data_4547 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4547 _Entry.Title ; Solution structure of a DNA.RNA hybrid containing an alpha-anomeric thymidine and polarity reversals: d(ATGG-3'-3'-(alpha-T)-5'-5'-GCTC).r(gagcaccau) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-08-20 _Entry.Accession_date 1999-12-06 _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 M. Germann . W. . 4547 2 J. Aramini . M. . 4547 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4547 coupling_constants 1 4547 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 166 4547 '31P chemical shifts' 16 4547 'coupling constants' 36 4547 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-16 1999-08-20 update BMRB 'update DNA residue label to two-letter code' 4547 1 . . 2000-12-06 1999-08-20 original author 'original release' 4547 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1C2Q 'BMRB Entry Tracking System' 4547 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4547 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20039868 _Citation.DOI . _Citation.PubMed_ID 10569927 _Citation.Full_citation . _Citation.Title ; Solution structure of a DNA.RNA hybrid containing an alpha-anomeric thymidine and polarity reversals: d(ATGG-3'-3'-(alpha-T)-5'-5'-GCTC).r(gagcaccau) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 47 _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 15448 _Citation.Page_last 15458 _Citation.Year 1999 _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 M. Germann . W. . 4547 1 2 J. Aramini . M. . 4547 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID "3'-3',5'-5' PHOSPHODIESTER LINKAGES" 4547 1 'ALPHAT-ANOMERIC THYMIDINE' 4547 1 'DNA/RNA HYBRID' 4547 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_DNA_RNA _Assembly.Sf_category assembly _Assembly.Sf_framecode DNA_RNA _Assembly.Entry_ID 4547 _Assembly.ID 1 _Assembly.Name DNA/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 monomer 4547 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 DNA 1 $DNA . . . native . . . . . 4547 1 2 RNA 2 $RNA . . . native . . . . . 4547 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 yes PDB 1C2Q . . . . . . 4547 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID DNA/RNA abbreviation 4547 1 DNA/RNA system 4547 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 4547 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(ATGG-3'-3'-(ALPHA-T)-5'-5'-GCTC)-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 ATGGXGCTC _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 9 _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(ATGG-3'-3'-(ALPHA-T)-5'-5'-GCTC)-3' common 4547 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 . DA . 4547 1 2 . DT . 4547 1 3 . DG . 4547 1 4 . DG . 4547 1 5 . T3P . 4547 1 6 . DG . 4547 1 7 . DC . 4547 1 8 . DT . 4547 1 9 . DC . 4547 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 . DA 1 1 4547 1 . DT 2 2 4547 1 . DG 3 3 4547 1 . DG 4 4 4547 1 . T3P 5 5 4547 1 . DG 6 6 4547 1 . DC 7 7 4547 1 . DT 8 8 4547 1 . DC 9 9 4547 1 stop_ save_ save_RNA _Entity.Sf_category entity _Entity.Sf_framecode RNA _Entity.Entry_ID 4547 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RNA _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 GAGCACCAU _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 9 _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 RNA common 4547 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 . G . 4547 2 2 . A . 4547 2 3 . G . 4547 2 4 . C . 4547 2 5 . A . 4547 2 6 . C . 4547 2 7 . C . 4547 2 8 . A . 4547 2 9 . U . 4547 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 . G 1 1 4547 2 . A 2 2 4547 2 . G 3 3 4547 2 . C 4 4 4547 2 . A 5 5 4547 2 . C 6 6 4547 2 . C 7 7 4547 2 . A 8 8 4547 2 . U 9 9 4547 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 4547 _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 $DNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4547 1 2 2 $RNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4547 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 4547 _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 $DNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4547 1 2 2 $RNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4547 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_T3P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_T3P _Chem_comp.Entry_ID 4547 _Chem_comp.ID T3P _Chem_comp.Provenance . _Chem_comp.Name THYMIDINE-3'-PHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code T3P _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-08-26 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code T3P _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 DT _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 'ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N2 O8 P' _Chem_comp.Formula_weight 322.208 _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 1CY8 _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 Fri Jul 15 13:45:00 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 CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 4547 T3P CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O2)C(=O)NC1=O SMILES CACTVS 3.341 4547 T3P CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 4547 T3P CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4547 T3P InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 InChI InChI 1.03 4547 T3P O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO SMILES ACDLabs 10.04 4547 T3P XXYIANZGUOSQHY-XLPZGREQSA-N InChIKey InChI 1.03 4547 T3P stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4547 T3P '3'-thymidylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4547 T3P 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 . . . . 37.583 . 17.167 . 43.526 . -1.040 -0.030 -3.573 1 . 4547 T3P OP1 . OP1 . . O . . N 0 . . . . no no . . . . 37.873 . 16.366 . 42.288 . -0.250 1.195 -3.822 2 . 4547 T3P OP2 . OP2 . . O . . N 0 . . . . no no . . . . 36.288 . 17.752 . 43.827 . -1.427 -0.713 -4.979 3 . 4547 T3P OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 38.739 . 17.816 . 44.176 . -2.385 0.350 -2.774 4 . 4547 T3P O5' . O5' . . O . . N 0 . . . . no no . . . . 37.440 . 22.789 . 41.920 . 3.742 0.759 -1.645 5 . 4547 T3P C5' . C5' . . C . . N 0 . . . . no no . . . . 37.968 . 21.662 . 42.566 . 2.336 0.786 -1.900 6 . 4547 T3P C4' . C4' . . C . . R 0 . . . . no no . . . . 38.057 . 20.549 . 41.522 . 1.669 -0.404 -1.209 7 . 4547 T3P O4' . O4' . . O . . N 0 . . . . no no . . . . 38.971 . 20.970 . 40.466 . 1.769 -0.284 0.228 8 . 4547 T3P C3' . C3' . . C . . S 0 . . . . no no . . . . 38.617 . 19.276 . 42.111 . 0.141 -0.400 -1.469 9 . 4547 T3P O3' . O3' . . O . . N 0 . . . . no no . . . . 37.569 . 18.310 . 42.355 . -0.168 -1.062 -2.697 10 . 4547 T3P C2' . C2' . . C . . N 0 . . . . no no . . . . 39.627 . 18.752 . 41.132 . -0.395 -1.203 -0.259 11 . 4547 T3P C1' . C1' . . C . . R 0 . . . . no no . . . . 40.030 . 20.003 . 40.352 . 0.731 -1.105 0.788 12 . 4547 T3P N1 . N1 . . N . . N 0 . . . . no no . . . . 41.384 . 20.434 . 40.868 . 0.218 -0.491 2.015 13 . 4547 T3P C2 . C2 . . C . . N 0 . . . . no no . . . . 42.496 . 19.752 . 40.315 . -0.299 0.749 1.973 14 . 4547 T3P O2 . O2 . . O . . N 0 . . . . no no . . . . 42.420 . 18.862 . 39.474 . -0.335 1.348 0.916 15 . 4547 T3P N3 . N3 . . N . . N 0 . . . . no no . . . . 43.735 . 20.127 . 40.763 . -0.777 1.337 3.085 16 . 4547 T3P C4 . C4 . . C . . N 0 . . . . no no . . . . 43.999 . 21.105 . 41.701 . -0.748 0.685 4.265 17 . 4547 T3P O4 . O4 . . O . . N 0 . . . . no no . . . . 45.170 . 21.310 . 41.983 . -1.181 1.216 5.272 18 . 4547 T3P C5 . C5 . . C . . N 0 . . . . no no . . . . 42.838 . 21.798 . 42.264 . -0.202 -0.619 4.324 19 . 4547 T3P C5M . C5M . . C . . N 0 . . . . no no . . . . 43.056 . 22.907 . 43.320 . -0.154 -1.368 5.631 20 . 4547 T3P C6 . C6 . . C . . N 0 . . . . no no . . . . 41.580 . 21.451 . 41.839 . 0.270 -1.185 3.193 21 . 4547 T3P HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 36.104 . 18.258 . 44.609 . -1.947 -0.064 -5.472 22 . 4547 T3P HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 38.555 . 18.322 . 44.958 . -2.869 -0.474 -2.632 23 . 4547 T3P H5' . H5' . . H . . N 0 . . . . no no . . . . 37.384 . 23.480 . 42.568 . 4.123 1.524 -2.097 24 . 4547 T3P H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 38.939 . 21.863 . 43.075 . 2.161 0.727 -2.974 25 . 4547 T3P H5'' . H5'' . . H . . N 0 . . . . no no . . . . 37.390 . 21.366 . 43.473 . 1.915 1.714 -1.513 26 . 4547 T3P H4' . H4' . . H . . N 0 . . . . no no . . . . 37.027 . 20.358 . 41.139 . 2.114 -1.340 -1.546 27 . 4547 T3P H3' . H3' . . H . . N 0 . . . . no no . . . . 39.095 . 19.473 . 43.098 . -0.250 0.616 -1.467 28 . 4547 T3P H2' . H2' . . H . . N 0 . . . . no no . . . . 40.477 . 18.196 . 41.592 . -0.568 -2.242 -0.536 29 . 4547 T3P H2'' . H2'' . . H . . N 0 . . . . no no . . . . 39.268 . 17.905 . 40.501 . -1.310 -0.751 0.122 30 . 4547 T3P H1' . H1' . . H . . N 0 . . . . no no . . . . 40.152 . 19.839 . 39.255 . 1.121 -2.099 1.006 31 . 4547 T3P H3 . H3 . . H . . N 0 . . . . no no . . . . 44.532 . 19.633 . 40.362 . -1.147 2.233 3.038 32 . 4547 T3P H51 . H51 . . H . . N 0 . . . . no no . . . . 42.172 . 23.434 . 43.748 . -0.579 -0.749 6.421 33 . 4547 T3P H52 . H52 . . H . . N 0 . . . . no no . . . . 43.662 . 22.488 . 44.157 . -0.729 -2.290 5.543 34 . 4547 T3P H53 . H53 . . H . . N 0 . . . . no no . . . . 43.756 . 23.666 . 42.900 . 0.880 -1.608 5.874 35 . 4547 T3P H6 . H6 . . H . . N 0 . . . . no no . . . . 40.724 . 21.990 . 42.278 . 0.687 -2.181 3.218 36 . 4547 T3P 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 . 4547 T3P 2 . SING P OP2 no N 2 . 4547 T3P 3 . SING P OP3 no N 3 . 4547 T3P 4 . SING P O3' no N 4 . 4547 T3P 5 . SING OP2 HOP2 no N 5 . 4547 T3P 6 . SING OP3 HOP3 no N 6 . 4547 T3P 7 . SING O5' C5' no N 7 . 4547 T3P 8 . SING O5' H5' no N 8 . 4547 T3P 9 . SING C5' C4' no N 9 . 4547 T3P 10 . SING C5' H5'1 no N 10 . 4547 T3P 11 . SING C5' H5'' no N 11 . 4547 T3P 12 . SING C4' O4' no N 12 . 4547 T3P 13 . SING C4' C3' no N 13 . 4547 T3P 14 . SING C4' H4' no N 14 . 4547 T3P 15 . SING O4' C1' no N 15 . 4547 T3P 16 . SING C3' O3' no N 16 . 4547 T3P 17 . SING C3' C2' no N 17 . 4547 T3P 18 . SING C3' H3' no N 18 . 4547 T3P 19 . SING C2' C1' no N 19 . 4547 T3P 20 . SING C2' H2' no N 20 . 4547 T3P 21 . SING C2' H2'' no N 21 . 4547 T3P 22 . SING C1' N1 no N 22 . 4547 T3P 23 . SING C1' H1' no N 23 . 4547 T3P 24 . SING N1 C2 no N 24 . 4547 T3P 25 . SING N1 C6 no N 25 . 4547 T3P 26 . DOUB C2 O2 no N 26 . 4547 T3P 27 . SING C2 N3 no N 27 . 4547 T3P 28 . SING N3 C4 no N 28 . 4547 T3P 29 . SING N3 H3 no N 29 . 4547 T3P 30 . DOUB C4 O4 no N 30 . 4547 T3P 31 . SING C4 C5 no N 31 . 4547 T3P 32 . SING C5 C5M no N 32 . 4547 T3P 33 . DOUB C5 C6 no N 33 . 4547 T3P 34 . SING C5M H51 no N 34 . 4547 T3P 35 . SING C5M H52 no N 35 . 4547 T3P 36 . SING C5M H53 no N 36 . 4547 T3P 37 . SING C6 H6 no N 37 . 4547 T3P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4547 _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(ATGG-3'-3'-(ALPHA-T)-5'-5'-GCTC)-3' . . . 1 $DNA . . 0.89 . . mM . . . . 4547 1 2 RNA . . . 2 $RNA . . 0.89 . . mM . . . . 4547 1 3 NaCl . . . . . . . 50 . . mM . . . . 4547 1 4 NaPhosphate . . . . . . . 10 . . mM . . . . 4547 1 5 EDTA . . . . . . . 0.5 . . mM . . . . 4547 1 6 D2O . . . . . . . . . . % . . . . 4547 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4547 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 5'-D(ATGG-3'-3'-(ALPHA-T)-5'-5'-GCTC)-3' . . . 1 $DNA . . 0.89 . . mM . . . . 4547 2 2 RNA . . . 2 $RNA . . 0.89 . . mM . . . . 4547 2 3 NaCl . . . . . . . 50 . . mM . . . . 4547 2 4 NaPhosphate . . . . . . . 10 . . mM . . . . 4547 2 5 EDTA . . . . . . . 0.5 . . mM . . . . 4547 2 6 D2O . . . . . . . 10 . . % . . . . 4547 2 7 H2O . . . . . . . 90 . . % . . . . 4547 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4547 _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 6.6 . n/a 4547 1 temperature 298 . K 4547 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 4547 _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 pH 6.7 . n/a 4547 2 temperature 298 . K 4547 2 stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 4547 _Software.ID 1 _Software.Name UXNMR _Software.Version 2.1 _Software.Details BRUKER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 4547 1 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 4547 _Software.ID 2 _Software.Name MARDIGRAS _Software.Version 3.2 _Software.Details 'BORGIAS & JAMES, 1989' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 4547 2 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 4547 _Software.ID 3 _Software.Name CORMA _Software.Version 5.2 _Software.Details 'BORGIAS & JAMES, 1988' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4547 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 4547 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.33 _Software.Details UCSF loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4547 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 4547 _Software.ID 5 _Software.Name AMBER _Software.Version 4.1 _Software.Details 'PEARLMAN ET AL., 1995' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4547 5 'structure solution' 4547 5 stop_ save_ save_SPHINX_LINSHA _Software.Sf_category software _Software.Sf_framecode SPHINX_LINSHA _Software.Entry_ID 4547 _Software.ID 6 _Software.Name SPHINX-LINSHA _Software.Version N/A _Software.Details 'WIDMER & WUTHRICH, 1987' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4547 6 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 4547 _Software.ID 7 _Software.Name CURVES _Software.Version 5.1 _Software.Details 'LAVERY & SKLENAR, 1996' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4547 7 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 4547 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4547 _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 Bruker AMX . 600 . . . 4547 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 4547 _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_spectrometer . . . . . . . . . . . . . . . . 4547 1 2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4547 1 3 '31P-1H CORRELATION SPECTROSCOPY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4547 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4547 _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_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4547 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 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_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4547 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '31P-1H CORRELATION SPECTROSCOPY' _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_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4547 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4547 1 P 31 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4547 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 4547 _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_one _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 . 4547 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 DA H2 H 1 8.037 . . 1 . . . . . . . . 4547 1 2 . 1 1 1 1 DA H8 H 1 8.234 . . 1 . . . . . . . . 4547 1 3 . 1 1 1 1 DA H1' H 1 6.252 . . 1 . . . . . . . . 4547 1 4 . 1 1 1 1 DA H2' H 1 2.720 . . 1 . . . . . . . . 4547 1 5 . 1 1 1 1 DA H2'' H 1 2.838 . . 1 . . . . . . . . 4547 1 6 . 1 1 1 1 DA H3' H 1 4.867 . . 1 . . . . . . . . 4547 1 7 . 1 1 1 1 DA H4' H 1 4.268 . . 1 . . . . . . . . 4547 1 8 . 1 1 1 1 DA H5' H 1 3.842 . . 2 . . . . . . . . 4547 1 9 . 1 1 1 1 DA H5'' H 1 3.842 . . 2 . . . . . . . . 4547 1 10 . 1 1 2 2 DT H6 H 1 7.480 . . 1 . . . . . . . . 4547 1 11 . 1 1 2 2 DT H71 H 1 1.487 . . 1 . . . . . . . . 4547 1 12 . 1 1 2 2 DT H72 H 1 1.487 . . 1 . . . . . . . . 4547 1 13 . 1 1 2 2 DT H73 H 1 1.487 . . 1 . . . . . . . . 4547 1 14 . 1 1 2 2 DT H1' H 1 6.090 . . 1 . . . . . . . . 4547 1 15 . 1 1 2 2 DT H2' H 1 2.356 . . 1 . . . . . . . . 4547 1 16 . 1 1 2 2 DT H2'' H 1 2.627 . . 1 . . . . . . . . 4547 1 17 . 1 1 2 2 DT H3' H 1 4.916 . . 1 . . . . . . . . 4547 1 18 . 1 1 2 2 DT H4' H 1 4.326 . . 1 . . . . . . . . 4547 1 19 . 1 1 2 2 DT H5' H 1 4.196 . . 2 . . . . . . . . 4547 1 20 . 1 1 2 2 DT H5'' H 1 4.146 . . 2 . . . . . . . . 4547 1 21 . 1 1 2 2 DT P P 31 -0.53 . . 1 . . . . . . . . 4547 1 22 . 1 1 3 3 DG H1 H 1 12.45 . . 1 . . . . . . . . 4547 1 23 . 1 1 3 3 DG H8 H 1 7.776 . . 1 . . . . . . . . 4547 1 24 . 1 1 3 3 DG H1' H 1 5.948 . . 1 . . . . . . . . 4547 1 25 . 1 1 3 3 DG H2' H 1 2.625 . . 1 . . . . . . . . 4547 1 26 . 1 1 3 3 DG H2'' H 1 2.768 . . 1 . . . . . . . . 4547 1 27 . 1 1 3 3 DG H3' H 1 4.961 . . 1 . . . . . . . . 4547 1 28 . 1 1 3 3 DG H4' H 1 4.416 . . 1 . . . . . . . . 4547 1 29 . 1 1 3 3 DG H5' H 1 4.203 . . 2 . . . . . . . . 4547 1 30 . 1 1 3 3 DG H5'' H 1 4.203 . . 2 . . . . . . . . 4547 1 31 . 1 1 3 3 DG P P 31 -0.44 . . 1 . . . . . . . . 4547 1 32 . 1 1 4 4 DG H1 H 1 12.90 . . 1 . . . . . . . . 4547 1 33 . 1 1 4 4 DG H8 H 1 7.519 . . 1 . . . . . . . . 4547 1 34 . 1 1 4 4 DG H1' H 1 5.974 . . 1 . . . . . . . . 4547 1 35 . 1 1 4 4 DG H2' H 1 2.619 . . 1 . . . . . . . . 4547 1 36 . 1 1 4 4 DG H2'' H 1 2.706 . . 1 . . . . . . . . 4547 1 37 . 1 1 4 4 DG H3' H 1 4.982 . . 1 . . . . . . . . 4547 1 38 . 1 1 4 4 DG H4' H 1 4.434 . . 1 . . . . . . . . 4547 1 39 . 1 1 4 4 DG H5' H 1 4.225 . . 2 . . . . . . . . 4547 1 40 . 1 1 4 4 DG H5'' H 1 4.225 . . 2 . . . . . . . . 4547 1 41 . 1 1 4 4 DG P P 31 -0.42 . . 1 . . . . . . . . 4547 1 42 . 1 1 5 5 T3P H3 H 1 13.29 . . 1 . . . . . . . . 4547 1 43 . 1 1 5 5 T3P H6 H 1 7.403 . . 1 . . . . . . . . 4547 1 44 . 1 1 5 5 T3P H51 H 1 1.295 . . 1 . . . . . . . . 4547 1 45 . 1 1 5 5 T3P H52 H 1 1.295 . . 1 . . . . . . . . 4547 1 46 . 1 1 5 5 T3P H53 H 1 1.295 . . 1 . . . . . . . . 4547 1 47 . 1 1 5 5 T3P H1' H 1 6.342 . . 1 . . . . . . . . 4547 1 48 . 1 1 5 5 T3P H2' H 1 3.090 . . 1 . . . . . . . . 4547 1 49 . 1 1 5 5 T3P H2'' H 1 2.094 . . 1 . . . . . . . . 4547 1 50 . 1 1 5 5 T3P H3' H 1 5.096 . . 1 . . . . . . . . 4547 1 51 . 1 1 5 5 T3P H4' H 1 4.821 . . 1 . . . . . . . . 4547 1 52 . 1 1 5 5 T3P H5' H 1 4.100 . . 1 . . . . . . . . 4547 1 53 . 1 1 5 5 T3P H5'' H 1 3.945 . . 1 . . . . . . . . 4547 1 54 . 1 1 5 5 T3P P P 31 -1.92 . . 1 . . . . . . . . 4547 1 55 . 1 1 6 6 DG H1 H 1 12.38 . . 1 . . . . . . . . 4547 1 56 . 1 1 6 6 DG H8 H 1 7.622 . . 1 . . . . . . . . 4547 1 57 . 1 1 6 6 DG H1' H 1 6.025 . . 1 . . . . . . . . 4547 1 58 . 1 1 6 6 DG H2' H 1 2.779 . . 1 . . . . . . . . 4547 1 59 . 1 1 6 6 DG H2'' H 1 2.701 . . 1 . . . . . . . . 4547 1 60 . 1 1 6 6 DG H3' H 1 4.619 . . 1 . . . . . . . . 4547 1 61 . 1 1 6 6 DG H4' H 1 4.384 . . 1 . . . . . . . . 4547 1 62 . 1 1 6 6 DG H5' H 1 4.175 . . 2 . . . . . . . . 4547 1 63 . 1 1 6 6 DG H5'' H 1 4.175 . . 2 . . . . . . . . 4547 1 64 . 1 1 6 6 DG P P 31 0.52 . . 1 . . . . . . . . 4547 1 65 . 1 1 7 7 DC H41 H 1 8.39 . . 1 . . . . . . . . 4547 1 66 . 1 1 7 7 DC H42 H 1 6.58 . . 1 . . . . . . . . 4547 1 67 . 1 1 7 7 DC H5 H 1 5.117 . . 1 . . . . . . . . 4547 1 68 . 1 1 7 7 DC H6 H 1 7.444 . . 1 . . . . . . . . 4547 1 69 . 1 1 7 7 DC H1' H 1 5.846 . . 1 . . . . . . . . 4547 1 70 . 1 1 7 7 DC H2' H 1 2.331 . . 1 . . . . . . . . 4547 1 71 . 1 1 7 7 DC H2'' H 1 2.570 . . 1 . . . . . . . . 4547 1 72 . 1 1 7 7 DC H3' H 1 4.601 . . 1 . . . . . . . . 4547 1 73 . 1 1 7 7 DC H4' H 1 4.245 . . 1 . . . . . . . . 4547 1 74 . 1 1 7 7 DC H5' H 1 4.187 . . 2 . . . . . . . . 4547 1 75 . 1 1 7 7 DC H5'' H 1 4.126 . . 2 . . . . . . . . 4547 1 76 . 1 1 7 7 DC P P 31 -0.47 . . 1 . . . . . . . . 4547 1 77 . 1 1 8 8 DT H3 H 1 13.85 . . 1 . . . . . . . . 4547 1 78 . 1 1 8 8 DT H6 H 1 7.657 . . 1 . . . . . . . . 4547 1 79 . 1 1 8 8 DT H71 H 1 1.492 . . 1 . . . . . . . . 4547 1 80 . 1 1 8 8 DT H72 H 1 1.492 . . 1 . . . . . . . . 4547 1 81 . 1 1 8 8 DT H73 H 1 1.492 . . 1 . . . . . . . . 4547 1 82 . 1 1 8 8 DT H1' H 1 6.092 . . 1 . . . . . . . . 4547 1 83 . 1 1 8 8 DT H2' H 1 2.323 . . 1 . . . . . . . . 4547 1 84 . 1 1 8 8 DT H2'' H 1 2.614 . . 1 . . . . . . . . 4547 1 85 . 1 1 8 8 DT H3' H 1 4.838 . . 1 . . . . . . . . 4547 1 86 . 1 1 8 8 DT H4' H 1 4.224 . . 1 . . . . . . . . 4547 1 87 . 1 1 8 8 DT H5' H 1 4.186 . . 2 . . . . . . . . 4547 1 88 . 1 1 8 8 DT H5'' H 1 4.119 . . 2 . . . . . . . . 4547 1 89 . 1 1 8 8 DT P P 31 -0.96 . . 1 . . . . . . . . 4547 1 90 . 1 1 9 9 DC H41 H 1 8.22 . . 1 . . . . . . . . 4547 1 91 . 1 1 9 9 DC H42 H 1 6.85 . . 1 . . . . . . . . 4547 1 92 . 1 1 9 9 DC H5 H 1 5.630 . . 1 . . . . . . . . 4547 1 93 . 1 1 9 9 DC H6 H 1 7.623 . . 1 . . . . . . . . 4547 1 94 . 1 1 9 9 DC H1' H 1 6.264 . . 1 . . . . . . . . 4547 1 95 . 1 1 9 9 DC H2' H 1 2.171 . . 1 . . . . . . . . 4547 1 96 . 1 1 9 9 DC H2'' H 1 2.258 . . 1 . . . . . . . . 4547 1 97 . 1 1 9 9 DC H3' H 1 4.524 . . 1 . . . . . . . . 4547 1 98 . 1 1 9 9 DC H4' H 1 4.040 . . 1 . . . . . . . . 4547 1 99 . 1 1 9 9 DC H5' H 1 4.195 . . 2 . . . . . . . . 4547 1 100 . 1 1 9 9 DC H5'' H 1 4.093 . . 2 . . . . . . . . 4547 1 101 . 1 1 9 9 DC P P 31 -0.45 . . 1 . . . . . . . . 4547 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 4547 _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_one _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 . 4547 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 G H8 H 1 7.970 . . 1 . . . . . . . . 4547 2 2 . 2 2 1 1 G H1' H 1 5.631 . . 1 . . . . . . . . 4547 2 3 . 2 2 1 1 G H2' H 1 4.814 . . 1 . . . . . . . . 4547 2 4 . 2 2 1 1 G H3' H 1 4.621 . . 1 . . . . . . . . 4547 2 5 . 2 2 1 1 G H4' H 1 4.338 . . 1 . . . . . . . . 4547 2 6 . 2 2 1 1 G H5' H 1 3.988 . . 1 . . . . . . . . 4547 2 7 . 2 2 1 1 G H5'' H 1 3.889 . . 1 . . . . . . . . 4547 2 8 . 2 2 2 2 A H2 H 1 7.742 . . 1 . . . . . . . . 4547 2 9 . 2 2 2 2 A H8 H 1 8.057 . . 1 . . . . . . . . 4547 2 10 . 2 2 2 2 A H1' H 1 6.034 . . 1 . . . . . . . . 4547 2 11 . 2 2 2 2 A H2' H 1 4.805 . . 1 . . . . . . . . 4547 2 12 . 2 2 2 2 A H3' H 1 4.743 . . 1 . . . . . . . . 4547 2 13 . 2 2 2 2 A H4' H 1 4.542 . . 1 . . . . . . . . 4547 2 14 . 2 2 2 2 A H5' H 1 4.272 . . 2 . . . . . . . . 4547 2 15 . 2 2 2 2 A H5'' H 1 4.272 . . 2 . . . . . . . . 4547 2 16 . 2 2 2 2 A P P 31 -0.11 . . 1 . . . . . . . . 4547 2 17 . 2 2 3 3 G H1 H 1 13.22 . . 1 . . . . . . . . 4547 2 18 . 2 2 3 3 G H8 H 1 7.255 . . 1 . . . . . . . . 4547 2 19 . 2 2 3 3 G H1' H 1 5.564 . . 1 . . . . . . . . 4547 2 20 . 2 2 3 3 G H2' H 1 4.448 . . 1 . . . . . . . . 4547 2 21 . 2 2 3 3 G H3' H 1 4.392 . . 1 . . . . . . . . 4547 2 22 . 2 2 3 3 G H4' H 1 4.471 . . 1 . . . . . . . . 4547 2 23 . 2 2 3 3 G H5' H 1 4.113 . . 2 . . . . . . . . 4547 2 24 . 2 2 3 3 G H5'' H 1 4.113 . . 2 . . . . . . . . 4547 2 25 . 2 2 3 3 G P P 31 -0.22 . . 1 . . . . . . . . 4547 2 26 . 2 2 4 4 C H41 H 1 8.34 . . 1 . . . . . . . . 4547 2 27 . 2 2 4 4 C H42 H 1 6.76 . . 1 . . . . . . . . 4547 2 28 . 2 2 4 4 C H5 H 1 5.194 . . 1 . . . . . . . . 4547 2 29 . 2 2 4 4 C H6 H 1 7.549 . . 1 . . . . . . . . 4547 2 30 . 2 2 4 4 C H1' H 1 5.409 . . 1 . . . . . . . . 4547 2 31 . 2 2 4 4 C H2' H 1 4.563 . . 1 . . . . . . . . 4547 2 32 . 2 2 4 4 C H3' H 1 4.468 . . 1 . . . . . . . . 4547 2 33 . 2 2 4 4 C H4' H 1 4.414 . . 1 . . . . . . . . 4547 2 34 . 2 2 4 4 C H5' H 1 4.084 . . 2 . . . . . . . . 4547 2 35 . 2 2 4 4 C H5'' H 1 4.084 . . 2 . . . . . . . . 4547 2 36 . 2 2 4 4 C P P 31 -0.66 . . 1 . . . . . . . . 4547 2 37 . 2 2 5 5 A H2 H 1 7.338 . . 1 . . . . . . . . 4547 2 38 . 2 2 5 5 A H8 H 1 8.037 . . 1 . . . . . . . . 4547 2 39 . 2 2 5 5 A H1' H 1 5.888 . . 1 . . . . . . . . 4547 2 40 . 2 2 5 5 A H2' H 1 4.598 . . 1 . . . . . . . . 4547 2 41 . 2 2 5 5 A H3' H 1 4.637 . . 1 . . . . . . . . 4547 2 42 . 2 2 5 5 A H4' H 1 4.471 . . 1 . . . . . . . . 4547 2 43 . 2 2 5 5 A H5' H 1 4.132 . . 2 . . . . . . . . 4547 2 44 . 2 2 5 5 A H5'' H 1 4.132 . . 2 . . . . . . . . 4547 2 45 . 2 2 5 5 A P P 31 -0.39 . . 1 . . . . . . . . 4547 2 46 . 2 2 6 6 C H41 H 1 8.31 . . 1 . . . . . . . . 4547 2 47 . 2 2 6 6 C H42 H 1 6.89 . . 1 . . . . . . . . 4547 2 48 . 2 2 6 6 C H5 H 1 5.238 . . 1 . . . . . . . . 4547 2 49 . 2 2 6 6 C H6 H 1 7.515 . . 1 . . . . . . . . 4547 2 50 . 2 2 6 6 C H1' H 1 5.303 . . 1 . . . . . . . . 4547 2 51 . 2 2 6 6 C H2' H 1 4.273 . . 1 . . . . . . . . 4547 2 52 . 2 2 6 6 C H3' H 1 4.350 . . 1 . . . . . . . . 4547 2 53 . 2 2 6 6 C H4' H 1 4.335 . . 1 . . . . . . . . 4547 2 54 . 2 2 6 6 C H5' H 1 4.051 . . 2 . . . . . . . . 4547 2 55 . 2 2 6 6 C H5'' H 1 4.051 . . 2 . . . . . . . . 4547 2 56 . 2 2 6 6 C P P 31 -0.65 . . 1 . . . . . . . . 4547 2 57 . 2 2 7 7 C H41 H 1 8.44 . . 1 . . . . . . . . 4547 2 58 . 2 2 7 7 C H42 H 1 6.99 . . 1 . . . . . . . . 4547 2 59 . 2 2 7 7 C H5 H 1 5.526 . . 1 . . . . . . . . 4547 2 60 . 2 2 7 7 C H6 H 1 7.753 . . 1 . . . . . . . . 4547 2 61 . 2 2 7 7 C H1' H 1 5.427 . . 1 . . . . . . . . 4547 2 62 . 2 2 7 7 C H2' H 1 4.361 . . 1 . . . . . . . . 4547 2 63 . 2 2 7 7 C H3' H 1 4.531 . . 1 . . . . . . . . 4547 2 64 . 2 2 7 7 C H4' H 1 4.527 . . 1 . . . . . . . . 4547 2 65 . 2 2 7 7 C H5' H 1 4.075 . . 2 . . . . . . . . 4547 2 66 . 2 2 7 7 C H5'' H 1 4.075 . . 2 . . . . . . . . 4547 2 67 . 2 2 7 7 C P P 31 -0.72 . . 1 . . . . . . . . 4547 2 68 . 2 2 8 8 A H2 H 1 7.640 . . 1 . . . . . . . . 4547 2 69 . 2 2 8 8 A H8 H 1 8.201 . . 1 . . . . . . . . 4547 2 70 . 2 2 8 8 A H1' H 1 5.991 . . 1 . . . . . . . . 4547 2 71 . 2 2 8 8 A H2' H 1 4.382 . . 1 . . . . . . . . 4547 2 72 . 2 2 8 8 A H3' H 1 4.711 . . 1 . . . . . . . . 4547 2 73 . 2 2 8 8 A H4' H 1 4.466 . . 1 . . . . . . . . 4547 2 74 . 2 2 8 8 A H5' H 1 4.133 . . 2 . . . . . . . . 4547 2 75 . 2 2 8 8 A H5'' H 1 4.133 . . 2 . . . . . . . . 4547 2 76 . 2 2 8 8 A P P 31 -0.49 . . 1 . . . . . . . . 4547 2 77 . 2 2 9 9 U H5 H 1 5.358 . . 1 . . . . . . . . 4547 2 78 . 2 2 9 9 U H6 H 1 7.577 . . 1 . . . . . . . . 4547 2 79 . 2 2 9 9 U H1' H 1 5.750 . . 1 . . . . . . . . 4547 2 80 . 2 2 9 9 U H2' H 1 4.042 . . 1 . . . . . . . . 4547 2 81 . 2 2 9 9 U H3' H 1 4.173 . . 1 . . . . . . . . 4547 2 82 . 2 2 9 9 U H4' H 1 4.382 . . 1 . . . . . . . . 4547 2 83 . 2 2 9 9 U P P 31 -0.43 . . 1 . . . . . . . . 4547 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4547 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4547 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHH . 1 1 1 1 DA H1' H 1 . . 1 1 1 1 DA H2' H 1 . 6.8 . . 0.5 . . . . . . . . . . . 4547 1 2 3JHH . 1 1 1 1 DA H1' H 1 . . 1 1 1 1 DA H2'' H 1 . 6.1 . . 0.4 . . . . . . . . . . . 4547 1 3 3JHH . 1 1 1 1 DA H2' H 1 . . 1 1 1 1 DA H3' H 1 . 6.0 . . 0.4 . . . . . . . . . . . 4547 1 4 3JHH . 1 1 1 1 DA H2'' H 1 . . 1 1 1 1 DA H3' H 1 . 4.5 . . 0.7 . . . . . . . . . . . 4547 1 5 3JHH . 1 1 2 2 DT H1' H 1 . . 1 1 2 2 DT H2' H 1 . 9.2 . . 0.7 . . . . . . . . . . . 4547 1 6 3JHH . 1 1 2 2 DT H1' H 1 . . 1 1 2 2 DT H2'' H 1 . 5.8 . . 0.7 . . . . . . . . . . . 4547 1 7 3JHH . 1 1 2 2 DT H2' H 1 . . 1 1 2 2 DT H3' H 1 . 6.2 . . 0.5 . . . . . . . . . . . 4547 1 8 3JHH . 1 1 2 2 DT H2'' H 1 . . 1 1 2 2 DT H3' H 1 . . . 2.5 . . . . . . . . . . . . 4547 1 9 3JHH . 1 1 3 3 DG H1' H 1 . . 1 1 3 3 DG H2' H 1 . 9.4 . . 0.5 . . . . . . . . . . . 4547 1 10 3JHH . 1 1 3 3 DG H1' H 1 . . 1 1 3 3 DG H2'' H 1 . 5.7 . . 0.4 . . . . . . . . . . . 4547 1 11 3JHH . 1 1 3 3 DG H2' H 1 . . 1 1 3 3 DG H3' H 1 . 5.7 . . 0.4 . . . . . . . . . . . 4547 1 12 3JHH . 1 1 3 3 DG H2'' H 1 . . 1 1 3 3 DG H3' H 1 . . . 2.5 . . . . . . . . . . . . 4547 1 13 3JHH . 1 1 4 4 DG H1' H 1 . . 1 1 4 4 DG H2' H 1 . 9.8 . . 0.5 . . . . . . . . . . . 4547 1 14 3JHH . 1 1 4 4 DG H1' H 1 . . 1 1 4 4 DG H2'' H 1 . 5.7 . . 0.4 . . . . . . . . . . . 4547 1 15 3JHH . 1 1 4 4 DG H2' H 1 . . 1 1 4 4 DG H3' H 1 . 5.7 . . 0.4 . . . . . . . . . . . 4547 1 16 3JHH . 1 1 4 4 DG H2'' H 1 . . 1 1 4 4 DG H3' H 1 . . . 2.5 . . . . . . . . . . . . 4547 1 17 3JHH . 1 1 5 5 T3P H1' H 1 . . 1 1 5 5 T3P H2' H 1 . 8.3 . . 0.5 . . . . . . . . . . . 4547 1 18 3JHH . 1 1 5 5 T3P H1' H 1 . . 1 1 5 5 T3P H2'' H 1 . 3.0 . . 0.7 . . . . . . . . . . . 4547 1 19 3JHH . 1 1 5 5 T3P H2' H 1 . . 1 1 5 5 T3P H3' H 1 . 6.0 . . 0.5 . . . . . . . . . . . 4547 1 20 3JHH . 1 1 5 5 T3P H2'' H 1 . . 1 1 5 5 T3P H3' H 1 . . . 2.5 . . . . . . . . . . . . 4547 1 21 3JHH . 1 1 6 6 DG H1' H 1 . . 1 1 6 6 DG H2' H 1 . 3.5 . . 0.7 . . . . . . . . . . . 4547 1 22 3JHH . 1 1 6 6 DG H1' H 1 . . 1 1 6 6 DG H2'' H 1 . 7.1 . . 0.5 . . . . . . . . . . . 4547 1 23 3JHH . 1 1 6 6 DG H2' H 1 . . 1 1 6 6 DG H3' H 1 . 6.2 . . 0.5 . . . . . . . . . . . 4547 1 24 3JHH . 1 1 6 6 DG H2'' H 1 . . 1 1 6 6 DG H3' H 1 . 6.7 . . 0.7 . . . . . . . . . . . 4547 1 25 3JHH . 1 1 7 7 DC H1' H 1 . . 1 1 7 7 DC H2' H 1 . 3.0 . . 0.7 . . . . . . . . . . . 4547 1 26 3JHH . 1 1 7 7 DC H1' H 1 . . 1 1 7 7 DC H2'' H 1 . 7.2 . . 0.5 . . . . . . . . . . . 4547 1 27 3JHH . 1 1 7 7 DC H2' H 1 . . 1 1 7 7 DC H3' H 1 . 6.6 . . 0.5 . . . . . . . . . . . 4547 1 28 3JHH . 1 1 7 7 DC H2'' H 1 . . 1 1 7 7 DC H3' H 1 . 8.5 . . 0.7 . . . . . . . . . . . 4547 1 29 3JHH . 1 1 8 8 DT H1' H 1 . . 1 1 8 8 DT H2' H 1 . 6.4 . . 0.7 . . . . . . . . . . . 4547 1 30 3JHH . 1 1 8 8 DT H1' H 1 . . 1 1 8 8 DT H2'' H 1 . 6.4 . . 0.7 . . . . . . . . . . . 4547 1 31 3JHH . 1 1 8 8 DT H2' H 1 . . 1 1 8 8 DT H3' H 1 . 6.4 . . 0.5 . . . . . . . . . . . 4547 1 32 3JHH . 1 1 8 8 DT H2'' H 1 . . 1 1 8 8 DT H3' H 1 . 5.5 . . 0.7 . . . . . . . . . . . 4547 1 33 3JHH . 1 1 9 9 DC H1' H 1 . . 1 1 9 9 DC H2' H 1 . 6.5 . . 0.5 . . . . . . . . . . . 4547 1 34 3JHH . 1 1 9 9 DC H1' H 1 . . 1 1 9 9 DC H2'' H 1 . 6.8 . . 0.4 . . . . . . . . . . . 4547 1 35 3JHH . 1 1 9 9 DC H2' H 1 . . 1 1 9 9 DC H3' H 1 . 6.7 . . 0.4 . . . . . . . . . . . 4547 1 36 3JHH . 1 1 9 9 DC H2'' H 1 . . 1 1 9 9 DC H3' H 1 . 5.5 . . 0.7 . . . . . . . . . . . 4547 1 stop_ save_