data_5927 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5927 _Entry.Title ; NMR Structure of a Cyclic Polyamide-DNA Complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-29 _Entry.Accession_date 2003-08-29 _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 Q. Zhang . . . 5927 2 T. Dwyer . . . 5927 3 V. Tsui . . . 5927 4 D. Case . . . 5927 5 J. Cho . . . 5927 6 P. Dervan . B. . 5927 7 D. Wemmer . E. . 5927 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5927 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 189 5927 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 . . 2004-07-23 . original author 'original release' 5927 1 . . 2010-07-16 . update BMRB 'update DNA residue label to two-letter code' 5927 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5927 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15212545 _Citation.Full_citation . _Citation.Title 'NMR Structure of a Cyclic Polyamide-DNA Complex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 126 _Citation.Journal_issue 25 _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 7958 _Citation.Page_last 7966 _Citation.Year 2004 _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 Q. Zhang . . . 5927 1 2 T. Dwyer . J. . 5927 1 3 V. Tsui . . . 5927 1 4 D. Case . A. . 5927 1 5 J. Cho . . . 5927 1 6 P. Dervan . B. . 5927 1 7 D. Wemmer . E. . 5927 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cyclic Polyamide' 5927 1 DNA 5927 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TGTTA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TGTTA _Assembly.Entry_ID 5927 _Assembly.ID 1 _Assembly.Name 5'-D(*CP*GP*CP*TP*AP*AP*CP*AP*GP*GP*C)-3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID duplex 5927 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 'strand 1' 1 $TGTTA . . . native . . . . . 5927 1 2 'strand 2' 2 $TAACA . . . native . . . . . 5927 1 3 'Cyclic Polyamide' 3 $CYE . . . native . . . . . 5927 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1PQQ . . . . . . 5927 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-D(*CP*GP*CP*TP*AP*AP*CP*AP*GP*GP*C)-3' system 5927 1 TGTTA abbreviation 5927 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TGTTA _Entity.Sf_category entity _Entity.Sf_framecode TGTTA _Entity.Entry_ID 5927 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TGTTA _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 GCCTGTTAGCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TGTTA abbreviation 5927 1 TGTTA common 5927 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 . DG . 5927 1 2 . DC . 5927 1 3 . DC . 5927 1 4 . DT . 5927 1 5 . DG . 5927 1 6 . DT . 5927 1 7 . DT . 5927 1 8 . DA . 5927 1 9 . DG . 5927 1 10 . DC . 5927 1 11 . DG . 5927 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 . DG 1 1 5927 1 . DC 2 2 5927 1 . DC 3 3 5927 1 . DT 4 4 5927 1 . DG 5 5 5927 1 . DT 6 6 5927 1 . DT 7 7 5927 1 . DA 8 8 5927 1 . DG 9 9 5927 1 . DC 10 10 5927 1 . DG 11 11 5927 1 stop_ save_ save_TAACA _Entity.Sf_category entity _Entity.Sf_framecode TAACA _Entity.Entry_ID 5927 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TAACA _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 CGCTAACAGGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 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 TAACA abbreviation 5927 2 TAACA common 5927 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 . DC . 5927 2 2 . DG . 5927 2 3 . DC . 5927 2 4 . DT . 5927 2 5 . DA . 5927 2 6 . DA . 5927 2 7 . DC . 5927 2 8 . DA . 5927 2 9 . DG . 5927 2 10 . DG . 5927 2 11 . DC . 5927 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 5927 2 . DG 2 2 5927 2 . DC 3 3 5927 2 . DT 4 4 5927 2 . DA 5 5 5927 2 . DA 6 6 5927 2 . DC 7 7 5927 2 . DA 8 8 5927 2 . DG 9 9 5927 2 . DG 10 10 5927 2 . DC 11 11 5927 2 stop_ save_ save_CYE _Entity.Sf_category entity _Entity.Sf_framecode CYE _Entity.Entry_ID 5927 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CYE _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 CYE _Entity.Nonpolymer_comp_label $chem_comp_CYE _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 . CYE . 5927 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 5927 _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 $TGTTA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5927 1 2 2 $TAACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5927 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 5927 _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 $TGTTA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5927 1 2 2 $TAACA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5927 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CYE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CYE _Chem_comp.Entry_ID 5927 _Chem_comp.ID CYE _Chem_comp.Provenance . _Chem_comp.Name 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODECAENE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CYE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-06-23 _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 CYE _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 'C45 H55 N16 O8' _Chem_comp.Formula_weight 948.021 _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 1PQQ _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 Mon Jun 13 15:46:54 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 Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)C)C(=O)N2)C)C SMILES 'OpenEye OEToolkits' 1.5.0 5927 CYE Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)C)C(=O)N2)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5927 CYE Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C SMILES CACTVS 3.341 5927 CYE Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C SMILES_CANONICAL CACTVS 3.341 5927 CYE GJDFXZIHTKRSEM-UHFFFAOYSA-O InChIKey InChI 1.03 5927 CYE InChI=1S/C45H54N16O8/c1-56-21-27-16-31(56)40(64)47-12-6-9-37(62)49-26-15-32(57(2)20-26)42(66)51-28-17-33(58(3)22-28)44(68)52-30-19-35(61(24-30)14-8-11-46)41(65)48-13-7-10-38(63)54-36-25-60(5)39(55-36)45(69)53-29-18-34(43(67)50-27)59(4)23-29/h15-25H,6-14,46H2,1-5H3,(H,47,64)(H,48,65)(H,49,62)(H,50,67)(H,51,66)(H,52,68)(H,53,69)(H,54,63)/p+1 InChI InChI 1.03 5927 CYE O=C6Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)NCCCC(=O)Nc3c[n+](c(c3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc7nc6n(c7)C)C SMILES ACDLabs 10.04 5927 CYE 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 (11S)-45-(3-aminopropyl)-5,11,22,28,34-pentamethyl-3,9,15,20,26,32,38,43-octaoxo-2,5,8,14,19,22,25,28,31,34,37,42,45,48-tetradecaaza-11-azoniaheptacyclo[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]dopentaconta-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-dodecaene 'SYSTEMATIC NAME' ACDLabs 10.04 5927 CYE 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 N16 . N16 . . N . . N 0 . . . . no no . . . . 13.462 . -0.778 . -3.442 . -9.535 -7.339 2.212 1 . 5927 CYE C2 . C2 . . C . . N 0 . . . . no no . . . . 12.436 . -1.719 . -3.944 . -9.391 -6.787 0.858 2 . 5927 CYE C3 . C3 . . C . . N 0 . . . . no no . . . . 11.059 . -1.483 . -3.305 . -8.702 -5.423 0.934 3 . 5927 CYE C39 . C39 . . C . . N 0 . . . . no no . . . . 10.028 . -2.486 . -3.840 . -8.552 -4.848 -0.476 4 . 5927 CYE N14 . N14 . . N . . N 0 . . . . yes no . . . . 8.747 . -2.358 . -3.134 . -7.892 -3.542 -0.404 5 . 5927 CYE C38 . C38 . . C . . N 0 . . . . yes no . . . . 7.732 . -1.620 . -3.643 . -8.520 -2.342 -0.366 6 . 5927 CYE C36 . C36 . . C . . N 0 . . . . yes no . . . . 6.619 . -1.711 . -2.843 . -7.582 -1.360 -0.303 7 . 5927 CYE N13 . N13 . . N . . N 0 . . . . no no . . . . 5.380 . -1.132 . -3.018 . -7.851 0.019 -0.251 8 . 5927 CYE C35 . C35 . . C . . N 0 . . . . no no . . . . 4.896 . -0.721 . -4.181 . -6.851 0.908 -0.224 9 . 5927 CYE O7 . O7 . . O . . N 0 . . . . no no . . . . 5.509 . -0.905 . -5.231 . -5.705 0.501 -0.263 10 . 5927 CYE C34 . C34 . . C . . N 0 . . . . yes no . . . . 3.569 . -0.063 . -4.105 . -7.084 2.351 -0.150 11 . 5927 CYE C31 . C31 . . C . . N 0 . . . . yes no . . . . 2.716 . 0.281 . -3.019 . -6.080 3.298 -0.129 12 . 5927 CYE C30 . C30 . . C . . N 0 . . . . yes no . . . . 1.549 . 0.864 . -3.537 . -6.709 4.555 -0.051 13 . 5927 CYE N11 . N11 . . N . . N 0 . . . . no no . . . . 0.462 . 1.269 . -2.787 . -5.976 5.759 -0.009 14 . 5927 CYE C29 . C29 . . C . . N 0 . . . . no no . . . . -0.705 . 1.696 . -3.263 . -4.647 5.637 -0.082 15 . 5927 CYE O6 . O6 . . O . . N 0 . . . . no no . . . . -0.931 . 1.779 . -4.471 . -4.214 4.505 -0.199 16 . 5927 CYE C28 . C28 . . C . . N 0 . . . . no no . . . . -1.693 . 2.039 . -2.209 . -3.664 6.702 -0.037 17 . 5927 CYE C25 . C25 . . C . . N 0 . . . . no no . . . . -1.569 . 2.123 . -0.802 . -2.327 6.478 -0.068 18 . 5927 CYE C24 . C24 . . C . . N 0 . . . . no no . . . . -2.803 . 2.478 . -0.259 . -1.667 7.790 -0.009 19 . 5927 CYE N9 . N9 . . N . . N 0 . . . . no no . . . . -3.019 . 2.647 . 1.092 . -0.282 7.983 -0.019 20 . 5927 CYE C23 . C23 . . C . . N 0 . . . . no no . . . . -4.184 . 2.920 . 1.664 . 0.555 6.923 -0.056 21 . 5927 CYE O5 . O5 . . O . . N 0 . . . . no no . . . . -5.257 . 2.852 . 1.068 . 0.104 5.797 -0.080 22 . 5927 CYE C41 . C41 . . C . . N 0 . . . . no no . . . . -4.183 . 3.317 . 3.127 . 2.042 7.135 -0.069 23 . 5927 CYE C21 . C21 . . C . . N 0 . . . . no no . . . . -4.673 . 4.755 . 3.329 . 2.785 5.792 -0.068 24 . 5927 CYE C20 . C20 . . C . . N 0 . . . . no no . . . . -3.608 . 5.854 . 3.180 . 4.285 6.076 -0.010 25 . 5927 CYE N8 . N8 . . N . . N 0 . . . . no no . . . . -2.751 . 5.685 . 2.003 . 5.076 4.830 -0.052 26 . 5927 CYE C22 . C22 . . C . . N 0 . . . . no no . . . . -3.090 . 6.023 . 0.768 . 6.418 5.009 -0.002 27 . 5927 CYE O4 . O4 . . O . . N 0 . . . . no no . . . . -4.198 . 6.498 . 0.524 . 6.828 6.155 0.024 28 . 5927 CYE C19 . C19 . . C . . N 0 . . . . yes no . . . . -2.024 . 5.719 . -0.208 . 7.411 3.940 0.041 29 . 5927 CYE C16 . C16 . . C . . N 0 . . . . yes no . . . . -0.706 . 5.206 . -0.057 . 7.215 2.578 0.042 30 . 5927 CYE C15 . C15 . . C . . N 0 . . . . yes no . . . . -0.147 . 5.056 . -1.335 . 8.478 1.977 0.082 31 . 5927 CYE N6 . N6 . . N . . N 0 . . . . no no . . . . 1.125 . 4.578 . -1.593 . 8.763 0.589 0.111 32 . 5927 CYE C14 . C14 . . C . . N 0 . . . . no no . . . . 1.705 . 4.519 . -2.794 . 7.703 -0.254 0.066 33 . 5927 CYE O3 . O3 . . O . . N 0 . . . . no no . . . . 1.167 . 4.998 . -3.792 . 6.574 0.196 -0.012 34 . 5927 CYE C13 . C13 . . C . . N 0 . . . . yes no . . . . 3.033 . 3.845 . -2.825 . 7.907 -1.705 0.112 35 . 5927 CYE C10 . C10 . . C . . N 0 . . . . yes no . . . . 3.820 . 3.223 . -1.818 . 6.895 -2.640 0.062 36 . 5927 CYE C9 . C9 . . C . . N 0 . . . . yes no . . . . 4.989 . 2.733 . -2.412 . 7.506 -3.906 0.129 37 . 5927 CYE N4 . N4 . . N . . N 0 . . . . no no . . . . 5.996 . 2.076 . -1.737 . 6.771 -5.109 0.101 38 . 5927 CYE C8 . C8 . . C . . N 0 . . . . no no . . . . 7.266 . 1.976 . -2.133 . 5.443 -4.993 -0.005 39 . 5927 CYE O2 . O2 . . O . . N 0 . . . . no no . . . . 7.653 . 2.473 . -3.196 . 4.988 -3.867 -0.068 40 . 5927 CYE C7 . C7 . . C . . N 0 . . . . yes no . . . . 8.165 . 1.258 . -1.178 . 4.488 -6.099 -0.052 41 . 5927 CYE N2 . N2 . . N . . N 0 . . . . yes no . . . . 7.794 . 0.408 . -0.177 . 3.180 -5.926 -0.121 42 . 5927 CYE C4 . C4 . . C . . N 0 . . . . yes no . . . . 8.969 . -0.090 . 0.337 . 2.581 -7.117 -0.150 43 . 5927 CYE N15 . N15 . . N . . N 0 . . . . no no . . . . 8.925 . -1.067 . 1.292 . 1.196 -7.303 -0.217 44 . 5927 CYE C44 . C44 . . C . . N 0 . . . . no no . . . . 9.938 . -1.826 . 1.663 . 0.352 -6.250 -0.227 45 . 5927 CYE O8 . O8 . . O . . N 0 . . . . no no . . . . 11.095 . -1.622 . 1.305 . 0.791 -5.120 -0.191 46 . 5927 CYE C45 . C45 . . C . . N 0 . . . . no no . . . . 9.634 . -3.001 . 2.568 . -1.134 -6.479 -0.282 47 . 5927 CYE C43 . C43 . . C . . N 0 . . . . no no . . . . 10.152 . -4.329 . 1.992 . -1.893 -5.147 -0.267 48 . 5927 CYE C42 . C42 . . C . . N 0 . . . . no no . . . . 9.204 . -5.038 . 1.010 . -3.386 -5.445 -0.401 49 . 5927 CYE N1 . N1 . . N . . N 0 . . . . no no . . . . 8.632 . -4.143 . -0.003 . -4.190 -4.208 -0.345 50 . 5927 CYE C1 . C1 . . C . . N 0 . . . . no no . . . . 9.235 . -3.744 . -1.111 . -5.532 -4.400 -0.386 51 . 5927 CYE O1 . O1 . . O . . N 0 . . . . no no . . . . 10.408 . -4.030 . -1.345 . -5.937 -5.546 -0.446 52 . 5927 CYE C40 . C40 . . C . . N 0 . . . . yes no . . . . 8.335 . -2.923 . -1.945 . -6.525 -3.331 -0.364 53 . 5927 CYE C37 . C37 . . C . . N 0 . . . . yes no . . . . 6.984 . -2.516 . -1.761 . -6.320 -1.972 -0.302 54 . 5927 CYE C5 . C5 . . C . . N 0 . . . . yes no . . . . 10.038 . 0.496 . -0.292 . 3.543 -8.079 -0.100 55 . 5927 CYE N3 . N3 . . N . . N 0 . . . . yes no . . . . 9.549 . 1.342 . -1.235 . 4.746 -7.436 -0.038 56 . 5927 CYE C6 . C6 . . C . . N 0 . . . . no no . . . . 10.403 . 2.168 . -2.113 . 6.067 -8.067 0.032 57 . 5927 CYE C11 . C11 . . C . . N 0 . . . . yes no . . . . 4.908 . 3.039 . -3.751 . 8.841 -3.720 0.219 58 . 5927 CYE N5 . N5 . . N . . N 0 . . . . yes no . . . . 3.750 . 3.701 . -4.009 . 9.099 -2.382 0.211 59 . 5927 CYE C12 . C12 . . C . . N 0 . . . . no no . . . . 3.409 . 4.152 . -5.372 . 10.426 -1.767 0.293 60 . 5927 CYE C17 . C17 . . C . . N 0 . . . . yes no . . . . -1.114 . 5.476 . -2.223 . 9.412 2.962 0.094 61 . 5927 CYE N7 . N7 . . N . . N 0 . . . . yes no . . . . -2.231 . 5.870 . -1.564 . 8.778 4.160 0.060 62 . 5927 CYE C18 . C18 . . C . . N 0 . . . . no no . . . . -3.421 . 6.358 . -2.274 . 9.432 5.471 0.051 63 . 5927 CYE C26 . C26 . . C . . N 0 . . . . no no . . . . -3.660 . 2.647 . -1.323 . -2.628 8.721 0.054 64 . 5927 CYE N10 . N10 . . N . . N 1 . . . . no no . . . . -3.009 . 2.382 . -2.492 . -3.870 8.076 0.039 65 . 5927 CYE C27 . C27 . . C . . N 0 . . . . no no . . . . -3.684 . 2.460 . -3.801 . -4.606 8.395 1.269 66 . 5927 CYE C32 . C32 . . C . . N 0 . . . . yes no . . . . 1.727 . 0.924 . -4.900 . -8.043 4.354 -0.029 67 . 5927 CYE N12 . N12 . . N . . N 0 . . . . yes no . . . . 2.922 . 0.383 . -5.248 . -8.286 3.014 -0.089 68 . 5927 CYE C33 . C33 . . C . . N 0 . . . . no no . . . . 3.352 . 0.311 . -6.657 . -9.609 2.385 -0.090 69 . 5927 CYE H55 . H55 . . H . . N 0 . . . . no no . . . . 14.356 . -0.968 . -3.876 . -10.179 -6.737 2.703 70 . 5927 CYE H56 . H56 . . H . . N 0 . . . . no no . . . . 13.215 . 0.179 . -3.653 . -9.992 -8.233 2.113 71 . 5927 CYE H2 . H2 . . H . . N 0 . . . . no no . . . . 12.340 . -1.614 . -5.026 . -10.376 -6.672 0.406 72 . 5927 CYE H3 . H3 . . H . . N 0 . . . . no no . . . . 12.747 . -2.742 . -3.726 . -8.790 -7.464 0.251 73 . 5927 CYE H4 . H4 . . H . . N 0 . . . . no no . . . . 10.724 . -0.472 . -3.535 . -7.717 -5.538 1.386 74 . 5927 CYE H5 . H5 . . H . . N 0 . . . . no no . . . . 11.148 . -1.586 . -2.223 . -9.303 -4.745 1.540 75 . 5927 CYE H43 . H43 . . H . . N 0 . . . . no no . . . . 10.395 . -3.505 . -3.725 . -9.537 -4.733 -0.929 76 . 5927 CYE H44 . H44 . . H . . N 0 . . . . no no . . . . 9.861 . -2.310 . -4.903 . -7.951 -5.526 -1.083 77 . 5927 CYE H42 . H42 . . H . . N 0 . . . . no no . . . . 7.842 . -1.082 . -4.568 . -9.589 -2.190 -0.382 78 . 5927 CYE H40 . H40 . . H . . N 0 . . . . no no . . . . 4.758 . -1.070 . -2.236 . -8.770 0.330 -0.234 79 . 5927 CYE H35 . H35 . . H . . N 0 . . . . no no . . . . 2.862 . 0.128 . -1.960 . -5.017 3.111 -0.165 80 . 5927 CYE H34 . H34 . . H . . N 0 . . . . no no . . . . 0.494 . 1.155 . -1.785 . -6.409 6.623 0.067 81 . 5927 CYE H29 . H29 . . H . . N 0 . . . . no no . . . . -0.705 . 1.953 . -0.193 . -1.838 5.517 -0.125 82 . 5927 CYE H28 . H28 . . H . . N 0 . . . . no no . . . . -2.225 . 2.604 . 1.712 . 0.080 8.882 0.001 83 . 5927 CYE H45 . H45 . . H . . N 0 . . . . no no . . . . -3.205 . 3.187 . 3.582 . 2.316 7.696 -0.962 84 . 5927 CYE H46 . H46 . . H . . N 0 . . . . no no . . . . -4.894 . 2.667 . 3.625 . 2.330 7.705 0.814 85 . 5927 CYE H26 . H26 . . H . . N 0 . . . . no no . . . . -5.494 . 4.959 . 2.640 . 2.487 5.208 0.803 86 . 5927 CYE H27 . H27 . . H . . N 0 . . . . no no . . . . -5.077 . 4.833 . 4.338 . 2.549 5.241 -0.979 87 . 5927 CYE H24 . H24 . . H . . N 0 . . . . no no . . . . -4.130 . 6.808 . 3.128 . 4.562 6.702 -0.859 88 . 5927 CYE H25 . H25 . . H . . N 0 . . . . no no . . . . -2.995 . 5.862 . 4.078 . 4.511 6.610 0.913 89 . 5927 CYE H23 . H23 . . H . . N 0 . . . . no no . . . . -1.792 . 5.392 . 2.115 . 4.667 3.952 -0.111 90 . 5927 CYE H17 . H17 . . H . . N 0 . . . . no no . . . . -0.168 . 4.948 . 0.845 . 6.263 2.068 0.002 91 . 5927 CYE H16 . H16 . . H . . N 0 . . . . no no . . . . 1.683 . 4.256 . -0.817 . 9.674 0.258 0.160 92 . 5927 CYE H11 . H11 . . H . . N 0 . . . . no no . . . . 3.621 . 3.114 . -0.764 . 5.836 -2.440 -0.014 93 . 5927 CYE H10 . H10 . . H . . N 0 . . . . no no . . . . 5.819 . 1.777 . -0.786 . 7.206 -5.974 0.156 94 . 5927 CYE H51 . H51 . . H . . N 0 . . . . no no . . . . 8.050 . -1.272 . 1.742 . 0.836 -8.203 -0.258 95 . 5927 CYE H52 . H52 . . H . . N 0 . . . . no no . . . . 10.156 . -2.824 . 3.504 . -1.379 -7.021 -1.196 96 . 5927 CYE H53 . H53 . . H . . N 0 . . . . no no . . . . 8.569 . -3.074 . 2.774 . -1.437 -7.074 0.579 97 . 5927 CYE H49 . H49 . . H . . N 0 . . . . no no . . . . 11.114 . -4.171 . 1.504 . -1.705 -4.627 0.673 98 . 5927 CYE H50 . H50 . . H . . N 0 . . . . no no . . . . 10.330 . -5.015 . 2.820 . -1.565 -4.527 -1.102 99 . 5927 CYE H47 . H47 . . H . . N 0 . . . . no no . . . . 9.759 . -5.840 . 0.522 . -3.565 -5.943 -1.353 100 . 5927 CYE H48 . H48 . . H . . N 0 . . . . no no . . . . 8.405 . -5.502 . 1.586 . -3.691 -6.106 0.410 101 . 5927 CYE H1 . H1 . . H . . N 0 . . . . no no . . . . 7.645 . -3.930 . -0.005 . -3.790 -3.327 -0.282 102 . 5927 CYE H41 . H41 . . H . . N 0 . . . . no no . . . . 6.296 . -2.740 . -0.960 . -5.365 -1.469 -0.261 103 . 5927 CYE H6 . H6 . . H . . N 0 . . . . no no . . . . 11.089 . 0.341 . -0.125 . 3.385 -9.147 -0.109 104 . 5927 CYE H7 . H7 . . H . . N 0 . . . . no no . . . . 10.286 . 1.848 . -3.147 . 6.500 -8.114 -0.967 105 . 5927 CYE H8 . H8 . . H . . N 0 . . . . no no . . . . 10.105 . 3.212 . -2.029 . 6.716 -7.480 0.681 106 . 5927 CYE H9 . H9 . . H . . N 0 . . . . no no . . . . 11.448 . 2.073 . -1.818 . 5.967 -9.076 0.433 107 . 5927 CYE H12 . H12 . . H . . N 0 . . . . no no . . . . 5.620 . 2.814 . -4.527 . 9.582 -4.503 0.287 108 . 5927 CYE H13 . H13 . . H . . N 0 . . . . no no . . . . 2.474 . 3.690 . -5.684 . 10.757 -1.481 -0.705 109 . 5927 CYE H14 . H14 . . H . . N 0 . . . . no no . . . . 3.299 . 5.236 . -5.377 . 10.378 -0.882 0.927 110 . 5927 CYE H15 . H15 . . H . . N 0 . . . . no no . . . . 4.195 . 3.871 . -6.071 . 11.131 -2.481 0.719 111 . 5927 CYE H18 . H18 . . H . . N 0 . . . . no no . . . . -1.067 . 5.505 . -3.297 . 10.482 2.816 0.124 112 . 5927 CYE H19 . H19 . . H . . N 0 . . . . no no . . . . -3.238 . 6.360 . -3.346 . 8.788 6.202 0.539 113 . 5927 CYE H20 . H20 . . H . . N 0 . . . . no no . . . . -4.264 . 5.706 . -2.053 . 10.380 5.408 0.586 114 . 5927 CYE H22 . H22 . . H . . N 0 . . . . no no . . . . -3.642 . 7.373 . -1.947 . 9.616 5.779 -0.978 115 . 5927 CYE H30 . H30 . . H . . N 0 . . . . no no . . . . -4.697 . 2.937 . -1.302 . -2.471 9.788 0.108 116 . 5927 CYE H21 . H21 . . H . . N 0 . . . . no no . . . . -3.082 . 2.380 . -3.509 . -4.401 8.383 -0.763 117 . 5927 CYE H31 . H31 . . H . . N 0 . . . . no no . . . . -3.189 . 3.208 . -4.420 . -4.781 9.470 1.320 118 . 5927 CYE H32 . H32 . . H . . N 0 . . . . no no . . . . -3.631 . 1.489 . -4.293 . -5.562 7.871 1.268 119 . 5927 CYE H33 . H33 . . H . . N 0 . . . . no no . . . . -4.729 . 2.738 . -3.672 . -4.021 8.082 2.134 120 . 5927 CYE H36 . H36 . . H . . N 0 . . . . no no . . . . 1.056 . 1.318 . -5.643 . -8.794 5.128 0.027 121 . 5927 CYE H37 . H37 . . H . . N 0 . . . . no no . . . . 4.294 . 0.843 . -6.775 . -9.899 2.150 -1.114 122 . 5927 CYE H38 . H38 . . H . . N 0 . . . . no no . . . . 3.482 . -0.732 . -6.942 . -9.575 1.467 0.498 123 . 5927 CYE H39 . H39 . . H . . N 0 . . . . no no . . . . 2.603 . 0.766 . -7.303 . -10.337 3.069 0.346 124 . 5927 CYE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N16 C2 no N 1 . 5927 CYE 2 . SING N16 H55 no N 2 . 5927 CYE 3 . SING N16 H56 no N 3 . 5927 CYE 4 . SING C2 C3 no N 4 . 5927 CYE 5 . SING C2 H2 no N 5 . 5927 CYE 6 . SING C2 H3 no N 6 . 5927 CYE 7 . SING C3 C39 no N 7 . 5927 CYE 8 . SING C3 H4 no N 8 . 5927 CYE 9 . SING C3 H5 no N 9 . 5927 CYE 10 . SING C39 N14 no N 10 . 5927 CYE 11 . SING C39 H43 no N 11 . 5927 CYE 12 . SING C39 H44 no N 12 . 5927 CYE 13 . SING N14 C38 yes N 13 . 5927 CYE 14 . SING N14 C40 yes N 14 . 5927 CYE 15 . DOUB C38 C36 yes N 15 . 5927 CYE 16 . SING C38 H42 no N 16 . 5927 CYE 17 . SING C36 N13 no N 17 . 5927 CYE 18 . SING C36 C37 yes N 18 . 5927 CYE 19 . SING N13 C35 no N 19 . 5927 CYE 20 . SING N13 H40 no N 20 . 5927 CYE 21 . DOUB C35 O7 no N 21 . 5927 CYE 22 . SING C35 C34 no N 22 . 5927 CYE 23 . DOUB C34 C31 yes N 23 . 5927 CYE 24 . SING C34 N12 yes N 24 . 5927 CYE 25 . SING C31 C30 yes N 25 . 5927 CYE 26 . SING C31 H35 no N 26 . 5927 CYE 27 . SING C30 N11 no N 27 . 5927 CYE 28 . DOUB C30 C32 yes N 28 . 5927 CYE 29 . SING N11 C29 no N 29 . 5927 CYE 30 . SING N11 H34 no N 30 . 5927 CYE 31 . DOUB C29 O6 no N 31 . 5927 CYE 32 . SING C29 C28 no N 32 . 5927 CYE 33 . DOUB C28 C25 no N 33 . 5927 CYE 34 . SING C28 N10 no N 34 . 5927 CYE 35 . SING C25 C24 no N 35 . 5927 CYE 36 . SING C25 H29 no N 36 . 5927 CYE 37 . SING C24 N9 no N 37 . 5927 CYE 38 . DOUB C24 C26 no N 38 . 5927 CYE 39 . SING N9 C23 no N 39 . 5927 CYE 40 . SING N9 H28 no N 40 . 5927 CYE 41 . DOUB C23 O5 no N 41 . 5927 CYE 42 . SING C23 C41 no N 42 . 5927 CYE 43 . SING C41 C21 no N 43 . 5927 CYE 44 . SING C41 H45 no N 44 . 5927 CYE 45 . SING C41 H46 no N 45 . 5927 CYE 46 . SING C21 C20 no N 46 . 5927 CYE 47 . SING C21 H26 no N 47 . 5927 CYE 48 . SING C21 H27 no N 48 . 5927 CYE 49 . SING C20 N8 no N 49 . 5927 CYE 50 . SING C20 H24 no N 50 . 5927 CYE 51 . SING C20 H25 no N 51 . 5927 CYE 52 . SING N8 C22 no N 52 . 5927 CYE 53 . SING N8 H23 no N 53 . 5927 CYE 54 . DOUB C22 O4 no N 54 . 5927 CYE 55 . SING C22 C19 no N 55 . 5927 CYE 56 . DOUB C19 C16 yes N 56 . 5927 CYE 57 . SING C19 N7 yes N 57 . 5927 CYE 58 . SING C16 C15 yes N 58 . 5927 CYE 59 . SING C16 H17 no N 59 . 5927 CYE 60 . SING C15 N6 no N 60 . 5927 CYE 61 . DOUB C15 C17 yes N 61 . 5927 CYE 62 . SING N6 C14 no N 62 . 5927 CYE 63 . SING N6 H16 no N 63 . 5927 CYE 64 . DOUB C14 O3 no N 64 . 5927 CYE 65 . SING C14 C13 no N 65 . 5927 CYE 66 . DOUB C13 C10 yes N 66 . 5927 CYE 67 . SING C13 N5 yes N 67 . 5927 CYE 68 . SING C10 C9 yes N 68 . 5927 CYE 69 . SING C10 H11 no N 69 . 5927 CYE 70 . SING C9 N4 no N 70 . 5927 CYE 71 . DOUB C9 C11 yes N 71 . 5927 CYE 72 . SING N4 C8 no N 72 . 5927 CYE 73 . SING N4 H10 no N 73 . 5927 CYE 74 . DOUB C8 O2 no N 74 . 5927 CYE 75 . SING C8 C7 no N 75 . 5927 CYE 76 . DOUB C7 N2 yes N 76 . 5927 CYE 77 . SING C7 N3 yes N 77 . 5927 CYE 78 . SING N2 C4 yes N 78 . 5927 CYE 79 . SING C4 N15 no N 79 . 5927 CYE 80 . DOUB C4 C5 yes N 80 . 5927 CYE 81 . SING N15 C44 no N 81 . 5927 CYE 82 . SING N15 H51 no N 82 . 5927 CYE 83 . DOUB C44 O8 no N 83 . 5927 CYE 84 . SING C44 C45 no N 84 . 5927 CYE 85 . SING C45 C43 no N 85 . 5927 CYE 86 . SING C45 H52 no N 86 . 5927 CYE 87 . SING C45 H53 no N 87 . 5927 CYE 88 . SING C43 C42 no N 88 . 5927 CYE 89 . SING C43 H49 no N 89 . 5927 CYE 90 . SING C43 H50 no N 90 . 5927 CYE 91 . SING C42 N1 no N 91 . 5927 CYE 92 . SING C42 H47 no N 92 . 5927 CYE 93 . SING C42 H48 no N 93 . 5927 CYE 94 . SING N1 C1 no N 94 . 5927 CYE 95 . SING N1 H1 no N 95 . 5927 CYE 96 . DOUB C1 O1 no N 96 . 5927 CYE 97 . SING C1 C40 no N 97 . 5927 CYE 98 . DOUB C40 C37 yes N 98 . 5927 CYE 99 . SING C37 H41 no N 99 . 5927 CYE 100 . SING C5 N3 yes N 100 . 5927 CYE 101 . SING C5 H6 no N 101 . 5927 CYE 102 . SING N3 C6 no N 102 . 5927 CYE 103 . SING C6 H7 no N 103 . 5927 CYE 104 . SING C6 H8 no N 104 . 5927 CYE 105 . SING C6 H9 no N 105 . 5927 CYE 106 . SING C11 N5 yes N 106 . 5927 CYE 107 . SING C11 H12 no N 107 . 5927 CYE 108 . SING N5 C12 no N 108 . 5927 CYE 109 . SING C12 H13 no N 109 . 5927 CYE 110 . SING C12 H14 no N 110 . 5927 CYE 111 . SING C12 H15 no N 111 . 5927 CYE 112 . SING C17 N7 yes N 112 . 5927 CYE 113 . SING C17 H18 no N 113 . 5927 CYE 114 . SING N7 C18 no N 114 . 5927 CYE 115 . SING C18 H19 no N 115 . 5927 CYE 116 . SING C18 H20 no N 116 . 5927 CYE 117 . SING C18 H22 no N 117 . 5927 CYE 118 . SING C26 N10 no N 118 . 5927 CYE 119 . SING C26 H30 no N 119 . 5927 CYE 120 . SING N10 C27 no N 120 . 5927 CYE 121 . SING N10 H21 no N 121 . 5927 CYE 122 . SING C27 H31 no N 122 . 5927 CYE 123 . SING C27 H32 no N 123 . 5927 CYE 124 . SING C27 H33 no N 124 . 5927 CYE 125 . SING C32 N12 yes N 125 . 5927 CYE 126 . SING C32 H36 no N 126 . 5927 CYE 127 . SING N12 C33 no N 127 . 5927 CYE 128 . SING C33 H37 no N 128 . 5927 CYE 129 . SING C33 H38 no N 129 . 5927 CYE 130 . SING C33 H39 no N 130 . 5927 CYE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5927 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The cyclic polyamide was synthesized as in ref(Cho, 1995) The duplex DNA were synthesized using the phosphite triester method on an Applied Biosystems 381A synthesizer and purified by HPLC(Pelton and Wemmer, 1989) ; _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 TGTTA . . . 1 $TGTTA . . . 1 2.5 mM . . . . 5927 1 2 TAACA . . . 2 $TAACA . . . 1 2.5 mM . . . . 5927 1 3 EDTA . . . . . . . 0.1 . . mM . . . . 5927 1 4 'sodium phosphate' . . . . . . . 10 . . mM . . . . 5927 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 5927 _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 7.0 0.2 n/a 5927 1 temperature 298 0.5 K 5927 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5927 _Software.ID 1 _Software.Name FELIX _Software.Version 2.3 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5927 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5927 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5927 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AMX . 600 . . . 5927 1 2 NMR_spectrometer_2 GE . . 500 . . . 5927 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 5927 _Experiment_list.ID 1 _Experiment_list.Details ; Natural abundance 1H-13C HSQC data ti aud assignment were acquired at 25C using States-TPPI on a Bruker AMX 600MHz spectrometer NOESY spectrum were collected with mixing time of 50, 100, 150 and 200ms mixing time. ; 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 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5927 1 2 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5927 1 stop_ 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 5927 _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 4.78 internal direct 1 internal cylindrical parallel 1 $entry_citation . . 1 $entry_citation 5927 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 5927 _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 . 5927 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 DG H8 H 1 7.99 . . 1 . . . . . . . . 5927 1 2 . 1 1 1 1 DG H1' H 1 6.04 . . 1 . . . . . . . . 5927 1 3 . 1 1 1 1 DG H2'' H 1 2.81 . . 1 . . . . . . . . 5927 1 4 . 1 1 1 1 DG H2' H 1 2.7 . . 1 . . . . . . . . 5927 1 5 . 1 1 1 1 DG H3' H 1 4.85 . . 1 . . . . . . . . 5927 1 6 . 1 1 1 1 DG H4' H 1 4.26 . . 1 . . . . . . . . 5927 1 7 . 1 1 1 1 DG H5'' H 1 3.77 . . 1 . . . . . . . . 5927 1 8 . 1 1 1 1 DG H5' H 1 3.77 . . 1 . . . . . . . . 5927 1 9 . 1 1 2 2 DC H6 H 1 7.57 . . 1 . . . . . . . . 5927 1 10 . 1 1 2 2 DC H5 H 1 5.4 . . 1 . . . . . . . . 5927 1 11 . 1 1 2 2 DC H1' H 1 6.19 . . 1 . . . . . . . . 5927 1 12 . 1 1 2 2 DC H2'' H 1 2.63 . . 1 . . . . . . . . 5927 1 13 . 1 1 2 2 DC H2' H 1 2.29 . . 1 . . . . . . . . 5927 1 14 . 1 1 2 2 DC H3' H 1 4.92 . . 1 . . . . . . . . 5927 1 15 . 1 1 2 2 DC H4' H 1 4.33 . . 1 . . . . . . . . 5927 1 16 . 1 1 2 2 DC H5'' H 1 4.19 . . 1 . . . . . . . . 5927 1 17 . 1 1 2 2 DC H5' H 1 4.19 . . 1 . . . . . . . . 5927 1 18 . 1 1 3 3 DC H6 H 1 7.63 . . 1 . . . . . . . . 5927 1 19 . 1 1 3 3 DC H5 H 1 5.64 . . 1 . . . . . . . . 5927 1 20 . 1 1 3 3 DC H1' H 1 6.05 . . 1 . . . . . . . . 5927 1 21 . 1 1 3 3 DC H2'' H 1 2.63 . . 1 . . . . . . . . 5927 1 22 . 1 1 3 3 DC H2' H 1 2.14 . . 1 . . . . . . . . 5927 1 23 . 1 1 3 3 DC H3' H 1 4.88 . . 1 . . . . . . . . 5927 1 24 . 1 1 3 3 DC H4' H 1 4.21 . . 1 . . . . . . . . 5927 1 25 . 1 1 3 3 DC H5'' H 1 4.17 . . 1 . . . . . . . . 5927 1 26 . 1 1 3 3 DC H5' H 1 4.23 . . 1 . . . . . . . . 5927 1 27 . 1 1 4 4 DT H6 H 1 7.56 . . 1 . . . . . . . . 5927 1 28 . 1 1 4 4 DT H71 H 1 1.75 . . 1 . . . . . . . . 5927 1 29 . 1 1 4 4 DT H72 H 1 1.75 . . 1 . . . . . . . . 5927 1 30 . 1 1 4 4 DT H73 H 1 1.75 . . 1 . . . . . . . . 5927 1 31 . 1 1 4 4 DT H1' H 1 5.76 . . 1 . . . . . . . . 5927 1 32 . 1 1 4 4 DT H2'' H 1 2.54 . . 1 . . . . . . . . 5927 1 33 . 1 1 4 4 DT H2' H 1 2.43 . . 1 . . . . . . . . 5927 1 34 . 1 1 4 4 DT H3' H 1 4.96 . . 1 . . . . . . . . 5927 1 35 . 1 1 4 4 DT H5'' H 1 3.93 . . 1 . . . . . . . . 5927 1 36 . 1 1 4 4 DT H5' H 1 4.21 . . 1 . . . . . . . . 5927 1 37 . 1 1 5 5 DG H8 H 1 8.08 . . 1 . . . . . . . . 5927 1 38 . 1 1 5 5 DG H1' H 1 5.94 . . 1 . . . . . . . . 5927 1 39 . 1 1 5 5 DG H2'' H 1 2.78 . . 1 . . . . . . . . 5927 1 40 . 1 1 5 5 DG H2' H 1 2.58 . . 1 . . . . . . . . 5927 1 41 . 1 1 5 5 DG H3' H 1 5.05 . . 1 . . . . . . . . 5927 1 42 . 1 1 5 5 DG H4' H 1 4.36 . . 1 . . . . . . . . 5927 1 43 . 1 1 5 5 DG H5'' H 1 4.04 . . 1 . . . . . . . . 5927 1 44 . 1 1 5 5 DG H5' H 1 4.15 . . 1 . . . . . . . . 5927 1 45 . 1 1 6 6 DT H6 H 1 7.18 . . 1 . . . . . . . . 5927 1 46 . 1 1 6 6 DT H71 H 1 1.43 . . 1 . . . . . . . . 5927 1 47 . 1 1 6 6 DT H72 H 1 1.43 . . 1 . . . . . . . . 5927 1 48 . 1 1 6 6 DT H73 H 1 1.43 . . 1 . . . . . . . . 5927 1 49 . 1 1 6 6 DT H1' H 1 5.4 . . 1 . . . . . . . . 5927 1 50 . 1 1 6 6 DT H2'' H 1 2.41 . . 1 . . . . . . . . 5927 1 51 . 1 1 6 6 DT H2' H 1 1.6 . . 1 . . . . . . . . 5927 1 52 . 1 1 6 6 DT H3' H 1 4.59 . . 1 . . . . . . . . 5927 1 53 . 1 1 6 6 DT H4' H 1 2 . . 1 . . . . . . . . 5927 1 54 . 1 1 6 6 DT H5'' H 1 3.67 . . 1 . . . . . . . . 5927 1 55 . 1 1 6 6 DT H5' H 1 3.88 . . 1 . . . . . . . . 5927 1 56 . 1 1 7 7 DT H6 H 1 7.1 . . 1 . . . . . . . . 5927 1 57 . 1 1 7 7 DT H71 H 1 1.7 . . 1 . . . . . . . . 5927 1 58 . 1 1 7 7 DT H72 H 1 1.7 . . 1 . . . . . . . . 5927 1 59 . 1 1 7 7 DT H73 H 1 1.7 . . 1 . . . . . . . . 5927 1 60 . 1 1 7 7 DT H1' H 1 5.43 . . 1 . . . . . . . . 5927 1 61 . 1 1 7 7 DT H2'' H 1 2.44 . . 1 . . . . . . . . 5927 1 62 . 1 1 7 7 DT H2' H 1 1.73 . . 1 . . . . . . . . 5927 1 63 . 1 1 7 7 DT H3' H 1 4.55 . . 1 . . . . . . . . 5927 1 64 . 1 1 7 7 DT H4' H 1 2.29 . . 1 . . . . . . . . 5927 1 65 . 1 1 7 7 DT H5'' H 1 3.47 . . 1 . . . . . . . . 5927 1 66 . 1 1 7 7 DT H5' H 1 3.75 . . 1 . . . . . . . . 5927 1 67 . 1 1 8 8 DA H8 H 1 8.16 . . 1 . . . . . . . . 5927 1 68 . 1 1 8 8 DA H2 H 1 7.37 . . 1 . . . . . . . . 5927 1 69 . 1 1 8 8 DA H1' H 1 5.46 . . 1 . . . . . . . . 5927 1 70 . 1 1 8 8 DA H2'' H 1 2.36 . . 1 . . . . . . . . 5927 1 71 . 1 1 8 8 DA H2' H 1 2.24 . . 1 . . . . . . . . 5927 1 72 . 1 1 8 8 DA H3' H 1 4.68 . . 1 . . . . . . . . 5927 1 73 . 1 1 8 8 DA H4' H 1 2.53 . . 1 . . . . . . . . 5927 1 74 . 1 1 8 8 DA H5'' H 1 3.75 . . 1 . . . . . . . . 5927 1 75 . 1 1 8 8 DA H5' H 1 3.46 . . 1 . . . . . . . . 5927 1 76 . 1 1 9 9 DG H8 H 1 7.53 . . 1 . . . . . . . . 5927 1 77 . 1 1 9 9 DG H1' H 1 5.57 . . 1 . . . . . . . . 5927 1 78 . 1 1 9 9 DG H2'' H 1 2.49 . . 1 . . . . . . . . 5927 1 79 . 1 1 9 9 DG H2' H 1 2.37 . . 1 . . . . . . . . 5927 1 80 . 1 1 9 9 DG H3' H 1 4.86 . . 1 . . . . . . . . 5927 1 81 . 1 1 9 9 DG H4' H 1 4.22 . . 1 . . . . . . . . 5927 1 82 . 1 1 9 9 DG H5'' H 1 3.6 . . 1 . . . . . . . . 5927 1 83 . 1 1 9 9 DG H5' H 1 3.74 . . 1 . . . . . . . . 5927 1 84 . 1 1 10 10 DC H6 H 1 7.27 . . 1 . . . . . . . . 5927 1 85 . 1 1 10 10 DC H5 H 1 5.28 . . 1 . . . . . . . . 5927 1 86 . 1 1 10 10 DC H1' H 1 5.76 . . 1 . . . . . . . . 5927 1 87 . 1 1 10 10 DC H2'' H 1 2.32 . . 1 . . . . . . . . 5927 1 88 . 1 1 10 10 DC H2' H 1 1.89 . . 1 . . . . . . . . 5927 1 89 . 1 1 10 10 DC H3' H 1 4.8 . . 1 . . . . . . . . 5927 1 90 . 1 1 10 10 DC H4' H 1 4.13 . . 1 . . . . . . . . 5927 1 91 . 1 1 10 10 DC H5'' H 1 4.08 . . 1 . . . . . . . . 5927 1 92 . 1 1 10 10 DC H5' H 1 4.14 . . 1 . . . . . . . . 5927 1 93 . 1 1 11 11 DG H8 H 1 7.92 . . 1 . . . . . . . . 5927 1 94 . 1 1 11 11 DG H1' H 1 6.14 . . 1 . . . . . . . . 5927 1 95 . 1 1 11 11 DG H2'' H 1 2.6 . . 1 . . . . . . . . 5927 1 96 . 1 1 11 11 DG H2' H 1 2.36 . . 1 . . . . . . . . 5927 1 97 . 1 1 11 11 DG H3' H 1 4.66 . . 1 . . . . . . . . 5927 1 98 . 1 1 11 11 DG H4' H 1 4.17 . . 1 . . . . . . . . 5927 1 99 . 1 1 11 11 DG H5'' H 1 4.17 . . 1 . . . . . . . . 5927 1 100 . 1 1 11 11 DG H5' H 1 4.07 . . 1 . . . . . . . . 5927 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 5927 _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 . 5927 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 H6 H 1 7.64 . . 1 . . . . . . . . 5927 2 2 . 2 2 1 1 DC H5 H 1 5.89 . . 1 . . . . . . . . 5927 2 3 . 2 2 1 1 DC H1' H 1 5.8 . . 1 . . . . . . . . 5927 2 4 . 2 2 1 1 DC H2'' H 1 2.44 . . 1 . . . . . . . . 5927 2 5 . 2 2 1 1 DC H2' H 1 2 . . 1 . . . . . . . . 5927 2 6 . 2 2 1 1 DC H3' H 1 4.72 . . 1 . . . . . . . . 5927 2 7 . 2 2 1 1 DC H4' H 1 4.08 . . 1 . . . . . . . . 5927 2 8 . 2 2 1 1 DC H5'' H 1 3.73 . . 1 . . . . . . . . 5927 2 9 . 2 2 1 1 DC H5' H 1 4.08 . . 1 . . . . . . . . 5927 2 10 . 2 2 2 2 DG H8 H 1 7.99 . . 1 . . . . . . . . 5927 2 11 . 2 2 2 2 DG H1' H 1 5.97 . . 1 . . . . . . . . 5927 2 12 . 2 2 2 2 DG H2'' H 1 2.8 . . 1 . . . . . . . . 5927 2 13 . 2 2 2 2 DG H2' H 1 2.71 . . 1 . . . . . . . . 5927 2 14 . 2 2 2 2 DG H3' H 1 5.01 . . 1 . . . . . . . . 5927 2 15 . 2 2 2 2 DG H4' H 1 4.38 . . 1 . . . . . . . . 5927 2 16 . 2 2 2 2 DG H5'' H 1 4.11 . . 1 . . . . . . . . 5927 2 17 . 2 2 2 2 DG H5' H 1 4 . . 1 . . . . . . . . 5927 2 18 . 2 2 3 3 DC H6 H 1 7.46 . . 1 . . . . . . . . 5927 2 19 . 2 2 3 3 DC H5 H 1 5.41 . . 1 . . . . . . . . 5927 2 20 . 2 2 3 3 DC H1' H 1 6.02 . . 1 . . . . . . . . 5927 2 21 . 2 2 3 3 DC H2'' H 1 2.57 . . 1 . . . . . . . . 5927 2 22 . 2 2 3 3 DC H2' H 1 2.14 . . 1 . . . . . . . . 5927 2 23 . 2 2 3 3 DC H3' H 1 4.8 . . 1 . . . . . . . . 5927 2 24 . 2 2 3 3 DC H4' H 1 4.26 . . 1 . . . . . . . . 5927 2 25 . 2 2 3 3 DC H5'' H 1 3.99 . . 1 . . . . . . . . 5927 2 26 . 2 2 3 3 DC H5' H 1 4.07 . . 1 . . . . . . . . 5927 2 27 . 2 2 4 4 DT H6 H 1 7.44 . . 1 . . . . . . . . 5927 2 28 . 2 2 4 4 DT H71 H 1 1.78 . . 1 . . . . . . . . 5927 2 29 . 2 2 4 4 DT H72 H 1 1.78 . . 1 . . . . . . . . 5927 2 30 . 2 2 4 4 DT H73 H 1 1.78 . . 1 . . . . . . . . 5927 2 31 . 2 2 4 4 DT H1' H 1 5.59 . . 1 . . . . . . . . 5927 2 32 . 2 2 4 4 DT H2'' H 1 2.32 . . 1 . . . . . . . . 5927 2 33 . 2 2 4 4 DT H2' H 1 2.06 . . 1 . . . . . . . . 5927 2 34 . 2 2 4 4 DT H3' H 1 4.89 . . 1 . . . . . . . . 5927 2 35 . 2 2 4 4 DT H4' H 1 4.01 . . 1 . . . . . . . . 5927 2 36 . 2 2 4 4 DT H5'' H 1 4 . . 1 . . . . . . . . 5927 2 37 . 2 2 4 4 DT H5' H 1 3.93 . . 1 . . . . . . . . 5927 2 38 . 2 2 5 5 DA H8 H 1 8.37 . . 1 . . . . . . . . 5927 2 39 . 2 2 5 5 DA H2 H 1 7.82 . . 1 . . . . . . . . 5927 2 40 . 2 2 5 5 DA H1' H 1 5.41 . . 1 . . . . . . . . 5927 2 41 . 2 2 5 5 DA H2'' H 1 2.81 . . 1 . . . . . . . . 5927 2 42 . 2 2 5 5 DA H2' H 1 2.71 . . 1 . . . . . . . . 5927 2 43 . 2 2 5 5 DA H3' H 1 4.96 . . 1 . . . . . . . . 5927 2 44 . 2 2 5 5 DA H4' H 1 4.9 . . 1 . . . . . . . . 5927 2 45 . 2 2 5 5 DA H5' H 1 4.05 . . 1 . . . . . . . . 5927 2 46 . 2 2 6 6 DA H8 H 1 8.03 . . 1 . . . . . . . . 5927 2 47 . 2 2 6 6 DA H2 H 1 8.1 . . 1 . . . . . . . . 5927 2 48 . 2 2 6 6 DA H1' H 1 5.43 . . 1 . . . . . . . . 5927 2 49 . 2 2 6 6 DA H2'' H 1 2.62 . . 1 . . . . . . . . 5927 2 50 . 2 2 6 6 DA H2' H 1 2.08 . . 1 . . . . . . . . 5927 2 51 . 2 2 6 6 DA H3' H 1 4.72 . . 1 . . . . . . . . 5927 2 52 . 2 2 6 6 DA H4' H 1 2.78 . . 1 . . . . . . . . 5927 2 53 . 2 2 6 6 DA H5'' H 1 3.55 . . 1 . . . . . . . . 5927 2 54 . 2 2 6 6 DA H5' H 1 3.71 . . 1 . . . . . . . . 5927 2 55 . 2 2 7 7 DC H6 H 1 6.85 . . 1 . . . . . . . . 5927 2 56 . 2 2 7 7 DC H5 H 1 5.21 . . 1 . . . . . . . . 5927 2 57 . 2 2 7 7 DC H1' H 1 5.23 . . 1 . . . . . . . . 5927 2 58 . 2 2 7 7 DC H2'' H 1 2.18 . . 1 . . . . . . . . 5927 2 59 . 2 2 7 7 DC H2' H 1 1.36 . . 1 . . . . . . . . 5927 2 60 . 2 2 7 7 DC H3' H 1 4.49 . . 1 . . . . . . . . 5927 2 61 . 2 2 7 7 DC H4' H 1 1.86 . . 1 . . . . . . . . 5927 2 62 . 2 2 7 7 DC H5'' H 1 3.75 . . 1 . . . . . . . . 5927 2 63 . 2 2 7 7 DC H5' H 1 3.54 . . 1 . . . . . . . . 5927 2 64 . 2 2 8 8 DA H8 H 1 8.02 . . 1 . . . . . . . . 5927 2 65 . 2 2 8 8 DA H2 H 1 7.55 . . 1 . . . . . . . . 5927 2 66 . 2 2 8 8 DA H1' H 1 5.42 . . 1 . . . . . . . . 5927 2 67 . 2 2 8 8 DA H2'' H 1 2.48 . . 1 . . . . . . . . 5927 2 68 . 2 2 8 8 DA H2' H 1 2.22 . . 1 . . . . . . . . 5927 2 69 . 2 2 8 8 DA H3' H 1 4.67 . . 1 . . . . . . . . 5927 2 70 . 2 2 8 8 DA H4' H 1 3.79 . . 1 . . . . . . . . 5927 2 71 . 2 2 8 8 DA H5'' H 1 3.34 . . 1 . . . . . . . . 5927 2 72 . 2 2 8 8 DA H5' H 1 3.63 . . 1 . . . . . . . . 5927 2 73 . 2 2 9 9 DG H8 H 1 7.5 . . 1 . . . . . . . . 5927 2 74 . 2 2 9 9 DG H1' H 1 5.29 . . 1 . . . . . . . . 5927 2 75 . 2 2 9 9 DG H2'' H 1 2.49 . . 1 . . . . . . . . 5927 2 76 . 2 2 9 9 DG H2' H 1 2.39 . . 1 . . . . . . . . 5927 2 77 . 2 2 9 9 DG H3' H 1 4.87 . . 1 . . . . . . . . 5927 2 78 . 2 2 9 9 DG H4' H 1 4.22 . . 1 . . . . . . . . 5927 2 79 . 2 2 9 9 DG H5'' H 1 3.66 . . 1 . . . . . . . . 5927 2 80 . 2 2 9 9 DG H5' H 1 3.98 . . 1 . . . . . . . . 5927 2 81 . 2 2 10 10 DG H8 H 1 7.62 . . 1 . . . . . . . . 5927 2 82 . 2 2 10 10 DG H1' H 1 5.97 . . 1 . . . . . . . . 5927 2 83 . 2 2 10 10 DG H2'' H 1 2.69 . . 1 . . . . . . . . 5927 2 84 . 2 2 10 10 DG H2' H 1 2.45 . . 1 . . . . . . . . 5927 2 85 . 2 2 10 10 DG H3' H 1 4.89 . . 1 . . . . . . . . 5927 2 86 . 2 2 10 10 DG H4' H 1 4.38 . . 1 . . . . . . . . 5927 2 87 . 2 2 10 10 DG H5'' H 1 3.56 . . 1 . . . . . . . . 5927 2 88 . 2 2 10 10 DG H5' H 1 3.99 . . 1 . . . . . . . . 5927 2 89 . 2 2 11 11 DC H6 H 1 7.43 . . 1 . . . . . . . . 5927 2 90 . 2 2 11 11 DC H5 H 1 5.34 . . 1 . . . . . . . . 5927 2 91 . 2 2 11 11 DC H1' H 1 6.18 . . 1 . . . . . . . . 5927 2 92 . 2 2 11 11 DC H2'' H 1 2.15 . . 1 . . . . . . . . 5927 2 93 . 2 2 11 11 DC H2' H 1 2.15 . . 1 . . . . . . . . 5927 2 94 . 2 2 11 11 DC H3' H 1 4.5 . . 1 . . . . . . . . 5927 2 95 . 2 2 11 11 DC H4' H 1 4.05 . . 1 . . . . . . . . 5927 2 96 . 2 2 11 11 DC H5'' H 1 4.01 . . 1 . . . . . . . . 5927 2 97 . 2 2 11 11 DC H5' H 1 4.07 . . 1 . . . . . . . . 5927 2 stop_ save_