data_5370 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5370 _Entry.Title ; Structure of a Beta-Alanine-Linked Polyamide Bound to a Full Helical Turn of Purine Tract DNA in the 1:1 Motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-05-09 _Entry.Accession_date 2002-05-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 A. Urbach . R. . 5370 2 J. Love . J. . 5370 3 S. Ross . A. . 5370 4 P. Dervan . B. . 5370 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5370 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 272 5370 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2002-05-30 . original author 'Original release.' 5370 2 . . 2002-06-27 . update author 'Update the citation.' 5370 1 . . 2010-07-15 . update BMRB 'update DNA residue label to two-letter code' 5370 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5370 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12079334 _Citation.Full_citation . _Citation.Title ; Structure of a Beta-Alanine-Linked Polyamide Bound to a Full Helical Turn of Purine Tract DNA in the 1:1 Motif ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 320 _Citation.Journal_issue 1 _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 55 _Citation.Page_last 71 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Urbach . R. . 5370 1 2 J. Love . J. . 5370 1 3 S. Ross . A. . 5370 1 4 P. Dervan . B. . 5370 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta alanine' 5370 1 'minor groove' 5370 1 polyamide 5370 1 'purine tract' 5370 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_complex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_complex _Assembly.Entry_ID 5370 _Assembly.ID 1 _Assembly.Name 'beta alanine linked polyamide bound to purine tract DNA' _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 ; The molecules are synthetic. The DNA is in double helical form, and the ligand is just a small molecule. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5370 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 5'-D(*CP*CP*AP*AP*AP*GP*AP*GP*AP*AP*GP*CP*G)-3' 1 $DNA_Strand_1 . . . . . . . . . 5370 1 2 5'-D(*CP*GP*CP*TP*TP*CP*TP*CP*TP*TP*TP*GP*G)-3' 2 $DNA_Strand_2 . . . . . . . . . 5370 1 3 'beta alanine linked polyamide' 3 $P11 . . . . . . . . . 5370 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 1LEJ . . . . . . 5370 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'beta alanine linked polyamide bound to purine tract DNA' system 5370 1 'DNA-P11 complex' abbreviation 5370 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_Strand_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_Strand_1 _Entity.Entry_ID 5370 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'helical turn of purine tract DNA' _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 CCAAAGAGAAGCG _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 13 _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 'helical turn of purine tract DNA' common 5370 1 'purine tract DNA' abbreviation 5370 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 . DC . 5370 1 2 . DC . 5370 1 3 . DA . 5370 1 4 . DA . 5370 1 5 . DA . 5370 1 6 . DG . 5370 1 7 . DA . 5370 1 8 . DG . 5370 1 9 . DA . 5370 1 10 . DA . 5370 1 11 . DG . 5370 1 12 . DC . 5370 1 13 . DG . 5370 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 . DC 1 1 5370 1 . DC 2 2 5370 1 . DA 3 3 5370 1 . DA 4 4 5370 1 . DA 5 5 5370 1 . DG 6 6 5370 1 . DA 7 7 5370 1 . DG 8 8 5370 1 . DA 9 9 5370 1 . DA 10 10 5370 1 . DG 11 11 5370 1 . DC 12 12 5370 1 . DG 13 13 5370 1 stop_ save_ save_DNA_Strand_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_Strand_2 _Entity.Entry_ID 5370 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'helical turn of purine tract DNA' _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 CGCTTCTCTTTGG _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 13 _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 'helical turn of purine tract DNA' common 5370 2 'purine tract DNA' abbreviation 5370 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 14 DC . 5370 2 2 15 DG . 5370 2 3 16 DC . 5370 2 4 17 DT . 5370 2 5 18 DT . 5370 2 6 19 DC . 5370 2 7 20 DT . 5370 2 8 21 DC . 5370 2 9 22 DT . 5370 2 10 23 DT . 5370 2 11 24 DT . 5370 2 12 25 DG . 5370 2 13 26 DG . 5370 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 5370 2 . DG 2 2 5370 2 . DC 3 3 5370 2 . DT 4 4 5370 2 . DT 5 5 5370 2 . DC 6 6 5370 2 . DT 7 7 5370 2 . DC 8 8 5370 2 . DT 9 9 5370 2 . DT 10 10 5370 2 . DT 11 11 5370 2 . DG 12 12 5370 2 . DG 13 13 5370 2 stop_ save_ save_P11 _Entity.Sf_category entity _Entity.Sf_framecode P11 _Entity.Entry_ID 5370 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name P11 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID P11 _Entity.Nonpolymer_comp_label $chem_comp_P11 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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_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 . P11 . 5370 3 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 5370 _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_Strand_1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'It is synthetic, and does not have a natural source.' . . 5370 1 2 2 $DNA_Strand_2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'It is synthetic, and does not have a natural source.' . . 5370 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 5370 _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_Strand_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5370 1 2 2 $DNA_Strand_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5370 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_P11 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_P11 _Chem_comp.Entry_ID 5370 _Chem_comp.ID P11 _Chem_comp.Provenance . _Chem_comp.Name 'IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-IMIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code P11 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2002-04-24 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code P11 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C41 H56 N17 O8' _Chem_comp.Formula_weight 914.992 _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 1LEJ _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 9 15:01:45 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 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)NCCC(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 5370 P11 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)NCCC(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5370 P11 Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C SMILES CACTVS 3.341 5370 P11 Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C SMILES_CANONICAL CACTVS 3.341 5370 P11 InChI=1S/C41H55N17O8/c1-53(2)17-8-12-42-31(59)9-13-44-37(62)28-20-26(22-56(28)5)48-41(66)36-52-30(24-58(36)7)50-33(61)11-15-46-39(64)35-51-29(23-57(35)6)49-32(60)10-14-45-38(63)27-19-25(21-55(27)4)47-40(65)34-43-16-18-54(34)3/h16,18-24H,8-15,17H2,1-7H3,(H,42,59)(H,44,62)(H,45,63)(H,46,64)(H,47,65)(H,48,66)(H,49,60)(H,50,61)/p+1 InChI InChI 1.03 5370 P11 O=C(c3nc(NC(=O)CCNC(=O)c2cc(NC(=O)c1nccn1C)cn2C)cn3C)NCCC(=O)Nc5nc(C(=O)Nc4cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c4)C)n(c5)C SMILES ACDLabs 10.04 5370 P11 XZTAUBIMIILCRT-UHFFFAOYSA-O InChIKey InChI 1.03 5370 P11 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 dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5370 P11 'N,N-dimethyl-3-{[3-({[1-methyl-4-({[1-methyl-4-({3-[({1-methyl-4-[(3-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}propanoyl)amino]-1H-imidazol-2-yl}carbonyl)amino]propanoyl}amino)-1H-imidazol-2-yl]carbonyl}amino)-1H-pyrrol-2-yl]carbonyl}amino)propanoyl]amino}propan-1-aminium (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 5370 P11 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 C2 . C2 . . C . . N 0 . . . . yes no . . . . 12.931 . 1.681 . 5.684 . 15.546 -4.581 -0.287 1 . 5370 P11 N3 . N3 . . N . . N 0 . . . . yes no . . . . 13.080 . 0.572 . 4.873 . 16.774 -5.054 -0.275 2 . 5370 P11 C4 . C4 . . C . . N 0 . . . . yes no . . . . 13.852 . -0.332 . 5.603 . 16.735 -6.379 -0.397 3 . 5370 P11 C5 . C5 . . C . . N 0 . . . . yes no . . . . 14.144 . 0.209 . 6.845 . 15.438 -6.762 -0.484 4 . 5370 P11 N2 . N2 . . N . . N 0 . . . . yes no . . . . 13.633 . 1.480 . 6.878 . 14.683 -5.634 -0.412 5 . 5370 P11 C3 . C3 . . C . . N 0 . . . . no no . . . . 13.794 . 2.431 . 8.002 . 13.220 -5.559 -0.464 6 . 5370 P11 C1 . C1 . . C . . N 0 . . . . no no . . . . 12.232 . 2.929 . 5.294 . 15.166 -3.162 -0.175 7 . 5370 P11 O1 . O1 . . O . . N 0 . . . . no no . . . . 12.269 . 3.909 . 6.034 . 13.993 -2.843 -0.199 8 . 5370 P11 N1 . N1 . . N . . N 0 . . . . no no . . . . 11.587 . 2.925 . 4.117 . 16.119 -2.217 -0.045 9 . 5370 P11 C7 . C7 . . C . . N 0 . . . . yes no . . . . 9.879 . 5.361 . 2.033 . 14.548 1.016 0.177 10 . 5370 P11 C8 . C8 . . C . . N 0 . . . . yes no . . . . 10.185 . 4.037 . 2.383 . 14.450 -0.353 0.043 11 . 5370 P11 C9 . C9 . . C . . N 0 . . . . yes no . . . . 11.029 . 4.051 . 3.508 . 15.756 -0.863 0.062 12 . 5370 P11 C10 . C10 . . C . . N 0 . . . . yes no . . . . 11.203 . 5.394 . 3.836 . 16.609 0.187 0.196 13 . 5370 P11 N5 . N5 . . N . . N 0 . . . . yes no . . . . 10.519 . 6.177 . 2.950 . 15.884 1.333 0.267 14 . 5370 P11 C11 . C11 . . C . . N 0 . . . . no no . . . . 10.597 . 7.656 . 2.937 . 16.433 2.683 0.414 15 . 5370 P11 C6 . C6 . . C . . N 0 . . . . no no . . . . 9.086 . 5.863 . 0.883 . 13.429 1.964 0.211 16 . 5370 P11 O2 . O2 . . O . . N 0 . . . . no no . . . . 8.943 . 7.081 . 0.689 . 13.647 3.162 0.229 17 . 5370 P11 N4 . N4 . . N . . N 0 . . . . no no . . . . 8.571 . 4.986 . 0.014 . 12.161 1.510 0.223 18 . 5370 P11 C13 . C13 . . C . . N 0 . . . . no no . . . . 7.785 . 5.411 . -1.138 . 11.043 2.454 0.144 19 . 5370 P11 C14 . C14 . . C . . N 0 . . . . no no . . . . 6.845 . 4.307 . -1.619 . 9.722 1.684 0.177 20 . 5370 P11 C12 . C12 . . C . . N 0 . . . . no no . . . . 6.004 . 4.730 . -2.823 . 8.572 2.655 0.095 21 . 5370 P11 O3 . O3 . . O . . N 0 . . . . no no . . . . 6.108 . 5.866 . -3.290 . 8.789 3.846 0.018 22 . 5370 P11 N6 . N6 . . N . . N 0 . . . . no no . . . . 5.179 . 3.791 . -3.327 . 7.304 2.200 0.107 23 . 5370 P11 C16 . C16 . . C . . N 0 . . . . yes no . . . . 2.736 . 3.486 . -5.903 . 4.220 3.886 -0.052 24 . 5370 P11 N9 . N9 . . N . . N 0 . . . . yes no . . . . 3.289 . 3.079 . -4.700 . 4.939 2.785 0.028 25 . 5370 P11 C18 . C18 . . C . . N 0 . . . . yes no . . . . 4.334 . 3.935 . -4.432 . 6.233 3.105 0.031 26 . 5370 P11 C19 . C19 . . C . . N 0 . . . . yes no . . . . 4.387 . 4.903 . -5.431 . 6.338 4.460 -0.059 27 . 5370 P11 N8 . N8 . . N . . N 0 . . . . yes no . . . . 3.422 . 4.603 . -6.356 . 5.071 4.954 -0.111 28 . 5370 P11 C17 . C17 . . C . . N 0 . . . . no no . . . . 3.190 . 5.380 . -7.594 . 4.691 6.365 -0.212 29 . 5370 P11 C15 . C15 . . C . . N 0 . . . . no no . . . . 1.647 . 2.797 . -6.635 . 2.749 3.955 -0.079 30 . 5370 P11 O4 . O4 . . O . . N 0 . . . . no no . . . . 1.406 . 3.067 . -7.825 . 2.192 5.033 -0.160 31 . 5370 P11 N7 . N7 . . N . . N 0 . . . . no no . . . . 0.977 . 1.862 . -5.969 . 2.021 2.823 -0.014 32 . 5370 P11 C21 . C21 . . C . . N 0 . . . . no no . . . . 0.033 . 0.955 . -6.615 . 0.557 2.891 -0.040 33 . 5370 P11 C22 . C22 . . C . . N 0 . . . . no no . . . . -0.478 . -0.090 . -5.623 . -0.021 1.477 0.046 34 . 5370 P11 C20 . C20 . . C . . N 0 . . . . no no . . . . -1.413 . -1.143 . -6.231 . -1.526 1.547 0.019 35 . 5370 P11 O5 . O5 . . O . . N 0 . . . . no no . . . . -1.604 . -1.197 . -7.453 . -2.082 2.622 -0.062 36 . 5370 P11 N10 . N10 . . N . . N 0 . . . . no no . . . . -2.022 . -1.939 . -5.338 . -2.254 0.415 0.084 37 . 5370 P11 C24 . C24 . . C . . N 0 . . . . yes no . . . . -4.717 . -4.283 . -5.328 . -5.730 -0.125 0.068 38 . 5370 P11 N13 . N13 . . N . . N 0 . . . . yes no . . . . -3.933 . -3.316 . -4.705 . -4.488 -0.561 0.110 39 . 5370 P11 C26 . C26 . . C . . N 0 . . . . yes no . . . . -2.980 . -2.915 . -5.635 . -3.656 0.480 0.059 40 . 5370 P11 C27 . C27 . . C . . N 0 . . . . yes no . . . . -3.178 . -3.637 . -6.805 . -4.400 1.617 -0.029 41 . 5370 P11 N12 . N12 . . N . . N 0 . . . . yes no . . . . -4.253 . -4.460 . -6.618 . -5.708 1.238 -0.023 42 . 5370 P11 C25 . C25 . . C . . N 0 . . . . no no . . . . -4.787 . -5.359 . -7.662 . -6.872 2.124 -0.101 43 . 5370 P11 C23 . C23 . . C . . N 0 . . . . no no . . . . -5.822 . -5.051 . -4.696 . -6.939 -0.966 0.107 44 . 5370 P11 O6 . O6 . . O . . N 0 . . . . no no . . . . -6.334 . -5.989 . -5.306 . -8.040 -0.451 0.055 45 . 5370 P11 N11 . N11 . . N . . N 0 . . . . no no . . . . -6.235 . -4.663 . -3.465 . -6.826 -2.306 0.198 46 . 5370 P11 C29 . C29 . . C . . N 0 . . . . yes no . . . . -8.714 . -5.815 . -1.068 . -10.118 -3.765 0.247 47 . 5370 P11 C30 . C30 . . C . . N 0 . . . . yes no . . . . -7.902 . -4.805 . -1.627 . -9.305 -2.653 0.191 48 . 5370 P11 C31 . C31 . . C . . N 0 . . . . yes no . . . . -7.184 . -5.353 . -2.692 . -7.980 -3.108 0.235 49 . 5370 P11 C32 . C32 . . C . . N 0 . . . . yes no . . . . -7.559 . -6.679 . -2.785 . -8.010 -4.464 0.326 50 . 5370 P11 N15 . N15 . . N . . N 0 . . . . yes no . . . . -8.444 . -6.978 . -1.784 . -9.306 -4.873 0.334 51 . 5370 P11 C33 . C33 . . C . . N 0 . . . . no no . . . . -8.958 . -8.340 . -1.509 . -9.763 -6.262 0.421 52 . 5370 P11 C28 . C28 . . C . . N 0 . . . . no no . . . . -9.676 . -5.746 . 0.059 . -11.585 -3.767 0.225 53 . 5370 P11 O7 . O7 . . O . . N 0 . . . . no no . . . . -10.192 . -6.763 . 0.523 . -12.194 -4.808 0.386 54 . 5370 P11 N14 . N14 . . N . . N 0 . . . . no no . . . . -9.991 . -4.540 . 0.544 . -12.257 -2.617 0.027 55 . 5370 P11 C35 . C35 . . C . . N 0 . . . . no no . . . . -11.040 . -4.302 . 1.532 . -13.719 -2.598 0.117 56 . 5370 P11 C36 . C36 . . C . . N 0 . . . . no no . . . . -10.458 . -4.337 . 2.944 . -14.229 -1.179 -0.148 57 . 5370 P11 C34 . C34 . . C . . N 0 . . . . no no . . . . -11.547 . -4.101 . 3.974 . -15.733 -1.160 -0.055 58 . 5370 P11 O8 . O8 . . O . . N 0 . . . . no no . . . . -12.238 . -5.042 . 4.350 . -16.338 -2.180 0.198 59 . 5370 P11 N16 . N16 . . N . . N 0 . . . . no no . . . . -11.667 . -2.839 . 4.403 . -16.405 -0.009 -0.253 60 . 5370 P11 C37 . C37 . . C . . N 0 . . . . no no . . . . -12.748 . -2.313 . 5.218 . -17.867 0.010 -0.163 61 . 5370 P11 C38 . C38 . . C . . N 0 . . . . no no . . . . -13.674 . -1.534 . 4.278 . -18.376 1.428 -0.428 62 . 5370 P11 C39 . C39 . . C . . N 0 . . . . no no . . . . -14.842 . -0.742 . 4.887 . -19.903 1.448 -0.334 63 . 5370 P11 N17 . N17 . . N . . N 1 . . . . no no . . . . -14.420 . 0.520 . 5.523 . -20.392 2.809 -0.588 64 . 5370 P11 C40 . C40 . . C . . N 0 . . . . no no . . . . -14.103 . 0.368 . 6.959 . -21.861 2.805 -0.616 65 . 5370 P11 C41 . C41 . . C . . N 0 . . . . no no . . . . -15.524 . 1.505 . 5.421 . -19.925 3.705 0.479 66 . 5370 P11 H4 . H4 . . H . . N 0 . . . . no no . . . . 14.120 . -1.298 . 5.172 . 17.591 -7.036 -0.422 67 . 5370 P11 H5 . H5 . . H . . N 0 . . . . no no . . . . 14.705 . -0.209 . 7.656 . 15.073 -7.773 -0.591 68 . 5370 P11 H31 . H31 . . H . . N 0 . . . . no no . . . . 12.824 . 2.665 . 8.449 . 12.817 -5.634 0.546 69 . 5370 P11 H32A . H32A . . H . . N 0 . . . . no no . . . . 14.243 . 3.340 . 7.634 . 12.920 -4.609 -0.906 70 . 5370 P11 H33 . H33 . . H . . N 0 . . . . no no . . . . 14.449 . 2.024 . 8.772 . 12.836 -6.380 -1.070 71 . 5370 P11 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 11.490 . 2.043 . 3.633 . 17.055 -2.472 -0.026 72 . 5370 P11 H8 . H8 . . H . . N 0 . . . . no no . . . . 9.846 . 3.153 . 1.855 . 13.539 -0.925 -0.053 73 . 5370 P11 H10 . H10 . . H . . N 0 . . . . no no . . . . 11.784 . 5.811 . 4.629 . 17.687 0.120 0.240 74 . 5370 P11 H111 . H111 . . H . . N 0 . . . . no no . . . . 11.043 . 7.982 . 1.996 . 16.681 3.084 -0.569 75 . 5370 P11 H112 . H112 . . H . . N 0 . . . . no no . . . . 11.215 . 8.019 . 3.756 . 15.694 3.326 0.893 76 . 5370 P11 H113 . H113 . . H . . N 0 . . . . no no . . . . 9.586 . 8.066 . 3.049 . 17.333 2.644 1.028 77 . 5370 P11 HN4 . HN4 . . H . . N 0 . . . . no no . . . . 8.727 . 3.992 . 0.147 . 11.987 0.557 0.285 78 . 5370 P11 H131 . H131 . . H . . N 0 . . . . no no . . . . 7.202 . 6.296 . -0.881 . 11.086 3.139 0.991 79 . 5370 P11 H132 . H132 . . H . . N 0 . . . . no no . . . . 8.460 . 5.665 . -1.947 . 11.111 3.020 -0.785 80 . 5370 P11 H141 . H141 . . H . . N 0 . . . . no no . . . . 7.434 . 3.439 . -1.907 . 9.679 0.999 -0.670 81 . 5370 P11 H142 . H142 . . H . . N 0 . . . . no no . . . . 6.179 . 4.051 . -0.798 . 9.654 1.118 1.106 82 . 5370 P11 HN6 . HN6 . . H . . N 0 . . . . no no . . . . 5.175 . 2.886 . -2.865 . 7.130 1.248 0.169 83 . 5370 P11 H19 . H19 . . H . . N 0 . . . . no no . . . . 5.077 . 5.728 . -5.552 . 7.253 5.033 -0.083 84 . 5370 P11 H171 . H171 . . H . . N 0 . . . . no no . . . . 3.670 . 6.370 . -7.508 . 4.612 6.646 -1.262 85 . 5370 P11 H172 . H172 . . H . . N 0 . . . . no no . . . . 2.133 . 5.536 . -7.766 . 3.729 6.518 0.278 86 . 5370 P11 H173 . H173 . . H . . N 0 . . . . no no . . . . 3.619 . 4.843 . -8.436 . 5.448 6.981 0.273 87 . 5370 P11 HN7 . HN7 . . H . . N 0 . . . . no no . . . . 1.161 . 1.761 . -4.972 . 2.465 1.963 0.051 88 . 5370 P11 H211 . H211 . . H . . N 0 . . . . no no . . . . -0.795 . 1.537 . -7.030 . 0.206 3.480 0.807 89 . 5370 P11 H212 . H212 . . H . . N 0 . . . . no no . . . . 0.541 . 0.449 . -7.447 . 0.232 3.360 -0.969 90 . 5370 P11 H221 . H221 . . H . . N 0 . . . . no no . . . . 0.378 . -0.587 . -5.170 . 0.331 0.888 -0.801 91 . 5370 P11 H222 . H222 . . H . . N 0 . . . . no no . . . . -1.017 . 0.439 . -4.842 . 0.304 1.008 0.975 92 . 5370 P11 H10N . H10N . . H . . N 0 . . . . no no . . . . -1.781 . -1.818 . -4.362 . -1.810 -0.445 0.149 93 . 5370 P11 H27 . H27 . . H . . N 0 . . . . no no . . . . -2.623 . -3.596 . -7.735 . -4.025 2.628 -0.091 94 . 5370 P11 H251 . H251 . . H . . N 0 . . . . no no . . . . -4.104 . -5.349 . -8.524 . -7.145 2.275 -1.145 95 . 5370 P11 H252 . H252 . . H . . N 0 . . . . no no . . . . -5.779 . -5.003 . -7.966 . -7.709 1.672 0.432 96 . 5370 P11 H253 . H253 . . H . . N 0 . . . . no no . . . . -4.835 . -6.383 . -7.262 . -6.628 3.084 0.354 97 . 5370 P11 H11N . H11N . . H . . N 0 . . . . no no . . . . -5.812 . -3.844 . -3.047 . -5.948 -2.716 0.239 98 . 5370 P11 H30 . H30 . . H . . N 0 . . . . no no . . . . -7.827 . -3.787 . -1.289 . -9.628 -1.625 0.118 99 . 5370 P11 H32 . H32 . . H . . N 0 . . . . no no . . . . -7.178 . -7.440 . -3.454 . -7.147 -5.111 0.382 100 . 5370 P11 H331 . H331 . . H . . N 0 . . . . no no . . . . -10.028 . -8.381 . -1.721 . -9.825 -6.559 1.468 101 . 5370 P11 H332 . H332 . . H . . N 0 . . . . no no . . . . -8.431 . -9.055 . -2.130 . -10.746 -6.351 -0.041 102 . 5370 P11 H333 . H333 . . H . . N 0 . . . . no no . . . . -8.777 . -8.612 . -0.475 . -9.057 -6.910 -0.099 103 . 5370 P11 H14N . H14N . . H . . N 0 . . . . no no . . . . -9.641 . -3.727 . 0.064 . -11.773 -1.801 -0.176 104 . 5370 P11 H351 . H351 . . H . . N 0 . . . . no no . . . . -11.821 . -5.063 . 1.463 . -14.138 -3.278 -0.624 105 . 5370 P11 H352 . H352 . . H . . N 0 . . . . no no . . . . -11.479 . -3.319 . 1.355 . -14.026 -2.913 1.114 106 . 5370 P11 H361 . H361 . . H . . N 0 . . . . no no . . . . -9.943 . -5.289 . 3.128 . -13.810 -0.499 0.593 107 . 5370 P11 H362 . H362 . . H . . N 0 . . . . no no . . . . -9.708 . -3.554 . 3.001 . -13.922 -0.864 -1.145 108 . 5370 P11 H16N . H16N . . H . . N 0 . . . . no no . . . . -11.032 . -2.133 . 4.030 . -15.921 0.807 -0.456 109 . 5370 P11 H371 . H371 . . H . . N 0 . . . . no no . . . . -12.306 . -1.669 . 5.973 . -18.286 -0.671 -0.904 110 . 5370 P11 H372 . H372 . . H . . N 0 . . . . no no . . . . -13.300 . -3.111 . 5.712 . -18.174 -0.306 0.834 111 . 5370 P11 H381 . H381 . . H . . N 0 . . . . no no . . . . -13.078 . -0.835 . 3.699 . -17.958 2.109 0.313 112 . 5370 P11 H382 . H382 . . H . . N 0 . . . . no no . . . . -14.101 . -2.255 . 3.562 . -18.070 1.744 -1.425 113 . 5370 P11 H391 . H391 . . H . . N 0 . . . . no no . . . . -15.402 . -1.370 . 5.585 . -20.322 0.767 -1.075 114 . 5370 P11 H392 . H392 . . H . . N 0 . . . . no no . . . . -15.492 . -0.517 . 4.042 . -20.210 1.132 0.663 115 . 5370 P11 H17N . H17N . . H . . N 0 . . . . no no . . . . -13.611 . 0.869 . 5.024 . -20.040 3.133 -1.477 116 . 5370 P11 H401 . H401 . . H . . N 0 . . . . no no . . . . -14.974 . 0.016 . 7.513 . -22.242 2.456 0.343 117 . 5370 P11 H402 . H402 . . H . . N 0 . . . . no no . . . . -13.794 . 1.323 . 7.359 . -22.224 3.816 -0.805 118 . 5370 P11 H403 . H403 . . H . . N 0 . . . . no no . . . . -13.294 . -0.350 . 7.099 . -22.207 2.141 -1.408 119 . 5370 P11 H411 . H411 . . H . . N 0 . . . . no no . . . . -15.196 . 2.461 . 5.797 . -18.836 3.708 0.500 120 . 5370 P11 H412 . H412 . . H . . N 0 . . . . no no . . . . -15.818 . 1.633 . 4.380 . -20.288 4.715 0.290 121 . 5370 P11 H413 . H413 . . H . . N 0 . . . . no no . . . . -16.371 . 1.185 . 6.017 . -20.306 3.355 1.439 122 . 5370 P11 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 C2 N3 yes N 1 . 5370 P11 2 . SING C2 N2 yes N 2 . 5370 P11 3 . SING C2 C1 no N 3 . 5370 P11 4 . SING N3 C4 yes N 4 . 5370 P11 5 . DOUB C4 C5 yes N 5 . 5370 P11 6 . SING C4 H4 no N 6 . 5370 P11 7 . SING C5 N2 yes N 7 . 5370 P11 8 . SING C5 H5 no N 8 . 5370 P11 9 . SING N2 C3 no N 9 . 5370 P11 10 . SING C3 H31 no N 10 . 5370 P11 11 . SING C3 H32A no N 11 . 5370 P11 12 . SING C3 H33 no N 12 . 5370 P11 13 . DOUB C1 O1 no N 13 . 5370 P11 14 . SING C1 N1 no N 14 . 5370 P11 15 . SING N1 C9 no N 15 . 5370 P11 16 . SING N1 HN1 no N 16 . 5370 P11 17 . DOUB C7 C8 yes N 17 . 5370 P11 18 . SING C7 N5 yes N 18 . 5370 P11 19 . SING C7 C6 no N 19 . 5370 P11 20 . SING C8 C9 yes N 20 . 5370 P11 21 . SING C8 H8 no N 21 . 5370 P11 22 . DOUB C9 C10 yes N 22 . 5370 P11 23 . SING C10 N5 yes N 23 . 5370 P11 24 . SING C10 H10 no N 24 . 5370 P11 25 . SING N5 C11 no N 25 . 5370 P11 26 . SING C11 H111 no N 26 . 5370 P11 27 . SING C11 H112 no N 27 . 5370 P11 28 . SING C11 H113 no N 28 . 5370 P11 29 . DOUB C6 O2 no N 29 . 5370 P11 30 . SING C6 N4 no N 30 . 5370 P11 31 . SING N4 C13 no N 31 . 5370 P11 32 . SING N4 HN4 no N 32 . 5370 P11 33 . SING C13 C14 no N 33 . 5370 P11 34 . SING C13 H131 no N 34 . 5370 P11 35 . SING C13 H132 no N 35 . 5370 P11 36 . SING C14 C12 no N 36 . 5370 P11 37 . SING C14 H141 no N 37 . 5370 P11 38 . SING C14 H142 no N 38 . 5370 P11 39 . DOUB C12 O3 no N 39 . 5370 P11 40 . SING C12 N6 no N 40 . 5370 P11 41 . SING N6 C18 no N 41 . 5370 P11 42 . SING N6 HN6 no N 42 . 5370 P11 43 . DOUB C16 N9 yes N 43 . 5370 P11 44 . SING C16 N8 yes N 44 . 5370 P11 45 . SING C16 C15 no N 45 . 5370 P11 46 . SING N9 C18 yes N 46 . 5370 P11 47 . DOUB C18 C19 yes N 47 . 5370 P11 48 . SING C19 N8 yes N 48 . 5370 P11 49 . SING C19 H19 no N 49 . 5370 P11 50 . SING N8 C17 no N 50 . 5370 P11 51 . SING C17 H171 no N 51 . 5370 P11 52 . SING C17 H172 no N 52 . 5370 P11 53 . SING C17 H173 no N 53 . 5370 P11 54 . DOUB C15 O4 no N 54 . 5370 P11 55 . SING C15 N7 no N 55 . 5370 P11 56 . SING N7 C21 no N 56 . 5370 P11 57 . SING N7 HN7 no N 57 . 5370 P11 58 . SING C21 C22 no N 58 . 5370 P11 59 . SING C21 H211 no N 59 . 5370 P11 60 . SING C21 H212 no N 60 . 5370 P11 61 . SING C22 C20 no N 61 . 5370 P11 62 . SING C22 H221 no N 62 . 5370 P11 63 . SING C22 H222 no N 63 . 5370 P11 64 . DOUB C20 O5 no N 64 . 5370 P11 65 . SING C20 N10 no N 65 . 5370 P11 66 . SING N10 C26 no N 66 . 5370 P11 67 . SING N10 H10N no N 67 . 5370 P11 68 . DOUB C24 N13 yes N 68 . 5370 P11 69 . SING C24 N12 yes N 69 . 5370 P11 70 . SING C24 C23 no N 70 . 5370 P11 71 . SING N13 C26 yes N 71 . 5370 P11 72 . DOUB C26 C27 yes N 72 . 5370 P11 73 . SING C27 N12 yes N 73 . 5370 P11 74 . SING C27 H27 no N 74 . 5370 P11 75 . SING N12 C25 no N 75 . 5370 P11 76 . SING C25 H251 no N 76 . 5370 P11 77 . SING C25 H252 no N 77 . 5370 P11 78 . SING C25 H253 no N 78 . 5370 P11 79 . DOUB C23 O6 no N 79 . 5370 P11 80 . SING C23 N11 no N 80 . 5370 P11 81 . SING N11 C31 no N 81 . 5370 P11 82 . SING N11 H11N no N 82 . 5370 P11 83 . DOUB C29 C30 yes N 83 . 5370 P11 84 . SING C29 N15 yes N 84 . 5370 P11 85 . SING C29 C28 no N 85 . 5370 P11 86 . SING C30 C31 yes N 86 . 5370 P11 87 . SING C30 H30 no N 87 . 5370 P11 88 . DOUB C31 C32 yes N 88 . 5370 P11 89 . SING C32 N15 yes N 89 . 5370 P11 90 . SING C32 H32 no N 90 . 5370 P11 91 . SING N15 C33 no N 91 . 5370 P11 92 . SING C33 H331 no N 92 . 5370 P11 93 . SING C33 H332 no N 93 . 5370 P11 94 . SING C33 H333 no N 94 . 5370 P11 95 . DOUB C28 O7 no N 95 . 5370 P11 96 . SING C28 N14 no N 96 . 5370 P11 97 . SING N14 C35 no N 97 . 5370 P11 98 . SING N14 H14N no N 98 . 5370 P11 99 . SING C35 C36 no N 99 . 5370 P11 100 . SING C35 H351 no N 100 . 5370 P11 101 . SING C35 H352 no N 101 . 5370 P11 102 . SING C36 C34 no N 102 . 5370 P11 103 . SING C36 H361 no N 103 . 5370 P11 104 . SING C36 H362 no N 104 . 5370 P11 105 . DOUB C34 O8 no N 105 . 5370 P11 106 . SING C34 N16 no N 106 . 5370 P11 107 . SING N16 C37 no N 107 . 5370 P11 108 . SING N16 H16N no N 108 . 5370 P11 109 . SING C37 C38 no N 109 . 5370 P11 110 . SING C37 H371 no N 110 . 5370 P11 111 . SING C37 H372 no N 111 . 5370 P11 112 . SING C38 C39 no N 112 . 5370 P11 113 . SING C38 H381 no N 113 . 5370 P11 114 . SING C38 H382 no N 114 . 5370 P11 115 . SING C39 N17 no N 115 . 5370 P11 116 . SING C39 H391 no N 116 . 5370 P11 117 . SING C39 H392 no N 117 . 5370 P11 118 . SING N17 C40 no N 118 . 5370 P11 119 . SING N17 C41 no N 119 . 5370 P11 120 . SING N17 H17N no N 120 . 5370 P11 121 . SING C40 H401 no N 121 . 5370 P11 122 . SING C40 H402 no N 122 . 5370 P11 123 . SING C40 H403 no N 123 . 5370 P11 124 . SING C41 H411 no N 124 . 5370 P11 125 . SING C41 H412 no N 125 . 5370 P11 126 . SING C41 H413 no N 126 . 5370 P11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5370 _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 'helical turn of purine tract DNA' . . . 1 $DNA_Strand_1 . . 3.67 . . mM . . . . 5370 1 2 'helical turn of purine tract DNA' . . . 2 $DNA_Strand_2 . . 3.67 . . mM . . . . 5370 1 3 ; IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-IMIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE ; . . . 3 $P11 . . 3.67 . . mM . . . . 5370 1 4 'sodium phosphate' . . . . . . . 10 . . mM . . . . 5370 1 5 H2O . . . . . . . 90 . . % . . . . 5370 1 6 D2O . . . . . . . 10 . . % . . . . 5370 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 5370 _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' 10 . mM 5370 1 pH 7.0 . pH 5370 1 pressure 1 . atm 5370 1 temperature 298 . K 5370 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5370 _Software.ID 1 _Software.Name VNMR _Software.Version '6.1 B' _Software.Details 'Varian Associates, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5370 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5370 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1 _Software.Details 'Delalgio, grzesiek, Vuister, Zhu, Pfeifer, & Bax' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5370 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5370 _Software.ID 3 _Software.Name NMRView _Software.Version 4.1.2 _Software.Details 'Johnson, & Blevins' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5370 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 5370 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version 3.2 _Software.Details 'Borgias, & James' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5370 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5370 _Software.ID 5 _Software.Name AMBER _Software.Version 6.0 _Software.Details ; Kollman, Case, Merz, Cheatham, Simmerling, Darden, Pearlman, Caldwell, Ross, Ferguson, Seibel, Singh, & Weiner. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5370 5 stop_ save_ save_SANDER_MODULE_OF_AMBER_6.0_PACKAGE_(2000) _Software.Sf_category software _Software.Sf_framecode SANDER_MODULE_OF_AMBER_6.0_PACKAGE_(2000) _Software.Entry_ID 5370 _Software.ID 6 _Software.Name 'SANDER MODULE OF AMBER 6.0 PACKAGE (2000)' _Software.Version . _Software.Details ; Kollman, Case, Merz, Cheatham, Simmerling, Darden, Pearlman, Caldwell, Ross, Ferguson, Seibel, Singh, & Weiner. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5370 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5370 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 5370 _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 spectromter_1 Varian INOVA . 600 . . . 5370 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 5370 _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 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5370 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 5370 _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 $spectrometer_1 _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 5370 _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 H2O protons . . . . ppm 4.7718 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5370 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 5370 _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 . 5370 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 DC H5 H 1 5.95 0.005 . 1 . . . . . . . . 5370 1 2 . 1 1 1 1 DC H1' H 1 5.98 0.005 . 1 . . . . . . . . 5370 1 3 . 1 1 1 1 DC H2' H 1 2.03 0.005 . 1 . . . . . . . . 5370 1 4 . 1 1 1 1 DC H2'' H 1 2.48 0.005 . 1 . . . . . . . . 5370 1 5 . 1 1 1 1 DC H3' H 1 4.66 0.005 . 1 . . . . . . . . 5370 1 6 . 1 1 1 1 DC H4' H 1 4.09 0.005 . 1 . . . . . . . . 5370 1 7 . 1 1 1 1 DC H41 H 1 7.91 0.005 . 1 . . . . . . . . 5370 1 8 . 1 1 1 1 DC H42 H 1 6.93 0.005 . 1 . . . . . . . . 5370 1 9 . 1 1 1 1 DC H6 H 1 7.72 0.005 . 1 . . . . . . . . 5370 1 10 . 1 1 2 2 DC H5 H 1 5.74 0.005 . 1 . . . . . . . . 5370 1 11 . 1 1 2 2 DC H1' H 1 5.28 0.005 . 1 . . . . . . . . 5370 1 12 . 1 1 2 2 DC H2' H 1 1.83 0.005 . 1 . . . . . . . . 5370 1 13 . 1 1 2 2 DC H2'' H 1 2.13 0.005 . 1 . . . . . . . . 5370 1 14 . 1 1 2 2 DC H3' H 1 4.78 0.005 . 1 . . . . . . . . 5370 1 15 . 1 1 2 2 DC H4' H 1 4.01 0.005 . 1 . . . . . . . . 5370 1 16 . 1 1 2 2 DC H41 H 1 8.73 0.005 . 1 . . . . . . . . 5370 1 17 . 1 1 2 2 DC H42 H 1 6.81 0.005 . 1 . . . . . . . . 5370 1 18 . 1 1 2 2 DC H6 H 1 7.47 0.005 . 1 . . . . . . . . 5370 1 19 . 1 1 3 3 DA H2 H 1 7.41 0.005 . 1 . . . . . . . . 5370 1 20 . 1 1 3 3 DA H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 1 21 . 1 1 3 3 DA H2' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1 22 . 1 1 3 3 DA H2'' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1 23 . 1 1 3 3 DA H3' H 1 5.01 0.005 . 1 . . . . . . . . 5370 1 24 . 1 1 3 3 DA H4' H 1 4.32 0.005 . 1 . . . . . . . . 5370 1 25 . 1 1 3 3 DA H8 H 1 8.25 0.005 . 1 . . . . . . . . 5370 1 26 . 1 1 4 4 DA H2 H 1 7.31 0.005 . 1 . . . . . . . . 5370 1 27 . 1 1 4 4 DA H1' H 1 5.48 0.005 . 1 . . . . . . . . 5370 1 28 . 1 1 4 4 DA H2' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1 29 . 1 1 4 4 DA H2'' H 1 2.71 0.005 . 1 . . . . . . . . 5370 1 30 . 1 1 4 4 DA H3' H 1 5.05 0.005 . 1 . . . . . . . . 5370 1 31 . 1 1 4 4 DA H4' H 1 4.35 0.005 . 1 . . . . . . . . 5370 1 32 . 1 1 4 4 DA H8 H 1 8.19 0.005 . 1 . . . . . . . . 5370 1 33 . 1 1 5 5 DA H2 H 1 7.66 0.005 . 1 . . . . . . . . 5370 1 34 . 1 1 5 5 DA H1' H 1 5.94 0.005 . 1 . . . . . . . . 5370 1 35 . 1 1 5 5 DA H2' H 1 2.63 0.005 . 1 . . . . . . . . 5370 1 36 . 1 1 5 5 DA H2'' H 1 2.71 0.005 . 1 . . . . . . . . 5370 1 37 . 1 1 5 5 DA H3' H 1 4.98 0.005 . 1 . . . . . . . . 5370 1 38 . 1 1 5 5 DA H4' H 1 4.15 0.005 . 1 . . . . . . . . 5370 1 39 . 1 1 5 5 DA H8 H 1 8.08 0.005 . 1 . . . . . . . . 5370 1 40 . 1 1 6 6 DG H1' H 1 5.11 0.005 . 1 . . . . . . . . 5370 1 41 . 1 1 6 6 DG H2' H 1 1.93 0.005 . 1 . . . . . . . . 5370 1 42 . 1 1 6 6 DG H2'' H 1 2.54 0.005 . 1 . . . . . . . . 5370 1 43 . 1 1 6 6 DG H3' H 1 4.72 0.005 . 1 . . . . . . . . 5370 1 44 . 1 1 6 6 DG H4' H 1 3.28 0.005 . 1 . . . . . . . . 5370 1 45 . 1 1 6 6 DG H1 H 1 12.54 0.005 . 1 . . . . . . . . 5370 1 46 . 1 1 6 6 DG H21 H 1 7.76 0.005 . 1 . . . . . . . . 5370 1 47 . 1 1 6 6 DG H8 H 1 7.13 0.005 . 1 . . . . . . . . 5370 1 48 . 1 1 7 7 DA H2 H 1 8.04 0.005 . 1 . . . . . . . . 5370 1 49 . 1 1 7 7 DA H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 1 50 . 1 1 7 7 DA H2' H 1 2.06 0.005 . 1 . . . . . . . . 5370 1 51 . 1 1 7 7 DA H2'' H 1 2.63 0.005 . 1 . . . . . . . . 5370 1 52 . 1 1 7 7 DA H3' H 1 4.74 0.005 . 1 . . . . . . . . 5370 1 53 . 1 1 7 7 DA H4' H 1 3.04 0.005 . 1 . . . . . . . . 5370 1 54 . 1 1 7 7 DA H8 H 1 7.62 0.005 . 1 . . . . . . . . 5370 1 55 . 1 1 8 8 DG H1' H 1 5.42 0.005 . 1 . . . . . . . . 5370 1 56 . 1 1 8 8 DG H2' H 1 2.41 0.005 . 1 . . . . . . . . 5370 1 57 . 1 1 8 8 DG H2'' H 1 2.48 0.005 . 1 . . . . . . . . 5370 1 58 . 1 1 8 8 DG H3' H 1 4.90 0.005 . 1 . . . . . . . . 5370 1 59 . 1 1 8 8 DG H4' H 1 4.03 0.005 . 1 . . . . . . . . 5370 1 60 . 1 1 8 8 DG H1 H 1 12.23 0.005 . 1 . . . . . . . . 5370 1 61 . 1 1 8 8 DG H21 H 1 6.58 0.005 . 1 . . . . . . . . 5370 1 62 . 1 1 8 8 DG H8 H 1 7.43 0.005 . 1 . . . . . . . . 5370 1 63 . 1 1 9 9 DA H2 H 1 7.61 0.005 . 1 . . . . . . . . 5370 1 64 . 1 1 9 9 DA H1' H 1 5.40 0.005 . 1 . . . . . . . . 5370 1 65 . 1 1 9 9 DA H2' H 1 2.19 0.005 . 1 . . . . . . . . 5370 1 66 . 1 1 9 9 DA H2'' H 1 2.70 0.005 . 1 . . . . . . . . 5370 1 67 . 1 1 9 9 DA H3' H 1 4.91 0.005 . 1 . . . . . . . . 5370 1 68 . 1 1 9 9 DA H4' H 1 3.82 0.005 . 1 . . . . . . . . 5370 1 69 . 1 1 9 9 DA H8 H 1 7.93 0.005 . 1 . . . . . . . . 5370 1 70 . 1 1 10 10 DA H2 H 1 7.94 0.005 . 1 . . . . . . . . 5370 1 71 . 1 1 10 10 DA H1' H 1 6.04 0.005 . 1 . . . . . . . . 5370 1 72 . 1 1 10 10 DA H2' H 1 2.56 0.005 . 1 . . . . . . . . 5370 1 73 . 1 1 10 10 DA H2'' H 1 2.73 0.005 . 1 . . . . . . . . 5370 1 74 . 1 1 10 10 DA H3' H 1 5.02 0.005 . 1 . . . . . . . . 5370 1 75 . 1 1 10 10 DA H4' H 1 4.27 0.005 . 1 . . . . . . . . 5370 1 76 . 1 1 10 10 DA H8 H 1 7.91 0.005 . 1 . . . . . . . . 5370 1 77 . 1 1 11 11 DG H1' H 1 5.39 0.005 . 1 . . . . . . . . 5370 1 78 . 1 1 11 11 DG H2' H 1 2.03 0.005 . 1 . . . . . . . . 5370 1 79 . 1 1 11 11 DG H2'' H 1 2.15 0.005 . 1 . . . . . . . . 5370 1 80 . 1 1 11 11 DG H3' H 1 4.63 0.005 . 1 . . . . . . . . 5370 1 81 . 1 1 11 11 DG H4' H 1 3.52 0.005 . 1 . . . . . . . . 5370 1 82 . 1 1 11 11 DG H1 H 1 12.57 0.005 . 1 . . . . . . . . 5370 1 83 . 1 1 11 11 DG H21 H 1 8.12 0.005 . 1 . . . . . . . . 5370 1 84 . 1 1 11 11 DG H8 H 1 7.20 0.005 . 1 . . . . . . . . 5370 1 85 . 1 1 12 12 DC H5 H 1 4.91 0.005 . 1 . . . . . . . . 5370 1 86 . 1 1 12 12 DC H1' H 1 4.85 0.005 . 1 . . . . . . . . 5370 1 87 . 1 1 12 12 DC H2' H 1 1.41 0.005 . 1 . . . . . . . . 5370 1 88 . 1 1 12 12 DC H2'' H 1 1.83 0.005 . 1 . . . . . . . . 5370 1 89 . 1 1 12 12 DC H3' H 1 4.62 0.005 . 1 . . . . . . . . 5370 1 90 . 1 1 12 12 DC H4' H 1 3.28 0.005 . 1 . . . . . . . . 5370 1 91 . 1 1 12 12 DC H41 H 1 8.16 0.005 . 1 . . . . . . . . 5370 1 92 . 1 1 12 12 DC H42 H 1 6.11 0.005 . 1 . . . . . . . . 5370 1 93 . 1 1 12 12 DC H6 H 1 6.96 0.005 . 1 . . . . . . . . 5370 1 94 . 1 1 13 13 DG H1' H 1 6.18 0.005 . 1 . . . . . . . . 5370 1 95 . 1 1 13 13 DG H2' H 1 2.36 0.005 . 1 . . . . . . . . 5370 1 96 . 1 1 13 13 DG H2'' H 1 2.64 0.005 . 1 . . . . . . . . 5370 1 97 . 1 1 13 13 DG H3' H 1 4.69 0.005 . 1 . . . . . . . . 5370 1 98 . 1 1 13 13 DG H4' H 1 4.20 0.005 . 1 . . . . . . . . 5370 1 99 . 1 1 13 13 DG H8 H 1 7.87 0.005 . 1 . . . . . . . . 5370 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 5370 _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 . 5370 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 DC H5 H 1 5.89 0.005 . 1 . . . . . . . . 5370 2 2 . 2 2 1 1 DC H1' H 1 5.76 0.005 . 1 . . . . . . . . 5370 2 3 . 2 2 1 1 DC H2' H 1 1.70 0.005 . 1 . . . . . . . . 5370 2 4 . 2 2 1 1 DC H2'' H 1 2.33 0.005 . 1 . . . . . . . . 5370 2 5 . 2 2 1 1 DC H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2 6 . 2 2 1 1 DC H4' H 1 4.04 0.005 . 1 . . . . . . . . 5370 2 7 . 2 2 1 1 DC H41 H 1 8.35 0.005 . 1 . . . . . . . . 5370 2 8 . 2 2 1 1 DC H42 H 1 7.02 0.005 . 1 . . . . . . . . 5370 2 9 . 2 2 1 1 DC H6 H 1 7.58 0.005 . 1 . . . . . . . . 5370 2 10 . 2 2 2 2 DG H1' H 1 5.96 0.005 . 1 . . . . . . . . 5370 2 11 . 2 2 2 2 DG H2' H 1 2.68 0.005 . 1 . . . . . . . . 5370 2 12 . 2 2 2 2 DG H2'' H 1 2.79 0.005 . 1 . . . . . . . . 5370 2 13 . 2 2 2 2 DG H3' H 1 4.99 0.005 . 1 . . . . . . . . 5370 2 14 . 2 2 2 2 DG H4' H 1 4.38 0.005 . 1 . . . . . . . . 5370 2 15 . 2 2 2 2 DG H1 H 1 13.28 0.005 . 1 . . . . . . . . 5370 2 16 . 2 2 2 2 DG H21 H 1 7.23 0.005 . 1 . . . . . . . . 5370 2 17 . 2 2 2 2 DG H8 H 1 7.92 0.005 . 1 . . . . . . . . 5370 2 18 . 2 2 3 3 DC H5 H 1 5.39 0.005 . 1 . . . . . . . . 5370 2 19 . 2 2 3 3 DC H1' H 1 6.04 0.005 . 1 . . . . . . . . 5370 2 20 . 2 2 3 3 DC H2' H 1 2.06 0.005 . 1 . . . . . . . . 5370 2 21 . 2 2 3 3 DC H2'' H 1 2.61 0.005 . 1 . . . . . . . . 5370 2 22 . 2 2 3 3 DC H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2 23 . 2 2 3 3 DC H4' H 1 4.35 0.005 . 1 . . . . . . . . 5370 2 24 . 2 2 3 3 DC H41 H 1 7.96 0.005 . 1 . . . . . . . . 5370 2 25 . 2 2 3 3 DC H42 H 1 6.42 0.005 . 1 . . . . . . . . 5370 2 26 . 2 2 3 3 DC H6 H 1 7.44 0.005 . 1 . . . . . . . . 5370 2 27 . 2 2 4 4 DT H71 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 28 . 2 2 4 4 DT H72 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 29 . 2 2 4 4 DT H73 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 30 . 2 2 4 4 DT H1' H 1 5.85 0.005 . 1 . . . . . . . . 5370 2 31 . 2 2 4 4 DT H2' H 1 1.78 0.005 . 1 . . . . . . . . 5370 2 32 . 2 2 4 4 DT H2'' H 1 2.50 0.005 . 1 . . . . . . . . 5370 2 33 . 2 2 4 4 DT H3' H 1 4.65 0.005 . 1 . . . . . . . . 5370 2 34 . 2 2 4 4 DT H4' H 1 3.45 0.005 . 1 . . . . . . . . 5370 2 35 . 2 2 4 4 DT H3 H 1 14.53 0.005 . 1 . . . . . . . . 5370 2 36 . 2 2 4 4 DT H6 H 1 7.26 0.005 . 1 . . . . . . . . 5370 2 37 . 2 2 5 5 DT H71 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2 38 . 2 2 5 5 DT H72 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2 39 . 2 2 5 5 DT H73 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2 40 . 2 2 5 5 DT H1' H 1 5.76 0.005 . 1 . . . . . . . . 5370 2 41 . 2 2 5 5 DT H2' H 1 1.91 0.005 . 1 . . . . . . . . 5370 2 42 . 2 2 5 5 DT H2'' H 1 2.49 0.005 . 1 . . . . . . . . 5370 2 43 . 2 2 5 5 DT H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2 44 . 2 2 5 5 DT H4' H 1 3.40 0.005 . 1 . . . . . . . . 5370 2 45 . 2 2 5 5 DT H3 H 1 14.47 0.005 . 1 . . . . . . . . 5370 2 46 . 2 2 5 5 DT H6 H 1 7.17 0.005 . 1 . . . . . . . . 5370 2 47 . 2 2 6 6 DC H5 H 1 5.53 0.005 . 1 . . . . . . . . 5370 2 48 . 2 2 6 6 DC H1' H 1 6.17 0.005 . 1 . . . . . . . . 5370 2 49 . 2 2 6 6 DC H2' H 1 2.15 0.005 . 1 . . . . . . . . 5370 2 50 . 2 2 6 6 DC H2'' H 1 2.43 0.005 . 1 . . . . . . . . 5370 2 51 . 2 2 6 6 DC H3' H 1 4.88 0.005 . 1 . . . . . . . . 5370 2 52 . 2 2 6 6 DC H4' H 1 3.99 0.005 . 1 . . . . . . . . 5370 2 53 . 2 2 6 6 DC H41 H 1 8.25 0.005 . 1 . . . . . . . . 5370 2 54 . 2 2 6 6 DC H42 H 1 6.69 0.005 . 1 . . . . . . . . 5370 2 55 . 2 2 6 6 DC H6 H 1 7.53 0.005 . 1 . . . . . . . . 5370 2 56 . 2 2 7 7 DT H71 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 57 . 2 2 7 7 DT H72 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 58 . 2 2 7 7 DT H73 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 59 . 2 2 7 7 DT H1' H 1 5.44 0.005 . 1 . . . . . . . . 5370 2 60 . 2 2 7 7 DT H2' H 1 1.91 0.005 . 1 . . . . . . . . 5370 2 61 . 2 2 7 7 DT H2'' H 1 2.37 0.005 . 1 . . . . . . . . 5370 2 62 . 2 2 7 7 DT H3' H 1 4.70 0.005 . 1 . . . . . . . . 5370 2 63 . 2 2 7 7 DT H4' H 1 3.41 0.005 . 1 . . . . . . . . 5370 2 64 . 2 2 7 7 DT H3 H 1 14.41 0.005 . 1 . . . . . . . . 5370 2 65 . 2 2 7 7 DT H6 H 1 7.13 0.005 . 1 . . . . . . . . 5370 2 66 . 2 2 8 8 DC H5 H 1 5.44 0.005 . 1 . . . . . . . . 5370 2 67 . 2 2 8 8 DC H1' H 1 6.10 0.005 . 1 . . . . . . . . 5370 2 68 . 2 2 8 8 DC H2' H 1 2.15 0.005 . 1 . . . . . . . . 5370 2 69 . 2 2 8 8 DC H2'' H 1 2.45 0.005 . 1 . . . . . . . . 5370 2 70 . 2 2 8 8 DC H3' H 1 4.71 0.005 . 1 . . . . . . . . 5370 2 71 . 2 2 8 8 DC H4' H 1 4.06 0.005 . 1 . . . . . . . . 5370 2 72 . 2 2 8 8 DC H41 H 1 7.86 0.005 . 1 . . . . . . . . 5370 2 73 . 2 2 8 8 DC H42 H 1 6.56 0.005 . 1 . . . . . . . . 5370 2 74 . 2 2 8 8 DC H6 H 1 7.52 0.005 . 1 . . . . . . . . 5370 2 75 . 2 2 9 9 DT H71 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2 76 . 2 2 9 9 DT H72 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2 77 . 2 2 9 9 DT H73 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2 78 . 2 2 9 9 DT H1' H 1 5.68 0.005 . 1 . . . . . . . . 5370 2 79 . 2 2 9 9 DT H2' H 1 1.93 0.005 . 1 . . . . . . . . 5370 2 80 . 2 2 9 9 DT H2'' H 1 2.44 0.005 . 1 . . . . . . . . 5370 2 81 . 2 2 9 9 DT H3' H 1 4.68 0.005 . 1 . . . . . . . . 5370 2 82 . 2 2 9 9 DT H4' H 1 3.04 0.005 . 1 . . . . . . . . 5370 2 83 . 2 2 9 9 DT H3 H 1 14.19 0.005 . 1 . . . . . . . . 5370 2 84 . 2 2 9 9 DT H6 H 1 7.16 0.005 . 1 . . . . . . . . 5370 2 85 . 2 2 10 10 DT H71 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2 86 . 2 2 10 10 DT H72 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2 87 . 2 2 10 10 DT H73 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2 88 . 2 2 10 10 DT H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 2 89 . 2 2 10 10 DT H2' H 1 1.78 0.005 . 1 . . . . . . . . 5370 2 90 . 2 2 10 10 DT H2'' H 1 2.29 0.005 . 1 . . . . . . . . 5370 2 91 . 2 2 10 10 DT H3' H 1 4.62 0.005 . 1 . . . . . . . . 5370 2 92 . 2 2 10 10 DT H4' H 1 3.08 0.005 . 1 . . . . . . . . 5370 2 93 . 2 2 10 10 DT H3 H 1 13.93 0.005 . 1 . . . . . . . . 5370 2 94 . 2 2 10 10 DT H6 H 1 7.26 0.005 . 1 . . . . . . . . 5370 2 95 . 2 2 11 11 DT H71 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2 96 . 2 2 11 11 DT H72 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2 97 . 2 2 11 11 DT H73 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2 98 . 2 2 11 11 DT H1' H 1 5.63 0.005 . 1 . . . . . . . . 5370 2 99 . 2 2 11 11 DT H2' H 1 1.88 0.005 . 1 . . . . . . . . 5370 2 100 . 2 2 11 11 DT H2'' H 1 2.13 0.005 . 1 . . . . . . . . 5370 2 101 . 2 2 11 11 DT H3' H 1 4.86 0.005 . 1 . . . . . . . . 5370 2 102 . 2 2 11 11 DT H4' H 1 3.94 0.005 . 1 . . . . . . . . 5370 2 103 . 2 2 11 11 DT H3 H 1 14.03 0.005 . 1 . . . . . . . . 5370 2 104 . 2 2 11 11 DT H6 H 1 7.20 0.005 . 1 . . . . . . . . 5370 2 105 . 2 2 12 12 DG H1' H 1 5.55 0.005 . 1 . . . . . . . . 5370 2 106 . 2 2 12 12 DG H2' H 1 2.70 0.005 . 1 . . . . . . . . 5370 2 107 . 2 2 12 12 DG H2'' H 1 2.70 0.005 . 1 . . . . . . . . 5370 2 108 . 2 2 12 12 DG H3' H 1 4.97 0.005 . 1 . . . . . . . . 5370 2 109 . 2 2 12 12 DG H4' H 1 4.33 0.005 . 1 . . . . . . . . 5370 2 110 . 2 2 12 12 DG H1 H 1 12.96 0.005 . 1 . . . . . . . . 5370 2 111 . 2 2 12 12 DG H21 H 1 6.81 0.005 . 1 . . . . . . . . 5370 2 112 . 2 2 12 12 DG H8 H 1 7.90 0.005 . 1 . . . . . . . . 5370 2 113 . 2 2 13 13 DG H1' H 1 6.19 0.005 . 1 . . . . . . . . 5370 2 114 . 2 2 13 13 DG H2' H 1 2.39 0.005 . 1 . . . . . . . . 5370 2 115 . 2 2 13 13 DG H2'' H 1 2.54 0.005 . 1 . . . . . . . . 5370 2 116 . 2 2 13 13 DG H3' H 1 4.65 0.005 . 1 . . . . . . . . 5370 2 117 . 2 2 13 13 DG H4' H 1 4.20 0.005 . 1 . . . . . . . . 5370 2 118 . 2 2 13 13 DG H8 H 1 7.85 0.005 . 1 . . . . . . . . 5370 2 stop_ save_ save_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5370 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 . 5370 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 3 1 1 P11 H5 H 1 7.33 0.005 . 1 . . . . . . . . 5370 3 2 . 3 3 1 1 P11 H31 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 3 . 3 3 1 1 P11 H32 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 4 . 3 3 1 1 P11 H33 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 5 . 3 3 1 1 P11 HN1 H 1 9.65 0.005 . 1 . . . . . . . . 5370 3 6 . 3 3 1 1 P11 H4 H 1 7.21 0.005 . 1 . . . . . . . . 5370 3 7 . 3 3 1 1 P11 H8 H 1 6.77 0.005 . 1 . . . . . . . . 5370 3 8 . 3 3 1 1 P11 H10 H 1 7.77 0.005 . 1 . . . . . . . . 5370 3 9 . 3 3 1 1 P11 H111 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3 10 . 3 3 1 1 P11 H112 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3 11 . 3 3 1 1 P11 H113 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3 12 . 3 3 1 1 P11 HN4 H 1 8.24 0.005 . 1 . . . . . . . . 5370 3 13 . 3 3 1 1 P11 H131 H 1 2.91 0.005 . 1 . . . . . . . . 5370 3 14 . 3 3 1 1 P11 H132 H 1 2.94 0.005 . 1 . . . . . . . . 5370 3 15 . 3 3 1 1 P11 H141 H 1 3.70 0.005 . 1 . . . . . . . . 5370 3 16 . 3 3 1 1 P11 H142 H 1 4.01 0.005 . 1 . . . . . . . . 5370 3 17 . 3 3 1 1 P11 HN6 H 1 9.87 0.005 . 1 . . . . . . . . 5370 3 18 . 3 3 1 1 P11 H19 H 1 7.62 0.005 . 1 . . . . . . . . 5370 3 19 . 3 3 1 1 P11 H171 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 20 . 3 3 1 1 P11 H172 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 21 . 3 3 1 1 P11 H173 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 22 . 3 3 1 1 P11 HN7 H 1 8.35 0.005 . 1 . . . . . . . . 5370 3 23 . 3 3 1 1 P11 H211 H 1 2.56 0.005 . 1 . . . . . . . . 5370 3 24 . 3 3 1 1 P11 H212 H 1 3.04 0.005 . 1 . . . . . . . . 5370 3 25 . 3 3 1 1 P11 H221 H 1 3.61 0.005 . 1 . . . . . . . . 5370 3 26 . 3 3 1 1 P11 H222 H 1 4.13 0.005 . 1 . . . . . . . . 5370 3 27 . 3 3 1 1 P11 H10N H 1 11.14 0.005 . 1 . . . . . . . . 5370 3 28 . 3 3 1 1 P11 H27 H 1 7.73 0.005 . 1 . . . . . . . . 5370 3 29 . 3 3 1 1 P11 H251 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3 30 . 3 3 1 1 P11 H252 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3 31 . 3 3 1 1 P11 H253 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3 32 . 3 3 1 1 P11 H11N H 1 9.26 0.005 . 1 . . . . . . . . 5370 3 33 . 3 3 1 1 P11 H30 H 1 6.46 0.005 . 1 . . . . . . . . 5370 3 34 . 3 3 1 1 P11 H331 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3 35 . 3 3 1 1 P11 H332 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3 36 . 3 3 1 1 P11 H333 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3 37 . 3 3 1 1 P11 H14N H 1 8.08 0.005 . 1 . . . . . . . . 5370 3 38 . 3 3 1 1 P11 H351 H 1 2.42 0.005 . 1 . . . . . . . . 5370 3 39 . 3 3 1 1 P11 H352 H 1 2.65 0.005 . 1 . . . . . . . . 5370 3 40 . 3 3 1 1 P11 H361 H 1 3.43 0.005 . 1 . . . . . . . . 5370 3 41 . 3 3 1 1 P11 H362 H 1 3.53 0.005 . 1 . . . . . . . . 5370 3 42 . 3 3 1 1 P11 H16N H 1 8.66 0.005 . 1 . . . . . . . . 5370 3 43 . 3 3 1 1 P11 H371 H 1 3.12 0.005 . 1 . . . . . . . . 5370 3 44 . 3 3 1 1 P11 H372 H 1 3.38 0.005 . 1 . . . . . . . . 5370 3 45 . 3 3 1 1 P11 H381 H 1 1.94 0.005 . 1 . . . . . . . . 5370 3 46 . 3 3 1 1 P11 H382 H 1 1.94 0.005 . 1 . . . . . . . . 5370 3 47 . 3 3 1 1 P11 H17N H 1 8.66 0.005 . 1 . . . . . . . . 5370 3 48 . 3 3 1 1 P11 H391 H 1 3.12 0.005 . 1 . . . . . . . . 5370 3 49 . 3 3 1 1 P11 H392 H 1 3.18 0.005 . 1 . . . . . . . . 5370 3 50 . 3 3 1 1 P11 H401 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 51 . 3 3 1 1 P11 H402 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 52 . 3 3 1 1 P11 H403 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 53 . 3 3 1 1 P11 H411 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 54 . 3 3 1 1 P11 H412 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 55 . 3 3 1 1 P11 H413 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 stop_ save_