data_4692 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4692 _Entry.Title ; SOLUTION STRUCTURE OF A HUMAN TELOMERE FRAGMENT ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-03-17 _Entry.Accession_date 2000-03-17 _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 A. Phan . T. . 4692 2 M. Gueron . . . 4692 3 J. Leroy . L. . 4692 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 4692 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 245 4692 '31P chemical shifts' 21 4692 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 3 . . 2012-09-13 . original BMRB 'update DNA residue of protonated Cytosine' 4692 2 . . 2010-07-15 . update BMRB 'update DNA residue label to two-letter code' 4692 1 . . 2001-03-02 . original author 'original release' 4692 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4692 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20328604 _Citation.DOI . _Citation.PubMed_ID 10860727 _Citation.Full_citation . _Citation.Title ; The solution structure and internal motions of a fragment of the cytidine-rich strand of the human telomere ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 299 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 123 _Citation.Page_last 144 _Citation.Year 2000 _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 A. Phan . T. . 4692 1 2 M. Gueron . . . 4692 1 3 J. Leroy . L. . 4692 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA solution structure' 4692 1 i-motif 4692 1 'interacting loops' 4692 1 'loop motions' 4692 1 NMR 4692 1 telomere 4692 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_telomere _Assembly.Sf_category assembly _Assembly.Sf_framecode system_telomere _Assembly.Entry_ID 4692 _Assembly.ID 1 _Assembly.Name 'TELOMERE FRAGMENT' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state '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 monomer 4692 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 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-3' 1 $telomere . . . native . . . . . 4692 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 1EL2 . . . . . . 4692 1 . PDB 1ELN . . . . . . 4692 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'TELOMERE FRAGMENT' system 4692 1 telomere abbreviation 4692 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_telomere _Entity.Sf_category entity _Entity.Sf_framecode telomere _Entity.Entry_ID 4692 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-3' _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 ; XXXTAAXCCTAACCCXAAXX XT ; _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 22 _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 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-3' common 4692 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 . CH . 4692 1 2 . CH . 4692 1 3 . CH . 4692 1 4 . DT . 4692 1 5 . DA . 4692 1 6 . DA . 4692 1 7 . 5MC . 4692 1 8 . DC . 4692 1 9 . DC . 4692 1 10 . DT . 4692 1 11 . DA . 4692 1 12 . DA . 4692 1 13 . DC . 4692 1 14 . DC . 4692 1 15 . DC . 4692 1 16 . DU . 4692 1 17 . DA . 4692 1 18 . DA . 4692 1 19 . CH . 4692 1 20 . CH . 4692 1 21 . CH . 4692 1 22 . DT . 4692 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 . CH 1 1 4692 1 . CH 2 2 4692 1 . CH 3 3 4692 1 . DT 4 4 4692 1 . DA 5 5 4692 1 . DA 6 6 4692 1 . 5MC 7 7 4692 1 . DC 8 8 4692 1 . DC 9 9 4692 1 . DT 10 10 4692 1 . DA 11 11 4692 1 . DA 12 12 4692 1 . DC 13 13 4692 1 . DC 14 14 4692 1 . DC 15 15 4692 1 . DU 16 16 4692 1 . DA 17 17 4692 1 . DA 18 18 4692 1 . CH 19 19 4692 1 . CH 20 20 4692 1 . CH 21 21 4692 1 . DT 22 22 4692 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4692 _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 $telomere . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'C-rich strand' . . 4692 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 4692 _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 $telomere . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4692 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5MC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5MC _Chem_comp.Entry_ID 4692 _Chem_comp.ID 5MC _Chem_comp.Provenance . _Chem_comp.Name 5-METHYLCYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 5MC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _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 5MC _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 C _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 O8 P' _Chem_comp.Formula_weight 337.223 _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 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 Aug 25 14:10:02 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 O=C1N=C(N)C(=CN1C2OC(C(O)C2O)COP(=O)(O)O)C SMILES ACDLabs 10.04 4692 5MC CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 4692 5MC CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N SMILES CACTVS 3.341 4692 5MC CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4692 5MC CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4692 5MC InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1 InChI InChI 1.03 4692 5MC NJQONZSFUKNYOY-JXOAFFINSA-N InChIKey InChI 1.03 4692 5MC 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 '5-methylcytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 4692 5MC '[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4692 5MC 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 . . N 0 . . . . no no . . . . 50.109 . -7.949 . 10.151 . 1.130 -0.100 -4.232 1 . 4692 5MC OP1 . OP1 . . O . . N 0 . . . . no no . . . . 48.717 . -7.449 . 10.362 . 1.708 1.219 -3.893 2 . 4692 5MC OP2 . OP2 . . O . . N 0 . . . . no no . . . . 51.024 . -8.102 . 11.312 . 2.287 -1.062 -4.803 3 . 4692 5MC OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 50.001 . -9.367 . 9.401 . -0.013 0.085 -5.351 4 . 4692 5MC O5' . O5' . . O . . N 0 . . . . no no . . . . 50.830 . -6.988 . 9.102 . 0.487 -0.759 -2.912 5 . 4692 5MC C5' . C5' . . C . . N 0 . . . . no no . . . . 52.244 . -6.857 . 9.086 . -0.528 0.136 -2.455 6 . 4692 5MC C4' . C4' . . C . . R 0 . . . . no no . . . . 52.679 . -6.121 . 7.845 . -1.182 -0.434 -1.196 7 . 4692 5MC O4' . O4' . . O . . N 0 . . . . no no . . . . 51.896 . -6.566 . 6.703 . -0.206 -0.572 -0.140 8 . 4692 5MC C3' . C3' . . C . . S 0 . . . . no no . . . . 52.401 . -4.635 . 7.876 . -2.231 0.553 -0.637 9 . 4692 5MC O3' . O3' . . O . . N 0 . . . . no no . . . . 53.401 . -3.947 . 8.602 . -3.545 0.178 -1.056 10 . 4692 5MC C2' . C2' . . C . . R 0 . . . . no no . . . . 52.458 . -4.287 . 6.398 . -2.092 0.421 0.897 11 . 4692 5MC O2' . O2' . . O . . N 0 . . . . no no . . . . 53.767 . -4.152 . 5.882 . -3.317 -0.036 1.473 12 . 4692 5MC C1' . C1' . . C . . R 0 . . . . no no . . . . 51.743 . -5.489 . 5.790 . -0.974 -0.627 1.082 13 . 4692 5MC N1 . N1 . . N . . N 0 . . . . no no . . . . 50.312 . -5.198 . 5.627 . -0.131 -0.278 2.228 14 . 4692 5MC C2 . C2 . . C . . N 0 . . . . no no . . . . 49.938 . -4.219 . 4.708 . 0.505 0.906 2.255 15 . 4692 5MC O2 . O2 . . O . . N 0 . . . . no no . . . . 50.821 . -3.604 . 4.096 . 0.374 1.678 1.320 16 . 4692 5MC N3 . N3 . . N . . N 0 . . . . no no . . . . 48.631 . -3.956 . 4.514 . 1.277 1.249 3.285 17 . 4692 5MC C4 . C4 . . C . . N 0 . . . . no no . . . . 47.714 . -4.612 . 5.212 . 1.432 0.430 4.317 18 . 4692 5MC N4 . N4 . . N . . N 0 . . . . no no . . . . 46.430 . -4.333 . 4.969 . 2.231 0.794 5.375 19 . 4692 5MC C5 . C5 . . C . . N 0 . . . . no no . . . . 48.064 . -5.586 . 6.182 . 0.782 -0.821 4.318 20 . 4692 5MC C6 . C6 . . C . . N 0 . . . . no no . . . . 49.363 . -5.859 . 6.349 . 0.001 -1.155 3.263 21 . 4692 5MC CM5 . CM5 . . C . . N 0 . . . . no no . . . . 46.991 . -6.163 . 7.045 . 0.949 -1.769 5.477 22 . 4692 5MC HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 51.909 . -8.419 . 11.177 . 2.645 -0.632 -5.592 23 . 4692 5MC HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 50.886 . -9.684 . 9.266 . -0.362 -0.795 -5.542 24 . 4692 5MC H5' . H5' . . H . . N 0 . . . . no no . . . . 52.629 . -6.375 . 10.014 . -1.281 0.258 -3.233 25 . 4692 5MC H5'' . H5'' . . H . . N 0 . . . . no no . . . . 52.756 . -7.842 . 9.189 . -0.082 1.104 -2.226 26 . 4692 5MC H4' . H4' . . H . . N 0 . . . . no no . . . . 53.773 . -6.324 . 7.781 . -1.646 -1.396 -1.412 27 . 4692 5MC H3' . H3' . . H . . N 0 . . . . no no . . . . 51.441 . -4.358 . 8.372 . -2.005 1.570 -0.957 28 . 4692 5MC HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 53.226 . -3.013 . 8.621 . -4.154 0.828 -0.679 29 . 4692 5MC H2' . H2' . . H . . N 0 . . . . no no . . . . 52.005 . -3.293 . 6.172 . -1.797 1.374 1.337 30 . 4692 5MC HO2' . HO2' . . H . . N 0 . . . . no no . . . . 53.802 . -3.934 . 4.957 . -3.987 0.631 1.272 31 . 4692 5MC H1' . H1' . . H . . N 0 . . . . no no . . . . 52.170 . -5.734 . 4.789 . -1.403 -1.620 1.215 32 . 4692 5MC HN41 . HN41 . . H . . N 0 . . . . no no . . . . 45.724 . -4.837 . 5.505 . 2.683 1.653 5.369 33 . 4692 5MC HN42 . HN42 . . H . . N 0 . . . . no no . . . . 46.243 . -4.452 . 3.973 . 2.343 0.194 6.129 34 . 4692 5MC H6 . H6 . . H . . N 0 . . . . no no . . . . 49.651 . -6.630 . 7.082 . -0.509 -2.106 3.242 35 . 4692 5MC HM51 . HM51 . . H . . N 0 . . . . no no . . . . 47.266 . -6.928 . 7.807 . 1.610 -1.322 6.220 36 . 4692 5MC HM52 . HM52 . . H . . N 0 . . . . no no . . . . 46.449 . -5.329 . 7.551 . -0.023 -1.966 5.928 37 . 4692 5MC HM53 . HM53 . . H . . N 0 . . . . no no . . . . 46.188 . -6.578 . 6.391 . 1.381 -2.705 5.122 38 . 4692 5MC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 4692 5MC 2 . SING P OP2 no N 2 . 4692 5MC 3 . SING P OP3 no N 3 . 4692 5MC 4 . SING P O5' no N 4 . 4692 5MC 5 . SING OP2 HOP2 no N 5 . 4692 5MC 6 . SING OP3 HOP3 no N 6 . 4692 5MC 7 . SING O5' C5' no N 7 . 4692 5MC 8 . SING C5' C4' no N 8 . 4692 5MC 9 . SING C5' H5' no N 9 . 4692 5MC 10 . SING C5' H5'' no N 10 . 4692 5MC 11 . SING C4' O4' no N 11 . 4692 5MC 12 . SING C4' C3' no N 12 . 4692 5MC 13 . SING C4' H4' no N 13 . 4692 5MC 14 . SING O4' C1' no N 14 . 4692 5MC 15 . SING C3' O3' no N 15 . 4692 5MC 16 . SING C3' C2' no N 16 . 4692 5MC 17 . SING C3' H3' no N 17 . 4692 5MC 18 . SING O3' HO3' no N 18 . 4692 5MC 19 . SING C2' O2' no N 19 . 4692 5MC 20 . SING C2' C1' no N 20 . 4692 5MC 21 . SING C2' H2' no N 21 . 4692 5MC 22 . SING O2' HO2' no N 22 . 4692 5MC 23 . SING C1' N1 no N 23 . 4692 5MC 24 . SING C1' H1' no N 24 . 4692 5MC 25 . SING N1 C2 no N 25 . 4692 5MC 26 . SING N1 C6 no N 26 . 4692 5MC 27 . DOUB C2 O2 no N 27 . 4692 5MC 28 . SING C2 N3 no N 28 . 4692 5MC 29 . DOUB N3 C4 no N 29 . 4692 5MC 30 . SING C4 N4 no N 30 . 4692 5MC 31 . SING C4 C5 no N 31 . 4692 5MC 32 . SING N4 HN41 no N 32 . 4692 5MC 33 . SING N4 HN42 no N 33 . 4692 5MC 34 . DOUB C5 C6 no N 34 . 4692 5MC 35 . SING C5 CM5 no N 35 . 4692 5MC 36 . SING C6 H6 no N 36 . 4692 5MC 37 . SING CM5 HM51 no N 37 . 4692 5MC 38 . SING CM5 HM52 no N 38 . 4692 5MC 39 . SING CM5 HM53 no N 39 . 4692 5MC stop_ save_ save_chem_comp_DU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DU _Chem_comp.Entry_ID 4692 _Chem_comp.ID DU _Chem_comp.Provenance . _Chem_comp.Name 2'-DEOXYURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-06-01 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code DU _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 . _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 N2 O8 P' _Chem_comp.Formula_weight 308.182 _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 PDBJ _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 Aug 25 14:16:00 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 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 4692 DU O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 4692 DU O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 4692 DU C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4692 DU C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4692 DU InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 InChI InChI 1.03 4692 DU JSRLJPSBLDHEIO-SHYZEUOFSA-N InChIKey InChI 1.03 4692 DU 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'-uridylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4692 DU '[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4692 DU 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 . . O . . N 0 . . . . no yes . . . . . . . . . . -3.912 -2.311 1.636 1 . 4692 DU P . P . . P . . N 0 . . . . no no . . . . 12.190 . -12.289 . 0.399 . -3.968 -1.665 3.118 2 . 4692 DU OP1 . OP1 . . O . . N 0 . . . . no no . . . . 12.477 . -13.576 . -0.294 . -4.406 -2.599 4.208 3 . 4692 DU OP2 . OP2 . . O . . N 0 . . . . no no . . . . 13.315 . -11.490 . 0.952 . -4.901 -0.360 2.920 4 . 4692 DU O5' . O5' . . O . . N 0 . . . . no no . . . . 11.149 . -12.592 . 1.572 . -2.493 -1.028 3.315 5 . 4692 DU C5' . C5' . . C . . N 0 . . . . no no . . . . 10.832 . -11.580 . 2.548 . -2.005 -0.136 2.327 6 . 4692 DU C4' . C4' . . C . . R 0 . . . . no no . . . . 10.441 . -12.214 . 3.863 . -0.611 0.328 2.728 7 . 4692 DU O4' . O4' . . O . . N 0 . . . . no no . . . . 9.125 . -12.814 . 3.763 . 0.247 -0.829 2.764 8 . 4692 DU C3' . C3' . . C . . S 0 . . . . no no . . . . 11.363 . -13.310 . 4.399 . 0.008 1.286 1.720 9 . 4692 DU O3' . O3' . . O . . N 0 . . . . no no . . . . 11.383 . -13.192 . 5.818 . 0.965 2.121 2.368 10 . 4692 DU C2' . C2' . . C . . N 0 . . . . no no . . . . 10.645 . -14.591 . 3.996 . 0.710 0.360 0.754 11 . 4692 DU C1' . C1' . . C . . R 0 . . . . no no . . . . 9.182 . -14.190 . 4.131 . 1.157 -0.778 1.657 12 . 4692 DU N1 . N1 . . N . . N 0 . . . . no no . . . . 8.265 . -14.921 . 3.249 . 1.164 -2.047 0.989 13 . 4692 DU C2 . C2 . . C . . N 0 . . . . no no . . . . 7.200 . -15.588 . 3.823 . 2.334 -2.545 0.374 14 . 4692 DU O2 . O2 . . O . . N 0 . . . . no no . . . . 7.004 . -15.607 . 5.027 . 3.412 -1.946 0.363 15 . 4692 DU N3 . N3 . . N . . N 0 . . . . no no . . . . 6.374 . -16.236 . 2.929 . 2.195 -3.797 -0.241 16 . 4692 DU C4 . C4 . . C . . N 0 . . . . no no . . . . 6.516 . -16.285 . 1.561 . 1.046 -4.570 -0.300 17 . 4692 DU O4 . O4 . . O . . N 0 . . . . no no . . . . 5.711 . -16.929 . 0.891 . 0.971 -5.663 -0.852 18 . 4692 DU C5 . C5 . . C . . N 0 . . . . no no . . . . 7.641 . -15.573 . 1.051 . -0.130 -3.976 0.367 19 . 4692 DU C6 . C6 . . C . . N 0 . . . . no no . . . . 8.456 . -14.933 . 1.890 . -0.013 -2.784 0.958 20 . 4692 DU HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . -0.183 . 0.821 . 0.442 . -4.684 -2.823 1.313 21 . 4692 DU HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 13.036 . -10.589 . 1.070 . -5.874 -0.475 2.871 22 . 4692 DU H5' . H5' . . H . . N 0 . . . . no no . . . . 9.987 . -10.981 . 2.177 . -1.971 -0.654 1.366 23 . 4692 DU H5'' . H5'' . . H . . N 0 . . . . no no . . . . 11.714 . -10.942 . 2.704 . -2.683 0.718 2.254 24 . 4692 DU H4' . H4' . . H . . N 0 . . . . no no . . . . 10.496 . -11.368 . 4.564 . -0.644 0.753 3.736 25 . 4692 DU H3' . H3' . . H . . N 0 . . . . no no . . . . 12.397 . -13.269 . 4.027 . -0.722 1.941 1.236 26 . 4692 DU HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 12.283 . -13.166 . 6.121 . 0.743 3.042 2.146 27 . 4692 DU H2' . H2' . . H . . N 0 . . . . no no . . . . 10.921 . -15.462 . 4.608 . -0.003 -0.001 0.003 28 . 4692 DU H2'' . H2'' . . H . . N 0 . . . . no no . . . . 10.896 . -14.899 . 2.970 . 1.556 0.818 0.232 29 . 4692 DU H1' . H1' . . H . . N 0 . . . . no no . . . . 8.861 . -14.411 . 5.160 . 2.163 -0.604 2.054 30 . 4692 DU H3 . H3 . . H . . N 0 . . . . no no . . . . 5.590 . -16.721 . 3.315 . 3.023 -4.177 -0.691 31 . 4692 DU H5 . H5 . . H . . N 0 . . . . no no . . . . 7.832 . -15.552 . -0.012 . -1.065 -4.523 0.362 32 . 4692 DU H6 . H6 . . H . . N 0 . . . . no no . . . . 9.303 . -14.401 . 1.483 . -0.864 -2.330 1.454 33 . 4692 DU 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 no N 1 . 4692 DU 2 . SING OP3 HOP3 no N 2 . 4692 DU 3 . DOUB P OP1 no N 3 . 4692 DU 4 . SING P OP2 no N 4 . 4692 DU 5 . SING P O5' no N 5 . 4692 DU 6 . SING OP2 HOP2 no N 6 . 4692 DU 7 . SING O5' C5' no N 7 . 4692 DU 8 . SING C5' C4' no N 8 . 4692 DU 9 . SING C5' H5' no N 9 . 4692 DU 10 . SING C5' H5'' no N 10 . 4692 DU 11 . SING C4' O4' no N 11 . 4692 DU 12 . SING C4' C3' no N 12 . 4692 DU 13 . SING C4' H4' no N 13 . 4692 DU 14 . SING O4' C1' no N 14 . 4692 DU 15 . SING C3' O3' no N 15 . 4692 DU 16 . SING C3' C2' no N 16 . 4692 DU 17 . SING C3' H3' no N 17 . 4692 DU 18 . SING O3' HO3' no N 18 . 4692 DU 19 . SING C2' C1' no N 19 . 4692 DU 20 . SING C2' H2' no N 20 . 4692 DU 21 . SING C2' H2'' no N 21 . 4692 DU 22 . SING C1' N1 no N 22 . 4692 DU 23 . SING C1' H1' no N 23 . 4692 DU 24 . SING N1 C2 no N 24 . 4692 DU 25 . SING N1 C6 no N 25 . 4692 DU 26 . DOUB C2 O2 no N 26 . 4692 DU 27 . SING C2 N3 no N 27 . 4692 DU 28 . SING N3 C4 no N 28 . 4692 DU 29 . SING N3 H3 no N 29 . 4692 DU 30 . DOUB C4 O4 no N 30 . 4692 DU 31 . SING C4 C5 no N 31 . 4692 DU 32 . DOUB C5 C6 no N 32 . 4692 DU 33 . SING C5 H5 no N 33 . 4692 DU 34 . SING C6 H6 no N 34 . 4692 DU stop_ save_ save_chem_comp_CH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CH _Chem_comp.Entry_ID 4692 _Chem_comp.ID CH _Chem_comp.Provenance PDB _Chem_comp.Name 'N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code CH _Chem_comp.PDB_code CH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CH _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID C _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H15 N3 O8 P' _Chem_comp.Formula_weight 324.204 _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 yes _Chem_comp.Model_coordinates_db_code 1KOS _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 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1 InChI InChI 1.03 4692 CH ULTJSGLMABORQB-XVFCMESISA-O InChIKey InChI 1.03 4692 CH O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 4692 CH NC1=CC=[N+]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1 SMILES CACTVS 3.341 4692 CH C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4692 CH NC1=CC=[N+]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 4692 CH C1=C(NC(=O)[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4692 CH 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 '5'-cytidylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4692 CH '[(2R,3S,4R,5R)-5-(4-amino-2-oxo-3H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4692 CH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -5.641 . -4.069 . -7.620 . 1.306 0.932 0.727 13 . 4692 CH C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -3.751 . -4.636 . -6.154 . 2.506 -0.637 -0.663 15 . 4692 CH C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . -6.769 . -4.723 . -8.425 . 1.203 2.001 -0.383 11 . 4692 CH C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -7.339 . -3.495 . -9.133 . -0.320 2.169 -0.600 9 . 4692 CH C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -4.038 . -6.208 . -4.333 . 4.547 -1.605 -0.021 18 . 4692 CH C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -7.342 . -2.521 . -7.948 . -0.954 1.184 0.407 7 . 4692 CH C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -5.411 . -6.400 . -4.669 . 4.484 -0.892 1.167 20 . 4692 CH C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -8.537 . -2.595 . -7.009 . -2.200 0.532 -0.195 6 . 4692 CH C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -5.894 . -5.704 . -5.726 . 3.398 -0.057 1.390 21 . 4692 CH H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -4.844 . -3.677 . -8.250 . 1.400 1.406 1.704 31 . 4692 CH H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -7.553 . -5.116 . -7.780 . 1.682 1.649 -1.296 29 . 4692 CH H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -8.346 . -3.631 . -9.531 . -0.593 1.902 -1.620 27 . 4692 CH H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -7.243 . -1.501 . -8.317 . -1.206 1.699 1.334 26 . 4692 CH H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . -2.495 . -6.682 . -3.095 . 6.316 -2.534 0.372 33 . 4692 CH H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . -4.015 . -7.470 . -2.737 . 5.637 -2.936 -1.111 34 . 4692 CH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -6.031 . -7.088 . -4.091 . 5.266 -0.985 1.906 35 . 4692 CH H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -9.436 . -2.272 . -7.536 . -2.915 1.305 -0.475 24 . 4692 CH H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -8.675 . -3.630 . -6.696 . -1.919 -0.040 -1.080 25 . 4692 CH H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -6.951 . -5.842 . -5.981 . 3.329 0.506 2.309 36 . 4692 CH HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . -2.294 . -5.211 . -4.840 . 3.566 -1.946 -1.769 32 . 4692 CH HO2' HO2' HO2' 2HO* . H . . N 0 . . . 0 no no . . . . -6.053 . -6.490 . -8.689 . 1.637 3.875 -0.663 30 . 4692 CH HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . -6.463 . -3.612 . -10.901 . -0.298 4.077 -0.968 28 . 4692 CH HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -5.866 . -1.075 . -4.873 . -5.654 -2.255 0.688 23 . 4692 CH HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -7.306 . -4.227 . -5.191 . . . . 22 . 4692 CH N1 N1 N1 N1 . N . . N 1 . . . 1 no no . . . . -5.100 . -4.838 . -6.463 . 2.446 0.047 0.478 14 . 4692 CH N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -3.267 . -5.348 . -5.075 . 3.540 -1.456 -0.932 17 . 4692 CH N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -3.470 . -6.838 . -3.305 . 5.603 -2.439 -0.279 19 . 4692 CH O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -3.019 . -3.875 . -6.788 . 1.610 -0.516 -1.481 16 . 4692 CH O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . -6.281 . -5.760 . -9.271 . 1.787 3.234 0.045 12 . 4692 CH O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -6.465 . -3.009 . -10.168 . -0.722 3.510 -0.310 10 . 4692 CH O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -6.203 . -2.857 . -7.171 . 0.068 0.192 0.645 8 . 4692 CH O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -8.345 . -1.800 . -5.813 . -2.793 -0.341 0.768 5 . 4692 CH OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -8.014 . -1.611 . -3.313 . -3.632 -1.914 -1.165 3 . 4692 CH OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -6.008 . -2.013 . -4.810 . -4.886 -1.887 1.145 4 . 4692 CH OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -7.677 . -3.826 . -4.414 . -4.977 0.089 -0.423 1 . 4692 CH P P P P . P . . N 0 . . . 1 no no . . . . -7.437 . -2.235 . -4.522 . -4.091 -0.990 0.070 2 . 4692 CH 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 no N 1 . 4692 CH 2 . SING OP3 HOP3 no N 2 . 4692 CH 3 . DOUB P OP1 no N 3 . 4692 CH 4 . SING P OP2 no N 4 . 4692 CH 5 . SING P O5' no N 5 . 4692 CH 6 . SING OP2 HOP2 no N 6 . 4692 CH 7 . SING O5' C5' no N 7 . 4692 CH 8 . SING C5' C4' no N 8 . 4692 CH 9 . SING C5' H5' no N 9 . 4692 CH 10 . SING C5' H5'' no N 10 . 4692 CH 11 . SING C4' O4' no N 11 . 4692 CH 12 . SING C4' C3' no N 12 . 4692 CH 13 . SING C4' H4' no N 13 . 4692 CH 14 . SING O4' C1' no N 14 . 4692 CH 15 . SING C3' O3' no N 15 . 4692 CH 16 . SING C3' C2' no N 16 . 4692 CH 17 . SING C3' H3' no N 17 . 4692 CH 18 . SING O3' HO3' no N 18 . 4692 CH 19 . SING C2' O2' no N 19 . 4692 CH 20 . SING C2' C1' no N 20 . 4692 CH 21 . SING C2' H2' no N 21 . 4692 CH 22 . SING O2' HO2' no N 22 . 4692 CH 23 . SING C1' N1 no N 23 . 4692 CH 24 . SING C1' H1' no N 24 . 4692 CH 25 . SING N1 C2 no N 25 . 4692 CH 26 . DOUB N1 C6 no N 26 . 4692 CH 27 . DOUB C2 O2 no N 27 . 4692 CH 28 . SING C2 N3 no N 28 . 4692 CH 29 . SING N3 C4 no N 29 . 4692 CH 30 . SING N3 HN3 no N 30 . 4692 CH 31 . SING C4 N4 no N 31 . 4692 CH 32 . DOUB C4 C5 no N 32 . 4692 CH 33 . SING N4 H41 no N 33 . 4692 CH 34 . SING N4 H42 no N 34 . 4692 CH 35 . SING C5 C6 no N 35 . 4692 CH 36 . SING C5 H5 no N 36 . 4692 CH 37 . SING C6 H6 no N 37 . 4692 CH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4692 _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 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-3' . . . 1 $telomere . . . 1.5 4 mM . . . . 4692 1 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 4692 _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 pH 5 . pH 4692 1 temperature 303 . K 4692 1 'ionic strength' 10 . mM 4692 1 pressure 1 . atm 4692 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4692 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4692 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4692 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4692 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 4692 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 4692 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4692 1 2 COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4692 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4692 1 4 '31P-1H hetero-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4692 1 5 '13C-1H HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4692 1 6 HMBC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4692 1 7 JRHMBC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4692 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4692 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; for P31, the reference is Trimethyl phosphate, 3.456 ppm downfield from phosphoric acid ; 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 . . . . . . . . . . 4692 1 P 31 'trimethyl phosphate' phosphorus . . . . ppm 0.0 internal . . . . . . . . . . . 4692 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 4692 _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_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4692 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 CH HN3 H 1 15.43 . . 1 . . . . . . . . 4692 1 2 . 1 1 1 1 CH H41 H 1 8.91 . . 1 . . . . . . . . 4692 1 3 . 1 1 1 1 CH H42 H 1 7.92 . . 1 . . . . . . . . 4692 1 4 . 1 1 1 1 CH H5 H 1 5.89 . . 1 . . . . . . . . 4692 1 5 . 1 1 1 1 CH H6 H 1 7.81 . . 1 . . . . . . . . 4692 1 6 . 1 1 1 1 CH H1' H 1 6.09 . . 1 . . . . . . . . 4692 1 7 . 1 1 1 1 CH H2' H 1 2.13 . . 1 . . . . . . . . 4692 1 8 . 1 1 1 1 CH H2'' H 1 1.52 . . 1 . . . . . . . . 4692 1 9 . 1 1 1 1 CH H3' H 1 4.80 . . 1 . . . . . . . . 4692 1 10 . 1 1 1 1 CH H4' H 1 4.10 . . 1 . . . . . . . . 4692 1 11 . 1 1 1 1 CH H5' H 1 4.02 . . 9 . . . . . . . . 4692 1 12 . 1 1 1 1 CH H5'' H 1 3.89 . . 9 . . . . . . . . 4692 1 13 . 1 1 2 2 CH HN3 H 1 15.54 . . 1 . . . . . . . . 4692 1 14 . 1 1 2 2 CH H41 H 1 9.56 . . 1 . . . . . . . . 4692 1 15 . 1 1 2 2 CH H42 H 1 8.31 . . 1 . . . . . . . . 4692 1 16 . 1 1 2 2 CH H5 H 1 5.97 . . 1 . . . . . . . . 4692 1 17 . 1 1 2 2 CH H6 H 1 7.76 . . 1 . . . . . . . . 4692 1 18 . 1 1 2 2 CH H1' H 1 6.46 . . 1 . . . . . . . . 4692 1 19 . 1 1 2 2 CH H2' H 1 2.24 . . 1 . . . . . . . . 4692 1 20 . 1 1 2 2 CH H2'' H 1 2.60 . . 1 . . . . . . . . 4692 1 21 . 1 1 2 2 CH H3' H 1 4.83 . . 1 . . . . . . . . 4692 1 22 . 1 1 2 2 CH H4' H 1 4.19 . . 1 . . . . . . . . 4692 1 23 . 1 1 2 2 CH H5' H 1 4.31 . . 9 . . . . . . . . 4692 1 24 . 1 1 2 2 CH H5'' H 1 4.10 . . 9 . . . . . . . . 4692 1 25 . 1 1 2 2 CH P P 31 -3.98 . . 1 . . . . . . . . 4692 1 26 . 1 1 3 3 CH HN3 H 1 15.67 . . 1 . . . . . . . . 4692 1 27 . 1 1 3 3 CH H41 H 1 9.16 . . 1 . . . . . . . . 4692 1 28 . 1 1 3 3 CH H42 H 1 8.40 . . 1 . . . . . . . . 4692 1 29 . 1 1 3 3 CH H5 H 1 6.03 . . 1 . . . . . . . . 4692 1 30 . 1 1 3 3 CH H6 H 1 7.83 . . 1 . . . . . . . . 4692 1 31 . 1 1 3 3 CH H1' H 1 6.53 . . 1 . . . . . . . . 4692 1 32 . 1 1 3 3 CH H2' H 1 2.33 . . 1 . . . . . . . . 4692 1 33 . 1 1 3 3 CH H2'' H 1 2.54 . . 1 . . . . . . . . 4692 1 34 . 1 1 3 3 CH H3' H 1 4.79 . . 1 . . . . . . . . 4692 1 35 . 1 1 3 3 CH H4' H 1 4.02 . . 1 . . . . . . . . 4692 1 36 . 1 1 3 3 CH H5' H 1 4.35 . . 9 . . . . . . . . 4692 1 37 . 1 1 3 3 CH H5'' H 1 4.08 . . 9 . . . . . . . . 4692 1 38 . 1 1 3 3 CH P P 31 -3.64 . . 1 . . . . . . . . 4692 1 39 . 1 1 4 4 DT H3 H 1 10.79 . . 1 . . . . . . . . 4692 1 40 . 1 1 4 4 DT H71 H 1 1.79 . . 1 . . . . . . . . 4692 1 41 . 1 1 4 4 DT H72 H 1 1.79 . . 1 . . . . . . . . 4692 1 42 . 1 1 4 4 DT H73 H 1 1.79 . . 1 . . . . . . . . 4692 1 43 . 1 1 4 4 DT H6 H 1 6.97 . . 1 . . . . . . . . 4692 1 44 . 1 1 4 4 DT H1' H 1 5.50 . . 1 . . . . . . . . 4692 1 45 . 1 1 4 4 DT H2' H 1 1.63 . . 1 . . . . . . . . 4692 1 46 . 1 1 4 4 DT H2'' H 1 1.74 . . 1 . . . . . . . . 4692 1 47 . 1 1 4 4 DT H3' H 1 4.67 . . 1 . . . . . . . . 4692 1 48 . 1 1 4 4 DT H4' H 1 4.13 . . 1 . . . . . . . . 4692 1 49 . 1 1 4 4 DT H5' H 1 3.91 . . 9 . . . . . . . . 4692 1 50 . 1 1 4 4 DT H5'' H 1 3.74 . . 9 . . . . . . . . 4692 1 51 . 1 1 4 4 DT P P 31 -3.71 . . 1 . . . . . . . . 4692 1 52 . 1 1 5 5 DA H2 H 1 7.67 . . 1 . . . . . . . . 4692 1 53 . 1 1 5 5 DA H8 H 1 7.27 . . 1 . . . . . . . . 4692 1 54 . 1 1 5 5 DA H1' H 1 6.15 . . 1 . . . . . . . . 4692 1 55 . 1 1 5 5 DA H2' H 1 2.40 . . 1 . . . . . . . . 4692 1 56 . 1 1 5 5 DA H2'' H 1 2.89 . . 1 . . . . . . . . 4692 1 57 . 1 1 5 5 DA H3' H 1 4.85 . . 1 . . . . . . . . 4692 1 58 . 1 1 5 5 DA H4' H 1 4.55 . . 1 . . . . . . . . 4692 1 59 . 1 1 5 5 DA H5' H 1 4.10 . . 9 . . . . . . . . 4692 1 60 . 1 1 5 5 DA H5'' H 1 3.93 . . 9 . . . . . . . . 4692 1 61 . 1 1 5 5 DA P P 31 -3.91 . . 1 . . . . . . . . 4692 1 62 . 1 1 6 6 DA H2 H 1 8.31 . . 1 . . . . . . . . 4692 1 63 . 1 1 6 6 DA H8 H 1 8.43 . . 1 . . . . . . . . 4692 1 64 . 1 1 6 6 DA H1' H 1 6.68 . . 1 . . . . . . . . 4692 1 65 . 1 1 6 6 DA H2' H 1 2.48 . . 1 . . . . . . . . 4692 1 66 . 1 1 6 6 DA H2'' H 1 2.86 . . 1 . . . . . . . . 4692 1 67 . 1 1 6 6 DA H3' H 1 5.22 . . 1 . . . . . . . . 4692 1 68 . 1 1 6 6 DA H4' H 1 4.62 . . 1 . . . . . . . . 4692 1 69 . 1 1 6 6 DA H5' H 1 4.23 . . 9 . . . . . . . . 4692 1 70 . 1 1 6 6 DA H5'' H 1 4.17 . . 9 . . . . . . . . 4692 1 71 . 1 1 6 6 DA P P 31 -2.81 . . 1 . . . . . . . . 4692 1 72 . 1 1 7 7 5MC HN41 H 1 10.11 . . 1 . . . . . . . . 4692 1 73 . 1 1 7 7 5MC HN42 H 1 9.56 . . 1 . . . . . . . . 4692 1 74 . 1 1 7 7 5MC HM51 H 1 2.27 . . 2 . . . . . . . . 4692 1 75 . 1 1 7 7 5MC HM52 H 1 2.27 . . 2 . . . . . . . . 4692 1 76 . 1 1 7 7 5MC HM53 H 1 2.27 . . 2 . . . . . . . . 4692 1 77 . 1 1 7 7 5MC H6 H 1 7.94 . . 1 . . . . . . . . 4692 1 78 . 1 1 7 7 5MC H1' H 1 6.12 . . 1 . . . . . . . . 4692 1 79 . 1 1 7 7 5MC H2' H 1 2.16 . . 1 . . . . . . . . 4692 1 80 . 1 1 7 7 5MC H2'' H 1 2.64 . . 1 . . . . . . . . 4692 1 81 . 1 1 7 7 5MC H3' H 1 5.11 . . 1 . . . . . . . . 4692 1 82 . 1 1 7 7 5MC H4' H 1 4.38 . . 1 . . . . . . . . 4692 1 83 . 1 1 7 7 5MC H5' H 1 4.50 . . 9 . . . . . . . . 4692 1 84 . 1 1 7 7 5MC H5'' H 1 4.31 . . 9 . . . . . . . . 4692 1 85 . 1 1 7 7 5MC P P 31 -4.88 . . 1 . . . . . . . . 4692 1 86 . 1 1 8 8 DC H41 H 1 9.85 . . 1 . . . . . . . . 4692 1 87 . 1 1 8 8 DC H42 H 1 8.37 . . 1 . . . . . . . . 4692 1 88 . 1 1 8 8 DC H5 H 1 5.99 . . 1 . . . . . . . . 4692 1 89 . 1 1 8 8 DC H6 H 1 8.12 . . 1 . . . . . . . . 4692 1 90 . 1 1 8 8 DC H1' H 1 6.55 . . 1 . . . . . . . . 4692 1 91 . 1 1 8 8 DC H2' H 1 2.29 . . 1 . . . . . . . . 4692 1 92 . 1 1 8 8 DC H2'' H 1 2.64 . . 1 . . . . . . . . 4692 1 93 . 1 1 8 8 DC H3' H 1 4.94 . . 1 . . . . . . . . 4692 1 94 . 1 1 8 8 DC H4' H 1 4.29 . . 1 . . . . . . . . 4692 1 95 . 1 1 8 8 DC H5' H 1 4.45 . . 9 . . . . . . . . 4692 1 96 . 1 1 8 8 DC H5'' H 1 4.21 . . 9 . . . . . . . . 4692 1 97 . 1 1 8 8 DC P P 31 -5.02 . . 1 . . . . . . . . 4692 1 98 . 1 1 9 9 DC H41 H 1 9.55 . . 1 . . . . . . . . 4692 1 99 . 1 1 9 9 DC H42 H 1 8.36 . . 1 . . . . . . . . 4692 1 100 . 1 1 9 9 DC H5 H 1 5.95 . . 1 . . . . . . . . 4692 1 101 . 1 1 9 9 DC H6 H 1 7.74 . . 1 . . . . . . . . 4692 1 102 . 1 1 9 9 DC H1' H 1 6.53 . . 1 . . . . . . . . 4692 1 103 . 1 1 9 9 DC H2' H 1 2.30 . . 1 . . . . . . . . 4692 1 104 . 1 1 9 9 DC H2'' H 1 2.67 . . 1 . . . . . . . . 4692 1 105 . 1 1 9 9 DC H3' H 1 4.91 . . 1 . . . . . . . . 4692 1 106 . 1 1 9 9 DC H4' H 1 4.14 . . 1 . . . . . . . . 4692 1 107 . 1 1 9 9 DC H5' H 1 4.32 . . 9 . . . . . . . . 4692 1 108 . 1 1 9 9 DC H5'' H 1 4.10 . . 9 . . . . . . . . 4692 1 109 . 1 1 9 9 DC P P 31 -4.21 . . 1 . . . . . . . . 4692 1 110 . 1 1 10 10 DT H3 H 1 11.00 . . 1 . . . . . . . . 4692 1 111 . 1 1 10 10 DT H71 H 1 1.92 . . 1 . . . . . . . . 4692 1 112 . 1 1 10 10 DT H72 H 1 1.92 . . 1 . . . . . . . . 4692 1 113 . 1 1 10 10 DT H73 H 1 1.92 . . 1 . . . . . . . . 4692 1 114 . 1 1 10 10 DT H6 H 1 7.51 . . 1 . . . . . . . . 4692 1 115 . 1 1 10 10 DT H1' H 1 6.26 . . 1 . . . . . . . . 4692 1 116 . 1 1 10 10 DT H2' H 1 2.02 . . 1 . . . . . . . . 4692 1 117 . 1 1 10 10 DT H2'' H 1 2.51 . . 1 . . . . . . . . 4692 1 118 . 1 1 10 10 DT H3' H 1 4.71 . . 1 . . . . . . . . 4692 1 119 . 1 1 10 10 DT H4' H 1 4.26 . . 1 . . . . . . . . 4692 1 120 . 1 1 10 10 DT H5' H 1 4.23 . . 9 . . . . . . . . 4692 1 121 . 1 1 10 10 DT H5'' H 1 3.98 . . 9 . . . . . . . . 4692 1 122 . 1 1 10 10 DT P P 31 -3.45 . . 1 . . . . . . . . 4692 1 123 . 1 1 11 11 DA H2 H 1 8.05 . . 1 . . . . . . . . 4692 1 124 . 1 1 11 11 DA H8 H 1 8.38 . . 1 . . . . . . . . 4692 1 125 . 1 1 11 11 DA H1' H 1 6.25 . . 1 . . . . . . . . 4692 1 126 . 1 1 11 11 DA H2' H 1 2.62 . . 1 . . . . . . . . 4692 1 127 . 1 1 11 11 DA H2'' H 1 2.62 . . 1 . . . . . . . . 4692 1 128 . 1 1 11 11 DA H3' H 1 4.97 . . 1 . . . . . . . . 4692 1 129 . 1 1 11 11 DA H4' H 1 4.23 . . 1 . . . . . . . . 4692 1 130 . 1 1 11 11 DA H5' H 1 4.09 . . 9 . . . . . . . . 4692 1 131 . 1 1 11 11 DA H5'' H 1 4.03 . . 9 . . . . . . . . 4692 1 132 . 1 1 11 11 DA P P 31 -4.38 . . 1 . . . . . . . . 4692 1 133 . 1 1 12 12 DA H2 H 1 8.30 . . 1 . . . . . . . . 4692 1 134 . 1 1 12 12 DA H8 H 1 8.49 . . 1 . . . . . . . . 4692 1 135 . 1 1 12 12 DA H1' H 1 6.58 . . 1 . . . . . . . . 4692 1 136 . 1 1 12 12 DA H2' H 1 2.89 . . 1 . . . . . . . . 4692 1 137 . 1 1 12 12 DA H2'' H 1 2.90 . . 1 . . . . . . . . 4692 1 138 . 1 1 12 12 DA H3' H 1 4.92 . . 1 . . . . . . . . 4692 1 139 . 1 1 12 12 DA H4' H 1 4.55 . . 1 . . . . . . . . 4692 1 140 . 1 1 12 12 DA H5' H 1 4.15 . . 9 . . . . . . . . 4692 1 141 . 1 1 12 12 DA H5'' H 1 4.15 . . 9 . . . . . . . . 4692 1 142 . 1 1 12 12 DA P P 31 -3.99 . . 1 . . . . . . . . 4692 1 143 . 1 1 13 13 DC H41 H 1 9.46 . . 1 . . . . . . . . 4692 1 144 . 1 1 13 13 DC H42 H 1 8.41 . . 1 . . . . . . . . 4692 1 145 . 1 1 13 13 DC H5 H 1 6.16 . . 1 . . . . . . . . 4692 1 146 . 1 1 13 13 DC H6 H 1 7.96 . . 1 . . . . . . . . 4692 1 147 . 1 1 13 13 DC H1' H 1 6.27 . . 1 . . . . . . . . 4692 1 148 . 1 1 13 13 DC H2' H 1 2.17 . . 1 . . . . . . . . 4692 1 149 . 1 1 13 13 DC H2'' H 1 2.64 . . 1 . . . . . . . . 4692 1 150 . 1 1 13 13 DC H3' H 1 4.94 . . 1 . . . . . . . . 4692 1 151 . 1 1 13 13 DC H4' H 1 4.30 . . 1 . . . . . . . . 4692 1 152 . 1 1 13 13 DC H5' H 1 4.23 . . 9 . . . . . . . . 4692 1 153 . 1 1 13 13 DC H5'' H 1 4.23 . . 9 . . . . . . . . 4692 1 154 . 1 1 13 13 DC P P 31 -4.22 . . 1 . . . . . . . . 4692 1 155 . 1 1 14 14 DC H41 H 1 9.17 . . 1 . . . . . . . . 4692 1 156 . 1 1 14 14 DC H42 H 1 8.18 . . 1 . . . . . . . . 4692 1 157 . 1 1 14 14 DC H5 H 1 5.99 . . 1 . . . . . . . . 4692 1 158 . 1 1 14 14 DC H6 H 1 7.74 . . 1 . . . . . . . . 4692 1 159 . 1 1 14 14 DC H1' H 1 6.36 . . 1 . . . . . . . . 4692 1 160 . 1 1 14 14 DC H2' H 1 2.12 . . 1 . . . . . . . . 4692 1 161 . 1 1 14 14 DC H2'' H 1 2.57 . . 1 . . . . . . . . 4692 1 162 . 1 1 14 14 DC H3' H 1 4.70 . . 1 . . . . . . . . 4692 1 163 . 1 1 14 14 DC H4' H 1 4.14 . . 1 . . . . . . . . 4692 1 164 . 1 1 14 14 DC H5' H 1 4.33 . . 9 . . . . . . . . 4692 1 165 . 1 1 14 14 DC H5'' H 1 4.05 . . 9 . . . . . . . . 4692 1 166 . 1 1 14 14 DC P P 31 -3.51 . . 1 . . . . . . . . 4692 1 167 . 1 1 15 15 DC H41 H 1 9.62 . . 1 . . . . . . . . 4692 1 168 . 1 1 15 15 DC H42 H 1 8.73 . . 1 . . . . . . . . 4692 1 169 . 1 1 15 15 DC H5 H 1 6.06 . . 1 . . . . . . . . 4692 1 170 . 1 1 15 15 DC H6 H 1 7.79 . . 1 . . . . . . . . 4692 1 171 . 1 1 15 15 DC H1' H 1 6.14 . . 1 . . . . . . . . 4692 1 172 . 1 1 15 15 DC H2' H 1 2.22 . . 1 . . . . . . . . 4692 1 173 . 1 1 15 15 DC H2'' H 1 2.01 . . 1 . . . . . . . . 4692 1 174 . 1 1 15 15 DC H3' H 1 4.49 . . 1 . . . . . . . . 4692 1 175 . 1 1 15 15 DC H4' H 1 4.23 . . 1 . . . . . . . . 4692 1 176 . 1 1 15 15 DC H5' H 1 4.25 . . 9 . . . . . . . . 4692 1 177 . 1 1 15 15 DC H5'' H 1 3.91 . . 9 . . . . . . . . 4692 1 178 . 1 1 15 15 DC P P 31 -2.91 . . 1 . . . . . . . . 4692 1 179 . 1 1 16 16 DU H3 H 1 11.29 . . 1 . . . . . . . . 4692 1 180 . 1 1 16 16 DU H5 H 1 5.23 . . 1 . . . . . . . . 4692 1 181 . 1 1 16 16 DU H6 H 1 7.15 . . 1 . . . . . . . . 4692 1 182 . 1 1 16 16 DU H1' H 1 5.76 . . 1 . . . . . . . . 4692 1 183 . 1 1 16 16 DU H2' H 1 1.49 . . 1 . . . . . . . . 4692 1 184 . 1 1 16 16 DU H2'' H 1 2.64 . . 1 . . . . . . . . 4692 1 185 . 1 1 16 16 DU H3' H 1 4.90 . . 1 . . . . . . . . 4692 1 186 . 1 1 16 16 DU H4' H 1 4.51 . . 1 . . . . . . . . 4692 1 187 . 1 1 16 16 DU H5' H 1 4.18 . . 9 . . . . . . . . 4692 1 188 . 1 1 16 16 DU H5'' H 1 4.15 . . 9 . . . . . . . . 4692 1 189 . 1 1 16 16 DU P P 31 -2.45 . . 1 . . . . . . . . 4692 1 190 . 1 1 17 17 DA H2 H 1 8.08 . . 1 . . . . . . . . 4692 1 191 . 1 1 17 17 DA H8 H 1 7.90 . . 1 . . . . . . . . 4692 1 192 . 1 1 17 17 DA H1' H 1 6.10 . . 1 . . . . . . . . 4692 1 193 . 1 1 17 17 DA H2' H 1 2.50 . . 1 . . . . . . . . 4692 1 194 . 1 1 17 17 DA H2'' H 1 2.71 . . 1 . . . . . . . . 4692 1 195 . 1 1 17 17 DA H3' H 1 4.96 . . 1 . . . . . . . . 4692 1 196 . 1 1 17 17 DA H4' H 1 4.28 . . 1 . . . . . . . . 4692 1 197 . 1 1 17 17 DA H5' H 1 3.98 . . 9 . . . . . . . . 4692 1 198 . 1 1 17 17 DA H5'' H 1 3.69 . . 9 . . . . . . . . 4692 1 199 . 1 1 17 17 DA P P 31 -5.47 . . 1 . . . . . . . . 4692 1 200 . 1 1 18 18 DA H2 H 1 7.47 . . 1 . . . . . . . . 4692 1 201 . 1 1 18 18 DA H8 H 1 7.07 . . 1 . . . . . . . . 4692 1 202 . 1 1 18 18 DA H1' H 1 5.80 . . 1 . . . . . . . . 4692 1 203 . 1 1 18 18 DA H2' H 1 2.54 . . 1 . . . . . . . . 4692 1 204 . 1 1 18 18 DA H2'' H 1 2.54 . . 1 . . . . . . . . 4692 1 205 . 1 1 18 18 DA H3' H 1 5.06 . . 1 . . . . . . . . 4692 1 206 . 1 1 18 18 DA H4' H 1 4.18 . . 1 . . . . . . . . 4692 1 207 . 1 1 18 18 DA H5' H 1 4.19 . . 9 . . . . . . . . 4692 1 208 . 1 1 18 18 DA P P 31 -4.28 . . 1 . . . . . . . . 4692 1 209 . 1 1 19 19 CH HN3 H 1 15.76 . . 1 . . . . . . . . 4692 1 210 . 1 1 19 19 CH H41 H 1 8.43 . . 1 . . . . . . . . 4692 1 211 . 1 1 19 19 CH H42 H 1 8.58 . . 1 . . . . . . . . 4692 1 212 . 1 1 19 19 CH H5 H 1 6.36 . . 1 . . . . . . . . 4692 1 213 . 1 1 19 19 CH H6 H 1 8.20 . . 1 . . . . . . . . 4692 1 214 . 1 1 19 19 CH H1' H 1 6.35 . . 1 . . . . . . . . 4692 1 215 . 1 1 19 19 CH H2' H 1 2.42 . . 1 . . . . . . . . 4692 1 216 . 1 1 19 19 CH H2'' H 1 2.66 . . 1 . . . . . . . . 4692 1 217 . 1 1 19 19 CH H3' H 1 5.14 . . 1 . . . . . . . . 4692 1 218 . 1 1 19 19 CH H4' H 1 4.26 . . 1 . . . . . . . . 4692 1 219 . 1 1 19 19 CH H5' H 1 4.26 . . 9 . . . . . . . . 4692 1 220 . 1 1 19 19 CH H5'' H 1 4.26 . . 9 . . . . . . . . 4692 1 221 . 1 1 19 19 CH P P 31 -3.79 . . 1 . . . . . . . . 4692 1 222 . 1 1 20 20 CH HN3 H 1 15.71 . . 1 . . . . . . . . 4692 1 223 . 1 1 20 20 CH H41 H 1 8.96 . . 1 . . . . . . . . 4692 1 224 . 1 1 20 20 CH H42 H 1 8.04 . . 1 . . . . . . . . 4692 1 225 . 1 1 20 20 CH H5 H 1 5.98 . . 1 . . . . . . . . 4692 1 226 . 1 1 20 20 CH H6 H 1 7.82 . . 1 . . . . . . . . 4692 1 227 . 1 1 20 20 CH H1' H 1 6.49 . . 1 . . . . . . . . 4692 1 228 . 1 1 20 20 CH H2' H 1 2.26 . . 1 . . . . . . . . 4692 1 229 . 1 1 20 20 CH H2'' H 1 2.63 . . 1 . . . . . . . . 4692 1 230 . 1 1 20 20 CH H3' H 1 4.87 . . 1 . . . . . . . . 4692 1 231 . 1 1 20 20 CH H4' H 1 4.17 . . 1 . . . . . . . . 4692 1 232 . 1 1 20 20 CH H5' H 1 4.35 . . 9 . . . . . . . . 4692 1 233 . 1 1 20 20 CH H5'' H 1 4.11 . . 9 . . . . . . . . 4692 1 234 . 1 1 20 20 CH P P 31 -4.33 . . 1 . . . . . . . . 4692 1 235 . 1 1 21 21 CH HN3 H 1 15.51 . . 1 . . . . . . . . 4692 1 236 . 1 1 21 21 CH H41 H 1 9.19 . . 1 . . . . . . . . 4692 1 237 . 1 1 21 21 CH H42 H 1 8.21 . . 1 . . . . . . . . 4692 1 238 . 1 1 21 21 CH H5 H 1 6.00 . . 1 . . . . . . . . 4692 1 239 . 1 1 21 21 CH H6 H 1 7.68 . . 1 . . . . . . . . 4692 1 240 . 1 1 21 21 CH H1' H 1 6.47 . . 1 . . . . . . . . 4692 1 241 . 1 1 21 21 CH H2' H 1 2.26 . . 1 . . . . . . . . 4692 1 242 . 1 1 21 21 CH H2'' H 1 2.49 . . 1 . . . . . . . . 4692 1 243 . 1 1 21 21 CH H3' H 1 4.76 . . 1 . . . . . . . . 4692 1 244 . 1 1 21 21 CH H4' H 1 4.13 . . 1 . . . . . . . . 4692 1 245 . 1 1 21 21 CH H5' H 1 4.37 . . 9 . . . . . . . . 4692 1 246 . 1 1 21 21 CH H5'' H 1 4.09 . . 9 . . . . . . . . 4692 1 247 . 1 1 21 21 CH P P 31 -3.56 . . 1 . . . . . . . . 4692 1 248 . 1 1 22 22 DT H3 H 1 11.13 . . 1 . . . . . . . . 4692 1 249 . 1 1 22 22 DT H71 H 1 1.88 . . 1 . . . . . . . . 4692 1 250 . 1 1 22 22 DT H72 H 1 1.88 . . 1 . . . . . . . . 4692 1 251 . 1 1 22 22 DT H73 H 1 1.88 . . 1 . . . . . . . . 4692 1 252 . 1 1 22 22 DT H6 H 1 7.66 . . 1 . . . . . . . . 4692 1 253 . 1 1 22 22 DT H1' H 1 6.37 . . 1 . . . . . . . . 4692 1 254 . 1 1 22 22 DT H2' H 1 2.39 . . 1 . . . . . . . . 4692 1 255 . 1 1 22 22 DT H2'' H 1 2.39 . . 1 . . . . . . . . 4692 1 256 . 1 1 22 22 DT H3' H 1 4.59 . . 1 . . . . . . . . 4692 1 257 . 1 1 22 22 DT H4' H 1 4.16 . . 1 . . . . . . . . 4692 1 258 . 1 1 22 22 DT H5' H 1 4.23 . . 9 . . . . . . . . 4692 1 259 . 1 1 22 22 DT H5'' H 1 4.10 . . 9 . . . . . . . . 4692 1 260 . 1 1 22 22 DT P P 31 -3.66 . . 1 . . . . . . . . 4692 1 stop_ save_ save_chemical_shift_assignment_slow_exhange_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_slow_exhange_one _Assigned_chem_shift_list.Entry_ID 4692 _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_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4692 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 . 1 1 16 16 DU H3 H 1 11.22 . . 1 . . . . . . . . 4692 2 2 . 1 1 18 18 DA H2 H 1 7.63 . . 1 . . . . . . . . 4692 2 3 . 1 1 18 18 DA H8 H 1 7.15 . . 1 . . . . . . . . 4692 2 stop_ save_ save_chemical_shift_assignment_slow_exhange_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_slow_exhange_two _Assigned_chem_shift_list.Entry_ID 4692 _Assigned_chem_shift_list.ID 3 _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_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4692 3 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 16 16 DU H3 H 1 11.41 . . 1 . . . . . . . . 4692 3 2 . 1 1 18 18 DA H2 H 1 7.20 . . 1 . . . . . . . . 4692 3 3 . 1 1 18 18 DA H8 H 1 6.95 . . 1 . . . . . . . . 4692 3 stop_ save_