data_34397 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34397 _Entry.Title ; Imidazole Polyamide-DNA complex NMR structure (5'-CGATGTACATCG-3') ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-24 _Entry.Accession_date 2019-04-24 _Entry.Last_release_date 2019-10-11 _Entry.Original_release_date 2019-10-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34397 stop_ 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.ORCID _Entry_author.Entry_ID 1 G. Padroni G. . . . 34397 2 J. Withers J. M. . . 34397 3 A. Taladriz-Sender A. . . . 34397 4 L. Reichenbach L. F. . . 34397 5 J. Parkinson J. A. . . 34397 6 G. Burley G. A. . . 34397 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34397 'Minor groove binder' . 34397 Polyamide . 34397 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34397 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 271 34397 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-10-21 . original BMRB . 34397 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RIO . 34397 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34397 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.8b12444 _Citation.PubMed_ID 31117639 _Citation.Full_citation . _Citation.Title ; Sequence-Selective Minor Groove Recognition of a DNA Duplex Containing Synthetic Genetic Components. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 141 _Citation.Journal_issue 24 _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _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 9555 _Citation.Page_last 9563 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Padroni G. . . . 34397 1 2 J. Withers J. M. . . 34397 1 3 A. Taladriz-Sender A. . . . 34397 1 4 L. Reichenbach L. F. . . 34397 1 5 J. Parkinson J. A. . . 34397 1 6 G. Burley G. A. . . 34397 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34397 _Assembly.ID 1 _Assembly.Name "DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34397 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34397 1 3 entity_2 2 $entity_K4Z C A yes . . . . . . 34397 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34397 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGATGTACATCG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3582.424 _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 . DCZ . 34397 1 2 . DG . 34397 1 3 . DA . 34397 1 4 . DT . 34397 1 5 . DG . 34397 1 6 . DT . 34397 1 7 . DA . 34397 1 8 . DC . 34397 1 9 . DA . 34397 1 10 . DT . 34397 1 11 . DC . 34397 1 12 . DG . 34397 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 . DCZ 1 1 34397 1 . DG 2 2 34397 1 . DA 3 3 34397 1 . DT 4 4 34397 1 . DG 5 5 34397 1 . DT 6 6 34397 1 . DA 7 7 34397 1 . DC 8 8 34397 1 . DA 9 9 34397 1 . DT 10 10 34397 1 . DC 11 11 34397 1 . DG 12 12 34397 1 stop_ save_ save_entity_K4Z _Entity.Sf_category entity _Entity.Sf_framecode entity_K4Z _Entity.Entry_ID 34397 _Entity.ID 2 _Entity.BMRB_code K4Z _Entity.Name entity_K4Z _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID K4Z _Entity.Nonpolymer_comp_label $chem_comp_K4Z _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1237.334 _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 ; 4-[[(2~{R})-2-azanyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-~{N}-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide ; BMRB 34397 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; 4-[[(2~{R})-2-azanyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-~{N}-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide ; BMRB 34397 2 K4Z 'Three letter code' 34397 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 1 K4Z $chem_comp_K4Z 34397 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34397 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . Homo Homo . . Eukaryota Metazoa Homo . . . . . . . . . . . . . . 34397 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 34397 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34397 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DCZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCZ _Chem_comp.Entry_ID 34397 _Chem_comp.ID DCZ _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYCYTIDINE _Chem_comp.Type 'DNA OH 5 PRIME TERMINUS' _Chem_comp.BMRB_code DCZ _Chem_comp.PDB_code DCZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-07-13 _Chem_comp.Modified_date 2017-07-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DCZ _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 N3 O4' _Chem_comp.Formula_weight 227.217 _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 1J90 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(C(OC1N2C=CC(=NC2=O)N)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 34397 DCZ C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34397 DCZ CKTSBUTUHBMZGZ-SHYZEUOFSA-N InChIKey InChI 1.03 34397 DCZ InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 InChI InChI 1.03 34397 DCZ NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2 SMILES_CANONICAL CACTVS 3.341 34397 DCZ NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2 SMILES CACTVS 3.341 34397 DCZ O=C1N=C(N)C=CN1C2OC(C(O)C2)CO SMILES ACDLabs 10.04 34397 DCZ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2'-deoxycytidine 'SYSTEMATIC NAME' ACDLabs 10.04 34397 DCZ 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34397 DCZ 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 61.282 . 17.906 . 9.670 . -0.234 -0.603 1.003 1 . 34397 DCZ C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 62.091 . 16.913 . 9.251 . 0.076 0.676 1.279 2 . 34397 DCZ N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 62.616 . 16.046 . 10.117 . 0.313 1.072 2.528 3 . 34397 DCZ C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 62.361 . 16.147 . 11.420 . 0.248 0.212 3.535 4 . 34397 DCZ C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 61.535 . 17.158 . 11.880 . -0.068 -1.137 3.279 5 . 34397 DCZ C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 60.994 . 18.047 . 10.964 . -0.312 -1.523 2.005 6 . 34397 DCZ O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 62.369 . 16.787 . 7.960 . 0.142 1.487 0.370 7 . 34397 DCZ N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 62.918 . 15.232 . 12.316 . 0.495 0.632 4.822 8 . 34397 DCZ C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 60.738 . 18.841 . 8.689 . -0.489 -1.009 -0.381 9 . 34397 DCZ C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 59.292 . 18.529 . 8.349 . -1.673 -0.205 -0.952 10 . 34397 DCZ C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 58.782 . 19.899 . 7.967 . -1.082 0.514 -2.188 11 . 34397 DCZ C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 59.557 . 20.858 . 8.862 . 0.165 -0.350 -2.502 12 . 34397 DCZ O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 60.774 . 20.186 . 9.192 . 0.659 -0.720 -1.195 13 . 34397 DCZ O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 59.153 . 20.114 . 6.618 . -2.004 0.494 -3.280 14 . 34397 DCZ C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 58.772 . 21.107 . 10.125 . 1.209 0.466 -3.266 15 . 34397 DCZ O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 57.622 . 21.779 . 10.066 . 2.346 -0.352 -3.542 16 . 34397 DCZ H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 61.312 . 17.253 . 12.956 . -0.125 -1.850 4.089 17 . 34397 DCZ H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 60.329 . 18.873 . 11.267 . -0.562 -2.551 1.784 18 . 34397 DCZ HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . 62.722 . 15.309 . 13.314 . 0.718 1.560 4.994 19 . 34397 DCZ HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . 63.929 . 15.228 . 12.185 . 0.444 0.001 5.556 20 . 34397 DCZ H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 61.372 . 18.737 . 7.777 . -0.712 -2.075 -0.419 21 . 34397 DCZ H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . 59.141 . 17.731 . 7.584 . -2.480 -0.875 -1.250 22 . 34397 DCZ H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . 58.713 . 18.008 . 9.147 . -2.030 0.520 -0.222 23 . 34397 DCZ H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 57.679 . 20.023 . 8.079 . -0.795 1.536 -1.943 24 . 34397 DCZ H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 59.742 . 21.835 . 8.358 . -0.115 -1.238 -3.069 25 . 34397 DCZ HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 58.832 . 20.975 . 6.377 . -2.793 0.970 -2.987 26 . 34397 DCZ H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 58.585 . 20.128 . 10.625 . 0.779 0.819 -4.203 27 . 34397 DCZ H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 59.438 . 21.609 . 10.863 . 1.514 1.321 -2.662 28 . 34397 DCZ HO51 HO51 HO51 1HO5 . H . . N 0 . . . 0 no no . . . . 57.127 . 21.935 . 10.861 . 2.978 0.199 -4.022 29 . 34397 DCZ 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 N1 C2 no N 1 . 34397 DCZ 2 . SING N1 C6 no N 2 . 34397 DCZ 3 . SING N1 C1' no N 3 . 34397 DCZ 4 . SING C2 N3 no N 4 . 34397 DCZ 5 . DOUB C2 O2 no N 5 . 34397 DCZ 6 . DOUB N3 C4 no N 6 . 34397 DCZ 7 . SING C4 C5 no N 7 . 34397 DCZ 8 . SING C4 N4 no N 8 . 34397 DCZ 9 . DOUB C5 C6 no N 9 . 34397 DCZ 10 . SING C5 H5 no N 10 . 34397 DCZ 11 . SING C6 H6 no N 11 . 34397 DCZ 12 . SING N4 HN41 no N 12 . 34397 DCZ 13 . SING N4 HN42 no N 13 . 34397 DCZ 14 . SING C1' C2' no N 14 . 34397 DCZ 15 . SING C1' O4' no N 15 . 34397 DCZ 16 . SING C1' H1' no N 16 . 34397 DCZ 17 . SING C2' C3' no N 17 . 34397 DCZ 18 . SING C2' H2'1 no N 18 . 34397 DCZ 19 . SING C2' H2'2 no N 19 . 34397 DCZ 20 . SING C3' C4' no N 20 . 34397 DCZ 21 . SING C3' O3' no N 21 . 34397 DCZ 22 . SING C3' H3' no N 22 . 34397 DCZ 23 . SING C4' O4' no N 23 . 34397 DCZ 24 . SING C4' C5' no N 24 . 34397 DCZ 25 . SING C4' H4' no N 25 . 34397 DCZ 26 . SING O3' HO3' no N 26 . 34397 DCZ 27 . SING C5' O5' no N 27 . 34397 DCZ 28 . SING C5' H5'1 no N 28 . 34397 DCZ 29 . SING C5' H5'2 no N 29 . 34397 DCZ 30 . SING O5' HO51 no N 30 . 34397 DCZ stop_ save_ save_chem_comp_K4Z _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_K4Z _Chem_comp.Entry_ID 34397 _Chem_comp.ID K4Z _Chem_comp.Provenance PDB _Chem_comp.Name ; 3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code K4Z _Chem_comp.PDB_code K4Z _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-06-08 _Chem_comp.Modified_date 2019-06-08 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code K4Z _Chem_comp.Number_atoms_all 164 _Chem_comp.Number_atoms_nh 90 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C58H72N22O10/c1-72(2)18-11-14-60-47(81)13-16-63-52(84)41-21-34(27-75(41)5)65-54(86)43-23-36(29-77(43)7)67-56(88)45-25-38(31-79(45)9)69-58(90)49-70-46(32-80(49)10)71-50(82)39(59)12-15-62-51(83)40-20-33(26-74(40)4)64-53(85)42-22-35(28-76(42)6)66-55(87)44-24-37(30-78(44)8)68-57(89)48-61-17-19-73(48)3/h17,19-32,39H,11-16,18,59H2,1-10H3,(H,60,81)(H,62,83)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,71,82)/p+2/t39-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C58 H74 N22 O10' _Chem_comp.Formula_weight 1239.350 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6RIO _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[C@@H]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C ; SMILES_CANONICAL CACTVS 3.385 34397 K4Z ; Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[CH]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C ; SMILES CACTVS 3.385 34397 K4Z ; Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)[NH3+] ; SMILES 'OpenEye OEToolkits' 2.0.7 34397 K4Z ; Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCC[C@H](C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)[NH3+] ; SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34397 K4Z ; InChI=1S/C58H72N22O10/c1-72(2)18-11-14-60-47(81)13-16-63-52(84)41-21-34(27-75(41)5)65-54(86)43-23-36(29-77(43)7)67-56(88)45-25-38(31-79(45)9)69-58(90)49-70-46(32-80(49)10)71-50(82)39(59)12-15-62-51(83)40-20-33(26-74(40)4)64-53(85)42-22-35(28-76(42)6)66-55(87)44-24-37(30-78(44)8)68-57(89)48-61-17-19-73(48)3/h17,19-32,39H,11-16,18,59H2,1-10H3,(H,60,81)(H,62,83)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,71,82)/p+2/t39-/m1/s1 ; InChI InChI 1.03 34397 K4Z ZZDDBKPURCHKIT-LDLOPFEMSA-P InChIKey InChI 1.03 34397 K4Z 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 ; 3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34397 K4Z 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 C03 C03 C03 C1 . C . . N 0 . . . 1 no no . . . . 35.770 . 28.026 . 48.917 . -22.358 -5.331 -3.475 1 . 34397 K4Z C04 C04 C04 C2 . C . . N 0 . . . 1 no no . . . . 35.274 . 26.567 . 48.843 . -20.977 -4.720 -3.230 2 . 34397 K4Z C05 C05 C05 C3 . C . . N 0 . . . 1 no no . . . . 34.324 . 26.315 . 47.655 . -20.849 -4.324 -1.758 3 . 34397 K4Z N02 N02 N02 N1 . N . . N 0 . . . 1 no no . . . . 34.978 . 26.391 . 46.342 . -19.526 -3.739 -1.523 4 . 34397 K4Z N01 N01 N01 N2 . N . . N 1 . . . 1 no no . . . . 36.533 . 28.339 . 50.201 . -22.481 -5.712 -4.889 5 . 34397 K4Z C01 C01 C01 C4 . C . . N 0 . . . 1 no no . . . . 35.583 . 28.486 . 51.389 . -21.523 -6.783 -5.192 6 . 34397 K4Z C02 C02 C02 C5 . C . . N 0 . . . 1 no no . . . . 37.328 . 29.631 . 50.037 . -23.846 -6.187 -5.151 7 . 34397 K4Z C11 C11 C11 C6 . C . . N 0 . . . 1 no no . . . . 35.746 . 29.058 . 41.295 . -16.036 -1.306 2.892 8 . 34397 K4Z N03 N03 N03 N3 . N . . N 0 . . . 1 no no . . . . 35.898 . 27.815 . 41.868 . -16.376 -1.731 1.659 9 . 34397 K4Z O11 O11 O11 O1 . O . . N 0 . . . 1 no no . . . . 35.741 . 30.065 . 41.986 . -16.858 -1.323 3.789 10 . 34397 K4Z C14 C14 C14 C7 . C . . N 0 . . . 1 yes no . . . . 34.960 . 28.558 . 37.707 . -12.549 -0.180 2.896 11 . 34397 K4Z N11 N11 N11 N4 . N . . N 0 . . . 1 yes no . . . . 35.489 . 30.236 . 39.075 . -14.166 -0.453 4.376 12 . 34397 K4Z O21 O21 O21 O2 . O . . N 0 . . . 1 no no . . . . 34.306 . 29.507 . 35.104 . -11.987 -0.535 0.313 13 . 34397 K4Z C13 C13 C13 C8 . C . . N 0 . . . 1 yes no . . . . 35.324 . 28.010 . 38.962 . -13.678 -0.658 2.216 14 . 34397 K4Z N12 N12 N12 N5 . N . . N 0 . . . 1 no no . . . . 34.534 . 27.814 . 36.606 . -11.304 0.131 2.320 15 . 34397 K4Z O31 O31 O31 O3 . O . . N 0 . . . 1 no no . . . . 33.090 . 24.495 . 30.576 . -6.821 1.684 2.500 16 . 34397 K4Z C15 C15 C15 C9 . C . . N 0 . . . 1 yes no . . . . 35.068 . 29.925 . 37.790 . -12.875 -0.064 4.210 17 . 34397 K4Z N21 N21 N21 N6 . N . . N 0 . . . 1 yes no . . . . 33.335 . 27.738 . 33.063 . -9.567 0.386 -0.969 18 . 34397 K4Z O41 O41 O41 O4 . O . . N 0 . . . 1 no no . . . . 30.734 . 17.998 . 29.652 . -2.545 3.887 -1.136 19 . 34397 K4Z CM1 CM1 CM1 C10 . C . . N 0 . . . 1 no no . . . . 35.867 . 31.598 . 39.482 . -14.895 -0.475 5.647 20 . 34397 K4Z N22 N22 N22 N7 . N . . N 0 . . . 1 no no . . . . 32.704 . 24.225 . 32.796 . -6.499 1.704 0.301 21 . 34397 K4Z O91 O91 O91 O5 . O . . N 0 . . . 1 no no . . . . 27.163 . 13.014 . 33.069 . 3.108 6.848 -3.196 22 . 34397 K4Z C12 C12 C12 C11 . C . . N 0 . . . 1 yes no . . . . 35.560 . 29.056 . 39.821 . -14.676 -0.823 3.153 23 . 34397 K4Z N31 N31 N31 N8 . N . . N 0 . . . 1 yes no . . . . 32.213 . 21.874 . 29.914 . -4.245 2.881 3.027 24 . 34397 K4Z O51 O51 O51 O6 . O . . N 0 . . . 1 no no . . . . 24.843 . 14.517 . 31.507 . 9.605 7.767 -0.053 25 . 34397 K4Z C21 C21 C21 C12 . C . . N 0 . . . 1 no no . . . . 34.184 . 28.318 . 35.361 . -11.114 -0.031 0.996 26 . 34397 K4Z O61 O61 O61 O7 . O . . N 0 . . . 1 no no . . . . 27.865 . 20.415 . 29.009 . 9.625 1.741 -0.333 27 . 34397 K4Z C24 C24 C24 C13 . C . . N 0 . . . 1 yes no . . . . 32.990 . 25.541 . 33.173 . -7.783 1.181 0.064 28 . 34397 K4Z N32 N32 N32 N9 . N . . N 0 . . . 1 no no . . . . 30.637 . 19.153 . 31.624 . -1.721 4.242 0.897 29 . 34397 K4Z O71 O71 O71 O8 . O . . N 0 . . . 1 no no . . . . 29.370 . 26.868 . 31.205 . 14.692 -1.467 0.345 30 . 34397 K4Z C25 C25 C25 C14 . C . . N 0 . . . 1 yes no . . . . 32.913 . 26.633 . 32.346 . -8.307 0.860 -1.148 31 . 34397 K4Z N41 N41 N41 N10 . N . . N 0 . . . 1 yes no . . . . 29.559 . 15.659 . 30.787 . -0.268 5.094 -2.422 32 . 34397 K4Z O81 O81 O81 O9 . O . . N 0 . . . 1 no no . . . . 31.238 . 30.610 . 36.825 . 14.759 -7.472 -0.209 33 . 34397 K4Z CM2 CM2 CM2 C15 . C . . N 0 . . . 1 no no . . . . 33.401 . 29.081 . 32.465 . -10.466 -0.073 -2.031 34 . 34397 K4Z N42 N42 N42 N11 . N . . N 0 . . . 1 yes no . . . . 29.173 . 16.775 . 32.704 . 0.568 5.458 -0.445 35 . 34397 K4Z C22 C22 C22 C16 . C . . N 0 . . . 1 yes no . . . . 33.673 . 27.336 . 34.362 . -9.857 0.401 0.377 36 . 34397 K4Z N43 N43 N43 N12 . N . . N 0 . . . 1 no no . . . . 27.950 . 15.022 . 33.849 . 2.663 6.550 -1.043 37 . 34397 K4Z C23 C23 C23 C17 . C . . N 0 . . . 1 yes no . . . . 33.429 . 25.981 . 34.449 . -8.752 0.895 1.037 38 . 34397 K4Z C31 C31 C31 C18 . C . . N 0 . . . 1 no no . . . . 32.688 . 23.776 . 31.481 . -6.105 1.978 1.561 39 . 34397 K4Z N91 N91 N91 N13 . N . . N 0 . . . 1 no no . . . . 24.847 . 15.741 . 33.413 . 8.124 6.232 -0.675 40 . 34397 K4Z C34 C34 C34 C19 . C . . N 0 . . . 1 yes no . . . . 31.241 . 20.342 . 31.202 . -2.843 3.648 1.501 41 . 34397 K4Z N51 N51 N51 N14 . N . . N 0 . . . 1 yes no . . . . 26.231 . 16.713 . 30.127 . 11.712 5.812 0.243 42 . 34397 K4Z C35 C35 C35 C20 . C . . N 0 . . . 1 yes no . . . . 31.592 . 20.642 . 29.910 . -3.050 3.499 2.836 43 . 34397 K4Z N52 N52 N52 N15 . N . . N 0 . . . 1 no no . . . . 27.360 . 19.961 . 31.178 . 11.750 2.243 0.082 44 . 34397 K4Z CM3 CM3 CM3 C21 . C . . N 0 . . . 1 no no . . . . 32.851 . 22.426 . 28.708 . -4.834 2.544 4.325 45 . 34397 K4Z N61 N61 N61 N16 . N . . N 0 . . . 1 yes no . . . . 28.479 . 23.146 . 29.605 . 10.211 -1.069 -0.664 46 . 34397 K4Z C32 C32 C32 C22 . C . . N 0 . . . 1 yes no . . . . 32.184 . 22.397 . 31.214 . -4.814 2.631 1.799 47 . 34397 K4Z N62 N62 N62 N17 . N . . N 0 . . . 1 no no . . . . 29.269 . 25.031 . 32.558 . 13.170 -3.006 -0.161 48 . 34397 K4Z C41 C41 C41 C23 . C . . N 0 . . . 1 no no . . . . 30.395 . 18.025 . 30.830 . -1.644 4.326 -0.446 49 . 34397 K4Z N71 N71 N71 N18 . N . . N 0 . . . 1 yes no . . . . 29.899 . 28.653 . 33.345 . 16.706 -3.454 0.932 50 . 34397 K4Z C42 C42 C42 C24 . C . . N 0 . . . 1 yes no . . . . 29.709 . 16.856 . 31.488 . -0.468 4.948 -1.079 51 . 34397 K4Z C43 C43 C43 C25 . C . . N 0 . . . 1 yes no . . . . 28.616 . 15.522 . 32.762 . 1.438 5.933 -1.337 52 . 34397 K4Z N72 N72 N72 N19 . N . . N 0 . . . 1 no no . . . . 30.974 . 28.331 . 36.737 . 16.790 -7.006 0.561 53 . 34397 K4Z C44 C44 C44 C26 . C . . N 0 . . . 1 yes no . . . . 28.822 . 14.834 . 31.598 . 0.933 5.715 -2.583 54 . 34397 K4Z CM4 CM4 CM4 C27 . C . . N 0 . . . 1 no no . . . . 30.124 . 15.243 . 29.496 . -1.173 4.660 -3.490 55 . 34397 K4Z C91 C91 C91 C28 . C . . N 0 . . . 1 no no . . . . 27.248 . 13.843 . 33.963 . 3.454 6.988 -2.042 56 . 34397 K4Z C08 C08 C08 C29 . C . . N 0 . . . 1 no no . . . . 36.078 . 27.605 . 43.317 . -17.698 -2.316 1.424 57 . 34397 K4Z C51 C51 C51 C30 . C . . N 0 . . . 1 no no . . . . 25.112 . 15.561 . 32.076 . 9.355 6.595 -0.265 58 . 34397 K4Z C54 C54 C54 C31 . C . . N 0 . . . 1 yes no . . . . 26.831 . 18.679 . 31.000 . 11.470 3.622 0.083 59 . 34397 K4Z C53 C53 C53 C32 . C . . N 0 . . . 1 yes no . . . . 26.122 . 17.953 . 31.986 . 10.225 4.212 -0.177 60 . 34397 K4Z C55 C55 C55 C33 . C . . N 0 . . . 1 yes no . . . . 26.894 . 17.907 . 29.865 . 12.357 4.620 0.335 61 . 34397 K4Z CM5 CM5 CM5 C34 . C . . N 0 . . . 1 no no . . . . 26.054 . 15.648 . 29.130 . 12.321 7.130 0.441 62 . 34397 K4Z C52 C52 C52 C35 . C . . N 0 . . . 1 yes no . . . . 25.779 . 16.732 . 31.449 . 10.394 5.577 -0.073 63 . 34397 K4Z C61 C61 C61 C36 . C . . N 0 . . . 1 no no . . . . 27.848 . 20.786 . 30.174 . 10.771 1.357 -0.186 64 . 34397 K4Z C63 C63 C63 C37 . C . . N 0 . . . 1 yes no . . . . 28.609 . 22.712 . 31.798 . 12.312 -0.656 -0.062 65 . 34397 K4Z C64 C64 C64 C38 . C . . N 0 . . . 1 yes no . . . . 28.956 . 24.076 . 31.577 . 12.164 -2.032 -0.288 66 . 34397 K4Z C65 C65 C65 C39 . C . . N 0 . . . 1 yes no . . . . 28.909 . 24.305 . 30.224 . 10.874 -2.255 -0.654 67 . 34397 K4Z CM6 CM6 CM6 C40 . C . . N 0 . . . 1 no no . . . . 28.150 . 23.100 . 28.172 . 8.797 -0.884 -1.000 68 . 34397 K4Z C62 C62 C62 C41 . C . . N 0 . . . 1 yes no . . . . 28.303 . 22.151 . 30.573 . 11.086 -0.071 -0.300 69 . 34397 K4Z C71 C71 C71 C42 . C . . N 0 . . . 1 no no . . . . 29.469 . 26.392 . 32.327 . 14.414 -2.645 0.212 70 . 34397 K4Z C74 C74 C74 C43 . C . . N 0 . . . 1 yes no . . . . 30.524 . 28.188 . 35.424 . 16.500 -5.631 0.614 71 . 34397 K4Z C75 C75 C75 C44 . C . . N 0 . . . 1 yes no . . . . 30.356 . 29.208 . 34.526 . 17.346 -4.649 1.023 72 . 34397 K4Z CM7 CM7 CM7 C45 . C . . N 0 . . . 1 no no . . . . 29.489 . 29.490 . 32.205 . 17.279 -2.150 1.275 73 . 34397 K4Z C72 C72 C72 C46 . C . . N 0 . . . 1 yes no . . . . 29.826 . 27.259 . 33.488 . 15.433 -3.671 0.457 74 . 34397 K4Z C81 C81 C81 C47 . C . . N 0 . . . 1 no no . . . . 31.332 . 29.518 . 37.381 . 15.854 -7.876 0.133 75 . 34397 K4Z C92 C92 C92 C48 . C . . R 0 . . . 1 no no . . . . 26.536 . 13.613 . 35.324 . 4.770 7.652 -1.726 76 . 34397 K4Z C93 C93 C93 C49 . C . . N 0 . . . 1 no no . . . . 25.297 . 14.522 . 35.543 . 5.819 6.582 -1.415 77 . 34397 K4Z C94 C94 C94 C50 . C . . N 0 . . . 1 no no . . . . 24.358 . 14.697 . 34.326 . 7.119 7.256 -0.973 78 . 34397 K4Z C33 C33 C33 C51 . C . . N 0 . . . 1 yes no . . . . 31.604 . 21.445 . 32.027 . -3.951 3.104 0.834 79 . 34397 K4Z C73 C73 C73 C52 . C . . N 0 . . . 1 yes no . . . . 30.183 . 26.962 . 34.786 . 15.287 -5.027 0.253 80 . 34397 K4Z C07 C07 C07 C53 . C . . N 0 . . . 1 no no . . . . 34.793 . 27.095 . 43.989 . -17.826 -2.712 -0.048 81 . 34397 K4Z C06 C06 C06 C54 . C . . N 0 . . . 1 no no . . . . 34.752 . 27.435 . 45.475 . -19.187 -3.314 -0.290 82 . 34397 K4Z O01 O01 O01 O10 . O . . N 0 . . . 1 no no . . . . 34.457 . 28.548 . 45.879 . -19.976 -3.416 0.626 83 . 34397 K4Z N1 N1 N1 N20 . N . . N 1 . . . 1 no no . . . . 26.247 . 12.122 . 35.588 . 5.208 8.446 -2.882 84 . 34397 K4Z C83 C83 C83 C55 . C . . N 0 . . . 1 yes no . . . . 32.463 . 29.955 . 40.821 . 15.971 -11.479 -0.232 85 . 34397 K4Z N81 N81 N81 N21 . N . . N 0 . . . 1 yes no . . . . 32.168 . 30.451 . 39.571 . 15.302 -10.300 -0.335 86 . 34397 K4Z C88 C88 C88 C56 . C . . N 0 . . . 1 no no . . . . 32.284 . 31.868 . 39.192 . 13.925 -10.118 -0.801 87 . 34397 K4Z C82 C82 C82 C57 . C . . N 0 . . . 1 yes no . . . . 31.807 . 29.348 . 38.798 . 16.157 -9.317 0.078 88 . 34397 K4Z N82 N82 N82 N22 . N . . N 0 . . . 1 yes no . . . . 31.913 . 28.217 . 39.484 . 17.299 -9.878 0.417 89 . 34397 K4Z C84 C84 C84 C58 . C . . N 0 . . . 1 yes no . . . . 32.312 . 28.598 . 40.746 . 17.209 -11.195 0.243 90 . 34397 K4Z H032 H032 H032 H1 . H . . N 0 . . . 0 no no . . . . 36.435 . 28.213 . 48.061 . -22.481 -6.215 -2.849 91 . 34397 K4Z H031 H031 H031 H2 . H . . N 0 . . . 0 no no . . . . 34.899 . 28.695 . 48.857 . -23.128 -4.600 -3.227 92 . 34397 K4Z H041 H041 H041 H3 . H . . N 0 . . . 0 no no . . . . 34.740 . 26.330 . 49.775 . -20.207 -5.451 -3.477 93 . 34397 K4Z H042 H042 H042 H4 . H . . N 0 . . . 0 no no . . . . 36.146 . 25.905 . 48.741 . -20.854 -3.837 -3.856 94 . 34397 K4Z H051 H051 H051 H5 . H . . N 0 . . . 0 no no . . . . 33.523 . 27.068 . 47.687 . -21.619 -3.593 -1.510 95 . 34397 K4Z H052 H052 H052 H6 . H . . N 0 . . . 0 no no . . . . 33.888 . 25.311 . 47.767 . -20.972 -5.207 -1.131 96 . 34397 K4Z HN02 HN02 HN02 H7 . H . . N 0 . . . 0 no no . . . . 35.606 . 25.662 . 46.070 . -18.895 -3.658 -2.255 97 . 34397 K4Z H006 H006 H006 H9 . H . . N 0 . . . 0 no no . . . . 36.162 . 28.711 . 52.297 . -21.734 -7.648 -4.563 98 . 34397 K4Z H004 H004 H004 H10 . H . . N 0 . . . 0 no no . . . . 34.876 . 29.305 . 51.193 . -21.614 -7.066 -6.241 99 . 34397 K4Z H005 H005 H005 H11 . H . . N 0 . . . 0 no no . . . . 35.027 . 27.548 . 51.532 . -20.510 -6.431 -4.998 100 . 34397 K4Z H002 H002 H002 H12 . H . . N 0 . . . 0 no no . . . . 37.874 . 29.847 . 50.967 . -24.557 -5.392 -4.925 101 . 34397 K4Z H003 H003 H003 H13 . H . . N 0 . . . 0 no no . . . . 38.044 . 29.518 . 49.210 . -23.938 -6.470 -6.200 102 . 34397 K4Z H001 H001 H001 H14 . H . . N 0 . . . 0 no no . . . . 36.639 . 30.460 . 49.815 . -24.057 -7.052 -4.522 103 . 34397 K4Z HN03 HN03 HN03 H15 . H . . N 0 . . . 0 no no . . . . 35.886 . 27.013 . 41.271 . -15.745 -1.650 0.927 104 . 34397 K4Z H13 H13 H13 H16 . H . . N 0 . . . 1 no no . . . . 35.402 . 26.960 . 39.200 . -13.752 -0.859 1.157 105 . 34397 K4Z HN1 HN1 HN1 H17 . H . . N 0 . . . 1 no no . . . . 34.475 . 26.823 . 36.725 . -10.581 0.462 2.877 106 . 34397 K4Z H15 H15 H15 H18 . H . . N 0 . . . 1 no no . . . . 34.862 . 30.630 . 36.998 . -12.216 0.280 4.994 107 . 34397 K4Z H113 H113 H113 H19 . H . . N 0 . . . 0 no no . . . . 36.164 . 31.596 . 40.541 . -14.697 -1.414 6.163 108 . 34397 K4Z H112 H112 H112 H20 . H . . N 0 . . . 0 no no . . . . 36.710 . 31.944 . 38.866 . -14.567 0.358 6.268 109 . 34397 K4Z H111 H111 H111 H21 . H . . N 0 . . . 0 no no . . . . 35.010 . 32.273 . 39.343 . -15.964 -0.385 5.454 110 . 34397 K4Z HN2 HN2 HN2 H22 . H . . N 0 . . . 1 no no . . . . 32.498 . 23.565 . 33.519 . -5.898 1.868 -0.442 111 . 34397 K4Z HN3 HN3 HN3 H23 . H . . N 0 . . . 1 no no . . . . 30.352 . 19.104 . 32.581 . -1.003 4.592 1.447 112 . 34397 K4Z H25 H25 H25 H24 . H . . N 0 . . . 1 no no . . . . 32.582 . 26.630 . 31.318 . -7.804 0.966 -2.098 113 . 34397 K4Z H223 H223 H223 H25 . H . . N 0 . . . 0 no no . . . . 33.762 . 29.800 . 33.215 . -11.006 0.780 -2.443 114 . 34397 K4Z H222 H222 H222 H26 . H . . N 0 . . . 0 no no . . . . 34.091 . 29.067 . 31.609 . -9.884 -0.551 -2.819 115 . 34397 K4Z H221 H221 H221 H27 . H . . N 0 . . . 0 no no . . . . 32.399 . 29.380 . 32.123 . -11.178 -0.789 -1.620 116 . 34397 K4Z HN4 HN4 HN4 H28 . H . . N 0 . . . 1 no no . . . . 27.977 . 15.590 . 34.671 . 2.940 6.663 -0.120 117 . 34397 K4Z H23 H23 H23 H29 . H . . N 0 . . . 1 no no . . . . 33.550 . 25.366 . 35.329 . -8.652 1.036 2.103 118 . 34397 K4Z HN9 HN9 HN9 H30 . H . . N 0 . . . 1 no no . . . . 24.999 . 16.653 . 33.794 . 7.902 5.293 -0.774 119 . 34397 K4Z H35 H35 H35 H31 . H . . N 0 . . . 1 no no . . . . 31.414 . 20.023 . 29.043 . -2.375 3.818 3.616 120 . 34397 K4Z HN5 HN5 HN5 H32 . H . . N 0 . . . 1 no no . . . . 27.389 . 20.315 . 32.113 . 12.648 1.931 0.275 121 . 34397 K4Z H331 H331 H331 H33 . H . . N 0 . . . 0 no no . . . . 33.280 . 23.412 . 28.938 . -4.450 1.579 4.659 122 . 34397 K4Z H333 H333 H333 H34 . H . . N 0 . . . 0 no no . . . . 33.650 . 21.748 . 28.373 . -4.571 3.311 5.054 123 . 34397 K4Z H332 H332 H332 H35 . H . . N 0 . . . 0 no no . . . . 32.100 . 22.530 . 27.911 . -5.918 2.490 4.230 124 . 34397 K4Z HN6 HN6 HN6 H36 . H . . N 0 . . . 1 no no . . . . 29.356 . 24.708 . 33.501 . 12.969 -3.938 -0.341 125 . 34397 K4Z HN7 HN7 HN7 H37 . H . . N 0 . . . 1 no no . . . . 31.048 . 27.492 . 37.276 . 17.663 -7.329 0.834 126 . 34397 K4Z H44 H44 H44 H38 . H . . N 0 . . . 1 no no . . . . 28.474 . 13.839 . 31.364 . 1.397 5.983 -3.520 127 . 34397 K4Z H442 H442 H442 H39 . H . . N 0 . . . 0 no no . . . . 29.785 . 14.224 . 29.258 . -1.870 5.464 -3.725 128 . 34397 K4Z H441 H441 H441 H40 . H . . N 0 . . . 0 no no . . . . 29.788 . 15.934 . 28.709 . -0.593 4.410 -4.378 129 . 34397 K4Z H443 H443 H443 H41 . H . . N 0 . . . 0 no no . . . . 31.222 . 15.260 . 29.554 . -1.729 3.783 -3.159 130 . 34397 K4Z H082 H082 H082 H42 . H . . N 0 . . . 0 no no . . . . 36.877 . 26.865 . 43.472 . -17.821 -3.199 2.050 131 . 34397 K4Z H081 H081 H081 H43 . H . . N 0 . . . 0 no no . . . . 36.367 . 28.560 . 43.781 . -18.468 -1.585 1.672 132 . 34397 K4Z H53 H53 H53 H44 . H . . N 0 . . . 1 no no . . . . 25.891 . 18.296 . 32.984 . 9.307 3.696 -0.414 133 . 34397 K4Z H55 H55 H55 H45 . H . . N 0 . . . 1 no no . . . . 27.373 . 18.179 . 28.936 . 13.403 4.487 0.570 134 . 34397 K4Z H551 H551 H551 H46 . H . . N 0 . . . 0 no no . . . . 25.500 . 14.812 . 29.581 . 12.316 7.377 1.503 135 . 34397 K4Z H552 H552 H552 H47 . H . . N 0 . . . 0 no no . . . . 25.491 . 16.040 . 28.271 . 13.348 7.114 0.077 136 . 34397 K4Z H553 H553 H553 H48 . H . . N 0 . . . 0 no no . . . . 27.039 . 15.295 . 28.792 . 11.752 7.879 -0.109 137 . 34397 K4Z H63 H63 H63 H49 . H . . N 0 . . . 1 no no . . . . 28.589 . 22.207 . 32.752 . 13.216 -0.149 0.242 138 . 34397 K4Z H65 H65 H65 H50 . H . . N 0 . . . 1 no no . . . . 29.164 . 25.230 . 29.729 . 10.446 -3.217 -0.896 139 . 34397 K4Z H662 H662 H662 H51 . H . . N 0 . . . 0 no no . . . . 27.833 . 22.082 . 27.901 . 8.204 -0.880 -0.086 140 . 34397 K4Z H663 H663 H663 H52 . H . . N 0 . . . 0 no no . . . . 27.334 . 23.807 . 27.960 . 8.668 0.065 -1.521 141 . 34397 K4Z H661 H661 H661 H53 . H . . N 0 . . . 0 no no . . . . 29.037 . 23.377 . 27.583 . 8.467 -1.699 -1.644 142 . 34397 K4Z H75 H75 H75 H54 . H . . N 0 . . . 1 no no . . . . 30.546 . 30.256 . 34.707 . 18.361 -4.795 1.365 143 . 34397 K4Z H773 H773 H773 H55 . H . . N 0 . . . 0 no no . . . . 29.690 . 30.547 . 32.434 . 17.001 -1.889 2.296 144 . 34397 K4Z H772 H772 H772 H56 . H . . N 0 . . . 0 no no . . . . 30.057 . 29.195 . 31.310 . 18.365 -2.198 1.195 145 . 34397 K4Z H771 H771 H771 H57 . H . . N 0 . . . 0 no no . . . . 28.414 . 29.353 . 32.018 . 16.897 -1.394 0.589 146 . 34397 K4Z H922 H922 H922 H58 . H . . N 0 . . . 0 no no . . . . 27.263 . 13.915 . 36.092 . 4.649 8.304 -0.861 147 . 34397 K4Z H931 H931 H931 H59 . H . . N 0 . . . 0 no no . . . . 25.659 . 15.519 . 35.834 . 5.454 5.937 -0.615 148 . 34397 K4Z H932 H932 H932 H60 . H . . N 0 . . . 0 no no . . . . 24.706 . 14.092 . 36.365 . 6.004 5.984 -2.307 149 . 34397 K4Z H943 H943 H943 H61 . H . . N 0 . . . 0 no no . . . . 23.356 . 14.977 . 34.685 . 6.934 7.853 -0.080 150 . 34397 K4Z H942 H942 H942 H62 . H . . N 0 . . . 0 no no . . . . 24.299 . 13.744 . 33.780 . 7.484 7.901 -1.773 151 . 34397 K4Z H33 H33 H33 H63 . H . . N 0 . . . 1 no no . . . . 31.453 . 21.522 . 33.094 . -4.099 3.063 -0.235 152 . 34397 K4Z H73 H73 H73 H64 . H . . N 0 . . . 1 no no . . . . 30.201 . 25.980 . 35.236 . 14.405 -5.530 -0.115 153 . 34397 K4Z H071 H071 H071 H65 . H . . N 0 . . . 0 no no . . . . 33.926 . 27.558 . 43.495 . -17.704 -1.829 -0.674 154 . 34397 K4Z H072 H072 H072 H66 . H . . N 0 . . . 0 no no . . . . 34.741 . 26.002 . 43.873 . -17.057 -3.443 -0.296 155 . 34397 K4Z H1 H1 H1 H68 . H . . N 0 . . . 1 no no . . . . 25.656 . 11.764 . 34.865 . 6.089 8.890 -2.670 156 . 34397 K4Z H3 H3 H3 H69 . H . . N 0 . . . 1 no no . . . . 25.790 . 12.022 . 36.472 . 5.320 7.841 -3.682 157 . 34397 K4Z H84 H84 H84 H70 . H . . N 0 . . . 1 no no . . . . 32.756 . 30.526 . 41.690 . 15.588 -12.458 -0.478 158 . 34397 K4Z H881 H881 H881 H71 . H . . N 0 . . . 0 no no . . . . 32.594 . 32.458 . 40.067 . 13.243 -10.182 0.047 159 . 34397 K4Z H883 H883 H883 H72 . H . . N 0 . . . 0 no no . . . . 33.034 . 31.974 . 38.394 . 13.828 -9.140 -1.272 160 . 34397 K4Z H882 H882 H882 H73 . H . . N 0 . . . 0 no no . . . . 31.311 . 32.232 . 38.831 . 13.680 -10.896 -1.524 161 . 34397 K4Z H83 H83 H83 H74 . H . . N 0 . . . 1 no no . . . . 32.483 . 27.916 . 41.566 . 17.991 -11.913 0.439 162 . 34397 K4Z H2 H2 H2 H75 . H . . N 0 . . . 1 no no . . . . 27.107 . 11.613 . 35.598 . 4.517 9.151 -3.087 163 . 34397 K4Z HN01 HN01 HN01 H76 . H . . N 0 . . . 0 no no . . . . 37.169 . 27.591 . 50.388 . -22.286 -4.911 -5.471 164 . 34397 K4Z 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 CM6 N61 no N 1 . 34397 K4Z 2 . SING CM3 N31 no N 2 . 34397 K4Z 3 . DOUB O61 C61 no N 3 . 34397 K4Z 4 . SING CM5 N51 no N 4 . 34397 K4Z 5 . SING CM4 N41 no N 5 . 34397 K4Z 6 . SING N61 C65 yes N 6 . 34397 K4Z 7 . SING N61 C62 yes N 7 . 34397 K4Z 8 . DOUB O41 C41 no N 8 . 34397 K4Z 9 . SING C55 N51 yes N 9 . 34397 K4Z 10 . DOUB C55 C54 yes N 10 . 34397 K4Z 11 . SING C35 N31 yes N 11 . 34397 K4Z 12 . DOUB C35 C34 yes N 12 . 34397 K4Z 13 . SING N31 C32 yes N 13 . 34397 K4Z 14 . SING N51 C52 yes N 14 . 34397 K4Z 15 . SING C61 C62 no N 15 . 34397 K4Z 16 . SING C61 N52 no N 16 . 34397 K4Z 17 . DOUB C65 C64 yes N 17 . 34397 K4Z 18 . DOUB C62 C63 yes N 18 . 34397 K4Z 19 . DOUB O31 C31 no N 19 . 34397 K4Z 20 . SING N41 C42 yes N 20 . 34397 K4Z 21 . SING N41 C44 yes N 21 . 34397 K4Z 22 . SING C41 C42 no N 22 . 34397 K4Z 23 . SING C41 N32 no N 23 . 34397 K4Z 24 . SING C54 N52 no N 24 . 34397 K4Z 25 . SING C54 C53 yes N 25 . 34397 K4Z 26 . SING C34 N32 no N 26 . 34397 K4Z 27 . SING C34 C33 yes N 27 . 34397 K4Z 28 . DOUB O71 C71 no N 28 . 34397 K4Z 29 . SING C32 C31 no N 29 . 34397 K4Z 30 . DOUB C32 C33 yes N 30 . 34397 K4Z 31 . DOUB C52 C53 yes N 31 . 34397 K4Z 32 . SING C52 C51 no N 32 . 34397 K4Z 33 . SING C31 N22 no N 33 . 34397 K4Z 34 . DOUB C42 N42 yes N 34 . 34397 K4Z 35 . DOUB O51 C51 no N 35 . 34397 K4Z 36 . SING C64 C63 yes N 36 . 34397 K4Z 37 . SING C64 N62 no N 37 . 34397 K4Z 38 . DOUB C44 C43 yes N 38 . 34397 K4Z 39 . SING C51 N91 no N 39 . 34397 K4Z 40 . SING CM7 N71 no N 40 . 34397 K4Z 41 . SING C71 N62 no N 41 . 34397 K4Z 42 . SING C71 C72 no N 42 . 34397 K4Z 43 . SING C25 N21 yes N 43 . 34397 K4Z 44 . DOUB C25 C24 yes N 44 . 34397 K4Z 45 . SING CM2 N21 no N 45 . 34397 K4Z 46 . SING N42 C43 yes N 46 . 34397 K4Z 47 . SING C43 N43 no N 47 . 34397 K4Z 48 . SING N22 C24 no N 48 . 34397 K4Z 49 . SING N21 C22 yes N 49 . 34397 K4Z 50 . DOUB O91 C91 no N 50 . 34397 K4Z 51 . SING C24 C23 yes N 51 . 34397 K4Z 52 . SING N71 C72 yes N 52 . 34397 K4Z 53 . SING N71 C75 yes N 53 . 34397 K4Z 54 . SING N91 C94 no N 54 . 34397 K4Z 55 . DOUB C72 C73 yes N 55 . 34397 K4Z 56 . SING N43 C91 no N 56 . 34397 K4Z 57 . SING C91 C92 no N 57 . 34397 K4Z 58 . SING C94 C93 no N 58 . 34397 K4Z 59 . DOUB C22 C23 yes N 59 . 34397 K4Z 60 . SING C22 C21 no N 60 . 34397 K4Z 61 . DOUB C75 C74 yes N 61 . 34397 K4Z 62 . SING C73 C74 yes N 62 . 34397 K4Z 63 . DOUB O21 C21 no N 63 . 34397 K4Z 64 . SING C92 C93 no N 64 . 34397 K4Z 65 . SING C92 N1 no N 65 . 34397 K4Z 66 . SING C21 N12 no N 66 . 34397 K4Z 67 . SING C74 N72 no N 67 . 34397 K4Z 68 . SING N12 C14 no N 68 . 34397 K4Z 69 . SING N72 C81 no N 69 . 34397 K4Z 70 . DOUB O81 C81 no N 70 . 34397 K4Z 71 . SING C81 C82 no N 71 . 34397 K4Z 72 . DOUB C14 C15 yes N 72 . 34397 K4Z 73 . SING C14 C13 yes N 73 . 34397 K4Z 74 . SING C15 N11 yes N 74 . 34397 K4Z 75 . DOUB C82 N82 yes N 75 . 34397 K4Z 76 . SING C82 N81 yes N 76 . 34397 K4Z 77 . DOUB C13 C12 yes N 77 . 34397 K4Z 78 . SING N11 CM1 no N 78 . 34397 K4Z 79 . SING N11 C12 yes N 79 . 34397 K4Z 80 . SING C88 N81 no N 80 . 34397 K4Z 81 . SING N82 C84 yes N 81 . 34397 K4Z 82 . SING N81 C83 yes N 82 . 34397 K4Z 83 . SING C12 C11 no N 83 . 34397 K4Z 84 . DOUB C84 C83 yes N 84 . 34397 K4Z 85 . SING C11 N03 no N 85 . 34397 K4Z 86 . DOUB C11 O11 no N 86 . 34397 K4Z 87 . SING N03 C08 no N 87 . 34397 K4Z 88 . SING C08 C07 no N 88 . 34397 K4Z 89 . SING C07 C06 no N 89 . 34397 K4Z 90 . DOUB C06 O01 no N 90 . 34397 K4Z 91 . SING C06 N02 no N 91 . 34397 K4Z 92 . SING N02 C05 no N 92 . 34397 K4Z 93 . SING C05 C04 no N 93 . 34397 K4Z 94 . SING C04 C03 no N 94 . 34397 K4Z 95 . SING C03 N01 no N 95 . 34397 K4Z 96 . SING C02 N01 no N 96 . 34397 K4Z 97 . SING N01 C01 no N 97 . 34397 K4Z 98 . SING C03 H032 no N 98 . 34397 K4Z 99 . SING C03 H031 no N 99 . 34397 K4Z 100 . SING C04 H041 no N 100 . 34397 K4Z 101 . SING C04 H042 no N 101 . 34397 K4Z 102 . SING C05 H051 no N 102 . 34397 K4Z 103 . SING C05 H052 no N 103 . 34397 K4Z 104 . SING N02 HN02 no N 104 . 34397 K4Z 105 . SING C01 H006 no N 105 . 34397 K4Z 106 . SING C01 H004 no N 106 . 34397 K4Z 107 . SING C01 H005 no N 107 . 34397 K4Z 108 . SING C02 H002 no N 108 . 34397 K4Z 109 . SING C02 H003 no N 109 . 34397 K4Z 110 . SING C02 H001 no N 110 . 34397 K4Z 111 . SING N03 HN03 no N 111 . 34397 K4Z 112 . SING C13 H13 no N 112 . 34397 K4Z 113 . SING N12 HN1 no N 113 . 34397 K4Z 114 . SING C15 H15 no N 114 . 34397 K4Z 115 . SING CM1 H113 no N 115 . 34397 K4Z 116 . SING CM1 H112 no N 116 . 34397 K4Z 117 . SING CM1 H111 no N 117 . 34397 K4Z 118 . SING N22 HN2 no N 118 . 34397 K4Z 119 . SING N32 HN3 no N 119 . 34397 K4Z 120 . SING C25 H25 no N 120 . 34397 K4Z 121 . SING CM2 H223 no N 121 . 34397 K4Z 122 . SING CM2 H222 no N 122 . 34397 K4Z 123 . SING CM2 H221 no N 123 . 34397 K4Z 124 . SING N43 HN4 no N 124 . 34397 K4Z 125 . SING C23 H23 no N 125 . 34397 K4Z 126 . SING N91 HN9 no N 126 . 34397 K4Z 127 . SING C35 H35 no N 127 . 34397 K4Z 128 . SING N52 HN5 no N 128 . 34397 K4Z 129 . SING CM3 H331 no N 129 . 34397 K4Z 130 . SING CM3 H333 no N 130 . 34397 K4Z 131 . SING CM3 H332 no N 131 . 34397 K4Z 132 . SING N62 HN6 no N 132 . 34397 K4Z 133 . SING N72 HN7 no N 133 . 34397 K4Z 134 . SING C44 H44 no N 134 . 34397 K4Z 135 . SING CM4 H442 no N 135 . 34397 K4Z 136 . SING CM4 H441 no N 136 . 34397 K4Z 137 . SING CM4 H443 no N 137 . 34397 K4Z 138 . SING C08 H082 no N 138 . 34397 K4Z 139 . SING C08 H081 no N 139 . 34397 K4Z 140 . SING C53 H53 no N 140 . 34397 K4Z 141 . SING C55 H55 no N 141 . 34397 K4Z 142 . SING CM5 H551 no N 142 . 34397 K4Z 143 . SING CM5 H552 no N 143 . 34397 K4Z 144 . SING CM5 H553 no N 144 . 34397 K4Z 145 . SING C63 H63 no N 145 . 34397 K4Z 146 . SING C65 H65 no N 146 . 34397 K4Z 147 . SING CM6 H662 no N 147 . 34397 K4Z 148 . SING CM6 H663 no N 148 . 34397 K4Z 149 . SING CM6 H661 no N 149 . 34397 K4Z 150 . SING C75 H75 no N 150 . 34397 K4Z 151 . SING CM7 H773 no N 151 . 34397 K4Z 152 . SING CM7 H772 no N 152 . 34397 K4Z 153 . SING CM7 H771 no N 153 . 34397 K4Z 154 . SING C92 H922 no N 154 . 34397 K4Z 155 . SING C93 H931 no N 155 . 34397 K4Z 156 . SING C93 H932 no N 156 . 34397 K4Z 157 . SING C94 H943 no N 157 . 34397 K4Z 158 . SING C94 H942 no N 158 . 34397 K4Z 159 . SING C33 H33 no N 159 . 34397 K4Z 160 . SING C73 H73 no N 160 . 34397 K4Z 161 . SING C07 H071 no N 161 . 34397 K4Z 162 . SING C07 H072 no N 162 . 34397 K4Z 163 . SING N1 H3 no N 163 . 34397 K4Z 164 . SING N1 H1 no N 164 . 34397 K4Z 165 . SING C83 H84 no N 165 . 34397 K4Z 166 . SING C88 H881 no N 166 . 34397 K4Z 167 . SING C88 H883 no N 167 . 34397 K4Z 168 . SING C88 H882 no N 168 . 34397 K4Z 169 . SING C84 H83 no N 169 . 34397 K4Z 170 . SING N1 H2 no N 170 . 34397 K4Z 171 . SING N01 HN01 no N 171 . 34397 K4Z stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34397 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "1.3 mM DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-3'), 1.3 mM Polyamide, 100 mM sodium phosphate, 90% H2O/10% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 "DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1.3 . . mM . . . . 34397 1 2 Polyamide 'natural abundance' 1 $assembly 2 $entity_K4Z . . 1.3 . . mM . . . . 34397 1 3 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 34397 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34397 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "1.3 mM DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-3'), 1.3 mM Polyamide, 100 mM sodium phosphate, 100% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 "DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1.3 . . mM . . . . 34397 2 2 Polyamide 'natural abundance' 1 $assembly 2 $entity_K4Z . . 1.3 . . mM . . . . 34397 2 3 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 34397 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34397 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 34397 1 pH 7.45 . pH 34397 1 pressure 1 . atm 34397 1 temperature 298 . K 34397 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34397 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34397 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34397 1 . 'structure calculation' 34397 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34397 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34397 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34397 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34397 _Software.ID 3 _Software.Type . _Software.Name MARDIGRAS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'N. Ulyanov' . . 34397 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34397 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34397 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34397 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34397 4 stop_ 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 34397 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34397 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Avance . 600 . . . 34397 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 34397 _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 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34397 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34397 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34397 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34397 1 5 '2D 1H-31P COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34397 1 6 '1D 31P' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34397 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34397 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34397 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 34397 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34397 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 34397 1 2 '2D 1H-1H TOCSY' . . . 34397 1 3 '2D DQF-COSY' . . . 34397 1 4 '2D 1H-1H NOESY' . . . 34397 1 5 '2D 1H-31P COSY' . . . 34397 1 6 '1D 31P' . . . 34397 1 7 '2D 1H-1H NOESY' . . . 34397 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 34397 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.Ambiguity_set_ID _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 DCZ H1' H 1 5.760 0.003 . . . . . . A 1 DCZ H1' . 34397 1 2 . 1 1 1 1 DCZ H2'1 H 1 1.850 0.003 . . . . . . A 1 DCZ H2'1 . 34397 1 3 . 1 1 1 1 DCZ H2'2 H 1 2.365 0.003 . . . . . . A 1 DCZ H2'2 . 34397 1 4 . 1 1 1 1 DCZ H3' H 1 4.707 0.003 . . . . . . A 1 DCZ H3' . 34397 1 5 . 1 1 1 1 DCZ H4' H 1 4.060 0.003 . . . . . . A 1 DCZ H4' . 34397 1 6 . 1 1 1 1 DCZ H5 H 1 5.876 0.000 . . . . . . A 1 DCZ H5 . 34397 1 7 . 1 1 1 1 DCZ H5'1 H 1 3.697 0.000 . . . . . . A 1 DCZ H5'1 . 34397 1 8 . 1 1 1 1 DCZ H6 H 1 7.583 0.001 . . . . . . A 1 DCZ H6 . 34397 1 9 . 1 1 2 2 DG H1 H 1 12.880 0.005 . . . . . . A 2 DG H1 . 34397 1 10 . 1 1 2 2 DG H1' H 1 5.433 0.002 . . . . . . A 2 DG H1' . 34397 1 11 . 1 1 2 2 DG H2' H 1 2.766 0.000 . . . . . . A 2 DG H2' . 34397 1 12 . 1 1 2 2 DG H2'' H 1 2.857 0.001 . . . . . . A 2 DG H2'' . 34397 1 13 . 1 1 2 2 DG H3' H 1 5.032 0.002 . . . . . . A 2 DG H3' . 34397 1 14 . 1 1 2 2 DG H4' H 1 4.319 0.004 . . . . . . A 2 DG H4' . 34397 1 15 . 1 1 2 2 DG H5' H 1 3.976 0.000 . . . . . . A 2 DG H5' . 34397 1 16 . 1 1 2 2 DG H5'' H 1 4.096 0.000 . . . . . . A 2 DG H5'' . 34397 1 17 . 1 1 2 2 DG H8 H 1 8.018 0.001 . . . . . . A 2 DG H8 . 34397 1 18 . 1 1 3 3 DA H1' H 1 6.351 0.002 . . . . . . A 3 DA H1' . 34397 1 19 . 1 1 3 3 DA H2 H 1 7.961 0.002 . . . . . . A 3 DA H2 . 34397 1 20 . 1 1 3 3 DA H2' H 1 2.827 0.003 . . . . . . A 3 DA H2' . 34397 1 21 . 1 1 3 3 DA H2'' H 1 3.009 0.001 . . . . . . A 3 DA H2'' . 34397 1 22 . 1 1 3 3 DA H3' H 1 5.132 0.002 . . . . . . A 3 DA H3' . 34397 1 23 . 1 1 3 3 DA H4' H 1 4.517 0.003 . . . . . . A 3 DA H4' . 34397 1 24 . 1 1 3 3 DA H5' H 1 4.210 0.004 . . . . . . A 3 DA H5' . 34397 1 25 . 1 1 3 3 DA H5'' H 1 4.261 0.000 . . . . . . A 3 DA H5'' . 34397 1 26 . 1 1 3 3 DA H8 H 1 8.437 0.001 . . . . . . A 3 DA H8 . 34397 1 27 . 1 1 4 4 DT H1' H 1 5.713 0.003 . . . . . . A 4 DT H1' . 34397 1 28 . 1 1 4 4 DT H2' H 1 2.499 0.003 . . . . . . A 4 DT H2' . 34397 1 29 . 1 1 4 4 DT H2'' H 1 2.582 0.002 . . . . . . A 4 DT H2'' . 34397 1 30 . 1 1 4 4 DT H3 H 1 13.728 0.002 . . . . . . A 4 DT H3 . 34397 1 31 . 1 1 4 4 DT H3' H 1 5.033 0.002 . . . . . . A 4 DT H3' . 34397 1 32 . 1 1 4 4 DT H4' H 1 4.258 0.003 . . . . . . A 4 DT H4' . 34397 1 33 . 1 1 4 4 DT H6 H 1 7.418 0.003 . . . . . . A 4 DT H6 . 34397 1 34 . 1 1 4 4 DT H71 H 1 1.549 0.002 . . . . . . A 4 DT H71 . 34397 1 35 . 1 1 4 4 DT H72 H 1 1.549 0.002 . . . . . . A 4 DT H72 . 34397 1 36 . 1 1 4 4 DT H73 H 1 1.549 0.002 . . . . . . A 4 DT H73 . 34397 1 37 . 1 1 5 5 DG H1 H 1 12.287 0.002 . . . . . . A 5 DG H1 . 34397 1 38 . 1 1 5 5 DG H1' H 1 5.974 0.002 . . . . . . A 5 DG H1' . 34397 1 39 . 1 1 5 5 DG H2' H 1 2.584 0.004 . . . . . . A 5 DG H2' . 34397 1 40 . 1 1 5 5 DG H2'' H 1 2.619 0.000 . . . . . . A 5 DG H2'' . 34397 1 41 . 1 1 5 5 DG H3' H 1 5.015 0.003 . . . . . . A 5 DG H3' . 34397 1 42 . 1 1 5 5 DG H4' H 1 4.209 0.001 . . . . . . A 5 DG H4' . 34397 1 43 . 1 1 5 5 DG H5' H 1 3.616 0.000 . . . . . . A 5 DG H5' . 34397 1 44 . 1 1 5 5 DG H5'' H 1 3.748 0.002 . . . . . . A 5 DG H5'' . 34397 1 45 . 1 1 5 5 DG H8 H 1 7.961 0.001 . . . . . . A 5 DG H8 . 34397 1 46 . 1 1 5 5 DG H21 H 1 8.086 0.000 . . . . . . A 5 DG H21 . 34397 1 47 . 1 1 5 5 DG H22 H 1 7.842 0.000 . . . . . . A 5 DG H22 . 34397 1 48 . 1 1 6 6 DT H1' H 1 4.979 0.004 . . . . . . A 6 DT H1' . 34397 1 49 . 1 1 6 6 DT H2' H 1 1.690 0.001 . . . . . . A 6 DT H2' . 34397 1 50 . 1 1 6 6 DT H3 H 1 12.562 0.003 . . . . . . A 6 DT H3 . 34397 1 51 . 1 1 6 6 DT H3' H 1 4.557 0.002 . . . . . . A 6 DT H3' . 34397 1 52 . 1 1 6 6 DT H4' H 1 2.143 0.005 . . . . . . A 6 DT H4' . 34397 1 53 . 1 1 6 6 DT H5' H 1 3.387 0.002 . . . . . . A 6 DT H5' . 34397 1 54 . 1 1 6 6 DT H6 H 1 6.965 0.002 . . . . . . A 6 DT H6 . 34397 1 55 . 1 1 6 6 DT H71 H 1 1.311 0.002 . . . . . . A 6 DT H71 . 34397 1 56 . 1 1 6 6 DT H72 H 1 1.311 0.002 . . . . . . A 6 DT H72 . 34397 1 57 . 1 1 6 6 DT H73 H 1 1.311 0.002 . . . . . . A 6 DT H73 . 34397 1 58 . 1 1 7 7 DA H1' H 1 5.527 0.003 . . . . . . A 7 DA H1' . 34397 1 59 . 1 1 7 7 DA H2 H 1 8.042 0.003 . . . . . . A 7 DA H2 . 34397 1 60 . 1 1 7 7 DA H2' H 1 2.185 0.002 . . . . . . A 7 DA H2' . 34397 1 61 . 1 1 7 7 DA H2'' H 1 2.672 0.006 . . . . . . A 7 DA H2'' . 34397 1 62 . 1 1 7 7 DA H3' H 1 4.663 0.004 . . . . . . A 7 DA H3' . 34397 1 63 . 1 1 7 7 DA H4' H 1 2.490 0.000 . . . . . . A 7 DA H4' . 34397 1 64 . 1 1 7 7 DA H5' H 1 3.389 0.000 . . . . . . A 7 DA H5' . 34397 1 65 . 1 1 7 7 DA H8 H 1 8.116 0.002 . . . . . . A 7 DA H8 . 34397 1 66 . 1 1 8 8 DC H1' H 1 5.261 0.004 . . . . . . A 8 DC H1' . 34397 1 67 . 1 1 8 8 DC H2' H 1 2.162 0.301 . . . . . . A 8 DC H2' . 34397 1 68 . 1 1 8 8 DC H2'' H 1 2.185 0.001 . . . . . . A 8 DC H2'' . 34397 1 69 . 1 1 8 8 DC H3' H 1 4.518 0.003 . . . . . . A 8 DC H3' . 34397 1 70 . 1 1 8 8 DC H4' H 1 1.945 0.005 . . . . . . A 8 DC H4' . 34397 1 71 . 1 1 8 8 DC H5 H 1 5.245 0.003 . . . . . . A 8 DC H5 . 34397 1 72 . 1 1 8 8 DC H6 H 1 6.830 0.001 . . . . . . A 8 DC H6 . 34397 1 73 . 1 1 8 8 DC H41 H 1 6.348 0.002 . . . . . . A 8 DC H41 . 34397 1 74 . 1 1 8 8 DC H42 H 1 8.702 0.001 . . . . . . A 8 DC H42 . 34397 1 75 . 1 1 9 9 DA H1' H 1 5.522 0.002 . . . . . . A 9 DA H1' . 34397 1 76 . 1 1 9 9 DA H2 H 1 7.743 0.001 . . . . . . A 9 DA H2 . 34397 1 77 . 1 1 9 9 DA H2'' H 1 2.577 0.000 . . . . . . A 9 DA H2'' . 34397 1 78 . 1 1 9 9 DA H3' H 1 4.646 0.003 . . . . . . A 9 DA H3' . 34397 1 79 . 1 1 9 9 DA H4' H 1 2.552 0.005 . . . . . . A 9 DA H4' . 34397 1 80 . 1 1 9 9 DA H5' H 1 3.425 0.000 . . . . . . A 9 DA H5' . 34397 1 81 . 1 1 9 9 DA H5'' H 1 3.582 0.005 . . . . . . A 9 DA H5'' . 34397 1 82 . 1 1 9 9 DA H8 H 1 8.317 0.001 . . . . . . A 9 DA H8 . 34397 1 83 . 1 1 10 10 DT H1' H 1 5.702 0.004 . . . . . . A 10 DT H1' . 34397 1 84 . 1 1 10 10 DT H2' H 1 1.886 0.001 . . . . . . A 10 DT H2' . 34397 1 85 . 1 1 10 10 DT H2'' H 1 2.244 0.001 . . . . . . A 10 DT H2'' . 34397 1 86 . 1 1 10 10 DT H3 H 1 13.600 0.001 . . . . . . A 10 DT H3 . 34397 1 87 . 1 1 10 10 DT H3' H 1 4.776 0.002 . . . . . . A 10 DT H3' . 34397 1 88 . 1 1 10 10 DT H4' H 1 3.916 0.001 . . . . . . A 10 DT H4' . 34397 1 89 . 1 1 10 10 DT H6 H 1 6.999 0.003 . . . . . . A 10 DT H6 . 34397 1 90 . 1 1 10 10 DT H71 H 1 1.412 0.002 . . . . . . A 10 DT H71 . 34397 1 91 . 1 1 10 10 DT H72 H 1 1.412 0.002 . . . . . . A 10 DT H72 . 34397 1 92 . 1 1 10 10 DT H73 H 1 1.412 0.002 . . . . . . A 10 DT H73 . 34397 1 93 . 1 1 11 11 DC H1' H 1 5.686 0.001 . . . . . . A 11 DC H1' . 34397 1 94 . 1 1 11 11 DC H2' H 1 2.011 0.001 . . . . . . A 11 DC H2' . 34397 1 95 . 1 1 11 11 DC H2'' H 1 2.351 0.002 . . . . . . A 11 DC H2'' . 34397 1 96 . 1 1 11 11 DC H3' H 1 4.819 0.001 . . . . . . A 11 DC H3' . 34397 1 97 . 1 1 11 11 DC H4' H 1 4.120 0.002 . . . . . . A 11 DC H4' . 34397 1 98 . 1 1 11 11 DC H5 H 1 5.627 0.002 . . . . . . A 11 DC H5 . 34397 1 99 . 1 1 11 11 DC H6 H 1 7.436 0.001 . . . . . . A 11 DC H6 . 34397 1 100 . 1 1 11 11 DC H41 H 1 6.933 0.002 . . . . . . A 11 DC H41 . 34397 1 101 . 1 1 11 11 DC H42 H 1 8.559 0.001 . . . . . . A 11 DC H42 . 34397 1 102 . 1 1 12 12 DG H1' H 1 6.142 0.002 . . . . . . A 12 DG H1' . 34397 1 103 . 1 1 12 12 DG H2' H 1 2.354 0.001 . . . . . . A 12 DG H2' . 34397 1 104 . 1 1 12 12 DG H2'' H 1 2.589 0.001 . . . . . . A 12 DG H2'' . 34397 1 105 . 1 1 12 12 DG H3' H 1 4.673 0.003 . . . . . . A 12 DG H3' . 34397 1 106 . 1 1 12 12 DG H4' H 1 4.177 0.002 . . . . . . A 12 DG H4' . 34397 1 107 . 1 1 12 12 DG H8 H 1 7.925 0.001 . . . . . . A 12 DG H8 . 34397 1 108 . 2 1 1 1 DCZ H1' H 1 5.733 0.003 . . . . . . B 13 DCZ H1' . 34397 1 109 . 2 1 1 1 DCZ H2'1 H 1 1.938 0.004 . . . . . . B 13 DCZ H2'1 . 34397 1 110 . 2 1 1 1 DCZ H2'2 H 1 2.412 0.002 . . . . . . B 13 DCZ H2'2 . 34397 1 111 . 2 1 1 1 DCZ H3' H 1 4.714 0.002 . . . . . . B 13 DCZ H3' . 34397 1 112 . 2 1 1 1 DCZ H4' H 1 4.060 0.002 . . . . . . B 13 DCZ H4' . 34397 1 113 . 2 1 1 1 DCZ H5 H 1 5.895 0.001 . . . . . . B 13 DCZ H5 . 34397 1 114 . 2 1 1 1 DCZ H5'1 H 1 3.699 0.000 . . . . . . B 13 DCZ H5'1 . 34397 1 115 . 2 1 1 1 DCZ H5'2 H 1 3.723 0.001 . . . . . . B 13 DCZ H5'2 . 34397 1 116 . 2 1 1 1 DCZ H6 H 1 7.630 0.002 . . . . . . B 13 DCZ H6 . 34397 1 117 . 2 1 2 2 DG H1 H 1 12.808 0.000 . . . . . . B 14 DG H1 . 34397 1 118 . 2 1 2 2 DG H1' H 1 5.618 0.001 . . . . . . B 14 DG H1' . 34397 1 119 . 2 1 2 2 DG H2' H 1 2.762 0.002 . . . . . . B 14 DG H2' . 34397 1 120 . 2 1 2 2 DG H2'' H 1 2.878 0.002 . . . . . . B 14 DG H2'' . 34397 1 121 . 2 1 2 2 DG H3' H 1 5.036 0.002 . . . . . . B 14 DG H3' . 34397 1 122 . 2 1 2 2 DG H4' H 1 4.352 0.002 . . . . . . B 14 DG H4' . 34397 1 123 . 2 1 2 2 DG H5' H 1 3.994 0.000 . . . . . . B 14 DG H5' . 34397 1 124 . 2 1 2 2 DG H5'' H 1 4.109 0.000 . . . . . . B 14 DG H5'' . 34397 1 125 . 2 1 2 2 DG H8 H 1 7.999 0.001 . . . . . . B 14 DG H8 . 34397 1 126 . 2 1 3 3 DA H1' H 1 6.322 0.003 . . . . . . B 15 DA H1' . 34397 1 127 . 2 1 3 3 DA H2 H 1 7.888 0.001 . . . . . . B 15 DA H2 . 34397 1 128 . 2 1 3 3 DA H2' H 1 2.704 0.003 . . . . . . B 15 DA H2' . 34397 1 129 . 2 1 3 3 DA H2'' H 1 2.972 0.004 . . . . . . B 15 DA H2'' . 34397 1 130 . 2 1 3 3 DA H3' H 1 5.101 0.002 . . . . . . B 15 DA H3' . 34397 1 131 . 2 1 3 3 DA H4' H 1 4.504 0.001 . . . . . . B 15 DA H4' . 34397 1 132 . 2 1 3 3 DA H5' H 1 4.222 0.000 . . . . . . B 15 DA H5' . 34397 1 133 . 2 1 3 3 DA H5'' H 1 4.262 0.003 . . . . . . B 15 DA H5'' . 34397 1 134 . 2 1 3 3 DA H8 H 1 8.332 0.001 . . . . . . B 15 DA H8 . 34397 1 135 . 2 1 4 4 DT H1' H 1 5.570 0.002 . . . . . . B 16 DT H1' . 34397 1 136 . 2 1 4 4 DT H2' H 1 2.283 0.003 . . . . . . B 16 DT H2' . 34397 1 137 . 2 1 4 4 DT H2'' H 1 2.425 0.002 . . . . . . B 16 DT H2'' . 34397 1 138 . 2 1 4 4 DT H3 H 1 13.493 0.002 . . . . . . B 16 DT H3 . 34397 1 139 . 2 1 4 4 DT H3' H 1 4.926 0.003 . . . . . . B 16 DT H3' . 34397 1 140 . 2 1 4 4 DT H4' H 1 4.125 0.002 . . . . . . B 16 DT H4' . 34397 1 141 . 2 1 4 4 DT H5' H 1 4.172 0.000 . . . . . . B 16 DT H5' . 34397 1 142 . 2 1 4 4 DT H5'' H 1 4.225 0.000 . . . . . . B 16 DT H5'' . 34397 1 143 . 2 1 4 4 DT H6 H 1 7.303 0.002 . . . . . . B 16 DT H6 . 34397 1 144 . 2 1 4 4 DT H71 H 1 1.520 0.002 . . . . . . B 16 DT H71 . 34397 1 145 . 2 1 4 4 DT H72 H 1 1.520 0.002 . . . . . . B 16 DT H72 . 34397 1 146 . 2 1 4 4 DT H73 H 1 1.520 0.002 . . . . . . B 16 DT H73 . 34397 1 147 . 2 1 5 5 DG H1 H 1 12.804 0.002 . . . . . . B 17 DG H1 . 34397 1 148 . 2 1 5 5 DG H1' H 1 5.869 0.001 . . . . . . B 17 DG H1' . 34397 1 149 . 2 1 5 5 DG H2' H 1 2.763 0.005 . . . . . . B 17 DG H2' . 34397 1 150 . 2 1 5 5 DG H2'' H 1 2.885 0.000 . . . . . . B 17 DG H2'' . 34397 1 151 . 2 1 5 5 DG H3' H 1 5.043 0.002 . . . . . . B 17 DG H3' . 34397 1 152 . 2 1 5 5 DG H4' H 1 4.433 0.002 . . . . . . B 17 DG H4' . 34397 1 153 . 2 1 5 5 DG H5' H 1 4.038 0.000 . . . . . . B 17 DG H5' . 34397 1 154 . 2 1 5 5 DG H5'' H 1 4.104 0.000 . . . . . . B 17 DG H5'' . 34397 1 155 . 2 1 5 5 DG H8 H 1 8.078 0.001 . . . . . . B 17 DG H8 . 34397 1 156 . 2 1 5 5 DG H21 H 1 8.398 0.000 . . . . . . B 17 DG H21 . 34397 1 157 . 2 1 5 5 DG H22 H 1 7.578 0.000 . . . . . . B 17 DG H22 . 34397 1 158 . 2 1 6 6 DT H1' H 1 5.251 0.002 . . . . . . B 18 DT H1' . 34397 1 159 . 2 1 6 6 DT H2' H 1 1.715 0.001 . . . . . . B 18 DT H2' . 34397 1 160 . 2 1 6 6 DT H2'' H 1 2.245 0.004 . . . . . . B 18 DT H2'' . 34397 1 161 . 2 1 6 6 DT H3 H 1 12.856 0.002 . . . . . . B 18 DT H3 . 34397 1 162 . 2 1 6 6 DT H3' H 1 4.629 0.004 . . . . . . B 18 DT H3' . 34397 1 163 . 2 1 6 6 DT H4' H 1 2.076 0.002 . . . . . . B 18 DT H4' . 34397 1 164 . 2 1 6 6 DT H5' H 1 3.408 0.001 . . . . . . B 18 DT H5' . 34397 1 165 . 2 1 6 6 DT H6 H 1 6.982 0.002 . . . . . . B 18 DT H6 . 34397 1 166 . 2 1 6 6 DT H71 H 1 1.477 0.002 . . . . . . B 18 DT H71 . 34397 1 167 . 2 1 6 6 DT H72 H 1 1.477 0.002 . . . . . . B 18 DT H72 . 34397 1 168 . 2 1 6 6 DT H73 H 1 1.477 0.002 . . . . . . B 18 DT H73 . 34397 1 169 . 2 1 7 7 DA H1' H 1 5.529 0.003 . . . . . . B 19 DA H1' . 34397 1 170 . 2 1 7 7 DA H2 H 1 8.025 0.001 . . . . . . B 19 DA H2 . 34397 1 171 . 2 1 7 7 DA H2'' H 1 2.699 0.004 . . . . . . B 19 DA H2'' . 34397 1 172 . 2 1 7 7 DA H3' H 1 4.662 0.003 . . . . . . B 19 DA H3' . 34397 1 173 . 2 1 7 7 DA H4' H 1 2.488 0.000 . . . . . . B 19 DA H4' . 34397 1 174 . 2 1 7 7 DA H5' H 1 3.406 0.000 . . . . . . B 19 DA H5' . 34397 1 175 . 2 1 7 7 DA H8 H 1 8.157 0.001 . . . . . . B 19 DA H8 . 34397 1 176 . 2 1 8 8 DC H1' H 1 5.318 0.003 . . . . . . B 20 DC H1' . 34397 1 177 . 2 1 8 8 DC H2'' H 1 2.284 0.004 . . . . . . B 20 DC H2'' . 34397 1 178 . 2 1 8 8 DC H3' H 1 4.535 0.003 . . . . . . B 20 DC H3' . 34397 1 179 . 2 1 8 8 DC H4' H 1 2.178 0.002 . . . . . . B 20 DC H4' . 34397 1 180 . 2 1 8 8 DC H5 H 1 5.279 0.003 . . . . . . B 20 DC H5 . 34397 1 181 . 2 1 8 8 DC H6 H 1 6.868 0.002 . . . . . . B 20 DC H6 . 34397 1 182 . 2 1 8 8 DC H41 H 1 6.458 0.002 . . . . . . B 20 DC H41 . 34397 1 183 . 2 1 8 8 DC H42 H 1 8.727 0.001 . . . . . . B 20 DC H42 . 34397 1 184 . 2 1 9 9 DA H1' H 1 5.494 0.002 . . . . . . B 21 DA H1' . 34397 1 185 . 2 1 9 9 DA H2 H 1 7.711 0.001 . . . . . . B 21 DA H2 . 34397 1 186 . 2 1 9 9 DA H2' H 1 2.173 0.000 . . . . . . B 21 DA H2' . 34397 1 187 . 2 1 9 9 DA H2'' H 1 2.482 0.003 . . . . . . B 21 DA H2'' . 34397 1 188 . 2 1 9 9 DA H3' H 1 4.635 0.003 . . . . . . B 21 DA H3' . 34397 1 189 . 2 1 9 9 DA H4' H 1 2.836 0.001 . . . . . . B 21 DA H4' . 34397 1 190 . 2 1 9 9 DA H5' H 1 3.448 0.004 . . . . . . B 21 DA H5' . 34397 1 191 . 2 1 9 9 DA H8 H 1 8.284 0.001 . . . . . . B 21 DA H8 . 34397 1 192 . 2 1 10 10 DT H1' H 1 5.728 0.004 . . . . . . B 22 DT H1' . 34397 1 193 . 2 1 10 10 DT H2' H 1 1.826 0.001 . . . . . . B 22 DT H2' . 34397 1 194 . 2 1 10 10 DT H2'' H 1 2.095 0.002 . . . . . . B 22 DT H2'' . 34397 1 195 . 2 1 10 10 DT H3 H 1 13.806 0.003 . . . . . . B 22 DT H3 . 34397 1 196 . 2 1 10 10 DT H4' H 1 3.756 0.003 . . . . . . B 22 DT H4' . 34397 1 197 . 2 1 10 10 DT H6 H 1 6.951 0.002 . . . . . . B 22 DT H6 . 34397 1 198 . 2 1 10 10 DT H71 H 1 1.365 0.002 . . . . . . B 22 DT H71 . 34397 1 199 . 2 1 10 10 DT H72 H 1 1.365 0.002 . . . . . . B 22 DT H72 . 34397 1 200 . 2 1 10 10 DT H73 H 1 1.365 0.002 . . . . . . B 22 DT H73 . 34397 1 201 . 2 1 11 11 DC H1' H 1 5.490 0.002 . . . . . . B 23 DC H1' . 34397 1 202 . 2 1 11 11 DC H2' H 1 2.095 0.002 . . . . . . B 23 DC H2' . 34397 1 203 . 2 1 11 11 DC H2'' H 1 2.308 0.001 . . . . . . B 23 DC H2'' . 34397 1 204 . 2 1 11 11 DC H4' H 1 4.111 0.001 . . . . . . B 23 DC H4' . 34397 1 205 . 2 1 11 11 DC H5 H 1 5.655 0.001 . . . . . . B 23 DC H5 . 34397 1 206 . 2 1 11 11 DC H6 H 1 7.458 0.002 . . . . . . B 23 DC H6 . 34397 1 207 . 2 1 11 11 DC H41 H 1 6.951 0.003 . . . . . . B 23 DC H41 . 34397 1 208 . 2 1 11 11 DC H42 H 1 8.629 0.001 . . . . . . B 23 DC H42 . 34397 1 209 . 2 1 12 12 DG H1' H 1 6.164 0.001 . . . . . . B 24 DG H1' . 34397 1 210 . 2 1 12 12 DG H2' H 1 2.385 0.004 . . . . . . B 24 DG H2' . 34397 1 211 . 2 1 12 12 DG H2'' H 1 2.608 0.003 . . . . . . B 24 DG H2'' . 34397 1 212 . 2 1 12 12 DG H3' H 1 4.676 0.004 . . . . . . B 24 DG H3' . 34397 1 213 . 2 1 12 12 DG H4' H 1 4.159 0.003 . . . . . . B 24 DG H4' . 34397 1 214 . 2 1 12 12 DG H8 H 1 7.934 0.001 . . . . . . B 24 DG H8 . 34397 1 215 . 3 2 1 1 K4Z H111 H 1 3.600 0.003 . . . . . . C 101 K4Z CM1 . 34397 1 216 . 3 2 1 1 K4Z H112 H 1 3.600 0.003 . . . . . . C 101 K4Z CM1 . 34397 1 217 . 3 2 1 1 K4Z H113 H 1 3.600 0.003 . . . . . . C 101 K4Z CM1 . 34397 1 218 . 3 2 1 1 K4Z H221 H 1 3.685 0.003 . . . . . . C 101 K4Z CM2 . 34397 1 219 . 3 2 1 1 K4Z H222 H 1 3.685 0.003 . . . . . . C 101 K4Z CM2 . 34397 1 220 . 3 2 1 1 K4Z H223 H 1 3.685 0.003 . . . . . . C 101 K4Z CM2 . 34397 1 221 . 3 2 1 1 K4Z H331 H 1 3.831 0.001 . . . . . . C 101 K4Z CM3 . 34397 1 222 . 3 2 1 1 K4Z H332 H 1 3.831 0.001 . . . . . . C 101 K4Z CM3 . 34397 1 223 . 3 2 1 1 K4Z H333 H 1 3.831 0.001 . . . . . . C 101 K4Z CM3 . 34397 1 224 . 3 2 1 1 K4Z H441 H 1 3.967 0.001 . . . . . . C 101 K4Z CM4 . 34397 1 225 . 3 2 1 1 K4Z H442 H 1 3.967 0.001 . . . . . . C 101 K4Z CM4 . 34397 1 226 . 3 2 1 1 K4Z H443 H 1 3.967 0.001 . . . . . . C 101 K4Z CM4 . 34397 1 227 . 3 2 1 1 K4Z H551 H 1 3.579 0.001 . . . . . . C 101 K4Z CM5 . 34397 1 228 . 3 2 1 1 K4Z H552 H 1 3.579 0.001 . . . . . . C 101 K4Z CM5 . 34397 1 229 . 3 2 1 1 K4Z H553 H 1 3.579 0.001 . . . . . . C 101 K4Z CM5 . 34397 1 230 . 3 2 1 1 K4Z H661 H 1 3.823 0.004 . . . . . . C 101 K4Z CM6 . 34397 1 231 . 3 2 1 1 K4Z H662 H 1 3.823 0.004 . . . . . . C 101 K4Z CM6 . 34397 1 232 . 3 2 1 1 K4Z H663 H 1 3.823 0.004 . . . . . . C 101 K4Z CM6 . 34397 1 233 . 3 2 1 1 K4Z H771 H 1 3.899 0.003 . . . . . . C 101 K4Z CM7 . 34397 1 234 . 3 2 1 1 K4Z H772 H 1 3.899 0.003 . . . . . . C 101 K4Z CM7 . 34397 1 235 . 3 2 1 1 K4Z H773 H 1 3.899 0.003 . . . . . . C 101 K4Z CM7 . 34397 1 236 . 3 2 1 1 K4Z H881 H 1 3.955 0.002 . . . . . . C 101 K4Z C88 . 34397 1 237 . 3 2 1 1 K4Z H882 H 1 3.955 0.002 . . . . . . C 101 K4Z C88 . 34397 1 238 . 3 2 1 1 K4Z H883 H 1 3.955 0.002 . . . . . . C 101 K4Z C88 . 34397 1 239 . 3 2 1 1 K4Z H031 H 1 3.151 0.002 . . . . . . C 101 K4Z H031 . 34397 1 240 . 3 2 1 1 K4Z H041 H 1 1.934 0.000 . . . . . . C 101 K4Z H041 . 34397 1 241 . 3 2 1 1 K4Z H042 H 1 2.126 0.000 . . . . . . C 101 K4Z H042 . 34397 1 242 . 3 2 1 1 K4Z H051 H 1 2.960 0.000 . . . . . . C 101 K4Z H051 . 34397 1 243 . 3 2 1 1 K4Z H071 H 1 2.168 0.000 . . . . . . C 101 K4Z H071 . 34397 1 244 . 3 2 1 1 K4Z H072 H 1 1.691 0.003 . . . . . . C 101 K4Z H072 . 34397 1 245 . 3 2 1 1 K4Z H081 H 1 2.875 0.000 . . . . . . C 101 K4Z H081 . 34397 1 246 . 3 2 1 1 K4Z H13 H 1 6.309 0.003 . . . . . . C 101 K4Z H13 . 34397 1 247 . 3 2 1 1 K4Z H15 H 1 7.125 0.001 . . . . . . C 101 K4Z H15 . 34397 1 248 . 3 2 1 1 K4Z H23 H 1 6.320 0.004 . . . . . . C 101 K4Z H23 . 34397 1 249 . 3 2 1 1 K4Z H25 H 1 7.530 0.000 . . . . . . C 101 K4Z H25 . 34397 1 250 . 3 2 1 1 K4Z H33 H 1 6.249 0.002 . . . . . . C 101 K4Z H33 . 34397 1 251 . 3 2 1 1 K4Z H35 H 1 7.608 0.000 . . . . . . C 101 K4Z H35 . 34397 1 252 . 3 2 1 1 K4Z H44 H 1 7.518 0.002 . . . . . . C 101 K4Z H44 . 34397 1 253 . 3 2 1 1 K4Z H53 H 1 6.299 0.003 . . . . . . C 101 K4Z H53 . 34397 1 254 . 3 2 1 1 K4Z H55 H 1 7.162 0.001 . . . . . . C 101 K4Z H55 . 34397 1 255 . 3 2 1 1 K4Z H63 H 1 6.121 0.003 . . . . . . C 101 K4Z H63 . 34397 1 256 . 3 2 1 1 K4Z H65 H 1 7.643 0.001 . . . . . . C 101 K4Z H65 . 34397 1 257 . 3 2 1 1 K4Z H73 H 1 5.972 0.001 . . . . . . C 101 K4Z H73 . 34397 1 258 . 3 2 1 1 K4Z H75 H 1 7.566 0.000 . . . . . . C 101 K4Z H75 . 34397 1 259 . 3 2 1 1 K4Z H83 H 1 7.242 0.003 . . . . . . C 101 K4Z H83 . 34397 1 260 . 3 2 1 1 K4Z H84 H 1 7.053 0.001 . . . . . . C 101 K4Z H84 . 34397 1 261 . 3 2 1 1 K4Z H931 H 1 1.507 0.004 . . . . . . C 101 K4Z H931 . 34397 1 262 . 3 2 1 1 K4Z H941 H 1 2.249 0.002 . . . . . . C 101 K4Z H941 . 34397 1 263 . 3 2 1 1 K4Z HN02 H 1 8.080 0.002 . . . . . . C 101 K4Z HN02 . 34397 1 264 . 3 2 1 1 K4Z HN1 H 1 9.298 0.002 . . . . . . C 101 K4Z HN1 . 34397 1 265 . 3 2 1 1 K4Z HN2 H 1 10.695 0.002 . . . . . . C 101 K4Z HN2 . 34397 1 266 . 3 2 1 1 K4Z HN3 H 1 9.906 0.001 . . . . . . C 101 K4Z HN3 . 34397 1 267 . 3 2 1 1 K4Z HN4 H 1 11.178 0.001 . . . . . . C 101 K4Z HN4 . 34397 1 268 . 3 2 1 1 K4Z HN5 H 1 9.113 0.002 . . . . . . C 101 K4Z HN5 . 34397 1 269 . 3 2 1 1 K4Z HN6 H 1 10.185 0.002 . . . . . . C 101 K4Z HN6 . 34397 1 270 . 3 2 1 1 K4Z HN7 H 1 9.665 0.002 . . . . . . C 101 K4Z HN7 . 34397 1 271 . 3 2 1 1 K4Z HN9 H 1 7.926 0.001 . . . . . . C 101 K4Z HN9 . 34397 1 stop_ save_