data_5777 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5777 _Entry.Title ; PODN:RNA [5'-R(AAAGGAGGA)-3'/5'-D(XXXXXXX)-3'] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-16 _Entry.Accession_date 2003-03-16 _Entry.Last_release_date 2003-06-09 _Entry.Original_release_date 2003-06-09 _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 B. Znosko . M. . 5777 2 T. Barnes . W. III 5777 3 T. Krugh . R. . 5777 4 D. Turner . H. . 5777 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5777 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 145 5777 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-06-09 2003-04-16 original author . 5777 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5775 'unmodified DNA:RNA duplex' 5777 BMRB 5776 'modified sPrODN1:RNA duplex' 5777 PDB 1NTT 'BMRB Entry Tracking System' 5777 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5777 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Studies of DNA Single Strands and DNA:RNA Hybrids With and Without 1-Propynylation at C5 of Oligopyrimidines ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 125 _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 6090 _Citation.Page_last 6097 _Citation.Year 2003 _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 B. Znosko . M. . 5777 1 2 T. Barnes . W. III 5777 1 3 T. Krugh . R. . 5777 1 4 D. Turner . H. . 5777 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA 5777 1 hybrid 5777 1 propynyl 5777 1 RNA 5777 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Hybrid _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Hybrid _Assembly.Entry_ID 5777 _Assembly.ID 1 _Assembly.Name PODN:RNA _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 5777 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 'RNA chain' 1 $RNA . . . native . . . . . 5777 1 2 'PODN chain' 2 $DNA . . . native . . . . . 5777 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 1NTT . . . . . . 5777 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID PODN:RNA system 5777 1 'PODN:RNA hybrid' abbreviation 5777 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA _Entity.Sf_category entity _Entity.Sf_framecode RNA _Entity.Entry_ID 5777 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PODN chain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code UAAAGGAGGAG _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 11 _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 'PODN chain' abbreviation 5777 1 'PODN chain' common 5777 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 . U . 5777 1 2 . A . 5777 1 3 . A . 5777 1 4 . A . 5777 1 5 . G . 5777 1 6 . G . 5777 1 7 . A . 5777 1 8 . G . 5777 1 9 . G . 5777 1 10 . A . 5777 1 11 . G . 5777 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 . U 1 1 5777 1 . A 2 2 5777 1 . A 3 3 5777 1 . A 4 4 5777 1 . G 5 5 5777 1 . G 6 6 5777 1 . A 7 7 5777 1 . G 8 8 5777 1 . G 9 9 5777 1 . A 10 10 5777 1 . G 11 11 5777 1 stop_ save_ save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 5777 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'DNA chain' _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 XXXXXXX _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 'DNA chain' abbreviation 5777 2 'DNA chain' common 5777 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 . 5PC . 5777 2 2 . 5PC . 5777 2 3 . PDU . 5777 2 4 . 5PC . 5777 2 5 . 5PC . 5777 2 6 . PDU . 5777 2 7 . PDU . 5777 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 . 5PC 1 1 5777 2 . 5PC 2 2 5777 2 . PDU 3 3 5777 2 . 5PC 4 4 5777 2 . 5PC 5 5 5777 2 . PDU 6 6 5777 2 . PDU 7 7 5777 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 5777 _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 $RNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'not applicable' . . 5777 1 2 2 $DNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'not applicable' . . 5777 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 5777 _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 $RNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5777 1 2 2 $DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5777 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PDU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PDU _Chem_comp.Entry_ID 5777 _Chem_comp.ID PDU _Chem_comp.Provenance . _Chem_comp.Name 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PDU _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 U _Chem_comp.Three_letter_code PDU _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 DU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H19 N2 O8 P' _Chem_comp.Formula_weight 350.262 _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 1P3X _Chem_comp.Processing_site PDBE _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 Jun 16 11:37:45 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 CCCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 5777 PDU CCCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES CACTVS 3.341 5777 PDU CCCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5777 PDU CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5777 PDU InChI=1S/C12H19N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,2-4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 InChI InChI 1.03 5777 PDU MCQFLTGFZQKDHC-IVZWLZJFSA-N InChIKey InChI 1.03 5777 PDU O=C1NC(=O)N(C=C1CCC)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 5777 PDU 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-propyluridine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5777 PDU '[(2R,3S,5R)-5-(2,4-dioxo-5-propyl-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5777 PDU 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 . . . . -0.326 . 11.391 . 3.961 . 2.738 -0.521 -4.968 1 . 5777 PDU P . P . . P . . N 0 . . . . no no . . . . 1.020 . 11.691 . 3.054 . 1.345 0.126 -4.487 2 . 5777 PDU OP1 . OP1 . . O . . N 0 . . . . no no . . . . 1.721 . 12.834 . 3.687 . 1.573 1.524 -4.057 3 . 5777 PDU OP2 . OP2 . . O . . N 0 . . . . no no . . . . 0.582 . 11.825 . 1.647 . 0.294 0.104 -5.706 4 . 5777 PDU O5' . O5' . . O . . N 0 . . . . no no . . . . 2.048 . 10.406 . 3.133 . 0.755 -0.724 -3.254 5 . 5777 PDU C5' . C5' . . C . . N 0 . . . . no no . . . . 1.591 . 9.163 . 3.678 . -0.474 -0.103 -2.874 6 . 5777 PDU C4' . C4' . . C . . R 0 . . . . no no . . . . 2.528 . 8.011 . 4.010 . -1.090 -0.866 -1.700 7 . 5777 PDU O4' . O4' . . O . . N 0 . . . . no no . . . . 1.717 . 6.998 . 4.676 . -0.260 -0.754 -0.523 8 . 5777 PDU C3' . C3' . . C . . S 0 . . . . no no . . . . 3.183 . 7.373 . 2.808 . -2.428 -0.214 -1.267 9 . 5777 PDU O3' . O3' . . O . . N 0 . . . . no no . . . . 4.540 . 6.989 . 3.080 . -3.517 -0.718 -2.043 10 . 5777 PDU C2' . C2' . . C . . N 0 . . . . no no . . . . 2.318 . 6.165 . 2.681 . -2.545 -0.666 0.208 11 . 5777 PDU C1' . C1' . . C . . R 0 . . . . no no . . . . 1.906 . 5.711 . 4.066 . -1.102 -1.028 0.609 12 . 5777 PDU N1 . N1 . . N . . N 0 . . . . no no . . . . 0.664 . 4.890 . 3.874 . -0.682 -0.212 1.751 13 . 5777 PDU C2 . C2 . . C . . N 0 . . . . no no . . . . 0.597 . 3.545 . 4.294 . -0.666 1.128 1.642 14 . 5777 PDU O2 . O2 . . O . . N 0 . . . . no no . . . . 1.535 . 2.975 . 4.847 . -1.001 1.648 0.596 15 . 5777 PDU N3 . N3 . . N . . N 0 . . . . no no . . . . -0.614 . 2.875 . 4.049 . -0.286 1.901 2.676 16 . 5777 PDU C4 . C4 . . C . . N 0 . . . . no no . . . . -1.721 . 3.433 . 3.440 . 0.083 1.340 3.845 17 . 5777 PDU O4 . O4 . . O . . N 0 . . . . no no . . . . -2.740 . 2.768 . 3.262 . 0.427 2.039 4.781 18 . 5777 PDU C5 . C5 . . C . . N 0 . . . . no no . . . . -1.557 . 4.817 . 3.050 . 0.075 -0.070 3.971 19 . 5777 PDU C5A . C5A . . C . . N 0 . . . . no no . . . . -2.658 . 5.457 . 2.396 . 0.488 -0.722 5.265 20 . 5777 PDU C5B . C5B . . C . . N 0 . . . . no no . . . . -3.619 . 5.948 . 1.895 . 1.993 -0.998 5.241 21 . 5777 PDU C5M . C5M . . C . . N 0 . . . . no no . . . . -4.841 . 6.513 . 1.336 . 2.411 -1.661 6.555 22 . 5777 PDU C6 . C6 . . C . . N 0 . . . . no no . . . . -0.405 . 5.489 . 3.266 . -0.310 -0.821 2.919 23 . 5777 PDU HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . -0.775 . 10.658 . 3.555 . 3.057 0.017 -5.705 24 . 5777 PDU HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 1.356 . 11.997 . 1.125 . 0.174 -0.822 -5.954 25 . 5777 PDU H5' . H5' . . H . . N 0 . . . . no no . . . . 0.862 . 8.733 . 2.987 . -1.163 -0.116 -3.718 26 . 5777 PDU H5'' . H5'' . . H . . N 0 . . . . no no . . . . 1.239 . 9.437 . 4.670 . -0.283 0.928 -2.577 27 . 5777 PDU H4' . H4' . . H . . N 0 . . . . no no . . . . 3.318 . 8.305 . 4.688 . -1.241 -1.914 -1.962 28 . 5777 PDU H3' . H3' . . H . . N 0 . . . . no no . . . . 2.998 . 8.026 . 1.941 . -2.372 0.871 -1.338 29 . 5777 PDU HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 4.952 . 6.587 . 2.323 . -4.325 -0.346 -1.664 30 . 5777 PDU H2'' . H2'' . . H . . N 0 . . . . no no . . . . 2.752 . 5.310 . 2.243 . -2.920 0.148 0.828 31 . 5777 PDU H2' . H2' . . H . . N 0 . . . . no no . . . . 1.547 . 6.514 . 2.019 . -3.194 -1.538 0.290 32 . 5777 PDU H1' . H1' . . H . . N 0 . . . . no no . . . . 2.703 . 5.189 . 4.621 . -1.043 -2.085 0.867 33 . 5777 PDU H3 . H3 . . H . . N 0 . . . . no no . . . . -0.727 . 1.897 . 4.326 . -0.280 2.866 2.581 34 . 5777 PDU H5A1 . H5A1 . . H . . N 0 . . . . no no . . . . -2.258 . 6.463 . 2.663 . -0.051 -1.662 5.386 35 . 5777 PDU H5A2 . H5A2 . . H . . N 0 . . . . no no . . . . -2.266 . 5.155 . 1.396 . 0.253 -0.059 6.098 36 . 5777 PDU H5B1 . H5B1 . . H . . N 0 . . . . no no . . . . -3.175 . 6.965 . 2.000 . 2.532 -0.059 5.120 37 . 5777 PDU H5B2 . H5B2 . . H . . N 0 . . . . no no . . . . -3.340 . 5.522 . 0.902 . 2.227 -1.661 4.408 38 . 5777 PDU H71 . H71 . . H . . N 0 . . . . no no . . . . -5.204 . 7.298 . 2.001 . 3.483 -1.857 6.537 39 . 5777 PDU H72 . H72 . . H . . N 0 . . . . no no . . . . -5.598 . 5.731 . 1.286 . 2.177 -0.997 7.387 40 . 5777 PDU H73 . H73 . . H . . N 0 . . . . no no . . . . -4.651 . 6.911 . 0.340 . 1.872 -2.600 6.676 41 . 5777 PDU H6 . H6 . . H . . N 0 . . . . no no . . . . -0.290 . 6.533 . 2.946 . -0.326 -1.898 2.998 42 . 5777 PDU 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 . 5777 PDU 2 . SING OP3 HOP3 no N 2 . 5777 PDU 3 . DOUB P OP1 no N 3 . 5777 PDU 4 . SING P OP2 no N 4 . 5777 PDU 5 . SING P O5' no N 5 . 5777 PDU 6 . SING OP2 HOP2 no N 6 . 5777 PDU 7 . SING O5' C5' no N 7 . 5777 PDU 8 . SING C5' C4' no N 8 . 5777 PDU 9 . SING C5' H5' no N 9 . 5777 PDU 10 . SING C5' H5'' no N 10 . 5777 PDU 11 . SING C4' O4' no N 11 . 5777 PDU 12 . SING C4' C3' no N 12 . 5777 PDU 13 . SING C4' H4' no N 13 . 5777 PDU 14 . SING O4' C1' no N 14 . 5777 PDU 15 . SING C3' O3' no N 15 . 5777 PDU 16 . SING C3' C2' no N 16 . 5777 PDU 17 . SING C3' H3' no N 17 . 5777 PDU 18 . SING O3' HO3' no N 18 . 5777 PDU 19 . SING C2' C1' no N 19 . 5777 PDU 20 . SING C2' H2'' no N 20 . 5777 PDU 21 . SING C2' H2' no N 21 . 5777 PDU 22 . SING C1' N1 no N 22 . 5777 PDU 23 . SING C1' H1' no N 23 . 5777 PDU 24 . SING N1 C2 no N 24 . 5777 PDU 25 . SING N1 C6 no N 25 . 5777 PDU 26 . DOUB C2 O2 no N 26 . 5777 PDU 27 . SING C2 N3 no N 27 . 5777 PDU 28 . SING N3 C4 no N 28 . 5777 PDU 29 . SING N3 H3 no N 29 . 5777 PDU 30 . DOUB C4 O4 no N 30 . 5777 PDU 31 . SING C4 C5 no N 31 . 5777 PDU 32 . SING C5 C5A no N 32 . 5777 PDU 33 . DOUB C5 C6 no N 33 . 5777 PDU 34 . SING C5A C5B no N 34 . 5777 PDU 35 . SING C5A H5A1 no N 35 . 5777 PDU 36 . SING C5A H5A2 no N 36 . 5777 PDU 37 . SING C5B C5M no N 37 . 5777 PDU 38 . SING C5B H5B1 no N 38 . 5777 PDU 39 . SING C5B H5B2 no N 39 . 5777 PDU 40 . SING C5M H71 no N 40 . 5777 PDU 41 . SING C5M H72 no N 41 . 5777 PDU 42 . SING C5M H73 no N 42 . 5777 PDU 43 . SING C6 H6 no N 43 . 5777 PDU stop_ save_ save_chem_comp_5PC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5PC _Chem_comp.Entry_ID 5777 _Chem_comp.ID 5PC _Chem_comp.Provenance . _Chem_comp.Name 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 5PC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-03-11 _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 5PC _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 'C12 H16 N3 O7 P' _Chem_comp.Formula_weight 345.245 _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 Jun 16 11:39:13 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 CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 5777 5PC CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES CACTVS 3.341 5777 5PC CC#CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5777 5PC CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5777 5PC InChI=1S/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 InChI InChI 1.03 5777 5PC JMXAJBGSEDAXSC-IVZWLZJFSA-N InChIKey InChI 1.03 5777 5PC O=C1N=C(N)C(C#CC)=CN1C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 5777 5PC 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-prop-1-yn-1-ylcytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5777 5PC '[(2R,3S,5R)-5-(4-amino-2-oxo-5-prop-1-ynyl-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5777 5PC 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 . 5777 5PC P . P . . P . . N 0 . . . . no no . . . . 0.797 . -6.110 . -10.274 . -3.968 -1.665 3.118 2 . 5777 5PC OP1 . OP1 . . O . . N 0 . . . . no no . . . . 0.039 . -5.056 . -10.977 . -4.406 -2.599 4.208 3 . 5777 5PC OP2 . OP2 . . O . . N 0 . . . . no no . . . . 1.333 . -7.259 . -11.041 . -4.901 -0.360 2.920 4 . 5777 5PC C5' . C5' . . C . . N 0 . . . . no no . . . . 0.304 . -7.807 . -8.252 . -2.005 -0.136 2.327 5 . 5777 5PC O5' . O5' . . O . . N 0 . . . . no no . . . . -0.104 . -6.688 . -9.047 . -2.493 -1.028 3.315 6 . 5777 5PC C4' . C4' . . C . . R 0 . . . . no no . . . . -0.593 . -8.011 . -7.019 . -0.611 0.328 2.728 7 . 5777 5PC O4' . O4' . . O . . N 0 . . . . no no . . . . -0.533 . -6.960 . -6.073 . 0.247 -0.829 2.764 8 . 5777 5PC C3' . C3' . . C . . S 0 . . . . no no . . . . -2.072 . -8.287 . -7.302 . 0.008 1.286 1.720 9 . 5777 5PC O3' . O3' . . O . . N 0 . . . . no no . . . . -2.291 . -9.671 . -7.464 . 0.965 2.121 2.368 10 . 5777 5PC C2' . C2' . . C . . N 0 . . . . no no . . . . -2.766 . -7.662 . -6.090 . 0.710 0.360 0.754 11 . 5777 5PC C1' . C1' . . C . . R 0 . . . . no no . . . . -1.627 . -7.172 . -5.221 . 1.157 -0.778 1.657 12 . 5777 5PC N1 . N1 . . N . . N 0 . . . . no no . . . . -1.948 . -5.897 . -4.640 . 1.164 -2.047 0.989 13 . 5777 5PC C2 . C2 . . C . . N 0 . . . . no no . . . . -2.468 . -5.808 . -3.441 . 2.327 -2.559 0.368 14 . 5777 5PC O2 . O2 . . O . . N 0 . . . . no no . . . . -2.746 . -6.809 . -2.805 . 3.384 -1.926 0.378 15 . 5777 5PC N3 . N3 . . N . . N 0 . . . . no no . . . . -2.750 . -4.654 . -2.918 . 2.259 -3.790 -0.258 16 . 5777 5PC C4 . C4 . . C . . N 0 . . . . no no . . . . -2.444 . -3.607 . -3.571 . 1.148 -4.482 -0.285 17 . 5777 5PC N4 . N4 . . N . . N 0 . . . . no no . . . . -2.686 . -2.461 . -3.079 . 1.142 -5.703 -0.923 18 . 5777 5PC C5 . C5 . . C . . N 0 . . . . no no . . . . -1.981 . -3.581 . -4.846 . -0.103 -3.975 0.360 19 . 5777 5PC C6 . C6 . . C . . N 0 . . . . no no . . . . -1.812 . -4.806 . -5.327 . -0.009 -2.784 0.957 20 . 5777 5PC C7 . C7 . . C . . N 0 . . . . no no . . . . -1.826 . -2.360 . -5.633 . -1.320 -4.706 0.345 21 . 5777 5PC C8 . C8 . . C . . N 0 . . . . no no . . . . -1.848 . -1.381 . -6.331 . -2.349 -5.324 0.333 22 . 5777 5PC C9 . C9 . . C . . N 0 . . . . no no . . . . -1.929 . -0.231 . -7.219 . -3.602 -6.077 0.317 23 . 5777 5PC HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 0.487 . -0.678 . 0.452 . -4.684 -2.823 1.313 24 . 5777 5PC HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 1.396 . -7.743 . -11.855 . -5.874 -0.475 2.871 25 . 5777 5PC H5' . H5' . . H . . N 0 . . . . no no . . . . 0.274 . -8.702 . -8.873 . -1.971 -0.654 1.366 26 . 5777 5PC H5'' . H5'' . . H . . N 0 . . . . no no . . . . 1.328 . -7.647 . -7.916 . -2.683 0.718 2.254 27 . 5777 5PC H4' . H4' . . H . . N 0 . . . . no no . . . . -0.206 . -8.895 . -6.511 . -0.644 0.753 3.736 28 . 5777 5PC H3' . H3' . . H . . N 0 . . . . no no . . . . -2.346 . -7.743 . -8.206 . -0.722 1.941 1.236 29 . 5777 5PC HO3' . HO3' . . H . . N 0 . . . . no yes . . . . -3.208 . -9.842 . -7.639 . 0.743 3.042 2.146 30 . 5777 5PC H2' . H2' . . H . . N 0 . . . . no no . . . . -3.351 . -8.390 . -5.527 . -0.003 -0.001 0.003 31 . 5777 5PC H2'' . H2'' . . H . . N 0 . . . . no no . . . . -3.402 . -6.848 . -6.436 . 1.556 0.818 0.232 32 . 5777 5PC H1' . H1' . . H . . N 0 . . . . no no . . . . -1.373 . -7.920 . -4.469 . 2.163 -0.604 2.054 33 . 5777 5PC H41 . H41 . . H . . N 0 . . . . no no . . . . -3.093 . -2.462 . -2.154 . 1.429 -5.732 -1.870 34 . 5777 5PC H42 . H42 . . H . . N 0 . . . . no no . . . . -2.461 . -1.680 . -3.678 . 0.850 -6.495 -0.405 35 . 5777 5PC H6 . H6 . . H . . N 0 . . . . no no . . . . -1.553 . -4.883 . -6.373 . -0.859 -2.326 1.455 36 . 5777 5PC H91 . H91 . . H . . N 0 . . . . no no . . . . -0.916 . 0.054 . -7.501 . -4.371 -5.566 0.904 37 . 5777 5PC H92 . H92 . . H . . N 0 . . . . no no . . . . -2.460 . -0.518 . -8.127 . -3.976 -6.190 -0.705 38 . 5777 5PC H93 . H93 . . H . . N 0 . . . . no no . . . . -2.424 . 0.596 . -6.709 . -3.461 -7.077 0.739 39 . 5777 5PC 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 . 5777 5PC 2 . SING OP3 HOP3 no N 2 . 5777 5PC 3 . DOUB P OP1 no N 3 . 5777 5PC 4 . SING P OP2 no N 4 . 5777 5PC 5 . SING P O5' no N 5 . 5777 5PC 6 . SING OP2 HOP2 no N 6 . 5777 5PC 7 . SING C5' O5' no N 7 . 5777 5PC 8 . SING C5' C4' no N 8 . 5777 5PC 9 . SING C5' H5' no N 9 . 5777 5PC 10 . SING C5' H5'' no N 10 . 5777 5PC 11 . SING C4' O4' no N 11 . 5777 5PC 12 . SING C4' C3' no N 12 . 5777 5PC 13 . SING C4' H4' no N 13 . 5777 5PC 14 . SING O4' C1' no N 14 . 5777 5PC 15 . SING C3' O3' no N 15 . 5777 5PC 16 . SING C3' C2' no N 16 . 5777 5PC 17 . SING C3' H3' no N 17 . 5777 5PC 18 . SING O3' HO3' no N 18 . 5777 5PC 19 . SING C2' C1' no N 19 . 5777 5PC 20 . SING C2' H2' no N 20 . 5777 5PC 21 . SING C2' H2'' no N 21 . 5777 5PC 22 . SING C1' N1 no N 22 . 5777 5PC 23 . SING C1' H1' no N 23 . 5777 5PC 24 . SING N1 C2 no N 24 . 5777 5PC 25 . SING N1 C6 no N 25 . 5777 5PC 26 . DOUB C2 O2 no N 26 . 5777 5PC 27 . SING C2 N3 no N 27 . 5777 5PC 28 . DOUB N3 C4 no N 28 . 5777 5PC 29 . SING C4 N4 no N 29 . 5777 5PC 30 . SING C4 C5 no N 30 . 5777 5PC 31 . SING N4 H41 no N 31 . 5777 5PC 32 . SING N4 H42 no N 32 . 5777 5PC 33 . DOUB C5 C6 no N 33 . 5777 5PC 34 . SING C5 C7 no N 34 . 5777 5PC 35 . SING C6 H6 no N 35 . 5777 5PC 36 . TRIP C7 C8 no N 36 . 5777 5PC 37 . SING C8 C9 no N 37 . 5777 5PC 38 . SING C9 H91 no N 38 . 5777 5PC 39 . SING C9 H92 no N 39 . 5777 5PC 40 . SING C9 H93 no N 40 . 5777 5PC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5777 _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 'PODN chain' . . . 1 $RNA . . 1 . . mM . . . . 5777 1 2 'DNA chain' . . . 2 $DNA . . 1 . . mM . . . . 5777 1 3 NaCl . . . . . . . 80 . . mM . . . . 5777 1 4 'phosphate buffer' . . . . . . . 10 . . mM . . . . 5777 1 5 EDTA . . . . . . . 0.5 . . mM . . . . 5777 1 6 H2O . . . . . . . 90 . . % . . . . 5777 1 7 D2O . . . . . . . 10 . . % . . . . 5777 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 5777 _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' 80 . mM 5777 1 pH 7.0 . n/a 5777 1 pressure 1 . atm 5777 1 temperature 273 . K 5777 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5777 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 80 . mM 5777 2 pH 7.0 . n/a 5777 2 pressure 1 . atm 5777 2 temperature 303 . K 5777 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5777 _Software.ID 1 _Software.Name VNMR _Software.Version 5.2 _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5777 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5777 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5777 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5777 _Software.ID 3 _Software.Name DISCOVER _Software.Version 95.0 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5777 3 'structure solution' 5777 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5777 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5777 _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 Varian INOVA . 500 . . . 5777 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 5777 _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 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5777 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5777 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 5777 _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 . . . 1 $entry_citation . . 1 $entry_citation 5777 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 5777 _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 . 5777 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 . 2 2 1 1 5PC H6 H 1 8.30 . . 1 . . . . . . . . 5777 1 2 . 2 2 1 1 5PC H1' H 1 5.90 . . 1 . . . . . . . . 5777 1 3 . 2 2 1 1 5PC H2' H 1 2.77 . . 1 . . . . . . . . 5777 1 4 . 2 2 1 1 5PC H3' H 1 4.77 . . 1 . . . . . . . . 5777 1 5 . 2 2 1 1 5PC H4' H 1 4.27 . . 1 . . . . . . . . 5777 1 6 . 2 2 1 1 5PC H5' H 1 4.10 . . 1 . . . . . . . . 5777 1 7 . 2 2 1 1 5PC H5'' H 1 3.94 . . 1 . . . . . . . . 5777 1 8 . 2 2 1 1 5PC H2'' H 1 2.77 . . 1 . . . . . . . . 5777 1 9 . 2 2 1 1 5PC H91 H 1 2.14 . . 1 . . . . . . . . 5777 1 10 . 2 2 1 1 5PC H92 H 1 2.14 . . 1 . . . . . . . . 5777 1 11 . 2 2 1 1 5PC H93 H 1 2.14 . . 1 . . . . . . . . 5777 1 12 . 2 2 2 2 5PC H6 H 1 7.91 . . 1 . . . . . . . . 5777 1 13 . 2 2 2 2 5PC H1' H 1 5.99 . . 1 . . . . . . . . 5777 1 14 . 2 2 2 2 5PC H2' H 1 2.52 . . 1 . . . . . . . . 5777 1 15 . 2 2 2 2 5PC H3' H 1 4.84 . . 1 . . . . . . . . 5777 1 16 . 2 2 2 2 5PC H4' H 1 4.33 . . 1 . . . . . . . . 5777 1 17 . 2 2 2 2 5PC H5' H 1 4.29 . . 1 . . . . . . . . 5777 1 18 . 2 2 2 2 5PC H5'' H 1 4.19 . . 1 . . . . . . . . 5777 1 19 . 2 2 2 2 5PC H2'' H 1 2.73 . . 1 . . . . . . . . 5777 1 20 . 2 2 2 2 5PC H91 H 1 2.07 . . 1 . . . . . . . . 5777 1 21 . 2 2 2 2 5PC H92 H 1 2.07 . . 1 . . . . . . . . 5777 1 22 . 2 2 2 2 5PC H93 H 1 2.07 . . 1 . . . . . . . . 5777 1 23 . 2 2 3 3 PDU H6 H 1 7.91 . . 1 . . . . . . . . 5777 1 24 . 2 2 3 3 PDU H1' H 1 6.12 . . 1 . . . . . . . . 5777 1 25 . 2 2 3 3 PDU H2' H 1 2.46 . . 1 . . . . . . . . 5777 1 26 . 2 2 3 3 PDU H3' H 1 4.91 . . 1 . . . . . . . . 5777 1 27 . 2 2 3 3 PDU H4' H 1 4.37 . . 1 . . . . . . . . 5777 1 28 . 2 2 3 3 PDU H5' H 1 4.27 . . 1 . . . . . . . . 5777 1 29 . 2 2 3 3 PDU H5'' H 1 4.19 . . 1 . . . . . . . . 5777 1 30 . 2 2 3 3 PDU H2'' H 1 2.79 . . 1 . . . . . . . . 5777 1 31 . 2 2 3 3 PDU H71 H 1 2.05 . . 1 . . . . . . . . 5777 1 32 . 2 2 3 3 PDU H72 H 1 2.05 . . 1 . . . . . . . . 5777 1 33 . 2 2 3 3 PDU H73 H 1 2.05 . . 1 . . . . . . . . 5777 1 34 . 2 2 4 4 5PC H6 H 1 7.79 . . 1 . . . . . . . . 5777 1 35 . 2 2 4 4 5PC H1' H 1 6.06 . . 1 . . . . . . . . 5777 1 36 . 2 2 4 4 5PC H2' H 1 2.44 . . 1 . . . . . . . . 5777 1 37 . 2 2 4 4 5PC H3' H 1 4.81 . . 1 . . . . . . . . 5777 1 38 . 2 2 4 4 5PC H4' H 1 4.37 . . 1 . . . . . . . . 5777 1 39 . 2 2 4 4 5PC H5' H 1 4.32 . . 1 . . . . . . . . 5777 1 40 . 2 2 4 4 5PC H5'' H 1 4.20 . . 1 . . . . . . . . 5777 1 41 . 2 2 4 4 5PC H2'' H 1 2.75 . . 1 . . . . . . . . 5777 1 42 . 2 2 4 4 5PC H9 H 1 2.10 . . 1 . . . . . . . . 5777 1 43 . 2 2 5 5 5PC H6 H 1 7.65 . . 1 . . . . . . . . 5777 1 44 . 2 2 5 5 5PC H1' H 1 5.97 . . 1 . . . . . . . . 5777 1 45 . 2 2 5 5 5PC H2' H 1 2.42 . . 1 . . . . . . . . 5777 1 46 . 2 2 5 5 5PC H3' H 1 4.82 . . 1 . . . . . . . . 5777 1 47 . 2 2 5 5 5PC H4' H 1 4.31 . . 1 . . . . . . . . 5777 1 48 . 2 2 5 5 5PC H5' H 1 4.28 . . 1 . . . . . . . . 5777 1 49 . 2 2 5 5 5PC H5'' H 1 4.18 . . 1 . . . . . . . . 5777 1 50 . 2 2 5 5 5PC H2'' H 1 2.72 . . 1 . . . . . . . . 5777 1 51 . 2 2 5 5 5PC H91 H 1 2.06 . . 1 . . . . . . . . 5777 1 52 . 2 2 5 5 5PC H92 H 1 2.06 . . 1 . . . . . . . . 5777 1 53 . 2 2 5 5 5PC H93 H 1 2.06 . . 1 . . . . . . . . 5777 1 54 . 2 2 6 6 PDU H6 H 1 7.77 . . 1 . . . . . . . . 5777 1 55 . 2 2 6 6 PDU H1' H 1 6.10 . . 1 . . . . . . . . 5777 1 56 . 2 2 6 6 PDU H2' H 1 2.36 . . 1 . . . . . . . . 5777 1 57 . 2 2 6 6 PDU H3' H 1 4.93 . . 1 . . . . . . . . 5777 1 58 . 2 2 6 6 PDU H4' H 1 4.31 . . 1 . . . . . . . . 5777 1 59 . 2 2 6 6 PDU H5' H 1 4.20 . . 1 . . . . . . . . 5777 1 60 . 2 2 6 6 PDU H5'' H 1 4.17 . . 1 . . . . . . . . 5777 1 61 . 2 2 6 6 PDU H2'' H 1 2.72 . . 1 . . . . . . . . 5777 1 62 . 2 2 6 6 PDU H71 H 1 2.04 . . 1 . . . . . . . . 5777 1 63 . 2 2 6 6 PDU H72 H 1 2.04 . . 1 . . . . . . . . 5777 1 64 . 2 2 6 6 PDU H73 H 1 2.04 . . 1 . . . . . . . . 5777 1 65 . 2 2 7 7 PDU H6 H 1 7.97 . . 1 . . . . . . . . 5777 1 66 . 2 2 7 7 PDU H1' H 1 6.37 . . 1 . . . . . . . . 5777 1 67 . 2 2 7 7 PDU H2' H 1 2.38 . . 1 . . . . . . . . 5777 1 68 . 2 2 7 7 PDU H3' H 1 4.63 . . 1 . . . . . . . . 5777 1 69 . 2 2 7 7 PDU H4' H 1 4.16 . . 1 . . . . . . . . 5777 1 70 . 2 2 7 7 PDU H5' H 1 4.26 . . 1 . . . . . . . . 5777 1 71 . 2 2 7 7 PDU H5'' H 1 4.24 . . 1 . . . . . . . . 5777 1 72 . 2 2 7 7 PDU H2'' H 1 2.38 . . 1 . . . . . . . . 5777 1 73 . 2 2 7 7 PDU H71 H 1 2.06 . . 1 . . . . . . . . 5777 1 74 . 2 2 7 7 PDU H72 H 1 2.06 . . 1 . . . . . . . . 5777 1 75 . 2 2 7 7 PDU H73 H 1 2.06 . . 1 . . . . . . . . 5777 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 5777 _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 . 5777 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 1 1 U H6 H 1 7.75 . . 1 . . . . . . . . 5777 2 2 . 1 1 1 1 U H1' H 1 5.95 . . 1 . . . . . . . . 5777 2 3 . 1 1 1 1 U H2' H 1 5.20 . . 1 . . . . . . . . 5777 2 4 . 1 1 1 1 U H3' H 1 4.99 . . 1 . . . . . . . . 5777 2 5 . 1 1 1 1 U H4' H 1 4.35 . . 1 . . . . . . . . 5777 2 6 . 1 1 1 1 U H5' H 1 3.95 . . 1 . . . . . . . . 5777 2 7 . 1 1 1 1 U H5'' H 1 3.87 . . 1 . . . . . . . . 5777 2 8 . 1 1 2 2 A H8 H 1 8.17 . . 1 . . . . . . . . 5777 2 9 . 1 1 2 2 A H2 H 1 7.79 . . 1 . . . . . . . . 5777 2 10 . 1 1 2 2 A H1' H 1 5.81 . . 1 . . . . . . . . 5777 2 11 . 1 1 2 2 A H2' H 1 4.79 . . 1 . . . . . . . . 5777 2 12 . 1 1 2 2 A H3' H 1 4.63 . . 1 . . . . . . . . 5777 2 13 . 1 1 2 2 A H4' H 1 4.39 . . 1 . . . . . . . . 5777 2 14 . 1 1 2 2 A H5' H 1 4.00 . . 1 . . . . . . . . 5777 2 15 . 1 1 2 2 A H5'' H 1 3.89 . . 1 . . . . . . . . 5777 2 16 . 1 1 3 3 A H8 H 1 8.09 . . 1 . . . . . . . . 5777 2 17 . 1 1 3 3 A H2 H 1 7.57 . . 1 . . . . . . . . 5777 2 18 . 1 1 3 3 A H1' H 1 5.68 . . 1 . . . . . . . . 5777 2 19 . 1 1 3 3 A H2' H 1 4.54 . . 1 . . . . . . . . 5777 2 20 . 1 1 3 3 A H3' H 1 4.74 . . 1 . . . . . . . . 5777 2 21 . 1 1 3 3 A H4' H 1 4.62 . . 1 . . . . . . . . 5777 2 22 . 1 1 3 3 A H5' H 1 4.24 . . 1 . . . . . . . . 5777 2 23 . 1 1 3 3 A H5'' H 1 4.23 . . 1 . . . . . . . . 5777 2 24 . 1 1 4 4 A H8 H 1 7.80 . . 1 . . . . . . . . 5777 2 25 . 1 1 4 4 A H2 H 1 7.65 . . 1 . . . . . . . . 5777 2 26 . 1 1 4 4 A H1' H 1 5.82 . . 1 . . . . . . . . 5777 2 27 . 1 1 4 4 A H2' H 1 4.66 . . 1 . . . . . . . . 5777 2 28 . 1 1 4 4 A H3' H 1 4.59 . . 1 . . . . . . . . 5777 2 29 . 1 1 4 4 A H4' H 1 4.54 . . 1 . . . . . . . . 5777 2 30 . 1 1 4 4 A H5' H 1 4.24 . . 1 . . . . . . . . 5777 2 31 . 1 1 4 4 A H5'' H 1 4.23 . . 1 . . . . . . . . 5777 2 32 . 1 1 5 5 G H8 H 1 7.16 . . 1 . . . . . . . . 5777 2 33 . 1 1 5 5 G H1' H 1 5.63 . . 1 . . . . . . . . 5777 2 34 . 1 1 5 5 G H2' H 1 4.59 . . 1 . . . . . . . . 5777 2 35 . 1 1 5 5 G H3' H 1 4.47 . . 1 . . . . . . . . 5777 2 36 . 1 1 5 5 G H4' H 1 4.42 . . 1 . . . . . . . . 5777 2 37 . 1 1 5 5 G H5' H 1 4.09 . . 1 . . . . . . . . 5777 2 38 . 1 1 5 5 G H5'' H 1 4.08 . . 1 . . . . . . . . 5777 2 39 . 1 1 6 6 G H8 H 1 7.12 . . 1 . . . . . . . . 5777 2 40 . 1 1 6 6 G H1' H 1 5.73 . . 1 . . . . . . . . 5777 2 41 . 1 1 6 6 G H2' H 1 4.61 . . 1 . . . . . . . . 5777 2 42 . 1 1 6 6 G H3' H 1 4.44 . . 1 . . . . . . . . 5777 2 43 . 1 1 6 6 G H4' H 1 4.49 . . 1 . . . . . . . . 5777 2 44 . 1 1 6 6 G H5' H 1 4.07 . . 1 . . . . . . . . 5777 2 45 . 1 1 6 6 G H5'' H 1 4.06 . . 1 . . . . . . . . 5777 2 46 . 1 1 7 7 A H8 H 1 7.67 . . 1 . . . . . . . . 5777 2 47 . 1 1 7 7 A H2 H 1 7.51 . . 1 . . . . . . . . 5777 2 48 . 1 1 7 7 A H1' H 1 6.03 . . 1 . . . . . . . . 5777 2 49 . 1 1 7 7 A H2' H 1 4.59 . . 1 . . . . . . . . 5777 2 50 . 1 1 7 7 A H3' H 1 4.72 . . 1 . . . . . . . . 5777 2 51 . 1 1 7 7 A H4' H 1 4.51 . . 1 . . . . . . . . 5777 2 52 . 1 1 7 7 A H5' H 1 4.13 . . 1 . . . . . . . . 5777 2 53 . 1 1 7 7 A H5'' H 1 4.11 . . 1 . . . . . . . . 5777 2 54 . 1 1 8 8 G H8 H 1 7.10 . . 1 . . . . . . . . 5777 2 55 . 1 1 8 8 G H1' H 1 5.66 . . 1 . . . . . . . . 5777 2 56 . 1 1 8 8 G H2' H 1 4.62 . . 1 . . . . . . . . 5777 2 57 . 1 1 8 8 G H3' H 1 4.49 . . 1 . . . . . . . . 5777 2 58 . 1 1 8 8 G H4' H 1 4.38 . . 1 . . . . . . . . 5777 2 59 . 1 1 8 8 G H5' H 1 4.07 . . 1 . . . . . . . . 5777 2 60 . 1 1 8 8 G H5'' H 1 4.06 . . 1 . . . . . . . . 5777 2 61 . 1 1 9 9 G H8 H 1 7.12 . . 1 . . . . . . . . 5777 2 62 . 1 1 9 9 G H1' H 1 5.77 . . 1 . . . . . . . . 5777 2 63 . 1 1 9 9 G H2' H 1 4.62 . . 1 . . . . . . . . 5777 2 64 . 1 1 9 9 G H3' H 1 4.44 . . 1 . . . . . . . . 5777 2 65 . 1 1 9 9 G H4' H 1 4.47 . . 1 . . . . . . . . 5777 2 66 . 1 1 9 9 G H5' H 1 4.10 . . 1 . . . . . . . . 5777 2 67 . 1 1 9 9 G H5'' H 1 4.07 . . 1 . . . . . . . . 5777 2 68 . 1 1 10 10 A H8 H 1 7.60 . . 1 . . . . . . . . 5777 2 69 . 1 1 10 10 A H2 H 1 7.71 . . 1 . . . . . . . . 5777 2 70 . 1 1 10 10 A H1' H 1 5.91 . . 1 . . . . . . . . 5777 2 71 . 1 1 10 10 A H2' H 1 4.42 . . 1 . . . . . . . . 5777 2 72 . 1 1 10 10 A H3' H 1 4.53 . . 1 . . . . . . . . 5777 2 73 . 1 1 10 10 A H4' H 1 4.46 . . 1 . . . . . . . . 5777 2 74 . 1 1 10 10 A H5' H 1 4.12 . . 1 . . . . . . . . 5777 2 75 . 1 1 10 10 A H5'' H 1 4.07 . . 1 . . . . . . . . 5777 2 76 . 1 1 11 11 G H8 H 1 7.60 . . 1 . . . . . . . . 5777 2 77 . 1 1 11 11 G H1' H 1 5.57 . . 1 . . . . . . . . 5777 2 78 . 1 1 11 11 G H2' H 1 4.30 . . 1 . . . . . . . . 5777 2 79 . 1 1 11 11 G H3' H 1 4.42 . . 1 . . . . . . . . 5777 2 80 . 1 1 11 11 G H4' H 1 4.23 . . 1 . . . . . . . . 5777 2 81 . 1 1 11 11 G H5' H 1 4.08 . . 1 . . . . . . . . 5777 2 82 . 1 1 11 11 G H5'' H 1 4.06 . . 1 . . . . . . . . 5777 2 stop_ save_