRSYSA-N InChIKey InChI 1.03 5245 CMR InChI=1S/C10H16N3O6P/c1-20(16,17)18-5-7-6(14)4-9(19-7)13-3-2-8(11)12-10(13)15/h2-3,6-7,9,14H,4-5H2,1H3,(H,16,17)(H2,11,12,15)/t6-,7+,9+/m0/s1 InChI InChI 1.03 5245 CMR O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)C SMILES ACDLabs 10.04 5245 CMR 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-5'-O-[(S)-hydroxy(methyl)phosphoryl]cytidine 'SYSTEMATIC NAME' ACDLabs 10.04 5245 CMR '[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-methyl-phosphinic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5245 CMR 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 . . S 0 . . . . no no . . . . 1.831 . -4.111 . -9.307 . -3.957 -1.699 3.179 1 . 5245 CMR CMP . CMP . . C . . N 0 . . . . no no . . . . 0.915 . -2.570 . -9.146 . -5.108 -0.340 3.138 2 . 5245 CMR OP1 . OP1 . . O . . N 0 . . . . no no . . . . 1.262 . -5.135 . -10.161 . -4.267 -2.721 4.233 3 . 5245 CMR O5' . O5' . . O . . N 0 . . . . no no . . . . 2.079 . -4.828 . -7.884 . -2.493 -1.028 3.315 4 . 5245 CMR C5' . C5' . . C . . N 0 . . . . no no . . . . 2.720 . -6.096 . -7.842 . -2.005 -0.136 2.327 5 . 5245 CMR C4' . C4' . . C . . R 0 . . . . no no . . . . 2.738 . -6.727 . -6.446 . -0.611 0.328 2.728 6 . 5245 CMR O4' . O4' . . O . . N 0 . . . . no no . . . . 3.555 . -5.962 . -5.577 . 0.247 -0.829 2.764 7 . 5245 CMR C1' . C1' . . C . . R 0 . . . . no no . . . . 2.919 . -5.808 . -4.323 . 1.157 -0.778 1.657 8 . 5245 CMR N1 . N1 . . N . . N 0 . . . . no no . . . . 3.357 . -4.491 . -3.765 . 1.164 -2.047 0.989 9 . 5245 CMR C6 . C6 . . C . . N 0 . . . . no no . . . . 3.271 . -3.366 . -4.550 . -0.008 -2.785 0.956 10 . 5245 CMR C5 . C5 . . C . . N 0 . . . . no no . . . . 3.853 . -2.204 . -4.167 . -0.094 -3.972 0.359 11 . 5245 CMR C4 . C4 . . C . . N 0 . . . . no no . . . . 4.512 . -2.192 . -2.905 . 1.147 -4.479 -0.282 12 . 5245 CMR N4 . N4 . . N . . N 0 . . . . no no . . . . 5.121 . -1.100 . -2.510 . 1.101 -5.702 -0.910 13 . 5245 CMR N3 . N3 . . N . . N 0 . . . . no no . . . . 4.567 . -3.251 . -2.102 . 2.260 -3.794 -0.259 14 . 5245 CMR C2 . C2 . . C . . N 0 . . . . no no . . . . 4.007 . -4.421 . -2.518 . 2.328 -2.561 0.367 15 . 5245 CMR O2 . O2 . . O . . N 0 . . . . no no . . . . 4.093 . -5.393 . -1.756 . 3.386 -1.929 0.379 16 . 5245 CMR C3' . C3' . . C . . S 0 . . . . no no . . . . 1.338 . -6.854 . -5.828 . 0.008 1.286 1.720 17 . 5245 CMR C2' . C2' . . C . . N 0 . . . . no no . . . . 1.422 . -5.893 . -4.640 . 0.710 0.360 0.754 18 . 5245 CMR O3' . O3' . . O . . N 0 . . . . no no . . . . 1.138 . -8.219 . -5.484 . 0.965 2.121 2.368 19 . 5245 CMR OP3 . OP3 . . O . . N 0 . . . . no yes . . . . . . . . . . -3.994 -2.278 1.669 20 . 5245 CMR HMP1 . HMP1 . . H . . N 0 . . . . no no . . . . -0.097 . -2.783 . -8.833 . -5.310 0.012 4.153 21 . 5245 CMR HMP2 . HMP2 . . H . . N 0 . . . . no no . . . . 1.394 . -1.941 . -8.409 . -4.692 0.486 2.554 22 . 5245 CMR HMP3 . HMP3 . . H . . N 0 . . . . no no . . . . 0.897 . -2.060 . -10.097 . -6.048 -0.658 2.680 23 . 5245 CMR H5' . H5' . . H . . N 0 . . . . no no . . . . 2.196 . -6.777 . -8.512 . -1.971 -0.654 1.366 24 . 5245 CMR H5'' . H5'' . . H . . N 0 . . . . no no . . . . 3.748 . -5.992 . -8.194 . -2.683 0.718 2.254 25 . 5245 CMR H4' . H4' . . H . . N 0 . . . . no no . . . . 3.180 . -7.721 . -6.539 . -0.644 0.753 3.736 26 . 5245 CMR H1' . H1' . . H . . N 0 . . . . no no . . . . 3.197 . -6.639 . -3.665 . 2.163 -0.604 2.054 27 . 5245 CMR H6 . H6 . . H . . N 0 . . . . no no . . . . 2.765 . -3.445 . -5.504 . -0.867 -2.341 1.449 28 . 5245 CMR H5 . H5 . . H . . N 0 . . . . no no . . . . 3.785 . -1.334 . -4.803 . -1.005 -4.554 0.330 29 . 5245 CMR H41 . H41 . . H . . N 0 . . . . no no . . . . 5.499 . -1.088 . -1.569 . 0.349 -6.310 -0.691 30 . 5245 CMR H42 . H42 . . H . . N 0 . . . . no no . . . . 5.155 . -0.268 . -3.092 . 1.822 -5.923 -1.553 31 . 5245 CMR H3' . H3' . . H . . N 0 . . . . no no . . . . 0.571 . -6.532 . -6.534 . -0.722 1.941 1.236 32 . 5245 CMR H2' . H2' . . H . . N 0 . . . . no no . . . . 0.854 . -6.255 . -3.789 . -0.003 -0.001 0.003 33 . 5245 CMR H2'' . H2'' . . H . . N 0 . . . . no no . . . . 1.037 . -4.923 . -4.952 . 1.556 0.818 0.232 34 . 5245 CMR HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 0.272 . -8.298 . -5.102 . 0.743 3.042 2.146 35 . 5245 CMR HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 0.484 . -0.813 . -0.085 . -3.480 -3.087 1.458 36 . 5245 CMR 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 P CMP no N 1 . 5245 CMR 2 . DOUB P OP1 no N 2 . 5245 CMR 3 . SING P O5' no N 3 . 5245 CMR 4 . SING P OP3 no N 4 . 5245 CMR 5 . SING CMP HMP1 no N 5 . 5245 CMR 6 . SING CMP HMP2 no N 6 . 5245 CMR 7 . SING CMP HMP3 no N 7 . 5245 CMR 8 . SING O5' C5' no N 8 . 5245 CMR 9 . SING C5' C4' no N 9 . 5245 CMR 10 . SING C5' H5' no N 10 . 5245 CMR 11 . SING C5' H5'' no N 11 . 5245 CMR 12 . SING C4' O4' no N 12 . 5245 CMR 13 . SING C4' C3' no N 13 . 5245 CMR 14 . SING C4' H4' no N 14 . 5245 CMR 15 . SING O4' C1' no N 15 . 5245 CMR 16 . SING C1' N1 no N 16 . 5245 CMR 17 . SING C1' C2' no N 17 . 5245 CMR 18 . SING C1' H1' no N 18 . 5245 CMR 19 . SING N1 C6 no N 19 . 5245 CMR 20 . SING N1 C2 no N 20 . 5245 CMR 21 . DOUB C6 C5 no N 21 . 5245 CMR 22 . SING C6 H6 no N 22 . 5245 CMR 23 . SING C5 C4 no N 23 . 5245 CMR 24 . SING C5 H5 no N 24 . 5245 CMR 25 . SING C4 N4 no N 25 . 5245 CMR 26 . DOUB C4 N3 no N 26 . 5245 CMR 27 . SING N4 H41 no N 27 . 5245 CMR 28 . SING N4 H42 no N 28 . 5245 CMR 29 . SING N3 C2 no N 29 . 5245 CMR 30 . DOUB C2 O2 no N 30 . 5245 CMR 31 . SING C3' C2' no N 31 . 5245 CMR 32 . SING C3' O3' no N 32 . 5245 CMR 33 . SING C3' H3' no N 33 . 5245 CMR 34 . SING C2' H2' no N 34 . 5245 CMR 35 . SING C2' H2'' no N 35 . 5245 CMR 36 . SING O3' HO3' no N 36 . 5245 CMR 37 . SING OP3 HOP3 no N 37 . 5245 CMR stop_ save_ save_chem_comp_RMP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RMP _Chem_comp.Entry_ID 5245 _Chem_comp.ID RMP _Chem_comp.Provenance . _Chem_comp.Name 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code RMP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-10-09 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code RMP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H16 N5 O5 P' _Chem_comp.Formula_weight 329.249 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 16:11:56 2011 ; _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 CP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O SMILES 'OpenEye OEToolkits' 1.5.0 5245 RMP C[P@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5245 RMP C[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23 SMILES CACTVS 3.341 5245 RMP C[P@@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.341 5245 RMP InChI=1S/C11H16N5O5P/c1-22(18,19)20-3-7-6(17)2-8(21-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17H,2-3H2,1H3,(H,18,19)(H2,12,13,14)/t6-,7+,8+/m0/s1 InChI InChI 1.03 5245 RMP O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)CC3O)C SMILES ACDLabs 10.04 5245 RMP YNCYIAAXFUCITC-XLPZGREQSA-N InChIKey InChI 1.03 5245 RMP 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-5'-O-[(S)-hydroxy(methyl)phosphoryl]adenosine 'SYSTEMATIC NAME' ACDLabs 10.04 5245 RMP '[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-methyl-phosphinic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5245 RMP 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 . . S 0 . . . . no no . . . . -10.665 . 1.432 . -2.865 . 3.084 5.145 -3.460 1 . 5245 RMP CMP . CMP . . C . . N 0 . . . . no no . . . . -12.164 . 2.349 . -3.080 . 2.991 4.815 -5.208 2 . 5245 RMP OP1 . OP1 . . O . . N 0 . . . . no no . . . . -10.746 . 0.382 . -3.900 . 1.950 5.981 -2.942 3 . 5245 RMP O5' . O5' . . O . . N 0 . . . . no no . . . . -9.308 . 2.220 . -3.081 . 3.235 3.702 -2.745 4 . 5245 RMP C5' . C5' . . C . . N 0 . . . . no no . . . . -8.954 . 3.292 . -2.271 . 2.240 2.706 -2.896 5 . 5245 RMP C4' . C4' . . C . . R 0 . . . . no no . . . . -7.624 . 3.888 . -2.642 . 2.219 1.846 -1.646 6 . 5245 RMP O4' . O4' . . O . . N 0 . . . . no no . . . . -6.624 . 2.922 . -2.395 . 1.879 2.654 -0.508 7 . 5245 RMP C1' . C1' . . C . . R 0 . . . . no no . . . . -5.678 . 2.910 . -3.436 . 1.171 1.827 0.433 8 . 5245 RMP N9 . N9 . . N . . N 0 . . . . yes no . . . . -5.012 . 1.595 . -3.539 . -0.077 2.488 0.819 9 . 5245 RMP C8 . C8 . . C . . N 0 . . . . yes no . . . . -5.566 . 0.349 . -3.622 . -0.847 3.294 0.021 10 . 5245 RMP N7 . N7 . . N . . N 0 . . . . yes no . . . . -4.713 . -0.638 . -3.667 . -1.913 3.746 0.647 11 . 5245 RMP C5 . C5 . . C . . N 0 . . . . yes no . . . . -3.493 . 0.014 . -3.644 . -1.833 3.210 1.908 12 . 5245 RMP C6 . C6 . . C . . N 0 . . . . yes no . . . . -2.153 . -0.432 . -3.618 . -2.655 3.315 3.026 13 . 5245 RMP N6 . N6 . . N . . N 0 . . . . no no . . . . -1.787 . -1.703 . -3.677 . -3.826 4.091 2.985 14 . 5245 RMP N1 . N1 . . N . . N 0 . . . . yes no . . . . -1.162 . 0.460 . -3.552 . -2.313 2.657 4.159 15 . 5245 RMP C2 . C2 . . C . . N 0 . . . . yes no . . . . -1.472 . 1.742 . -3.510 . -1.173 1.925 4.138 16 . 5245 RMP N3 . N3 . . N . . N 0 . . . . yes no . . . . -2.678 . 2.302 . -3.508 . -0.299 1.747 3.123 17 . 5245 RMP C4 . C4 . . C . . N 0 . . . . yes no . . . . -3.662 . 1.372 . -3.584 . -0.699 2.425 2.036 18 . 5245 RMP C3' . C3' . . C . . S 0 . . . . no no . . . . -7.470 . 4.320 . -4.105 . 1.177 0.741 -1.684 19 . 5245 RMP C2' . C2' . . C . . N 0 . . . . no no . . . . -6.480 . 3.287 . -4.659 . 0.970 0.461 -0.212 20 . 5245 RMP O3' . O3' . . O . . N 0 . . . . no no . . . . -6.948 . 5.633 . -4.096 . 1.636 -0.408 -2.366 21 . 5245 RMP OP3 . OP3 . . O . . N 0 . . . . no yes . . . . . . . . . . 4.547 5.805 -3.261 22 . 5245 RMP HMP1 . HMP1 . . H . . N 0 . . . . no no . . . . -12.622 . 2.539 . -2.098 . 3.311 5.694 -5.773 23 . 5245 RMP HMP2 . HMP2 . . H . . N 0 . . . . no no . . . . -11.940 . 3.307 . -3.572 . 3.639 3.974 -5.466 24 . 5245 RMP HMP3 . HMP3 . . H . . N 0 . . . . no no . . . . -12.861 . 1.770 . -3.704 . 1.964 4.569 -5.489 25 . 5245 RMP H5' . H5' . . H . . N 0 . . . . no no . . . . -8.894 . 2.965 . -1.252 . 1.270 3.186 -3.037 26 . 5245 RMP H5'' . H5'' . . H . . N 0 . . . . no no . . . . -9.697 . 4.066 . -2.356 . 2.475 2.094 -3.768 27 . 5245 RMP H4' . H4' . . H . . N 0 . . . . no no . . . . -7.475 . 4.741 . -1.989 . 3.224 1.436 -1.487 28 . 5245 RMP H1' . H1' . . H . . N 0 . . . . no no . . . . -4.920 . 3.682 . -3.261 . 1.753 1.756 1.357 29 . 5245 RMP H8 . H8 . . H . . N 0 . . . . no no . . . . -6.633 . 0.220 . -3.611 . -0.579 3.514 -1.004 30 . 5245 RMP H61 . H61 . . H . . N 0 . . . . no no . . . . -0.825 . -1.950 . -3.597 . -4.674 3.685 2.637 31 . 5245 RMP H62 . H62 . . H . . N 0 . . . . no no . . . . -2.500 . -2.392 . -3.713 . -3.779 5.065 3.215 32 . 5245 RMP H2 . H2 . . H . . N 0 . . . . no no . . . . -0.637 . 2.413 . -3.471 . -0.929 1.412 5.062 33 . 5245 RMP H3' . H3' . . H . . N 0 . . . . no no . . . . -8.411 . 4.280 . -4.616 . 0.241 1.086 -2.140 34 . 5245 RMP H2' . H2' . . H . . N 0 . . . . no no . . . . -7.020 . 2.429 . -4.992 . -0.002 0.004 0.001 35 . 5245 RMP H2'' . H2'' . . H . . N 0 . . . . no no . . . . -5.860 . 3.666 . -5.438 . 1.736 -0.240 0.147 36 . 5245 RMP HO3' . HO3' . . H . . N 0 . . . . no yes . . . . -6.831 . 5.922 . -3.198 . 1.809 -0.135 -3.280 37 . 5245 RMP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . . . . . . . 4.626 6.639 -2.750 38 . 5245 RMP 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 P CMP no N 1 . 5245 RMP 2 . DOUB P OP1 no N 2 . 5245 RMP 3 . SING P O5' no N 3 . 5245 RMP 4 . SING P OP3 no N 4 . 5245 RMP 5 . SING CMP HMP1 no N 5 . 5245 RMP 6 . SING CMP HMP2 no N 6 . 5245 RMP 7 . SING CMP HMP3 no N 7 . 5245 RMP 8 . SING O5' C5' no N 8 . 5245 RMP 9 . SING C5' C4' no N 9 . 5245 RMP 10 . SING C5' H5' no N 10 . 5245 RMP 11 . SING C5' H5'' no N 11 . 5245 RMP 12 . SING C4' O4' no N 12 . 5245 RMP 13 . SING C4' C3' no N 13 . 5245 RMP 14 . SING C4' H4' no N 14 . 5245 RMP 15 . SING O4' C1' no N 15 . 5245 RMP 16 . SING C1' N9 no N 16 . 5245 RMP 17 . SING C1' C2' no N 17 . 5245 RMP 18 . SING C1' H1' no N 18 . 5245 RMP 19 . SING N9 C8 yes N 19 . 5245 RMP 20 . SING N9 C4 yes N 20 . 5245 RMP 21 . DOUB C8 N7 yes N 21 . 5245 RMP 22 . SING C8 H8 no N 22 . 5245 RMP 23 . SING N7 C5 yes N 23 . 5245 RMP 24 . DOUB C5 C6 yes N 24 . 5245 RMP 25 . SING C5 C4 yes N 25 . 5245 RMP 26 . SING C6 N6 no N 26 . 5245 RMP 27 . SING C6 N1 yes N 27 . 5245 RMP 28 . SING N6 H61 no N 28 . 5245 RMP 29 . SING N6 H62 no N 29 . 5245 RMP 30 . DOUB N1 C2 yes N 30 . 5245 RMP 31 . SING C2 N3 yes N 31 . 5245 RMP 32 . SING C2 H2 no N 32 . 5245 RMP 33 . DOUB N3 C4 yes N 33 . 5245 RMP 34 . SING C3' C2' no N 34 . 5245 RMP 35 . SING C3' O3' no N 35 . 5245 RMP 36 . SING C3' H3' no N 36 . 5245 RMP 37 . SING C2' H2' no N 37 . 5245 RMP 38 . SING C2' H2'' no N 38 . 5245 RMP 39 . SING O3' HO3' no N 39 . 5245 RMP 40 . SING OP3 HOP3 no N 40 . 5245 RMP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5245 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 methylphosphonate . . . 1 $MEP_1 . . 1.8 . . mM . . . . 5245 1 2 methylphosphonate . . . 2 $MEP_2 . . 1.8 . . mM . . . . 5245 1 3 NaCl . . . . . . . 100 . . mM . . . . 5245 1 4 phosphate . . . . . . . 10 . . mM . . . . 5245 1 5 EDTA . . . . . . . 0.1 . . mM . . . . 5245 1 6 H2O . . . . . . . 90 . . % . . . . 5245 1 7 D2O . . . . . . . 10 . . % . . . . 5245 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5245 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 methylphosphonate . . . 1 $MEP_1 . . 1.8 . . mM . . . . 5245 2 2 methylphosphonate . . . 2 $MEP_2 . . 1.8 . . mM . . . . 5245 2 3 NaCl . . . . . . . 100 . . mM . . . . 5245 2 4 phosphate . . . . . . . 10 . . mM . . . . 5245 2 5 EDTA . . . . . . . 0.1 . . mM . . . . 5245 2 6 D2O . . . . . . . 100 . . % . . . . 5245 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5245 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 5245 1 pH 7.0 0.1 n/a 5245 1 pressure 1 . atm 5245 1 temperature 298 1 K 5245 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5245 _Software.ID 1 _Software.Name VNMR _Software.Version 5.1 _Software.Details varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5245 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5245 _Software.ID 2 _Software.Name AMBER _Software.Version 5.0 _Software.Details UCSF loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5245 2 stop_ save_ save_MORASS _Software.Sf_category software _Software.Sf_framecode MORASS _Software.Entry_ID 5245 _Software.ID 3 _Software.Name MORASS _Software.Version 2.0 _Software.Details 'Post, Meadows, Gorenstein' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5245 3 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 5245 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5245 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5245 _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 NMR_spectrometer_1 Varian UNITYplus . 400 . . . 5245 1 2 NMR_spectrometer_2 Varian UNITYplus . 750 . . . 5245 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 5245 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5245 1 2 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5245 1 3 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5245 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5245 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5245 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5245 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5245 _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 0.0 internal direct 1.0 . . . . . . . . . 5245 1 P 31 'phosphoric acid (85%)' phosphate . . . . ppm 0.0 external direct 1.0 . . . . . . . . . 5245 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5245 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5245 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H6 H 1 7.63 0.05 . 1 . . . . . . . . 5245 1 2 . 1 1 1 1 DT H71 H 1 1.79 0.05 . 1 . . . . . . . . 5245 1 3 . 1 1 1 1 DT H72 H 1 1.79 0.05 . 1 . . . . . . . . 5245 1 4 . 1 1 1 1 DT H73 H 1 1.79 0.05 . 1 . . . . . . . . 5245 1 5 . 1 1 1 1 DT H1' H 1 5.84 0.05 . 1 . . . . . . . . 5245 1 6 . 1 1 1 1 DT H2' H 1 2.44 0.05 . 1 . . . . . . . . 5245 1 7 . 1 1 1 1 DT H2'' H 1 2.25 0.05 . 1 . . . . . . . . 5245 1 8 . 1 1 1 1 DT H3' H 1 4.86 0.05 . 1 . . . . . . . . 5245 1 9 . 1 1 1 1 DT H4' H 1 4.22 0.05 . 1 . . . . . . . . 5245 1 10 . 1 1 2 2 DG H8 H 1 8.09 0.05 . 1 . . . . . . . . 5245 1 11 . 1 1 2 2 DG H1' H 1 6.13 0.05 . 1 . . . . . . . . 5245 1 12 . 1 1 2 2 DG H2' H 1 2.93 0.05 . 1 . . . . . . . . 5245 1 13 . 1 1 2 2 DG H2'' H 1 2.78 0.05 . 1 . . . . . . . . 5245 1 14 . 1 1 2 2 DG H3' H 1 5.02 0.05 . 1 . . . . . . . . 5245 1 15 . 1 1 2 2 DG H4' H 1 4.45 0.05 . 1 . . . . . . . . 5245 1 16 . 1 1 2 2 DG P P 31 -0.73 0.1 . 1 . . . . . . . . 5245 1 17 . 1 1 3 3 DT H6 H 1 7.44 0.05 . 1 . . . . . . . . 5245 1 18 . 1 1 3 3 DT H71 H 1 1.43 0.05 . 1 . . . . . . . . 5245 1 19 . 1 1 3 3 DT H72 H 1 1.43 0.05 . 1 . . . . . . . . 5245 1 20 . 1 1 3 3 DT H73 H 1 1.43 0.05 . 1 . . . . . . . . 5245 1 21 . 1 1 3 3 DT H1' H 1 6.22 0.05 . 1 . . . . . . . . 5245 1 22 . 1 1 3 3 DT H2' H 1 2.69 0.05 . 1 . . . . . . . . 5245 1 23 . 1 1 3 3 DT H2'' H 1 2.37 0.05 . 1 . . . . . . . . 5245 1 24 . 1 1 3 3 DT H3' H 1 4.95 0.05 . 1 . . . . . . . . 5245 1 25 . 1 1 3 3 DT H4' H 1 4.37 0.05 . 1 . . . . . . . . 5245 1 26 . 1 1 3 3 DT P P 31 -1.03 0.1 . 5 . . . . . . . . 5245 1 27 . 1 1 4 4 DT H6 H 1 7.58 0.05 . 1 . . . . . . . . 5245 1 28 . 1 1 4 4 DT H71 H 1 1.67 0.05 . 1 . . . . . . . . 5245 1 29 . 1 1 4 4 DT H72 H 1 1.67 0.05 . 1 . . . . . . . . 5245 1 30 . 1 1 4 4 DT H73 H 1 1.67 0.05 . 1 . . . . . . . . 5245 1 31 . 1 1 4 4 DT H1' H 1 6.19 0.05 . 1 . . . . . . . . 5245 1 32 . 1 1 4 4 DT H2' H 1 2.65 0.05 . 1 . . . . . . . . 5245 1 33 . 1 1 4 4 DT H2'' H 1 2.27 0.05 . 1 . . . . . . . . 5245 1 34 . 1 1 4 4 DT H3' H 1 4.94 0.05 . 1 . . . . . . . . 5245 1 35 . 1 1 4 4 DT H4' H 1 4.23 0.05 . 1 . . . . . . . . 5245 1 36 . 1 1 4 4 DT P P 31 -1.24 0.1 . 1 . . . . . . . . 5245 1 37 . 1 1 5 5 DT H6 H 1 7.38 0.05 . 1 . . . . . . . . 5245 1 38 . 1 1 5 5 DT H71 H 1 1.74 0.05 . 1 . . . . . . . . 5245 1 39 . 1 1 5 5 DT H72 H 1 1.74 0.05 . 1 . . . . . . . . 5245 1 40 . 1 1 5 5 DT H73 H 1 1.74 0.05 . 1 . . . . . . . . 5245 1 41 . 1 1 5 5 DT H1' H 1 5.80 0.05 . 1 . . . . . . . . 5245 1 42 . 1 1 5 5 DT H2' H 1 2.35 0.05 . 1 . . . . . . . . 5245 1 43 . 1 1 5 5 DT H2'' H 1 2.06 0.05 . 1 . . . . . . . . 5245 1 44 . 1 1 5 5 DT H3' H 1 4.88 0.05 . 1 . . . . . . . . 5245 1 45 . 1 1 5 5 DT H4' H 1 4.12 0.05 . 1 . . . . . . . . 5245 1 46 . 1 1 5 5 DT P P 31 -0.89 0.1 . 1 . . . . . . . . 5245 1 47 . 1 1 6 6 DG H8 H 1 7.93 0.05 . 1 . . . . . . . . 5245 1 48 . 1 1 6 6 DG H1' H 1 5.51 0.05 . 1 . . . . . . . . 5245 1 49 . 1 1 6 6 DG H2' H 1 2.69 0.05 . 1 . . . . . . . . 5245 1 50 . 1 1 6 6 DG H2'' H 1 2.69 0.05 . 1 . . . . . . . . 5245 1 51 . 1 1 6 6 DG H3' H 1 5.01 0.05 . 1 . . . . . . . . 5245 1 52 . 1 1 6 6 DG H4' H 1 4.37 0.05 . 1 . . . . . . . . 5245 1 53 . 1 1 6 6 DG P P 31 -1.31 0.1 . 1 . . . . . . . . 5245 1 54 . 1 1 7 7 DG H8 H 1 7.87 0.05 . 1 . . . . . . . . 5245 1 55 . 1 1 7 7 DG H1' H 1 6.07 0.05 . 1 . . . . . . . . 5245 1 56 . 1 1 7 7 DG H2' H 1 2.68 0.05 . 1 . . . . . . . . 5245 1 57 . 1 1 7 7 DG H2'' H 1 2.61 0.05 . 1 . . . . . . . . 5245 1 58 . 1 1 7 7 DG H3' H 1 4.97 0.05 . 1 . . . . . . . . 5245 1 59 . 1 1 7 7 DG H4' H 1 4.42 0.05 . 1 . . . . . . . . 5245 1 60 . 1 1 7 7 DG P P 31 -0.96 0.1 . 5 . . . . . . . . 5245 1 61 . 1 1 8 8 DC H5 H 1 5.85 0.05 . 1 . . . . . . . . 5245 1 62 . 1 1 8 8 DC H6 H 1 7.74 0.05 . 1 . . . . . . . . 5245 1 63 . 1 1 8 8 DC H1' H 1 6.22 0.05 . 1 . . . . . . . . 5245 1 64 . 1 1 8 8 DC H2' H 1 2.33 0.05 . 1 . . . . . . . . 5245 1 65 . 1 1 8 8 DC H2'' H 1 2.25 0.05 . 1 . . . . . . . . 5245 1 66 . 1 1 8 8 DC H3' H 1 4.55 0.05 . 1 . . . . . . . . 5245 1 67 . 1 1 8 8 DC H4' H 1 4.10 0.05 . 1 . . . . . . . . 5245 1 68 . 1 1 8 8 DC P P 31 -0.61 0.1 . 1 . . . . . . . . 5245 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5245 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5245 2 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 . 2 2 1 1 DC H5 H 1 5.86 0.05 . 1 . . . . . . . . 5245 2 2 . 2 2 1 1 DC H6 H 1 7.64 0.05 . 1 . . . . . . . . 5245 2 3 . 2 2 1 1 DC H1' H 1 5.97 0.05 . 1 . . . . . . . . 5245 2 4 . 2 2 1 1 DC H2' H 1 2.39 0.05 . 1 . . . . . . . . 5245 2 5 . 2 2 1 1 DC H2'' H 1 2.15 0.05 . 1 . . . . . . . . 5245 2 6 . 2 2 1 1 DC H3' H 1 5.01 0.05 . 1 . . . . . . . . 5245 2 7 . 2 2 1 1 DC H4' H 1 4.16 0.05 . 1 . . . . . . . . 5245 2 8 . 2 2 2 2 CMR H5 H 1 5.76 0.05 . 1 . . . . . . . . 5245 2 9 . 2 2 2 2 CMR H6 H 1 7.48 0.05 . 1 . . . . . . . . 5245 2 10 . 2 2 2 2 CMR H1' H 1 5.38 0.05 . 1 . . . . . . . . 5245 2 11 . 2 2 2 2 CMR H2' H 1 2.13 0.05 . 1 . . . . . . . . 5245 2 12 . 2 2 2 2 CMR H2'' H 1 2.03 0.05 . 1 . . . . . . . . 5245 2 13 . 2 2 2 2 CMR H3' H 1 5.06 0.05 . 1 . . . . . . . . 5245 2 14 . 2 2 2 2 CMR H4' H 1 4.19 0.05 . 1 . . . . . . . . 5245 2 15 . 2 2 2 2 CMR P P 31 35.74 0.1 . 1 . . . . . . . . 5245 2 16 . 2 2 3 3 RMP H2 H 1 7.67 0.05 . 1 . . . . . . . . 5245 2 17 . 2 2 3 3 RMP H8 H 1 8.28 0.05 . 1 . . . . . . . . 5245 2 18 . 2 2 3 3 RMP H1' H 1 5.87 0.05 . 1 . . . . . . . . 5245 2 19 . 2 2 3 3 RMP H2' H 1 2.90 0.05 . 1 . . . . . . . . 5245 2 20 . 2 2 3 3 RMP H2'' H 1 2.69 0.05 . 1 . . . . . . . . 5245 2 21 . 2 2 3 3 RMP H3' H 1 5.39 0.05 . 1 . . . . . . . . 5245 2 22 . 2 2 3 3 RMP H4' H 1 4.52 0.05 . 1 . . . . . . . . 5245 2 23 . 2 2 3 3 RMP P P 31 35.55 0.1 . 1 . . . . . . . . 5245 2 24 . 2 2 4 4 RMP H2 H 1 7.38 0.05 . 1 . . . . . . . . 5245 2 25 . 2 2 4 4 RMP H8 H 1 8.16 0.05 . 1 . . . . . . . . 5245 2 26 . 2 2 4 4 RMP H1' H 1 5.99 0.05 . 1 . . . . . . . . 5245 2 27 . 2 2 4 4 RMP H2' H 1 2.79 0.05 . 1 . . . . . . . . 5245 2 28 . 2 2 4 4 RMP H2'' H 1 2.75 0.05 . 1 . . . . . . . . 5245 2 29 . 2 2 4 4 RMP H3' H 1 5.28 0.05 . 1 . . . . . . . . 5245 2 30 . 2 2 4 4 RMP H4' H 1 4.55 0.05 . 1 . . . . . . . . 5245 2 31 . 2 2 4 4 RMP P P 31 35.92 0.1 . 1 . . . . . . . . 5245 2 32 . 2 2 5 5 RMP H2 H 1 7.21 0.05 . 1 . . . . . . . . 5245 2 33 . 2 2 5 5 RMP H8 H 1 8.04 0.05 . 1 . . . . . . . . 5245 2 34 . 2 2 5 5 RMP H1' H 1 6.07 0.05 . 1 . . . . . . . . 5245 2 35 . 2 2 5 5 RMP H2' H 1 2.71 0.05 . 1 . . . . . . . . 5245 2 36 . 2 2 5 5 RMP H2'' H 1 2.57 0.05 . 1 . . . . . . . . 5245 2 37 . 2 2 5 5 RMP H3' H 1 5.28 0.05 . 1 . . . . . . . . 5245 2 38 . 2 2 5 5 RMP H4' H 1 4.53 0.05 . 1 . . . . . . . . 5245 2 39 . 2 2 5 5 RMP P P 31 35.82 0.1 . 1 . . . . . . . . 5245 2 40 . 2 2 6 6 CMR H5 H 1 5.19 0.05 . 1 . . . . . . . . 5245 2 41 . 2 2 6 6 CMR H6 H 1 7.09 0.05 . 1 . . . . . . . . 5245 2 42 . 2 2 6 6 CMR H1' H 1 5.71 0.05 . 1 . . . . . . . . 5245 2 43 . 2 2 6 6 CMR H2' H 1 2.16 0.05 . 1 . . . . . . . . 5245 2 44 . 2 2 6 6 CMR H2'' H 1 1.74 0.05 . 1 . . . . . . . . 5245 2 45 . 2 2 6 6 CMR H3' H 1 4.98 0.05 . 1 . . . . . . . . 5245 2 46 . 2 2 6 6 CMR H4' H 1 4.29 0.05 . 1 . . . . . . . . 5245 2 47 . 2 2 6 6 CMR P P 31 35.48 0.1 . 1 . . . . . . . . 5245 2 48 . 2 2 7 7 RMP H8 H 1 8.12 0.05 . 1 . . . . . . . . 5245 2 49 . 2 2 7 7 RMP H1' H 1 6.29 0.05 . 1 . . . . . . . . 5245 2 50 . 2 2 7 7 RMP H2' H 1 2.66 0.05 . 1 . . . . . . . . 5245 2 51 . 2 2 7 7 RMP H2'' H 1 2.41 0.05 . 1 . . . . . . . . 5245 2 52 . 2 2 7 7 RMP H3' H 1 4.65 0.05 . 1 . . . . . . . . 5245 2 53 . 2 2 7 7 RMP H4' H 1 4.21 0.05 . 1 . . . . . . . . 5245 2 54 . 2 2 7 7 RMP P P 31 36.10 0.1 . 1 . . . . . . . . 5245 2 stop_ save_