data_34296 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34296 _Entry.Title ; Polyamide - DNA complex NMR structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-03 _Entry.Accession_date 2018-07-03 _Entry.Last_release_date 2018-11-20 _Entry.Original_release_date 2018-11-20 _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' 34296 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 K. Aman K. . . . 34296 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Polyamide DNA complex' . 34296 'UNKNOWN FUNCTION' . 34296 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34296 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 250 34296 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 . . 2019-07-31 2018-07-03 update BMRB 'update entry citation' 34296 1 . . 2018-11-21 2018-07-03 original author 'original release' 34296 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GZ7 . 34296 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34296 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/chem.201805338 _Citation.PubMed_ID 30407668 _Citation.Full_citation . _Citation.Title ; Structural and Kinetic Profiling of Allosteric Modulation of Duplex DNA Induced by DNA-Binding Polyamide Analogues. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3765 _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 2757 _Citation.Page_last 2763 _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 Khalid Aman K. . . . 34296 1 2 Giacomo Padroni G. . . . 34296 1 3 John Parkinson J. A. . . 34296 1 4 Thomas Welte T. . . . 34296 1 5 Glenn Burley G. A. . . 34296 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34296 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-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 . . . . . . 34296 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34296 1 3 entity_2 2 $entity_FGW C A no . . . . . . 34296 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34296 _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 ; XCGATGTACATCG ; _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 13 _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 3940.603 _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 . PA9 . 34296 1 2 . DC . 34296 1 3 . DG . 34296 1 4 . DA . 34296 1 5 . DT . 34296 1 6 . DG . 34296 1 7 . DT . 34296 1 8 . DA . 34296 1 9 . DC . 34296 1 10 . DA . 34296 1 11 . DT . 34296 1 12 . DC . 34296 1 13 . DG . 34296 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 . PA9 1 1 34296 1 . DC 2 2 34296 1 . DG 3 3 34296 1 . DA 4 4 34296 1 . DT 5 5 34296 1 . DG 6 6 34296 1 . DT 7 7 34296 1 . DA 8 8 34296 1 . DC 9 9 34296 1 . DA 10 10 34296 1 . DT 11 11 34296 1 . DC 12 12 34296 1 . DG 13 13 34296 1 stop_ save_ save_entity_FGW _Entity.Sf_category entity _Entity.Sf_framecode entity_FGW _Entity.Entry_ID 34296 _Entity.ID 2 _Entity.BMRB_code FGW _Entity.Name entity_FGW _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 FGW _Entity.Nonpolymer_comp_label $chem_comp_FGW _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 1250.372 _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 ; ~{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-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazole-2-carboxamide ; BMRB 34296 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; ~{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-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazole-2-carboxamide ; BMRB 34296 2 FGW 'Three letter code' 34296 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 FGW $chem_comp_FGW 34296 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 34296 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34296 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 34296 _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' . . . . . . . . . . . . . . . . 34296 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FGW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FGW _Chem_comp.Entry_ID 34296 _Chem_comp.ID FGW _Chem_comp.Provenance PDB _Chem_comp.Name ; ~{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-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazole-2-carboxamide ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FGW _Chem_comp.PDB_code FGW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-07-04 _Chem_comp.Modified_date 2018-07-04 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FGW _Chem_comp.Number_atoms_all 166 _Chem_comp.Number_atoms_nh 91 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C60H75N21O10/c1-35(2)81-21-19-62-51(81)59(90)69-40-26-46(78(9)32-40)57(88)67-38-24-44(76(7)30-38)55(86)65-36-22-42(74(5)28-36)53(84)63-16-12-14-50(83)71-48-34-80(11)52(72-48)60(91)70-41-27-47(79(10)33-41)58(89)68-39-25-45(77(8)31-39)56(87)66-37-23-43(75(6)29-37)54(85)64-18-15-49(82)61-17-13-20-73(3)4/h19,21-35H,12-18,20H2,1-11H3,(H,61,82)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,83) ; _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 yes _Chem_comp.Formula 'C60 H75 N21 O10' _Chem_comp.Formula_weight 1250.372 _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 6GZ7 _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 ; CC(C)n1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=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)NCCCN(C)C)C ; SMILES 'OpenEye OEToolkits' 2.0.6 34296 FGW ; CC(C)n1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=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)NCCCN(C)C)C ; SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34296 FGW ; CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=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)NCCCN(C)C ; SMILES CACTVS 3.385 34296 FGW ; CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=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)NCCCN(C)C ; SMILES_CANONICAL CACTVS 3.385 34296 FGW GJZDNWOYNBZDEA-UHFFFAOYSA-N InChIKey InChI 1.03 34296 FGW ; InChI=1S/C60H75N21O10/c1-35(2)81-21-19-62-51(81)59(90)69-40-26-46(78(9)32-40)57(88)67-38-24-44(76(7)30-38)55(86)65-36-22-42(74(5)28-36)53(84)63-16-12-14-50(83)71-48-34-80(11)52(72-48)60(91)70-41-27-47(79(10)33-41)58(89)68-39-25-45(77(8)31-39)56(87)66-37-23-43(75(6)29-37)54(85)64-18-15-49(82)61-17-13-20-73(3)4/h19,21-35H,12-18,20H2,1-11H3,(H,61,82)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,83) ; InChI InChI 1.03 34296 FGW 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 ; ~{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-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazole-2-carboxamide ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34296 FGW 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 . . . . 16.003 . 23.151 . 32.100 . -21.547 9.364 0.078 1 . 34296 FGW C04 C04 C04 C2 . C . . N 0 . . . 1 no no . . . . 16.142 . 22.060 . 31.017 . -20.376 8.393 -0.082 2 . 34296 FGW C05 C05 C05 C3 . C . . N 0 . . . 1 no no . . . . 17.240 . 21.030 . 31.340 . -20.845 6.971 0.234 3 . 34296 FGW N02 N02 N02 N1 . N . . N 0 . . . 1 no no . . . . 18.598 . 21.546 . 31.112 . -19.723 6.041 0.081 4 . 34296 FGW N01 N01 N01 N2 . N . . N 0 . . . 1 no no . . . . 15.157 . 24.358 . 31.702 . -21.096 10.729 -0.225 5 . 34296 FGW C01 C01 C01 C4 . C . . N 0 . . . 1 no no . . . . 15.072 . 25.318 . 32.886 . -22.236 11.652 -0.314 6 . 34296 FGW C02 C02 C02 C5 . C . . N 0 . . . 1 no no . . . . 13.743 . 23.945 . 31.298 . -20.119 11.193 0.768 7 . 34296 FGW C11 C11 C11 C6 . C . . N 0 . . . 1 no no . . . . 23.267 . 20.646 . 33.944 . -18.277 0.101 0.542 8 . 34296 FGW N03 N03 N03 N3 . N . . N 0 . . . 1 no no . . . . 22.784 . 20.491 . 32.666 . -18.097 1.417 0.313 9 . 34296 FGW O11 O11 O11 O1 . O . . N 0 . . . 1 no no . . . . 22.528 . 20.949 . 34.868 . -19.389 -0.328 0.785 10 . 34296 FGW C14 C14 C14 C7 . C . . N 0 . . . 1 yes no . . . . 26.936 . 20.236 . 33.653 . -15.076 -1.657 0.234 11 . 34296 FGW N11 N11 N11 N4 . N . . N 0 . . . 1 yes no . . . . 25.423 . 20.494 . 35.271 . -17.152 -2.156 0.801 12 . 34296 FGW O21 O21 O21 O2 . O . . N 0 . . . 1 no no . . . . 29.587 . 19.759 . 34.626 . -13.570 0.359 -0.649 13 . 34296 FGW C13 C13 C13 C8 . C . . N 0 . . . 1 yes no . . . . 25.654 . 20.227 . 33.066 . -15.841 -0.485 0.140 14 . 34296 FGW N12 N12 N12 N5 . N . . N 0 . . . 1 no no . . . . 28.120 . 20.123 . 32.927 . -13.700 -1.773 -0.036 15 . 34296 FGW O31 O31 O31 O3 . O . . N 0 . . . 1 no no . . . . 34.071 . 18.862 . 29.250 . -9.627 -4.194 -0.318 16 . 34296 FGW C15 C15 C15 C9 . C . . N 0 . . . 1 yes no . . . . 26.788 . 20.379 . 35.011 . -15.900 -2.658 0.639 17 . 34296 FGW N21 N21 N21 N6 . N . . N 0 . . . 1 yes no . . . . 31.769 . 19.436 . 32.721 . -10.694 0.254 -0.904 18 . 34296 FGW O41 O41 O41 O4 . O . . N 0 . . . 1 no no . . . . 34.621 . 20.790 . 22.448 . -3.675 -3.229 -0.440 19 . 34296 FGW CM1 CM1 CM1 C10 . C . . N 0 . . . 1 no no . . . . 24.855 . 20.656 . 36.617 . -18.329 -2.916 1.229 20 . 34296 FGW N22 N22 N22 N7 . N . . N 0 . . . 1 no no . . . . 32.152 . 20.097 . 29.214 . -8.339 -2.427 -0.717 21 . 34296 FGW O91 O91 O91 O5 . O . . N 0 . . . 1 no no . . . . 32.528 . 26.691 . 18.979 . 2.929 -4.355 -0.166 22 . 34296 FGW C12 C12 C12 C11 . C . . N 0 . . . 1 yes no . . . . 24.731 . 20.435 . 34.058 . -17.132 -0.814 0.496 23 . 34296 FGW N31 N31 N31 N8 . N . . N 0 . . . 1 yes no . . . . 34.539 . 19.330 . 26.439 . -7.361 -5.979 -0.148 24 . 34296 FGW O51 O51 O51 O6 . O . . N 0 . . . 1 no no . . . . 35.578 . 27.338 . 20.115 . 8.818 -7.815 0.311 25 . 34296 FGW C21 C21 C21 C12 . C . . N 0 . . . 1 no no . . . . 29.394 . 19.925 . 33.429 . -12.998 -0.693 -0.432 26 . 34296 FGW O61 O61 O61 O7 . O . . N 0 . . . 1 no no . . . . 37.084 . 22.663 . 25.302 . 10.184 -1.973 -0.322 27 . 34296 FGW C24 C24 C24 C13 . C . . N 0 . . . 1 yes no . . . . 31.766 . 19.938 . 30.548 . -9.451 -1.565 -0.731 28 . 34296 FGW N32 N32 N32 N9 . N . . N 0 . . . 1 no no . . . . 33.311 . 21.721 . 24.077 . -3.832 -5.426 -0.154 29 . 34296 FGW O71 O71 O71 O8 . O . . N 0 . . . 1 no no . . . . 35.079 . 22.213 . 32.030 . 15.818 0.077 0.371 30 . 34296 FGW C25 C25 C25 C14 . C . . N 0 . . . 1 yes no . . . . 32.552 . 19.478 . 31.575 . -9.426 -0.230 -0.983 31 . 34296 FGW N41 N41 N41 N10 . N . . N 0 . . . 1 yes no . . . . 33.875 . 22.905 . 20.584 . -0.796 -3.284 -0.378 32 . 34296 FGW O81 O81 O81 O9 . O . . N 0 . . . 1 no no . . . . 29.367 . 23.764 . 35.907 . 17.135 5.952 0.031 33 . 34296 FGW CM2 CM2 CM2 C15 . C . . N 0 . . . 1 no no . . . . 32.266 . 18.938 . 34.011 . -11.090 1.648 -1.111 34 . 34296 FGW N42 N42 N42 N11 . N . . N 0 . . . 1 yes no . . . . 32.722 . 23.898 . 22.241 . -0.914 -5.440 -0.096 35 . 34296 FGW C22 C22 C22 C16 . C . . N 0 . . . 1 yes no . . . . 30.477 . 19.870 . 32.405 . -11.544 -0.786 -0.602 36 . 34296 FGW N43 N43 N43 N12 . N . . N 0 . . . 1 no no . . . . 32.172 . 25.941 . 21.105 . 1.455 -6.002 0.024 37 . 34296 FGW C23 C23 C23 C17 . C . . N 0 . . . 1 yes no . . . . 30.474 . 20.203 . 31.068 . -10.783 -1.930 -0.489 38 . 34296 FGW C31 C31 C31 C18 . C . . N 0 . . . 1 no no . . . . 33.303 . 19.584 . 28.628 . -8.506 -3.737 -0.451 39 . 34296 FGW N91 N91 N91 N13 . N . . N 0 . . . 1 no no . . . . 34.393 . 28.210 . 21.835 . 7.627 -5.947 0.134 40 . 34296 FGW C34 C34 C34 C19 . C . . N 0 . . . 1 yes no . . . . 33.603 . 20.878 . 25.147 . -5.236 -5.373 -0.188 41 . 34296 FGW N51 N51 N51 N14 . N . . N 0 . . . 1 yes no . . . . 36.367 . 25.074 . 21.884 . 11.313 -6.370 0.487 42 . 34296 FGW C35 C35 C35 C20 . C . . N 0 . . . 1 yes no . . . . 34.597 . 19.936 . 25.192 . -6.082 -6.430 -0.065 43 . 34296 FGW N52 N52 N52 N15 . N . . N 0 . . . 1 no no . . . . 35.390 . 24.186 . 25.224 . 12.148 -2.916 0.117 44 . 34296 FGW CM3 CM3 CM3 C21 . C . . N 0 . . . 1 no no . . . . 35.401 . 18.195 . 26.804 . -8.566 -6.807 -0.062 45 . 34296 FGW N61 N61 N61 N16 . N . . N 0 . . . 1 yes no . . . . 36.460 . 22.024 . 28.066 . 11.288 0.695 -0.230 46 . 34296 FGW C32 C32 C32 C22 . C . . N 0 . . . 1 yes no . . . . 33.531 . 19.940 . 27.197 . -7.337 -4.614 -0.321 47 . 34296 FGW N62 N62 N62 N17 . N . . N 0 . . . 1 no no . . . . 33.763 . 22.844 . 30.276 . 14.627 1.930 0.073 48 . 34296 FGW C41 C41 C41 C23 . C . . N 0 . . . 1 no no . . . . 33.865 . 21.691 . 22.799 . -3.111 -4.296 -0.289 49 . 34296 FGW N71 N71 N71 N18 . N . . N 0 . . . 1 yes no . . . . 32.965 . 22.726 . 33.924 . 18.326 1.507 0.257 50 . 34296 FGW C42 C42 C42 C24 . C . . N 0 . . . 1 yes no . . . . 33.455 . 22.838 . 21.911 . -1.640 -4.352 -0.254 51 . 34296 FGW C43 C43 C43 C25 . C . . N 0 . . . 1 yes no . . . . 32.721 . 24.691 . 21.127 . 0.379 -5.112 -0.114 52 . 34296 FGW N72 N72 N72 N19 . N . . N 0 . . . 1 no no . . . . 29.461 . 23.386 . 33.657 . 19.132 4.984 0.116 53 . 34296 FGW C44 C44 C44 C26 . C . . N 0 . . . 1 yes no . . . . 33.414 . 24.110 . 20.100 . 0.474 -3.765 -0.290 54 . 34296 FGW CM4 CM4 CM4 C27 . C . . N 0 . . . 1 no no . . . . 34.642 . 21.929 . 19.797 . -1.186 -1.886 -0.575 55 . 34296 FGW C91 C91 C91 C28 . C . . N 0 . . . 1 no no . . . . 32.171 . 26.903 . 20.127 . 2.720 -5.540 -0.013 56 . 34296 FGW C08 C08 C08 C29 . C . . N 0 . . . 1 no no . . . . 21.354 . 20.546 . 32.339 . -19.219 2.347 0.467 57 . 34296 FGW C51 C51 C51 C30 . C . . N 0 . . . 1 no no . . . . 35.200 . 27.250 . 21.273 . 8.801 -6.600 0.243 58 . 34296 FGW C54 C54 C54 C31 . C . . N 0 . . . 1 yes no . . . . 35.613 . 24.708 . 23.950 . 11.562 -4.190 0.224 59 . 34296 FGW C53 C53 C53 C32 . C . . N 0 . . . 1 yes no . . . . 35.038 . 25.906 . 23.478 . 10.195 -4.484 0.113 60 . 34296 FGW C55 C55 C55 C33 . C . . N 0 . . . 1 yes no . . . . 36.421 . 24.199 . 22.965 . 12.219 -5.358 0.452 61 . 34296 FGW CM5 CM5 CM5 C34 . C . . N 0 . . . 1 no no . . . . 37.124 . 24.856 . 20.642 . 11.621 -7.784 0.715 62 . 34296 FGW C52 C52 C52 C35 . C . . N 0 . . . 1 yes no . . . . 35.512 . 26.134 . 22.207 . 10.058 -5.846 0.280 63 . 34296 FGW C61 C61 C61 C36 . C . . N 0 . . . 1 no no . . . . 36.123 . 23.189 . 25.849 . 11.375 -1.836 -0.112 64 . 34296 FGW C63 C63 C63 C37 . C . . N 0 . . . 1 yes no . . . . 34.579 . 23.233 . 27.951 . 13.310 -0.199 0.015 65 . 34296 FGW C64 C64 C64 C38 . C . . N 0 . . . 1 yes no . . . . 34.680 . 22.660 . 29.241 . 13.431 1.197 -0.027 66 . 34296 FGW C65 C65 C65 C39 . C . . N 0 . . . 1 yes no . . . . 35.833 . 21.919 . 29.299 . 12.184 1.716 -0.183 67 . 34296 FGW CM6 CM6 CM6 C40 . C . . N 0 . . . 1 no no . . . . 37.754 . 21.385 . 27.778 . 9.839 0.837 -0.390 68 . 34296 FGW C62 C62 C62 C41 . C . . N 0 . . . 1 yes no . . . . 35.694 . 22.853 . 27.237 . 11.969 -0.495 -0.109 69 . 34296 FGW C71 C71 C71 C42 . C . . N 0 . . . 1 no no . . . . 33.987 . 22.586 . 31.622 . 15.801 1.286 0.225 70 . 34296 FGW C74 C74 C74 C43 . C . . N 0 . . . 1 yes no . . . . 30.823 . 23.137 . 33.501 . 18.556 3.702 0.162 71 . 34296 FGW C75 C75 C75 C44 . C . . N 0 . . . 1 yes no . . . . 31.718 . 22.888 . 34.508 . 19.228 2.523 0.229 72 . 34296 FGW CM7 CM7 CM7 C45 . C . . N 0 . . . 1 no no . . . . 34.195 . 22.557 . 34.715 . 18.650 0.080 0.329 73 . 34296 FGW C72 C72 C72 C46 . C . . N 0 . . . 1 yes no . . . . 32.831 . 22.816 . 32.533 . 17.058 2.040 0.213 74 . 34296 FGW C81 C81 C81 C47 . C . . N 0 . . . 1 no no . . . . 28.772 . 23.628 . 34.844 . 18.345 6.075 0.051 75 . 34296 FGW C92 C92 C92 C48 . C . . N 0 . . . 1 no no . . . . 31.721 . 28.291 . 20.613 . 3.876 -6.495 0.135 76 . 34296 FGW C93 C93 C93 C49 . C . . N 0 . . . 1 no no . . . . 32.743 . 29.411 . 20.286 . 5.193 -5.720 0.058 77 . 34296 FGW C94 C94 C94 C50 . C . . N 0 . . . 1 no no . . . . 34.008 . 29.470 . 21.181 . 6.366 -6.690 0.208 78 . 34296 FGW C33 C33 C33 C51 . C . . N 0 . . . 1 yes no . . . . 32.928 . 20.882 . 26.394 . -6.016 -4.219 -0.350 79 . 34296 FGW C73 C73 C73 C52 . C . . N 0 . . . 1 yes no . . . . 31.510 . 23.095 . 32.261 . 17.184 3.412 0.157 80 . 34296 FGW C07 C07 C07 C53 . C . . N 0 . . . 1 no no . . . . 20.882 . 21.941 . 31.913 . -18.749 3.769 0.151 81 . 34296 FGW C06 C06 C06 C54 . C . . N 0 . . . 1 no no . . . . 19.379 . 22.062 . 32.118 . -19.903 4.725 0.309 82 . 34296 FGW O01 O01 O01 O10 . O . . N 0 . . . 1 no no . . . . 18.895 . 22.503 . 33.148 . -20.993 4.311 0.641 83 . 34296 FGW C83 C83 C83 C55 . C . . N 0 . . . 1 yes no . . . . 25.128 . 23.885 . 35.143 . 19.196 9.595 -0.091 84 . 34296 FGW N81 N81 N81 N20 . N . . N 0 . . . 1 yes no . . . . 26.383 . 23.945 . 35.716 . 18.268 8.601 -0.065 85 . 34296 FGW C88 C88 C88 C56 . C . . N 0 . . . 1 no no . . . . 26.567 . 24.245 . 37.157 . 16.813 8.767 -0.103 86 . 34296 FGW C82 C82 C82 C57 . C . . N 0 . . . 1 yes no . . . . 27.278 . 23.705 . 34.662 . 18.949 7.418 0.002 87 . 34296 FGW N82 N82 N82 N21 . N . . N 0 . . . 1 yes no . . . . 26.637 . 23.527 . 33.509 . 20.238 7.685 0.017 88 . 34296 FGW C84 C84 C84 C58 . C . . N 0 . . . 1 yes no . . . . 25.302 . 23.628 . 33.812 . 20.414 9.002 -0.045 89 . 34296 FGW C9 C9 C9 C59 . C . . N 0 . . . 1 no no . . . . 27.243 . 23.138 . 37.999 . 16.362 9.596 1.101 90 . 34296 FGW C8 C8 C8 C60 . C . . N 0 . . . 1 no no . . . . 27.164 . 25.641 . 37.437 . 16.415 9.485 -1.394 91 . 34296 FGW H032 H032 H032 H1 . H . . N 0 . . . 0 no no . . . . 15.545 . 22.692 . 32.988 . -22.347 9.085 -0.607 92 . 34296 FGW H031 H031 H031 H2 . H . . N 0 . . . 0 no no . . . . 17.012 . 23.511 . 32.352 . -21.916 9.322 1.103 93 . 34296 FGW H041 H041 H041 H3 . H . . N 0 . . . 0 no no . . . . 16.386 . 22.545 . 30.060 . -20.007 8.434 -1.107 94 . 34296 FGW H042 H042 H042 H4 . H . . N 0 . . . 0 no no . . . . 15.181 . 21.532 . 30.926 . -19.576 8.672 0.604 95 . 34296 FGW H052 H052 H052 H5 . H . . N 0 . . . 0 no no . . . . 17.148 . 20.740 . 32.397 . -21.214 6.930 1.259 96 . 34296 FGW H051 H051 H051 H6 . H . . N 0 . . . 0 no no . . . . 17.090 . 20.146 . 30.703 . -21.645 6.692 -0.452 97 . 34296 FGW HN02 HN02 HN02 H7 . H . . N 0 . . . 0 no no . . . . 18.970 . 21.520 . 30.184 . -18.851 6.373 -0.185 98 . 34296 FGW H005 H005 H005 H9 . H . . N 0 . . . 0 no no . . . . 16.086 . 25.622 . 33.186 . -22.769 11.663 0.636 99 . 34296 FGW H006 H006 H006 H10 . H . . N 0 . . . 0 no no . . . . 14.493 . 26.207 . 32.596 . -21.874 12.655 -0.539 100 . 34296 FGW H004 H004 H004 H11 . H . . N 0 . . . 0 no no . . . . 14.575 . 24.816 . 33.730 . -22.909 11.322 -1.105 101 . 34296 FGW H002 H002 H002 H12 . H . . N 0 . . . 0 no no . . . . 13.165 . 24.838 . 31.019 . -19.254 10.531 0.764 102 . 34296 FGW H003 H003 H003 H13 . H . . N 0 . . . 0 no no . . . . 13.793 . 23.258 . 30.440 . -19.802 12.206 0.520 103 . 34296 FGW H001 H001 H001 H14 . H . . N 0 . . . 0 no no . . . . 13.253 . 23.441 . 32.144 . -20.576 11.188 1.758 104 . 34296 FGW HN03 HN03 HN03 H15 . H . . N 0 . . . 0 no no . . . . 23.437 . 20.334 . 31.925 . -17.225 1.749 0.048 105 . 34296 FGW H13 H13 H13 H16 . H . . N 0 . . . 1 no no . . . . 25.437 . 20.082 . 32.018 . -15.486 0.491 -0.156 106 . 34296 FGW HN1 HN1 HN1 H17 . H . . N 0 . . . 1 no no . . . . 28.040 . 20.193 . 31.933 . -13.257 -2.630 0.063 107 . 34296 FGW H15 H15 H15 H18 . H . . N 0 . . . 1 no no . . . . 27.582 . 20.399 . 35.742 . -15.608 -3.685 0.805 108 . 34296 FGW H111 H111 H111 H19 . H . . N 0 . . . 0 no no . . . . 25.667 . 20.664 . 37.359 . -18.458 -2.810 2.306 109 . 34296 FGW H113 H113 H113 H20 . H . . N 0 . . . 0 no no . . . . 24.301 . 21.605 . 36.669 . -19.213 -2.536 0.718 110 . 34296 FGW H112 H112 H112 H21 . H . . N 0 . . . 0 no no . . . . 24.172 . 19.820 . 36.830 . -18.191 -3.969 0.982 111 . 34296 FGW HN2 HN2 HN2 H22 . H . . N 0 . . . 1 no no . . . . 31.543 . 20.630 . 28.626 . -7.452 -2.078 -0.898 112 . 34296 FGW HN3 HN3 HN3 H23 . H . . N 0 . . . 1 no no . . . . 32.625 . 22.429 . 24.246 . -3.382 -6.277 -0.033 113 . 34296 FGW H25 H25 H25 H24 . H . . N 0 . . . 1 no no . . . . 33.593 . 19.199 . 31.504 . -8.545 0.352 -1.209 114 . 34296 FGW H222 H222 H222 H25 . H . . N 0 . . . 0 no no . . . . 31.466 . 19.004 . 34.763 . -11.410 1.786 -2.144 115 . 34296 FGW H221 H221 H221 H26 . H . . N 0 . . . 0 no no . . . . 32.581 . 17.890 . 33.902 . -11.913 1.896 -0.440 116 . 34296 FGW H223 H223 H223 H27 . H . . N 0 . . . 0 no no . . . . 33.123 . 19.547 . 34.333 . -10.243 2.302 -0.902 117 . 34296 FGW HN4 HN4 HN4 H28 . H . . N 0 . . . 1 no no . . . . 31.690 . 26.198 . 21.942 . 1.288 -6.950 0.146 118 . 34296 FGW H23 H23 H23 H29 . H . . N 0 . . . 1 no no . . . . 29.635 . 20.597 . 30.514 . -11.145 -2.921 -0.258 119 . 34296 FGW HN9 HN9 HN9 H30 . H . . N 0 . . . 1 no no . . . . 34.042 . 28.039 . 22.756 . 7.616 -4.985 0.007 120 . 34296 FGW H35 H35 H35 H31 . H . . N 0 . . . 1 no no . . . . 35.297 . 19.707 . 24.402 . -5.786 -7.459 0.076 121 . 34296 FGW HN5 HN5 HN5 H32 . H . . N 0 . . . 1 no no . . . . 34.624 . 24.570 . 25.739 . 13.108 -2.814 0.209 122 . 34296 FGW H333 H333 H333 H33 . H . . N 0 . . . 0 no no . . . . 35.180 . 17.883 . 27.835 . -8.801 -7.211 -1.047 123 . 34296 FGW H332 H332 H332 H34 . H . . N 0 . . . 0 no no . . . . 35.212 . 17.356 . 26.118 . -8.394 -7.628 0.635 124 . 34296 FGW H331 H331 H331 H35 . H . . N 0 . . . 0 no no . . . . 36.456 . 18.498 . 26.731 . -9.400 -6.200 0.290 125 . 34296 FGW HN6 HN6 HN6 H36 . H . . N 0 . . . 1 no no . . . . 32.860 . 23.194 . 30.025 . 14.607 2.899 0.032 126 . 34296 FGW HN7 HN7 HN7 H37 . H . . N 0 . . . 1 no no . . . . 28.914 . 23.392 . 32.820 . 20.097 5.082 0.132 127 . 34296 FGW H44 H44 H44 H38 . H . . N 0 . . . 1 no no . . . . 33.568 . 24.514 . 19.110 . 1.385 -3.188 -0.348 128 . 34296 FGW H441 H441 H441 H39 . H . . N 0 . . . 0 no no . . . . 34.882 . 21.058 . 20.425 . -1.306 -1.402 0.394 129 . 34296 FGW H443 H443 H443 H40 . H . . N 0 . . . 0 no no . . . . 34.044 . 21.604 . 18.933 . -0.413 -1.370 -1.145 130 . 34296 FGW H442 H442 H442 H41 . H . . N 0 . . . 0 no no . . . . 35.574 . 22.394 . 19.444 . -2.129 -1.845 -1.121 131 . 34296 FGW H081 H081 H081 H42 . H . . N 0 . . . 0 no no . . . . 20.781 . 20.240 . 33.227 . -20.018 2.068 -0.219 132 . 34296 FGW H082 H082 H082 H43 . H . . N 0 . . . 0 no no . . . . 21.157 . 19.844 . 31.515 . -19.587 2.306 1.492 133 . 34296 FGW H53 H53 H53 H44 . H . . N 0 . . . 1 no no . . . . 34.347 . 26.534 . 24.020 . 9.400 -3.776 -0.068 134 . 34296 FGW H55 H55 H55 H45 . H . . N 0 . . . 1 no no . . . . 36.995 . 23.286 . 23.019 . 13.286 -5.464 0.583 135 . 34296 FGW H552 H552 H552 H46 . H . . N 0 . . . 0 no no . . . . 37.698 . 23.921 . 20.721 . 11.889 -8.254 -0.231 136 . 34296 FGW H553 H553 H553 H47 . H . . N 0 . . . 0 no no . . . . 36.426 . 24.787 . 19.795 . 12.456 -7.866 1.412 137 . 34296 FGW H551 H551 H551 H48 . H . . N 0 . . . 0 no no . . . . 37.814 . 25.697 . 20.481 . 10.748 -8.283 1.135 138 . 34296 FGW H63 H63 H63 H49 . H . . N 0 . . . 1 no no . . . . 33.773 . 23.856 . 27.591 . 14.116 -0.910 0.130 139 . 34296 FGW H65 H65 H65 H50 . H . . N 0 . . . 1 no no . . . . 36.188 . 21.356 . 30.150 . 11.944 2.766 -0.257 140 . 34296 FGW H662 H662 H662 H51 . H . . N 0 . . . 0 no no . . . . 38.077 . 20.799 . 28.651 . 9.578 0.734 -1.443 141 . 34296 FGW H663 H663 H663 H52 . H . . N 0 . . . 0 no no . . . . 37.649 . 20.719 . 26.909 . 9.332 0.064 0.188 142 . 34296 FGW H661 H661 H661 H53 . H . . N 0 . . . 0 no no . . . . 38.504 . 22.159 . 27.558 . 9.529 1.819 -0.033 143 . 34296 FGW H75 H75 H75 H54 . H . . N 0 . . . 1 no no . . . . 31.493 . 22.829 . 35.563 . 20.302 2.411 0.256 144 . 34296 FGW H773 H773 H773 H55 . H . . N 0 . . . 0 no no . . . . 33.942 . 22.524 . 35.785 . 18.793 -0.208 1.371 145 . 34296 FGW H772 H772 H772 H56 . H . . N 0 . . . 0 no no . . . . 34.690 . 21.618 . 34.427 . 17.832 -0.500 -0.099 146 . 34296 FGW H771 H771 H771 H57 . H . . N 0 . . . 0 no no . . . . 34.872 . 23.402 . 34.524 . 19.565 -0.114 -0.230 147 . 34296 FGW H922 H922 H922 H58 . H . . N 0 . . . 0 no no . . . . 30.764 . 28.538 . 20.130 . 3.808 -7.001 1.099 148 . 34296 FGW H921 H921 H921 H59 . H . . N 0 . . . 0 no no . . . . 31.581 . 28.252 . 21.703 . 3.842 -7.234 -0.666 149 . 34296 FGW H932 H932 H932 H60 . H . . N 0 . . . 0 no no . . . . 33.074 . 29.269 . 19.247 . 5.260 -5.214 -0.905 150 . 34296 FGW H931 H931 H931 H61 . H . . N 0 . . . 0 no no . . . . 32.223 . 30.376 . 20.377 . 5.227 -4.981 0.859 151 . 34296 FGW H942 H942 H942 H62 . H . . N 0 . . . 0 no no . . . . 34.850 . 29.794 . 20.552 . 6.332 -7.428 -0.592 152 . 34296 FGW H943 H943 H943 H63 . H . . N 0 . . . 0 no no . . . . 33.829 . 30.217 . 21.968 . 6.298 -7.195 1.172 153 . 34296 FGW H33 H33 H33 H64 . H . . N 0 . . . 1 no no . . . . 32.092 . 21.510 . 26.665 . -5.651 -3.210 -0.475 154 . 34296 FGW H73 H73 H73 H65 . H . . N 0 . . . 1 no no . . . . 31.077 . 23.253 . 31.284 . 16.377 4.129 0.113 155 . 34296 FGW H072 H072 H072 H66 . H . . N 0 . . . 0 no no . . . . 21.119 . 22.098 . 30.850 . -17.949 4.048 0.837 156 . 34296 FGW H071 H071 H071 H67 . H . . N 0 . . . 0 no no . . . . 21.396 . 22.701 . 32.520 . -18.380 3.810 -0.874 157 . 34296 FGW H84 H84 H84 H68 . H . . N 0 . . . 1 no no . . . . 24.185 . 24.017 . 35.652 . 18.999 10.655 -0.143 158 . 34296 FGW H10 H10 H10 H69 . H . . N 0 . . . 1 no no . . . . 25.546 . 24.304 . 37.562 . 16.334 7.788 -0.070 159 . 34296 FGW H83 H83 H83 H70 . H . . N 0 . . . 1 no no . . . . 24.500 . 23.519 . 33.097 . 21.366 9.513 -0.049 160 . 34296 FGW H993 H993 H993 H71 . H . . N 0 . . . 0 no no . . . . 27.326 . 23.471 . 39.044 . 16.841 10.575 1.067 161 . 34296 FGW H991 H991 H991 H72 . H . . N 0 . . . 0 no no . . . . 26.637 . 22.221 . 37.953 . 15.280 9.720 1.073 162 . 34296 FGW H992 H992 H992 H73 . H . . N 0 . . . 0 no no . . . . 28.247 . 22.935 . 37.599 . 16.646 9.085 2.021 163 . 34296 FGW H883 H883 H883 H74 . H . . N 0 . . . 0 no no . . . . 27.268 . 25.785 . 38.523 . 16.893 10.464 -1.428 164 . 34296 FGW H882 H882 H882 H75 . H . . N 0 . . . 0 no no . . . . 28.152 . 25.719 . 36.960 . 16.735 8.894 -2.252 165 . 34296 FGW H881 H881 H881 H76 . H . . N 0 . . . 0 no no . . . . 26.497 . 26.414 . 37.027 . 15.332 9.608 -1.423 166 . 34296 FGW stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O91 C91 no N 1 . 34296 FGW 2 . SING CM4 N41 no N 2 . 34296 FGW 3 . SING C44 N41 yes N 3 . 34296 FGW 4 . DOUB C44 C43 yes N 4 . 34296 FGW 5 . DOUB O51 C51 no N 5 . 34296 FGW 6 . SING C91 C92 no N 6 . 34296 FGW 7 . SING C91 N43 no N 7 . 34296 FGW 8 . SING C93 C92 no N 8 . 34296 FGW 9 . SING C93 C94 no N 9 . 34296 FGW 10 . SING N41 C42 yes N 10 . 34296 FGW 11 . SING CM5 N51 no N 11 . 34296 FGW 12 . SING N43 C43 no N 12 . 34296 FGW 13 . SING C43 N42 yes N 13 . 34296 FGW 14 . SING C94 N91 no N 14 . 34296 FGW 15 . SING C51 N91 no N 15 . 34296 FGW 16 . SING C51 C52 no N 16 . 34296 FGW 17 . SING N51 C52 yes N 17 . 34296 FGW 18 . SING N51 C55 yes N 18 . 34296 FGW 19 . DOUB C42 N42 yes N 19 . 34296 FGW 20 . SING C42 C41 no N 20 . 34296 FGW 21 . DOUB C52 C53 yes N 21 . 34296 FGW 22 . DOUB O41 C41 no N 22 . 34296 FGW 23 . SING C41 N32 no N 23 . 34296 FGW 24 . DOUB C55 C54 yes N 24 . 34296 FGW 25 . SING C53 C54 yes N 25 . 34296 FGW 26 . SING C54 N52 no N 26 . 34296 FGW 27 . SING N32 C34 no N 27 . 34296 FGW 28 . DOUB C34 C35 yes N 28 . 34296 FGW 29 . SING C34 C33 yes N 29 . 34296 FGW 30 . SING C35 N31 yes N 30 . 34296 FGW 31 . SING N52 C61 no N 31 . 34296 FGW 32 . DOUB O61 C61 no N 32 . 34296 FGW 33 . SING C61 C62 no N 33 . 34296 FGW 34 . DOUB C33 C32 yes N 34 . 34296 FGW 35 . SING N31 CM3 no N 35 . 34296 FGW 36 . SING N31 C32 yes N 36 . 34296 FGW 37 . SING C32 C31 no N 37 . 34296 FGW 38 . DOUB C62 C63 yes N 38 . 34296 FGW 39 . SING C62 N61 yes N 39 . 34296 FGW 40 . SING CM6 N61 no N 40 . 34296 FGW 41 . SING C63 C64 yes N 41 . 34296 FGW 42 . SING N61 C65 yes N 42 . 34296 FGW 43 . SING C31 N22 no N 43 . 34296 FGW 44 . DOUB C31 O31 no N 44 . 34296 FGW 45 . SING N22 C24 no N 45 . 34296 FGW 46 . DOUB C64 C65 yes N 46 . 34296 FGW 47 . SING C64 N62 no N 47 . 34296 FGW 48 . SING N62 C71 no N 48 . 34296 FGW 49 . SING C24 C23 yes N 49 . 34296 FGW 50 . DOUB C24 C25 yes N 50 . 34296 FGW 51 . SING C04 C05 no N 51 . 34296 FGW 52 . SING C04 C03 no N 52 . 34296 FGW 53 . DOUB C23 C22 yes N 53 . 34296 FGW 54 . SING N02 C05 no N 54 . 34296 FGW 55 . SING N02 C06 no N 55 . 34296 FGW 56 . SING C02 N01 no N 56 . 34296 FGW 57 . SING C25 N21 yes N 57 . 34296 FGW 58 . DOUB C71 O71 no N 58 . 34296 FGW 59 . SING C71 C72 no N 59 . 34296 FGW 60 . SING N01 C03 no N 60 . 34296 FGW 61 . SING N01 C01 no N 61 . 34296 FGW 62 . SING C07 C06 no N 62 . 34296 FGW 63 . SING C07 C08 no N 63 . 34296 FGW 64 . DOUB C06 O01 no N 64 . 34296 FGW 65 . DOUB C73 C72 yes N 65 . 34296 FGW 66 . SING C73 C74 yes N 66 . 34296 FGW 67 . SING C08 N03 no N 67 . 34296 FGW 68 . SING C22 N21 yes N 68 . 34296 FGW 69 . SING C22 C21 no N 69 . 34296 FGW 70 . SING C72 N71 yes N 70 . 34296 FGW 71 . SING N03 C11 no N 71 . 34296 FGW 72 . SING N21 CM2 no N 72 . 34296 FGW 73 . SING N12 C21 no N 73 . 34296 FGW 74 . SING N12 C14 no N 74 . 34296 FGW 75 . SING C13 C14 yes N 75 . 34296 FGW 76 . DOUB C13 C12 yes N 76 . 34296 FGW 77 . DOUB C21 O21 no N 77 . 34296 FGW 78 . SING C74 N72 no N 78 . 34296 FGW 79 . DOUB C74 C75 yes N 79 . 34296 FGW 80 . SING N82 C84 yes N 80 . 34296 FGW 81 . DOUB N82 C82 yes N 81 . 34296 FGW 82 . DOUB C14 C15 yes N 82 . 34296 FGW 83 . SING N72 C81 no N 83 . 34296 FGW 84 . DOUB C84 C83 yes N 84 . 34296 FGW 85 . SING N71 C75 yes N 85 . 34296 FGW 86 . SING N71 CM7 no N 86 . 34296 FGW 87 . SING C11 C12 no N 87 . 34296 FGW 88 . DOUB C11 O11 no N 88 . 34296 FGW 89 . SING C12 N11 yes N 89 . 34296 FGW 90 . SING C82 C81 no N 90 . 34296 FGW 91 . SING C82 N81 yes N 91 . 34296 FGW 92 . DOUB C81 O81 no N 92 . 34296 FGW 93 . SING C15 N11 yes N 93 . 34296 FGW 94 . SING C83 N81 yes N 94 . 34296 FGW 95 . SING N11 CM1 no N 95 . 34296 FGW 96 . SING N81 C88 no N 96 . 34296 FGW 97 . SING C88 C8 no N 97 . 34296 FGW 98 . SING C88 C9 no N 98 . 34296 FGW 99 . SING C03 H032 no N 99 . 34296 FGW 100 . SING C03 H031 no N 100 . 34296 FGW 101 . SING C04 H041 no N 101 . 34296 FGW 102 . SING C04 H042 no N 102 . 34296 FGW 103 . SING C05 H052 no N 103 . 34296 FGW 104 . SING C05 H051 no N 104 . 34296 FGW 105 . SING N02 HN02 no N 105 . 34296 FGW 106 . SING C01 H005 no N 106 . 34296 FGW 107 . SING C01 H006 no N 107 . 34296 FGW 108 . SING C01 H004 no N 108 . 34296 FGW 109 . SING C02 H002 no N 109 . 34296 FGW 110 . SING C02 H003 no N 110 . 34296 FGW 111 . SING C02 H001 no N 111 . 34296 FGW 112 . SING N03 HN03 no N 112 . 34296 FGW 113 . SING C13 H13 no N 113 . 34296 FGW 114 . SING N12 HN1 no N 114 . 34296 FGW 115 . SING C15 H15 no N 115 . 34296 FGW 116 . SING CM1 H111 no N 116 . 34296 FGW 117 . SING CM1 H113 no N 117 . 34296 FGW 118 . SING CM1 H112 no N 118 . 34296 FGW 119 . SING N22 HN2 no N 119 . 34296 FGW 120 . SING N32 HN3 no N 120 . 34296 FGW 121 . SING C25 H25 no N 121 . 34296 FGW 122 . SING CM2 H222 no N 122 . 34296 FGW 123 . SING CM2 H221 no N 123 . 34296 FGW 124 . SING CM2 H223 no N 124 . 34296 FGW 125 . SING N43 HN4 no N 125 . 34296 FGW 126 . SING C23 H23 no N 126 . 34296 FGW 127 . SING N91 HN9 no N 127 . 34296 FGW 128 . SING C35 H35 no N 128 . 34296 FGW 129 . SING N52 HN5 no N 129 . 34296 FGW 130 . SING CM3 H333 no N 130 . 34296 FGW 131 . SING CM3 H332 no N 131 . 34296 FGW 132 . SING CM3 H331 no N 132 . 34296 FGW 133 . SING N62 HN6 no N 133 . 34296 FGW 134 . SING N72 HN7 no N 134 . 34296 FGW 135 . SING C44 H44 no N 135 . 34296 FGW 136 . SING CM4 H441 no N 136 . 34296 FGW 137 . SING CM4 H443 no N 137 . 34296 FGW 138 . SING CM4 H442 no N 138 . 34296 FGW 139 . SING C08 H081 no N 139 . 34296 FGW 140 . SING C08 H082 no N 140 . 34296 FGW 141 . SING C53 H53 no N 141 . 34296 FGW 142 . SING C55 H55 no N 142 . 34296 FGW 143 . SING CM5 H552 no N 143 . 34296 FGW 144 . SING CM5 H553 no N 144 . 34296 FGW 145 . SING CM5 H551 no N 145 . 34296 FGW 146 . SING C63 H63 no N 146 . 34296 FGW 147 . SING C65 H65 no N 147 . 34296 FGW 148 . SING CM6 H662 no N 148 . 34296 FGW 149 . SING CM6 H663 no N 149 . 34296 FGW 150 . SING CM6 H661 no N 150 . 34296 FGW 151 . SING C75 H75 no N 151 . 34296 FGW 152 . SING CM7 H773 no N 152 . 34296 FGW 153 . SING CM7 H772 no N 153 . 34296 FGW 154 . SING CM7 H771 no N 154 . 34296 FGW 155 . SING C92 H922 no N 155 . 34296 FGW 156 . SING C92 H921 no N 156 . 34296 FGW 157 . SING C93 H932 no N 157 . 34296 FGW 158 . SING C93 H931 no N 158 . 34296 FGW 159 . SING C94 H942 no N 159 . 34296 FGW 160 . SING C94 H943 no N 160 . 34296 FGW 161 . SING C33 H33 no N 161 . 34296 FGW 162 . SING C73 H73 no N 162 . 34296 FGW 163 . SING C07 H072 no N 163 . 34296 FGW 164 . SING C07 H071 no N 164 . 34296 FGW 165 . SING C83 H84 no N 165 . 34296 FGW 166 . SING C88 H10 no N 166 . 34296 FGW 167 . SING C84 H83 no N 167 . 34296 FGW 168 . SING C9 H993 no N 168 . 34296 FGW 169 . SING C9 H991 no N 169 . 34296 FGW 170 . SING C9 H992 no N 170 . 34296 FGW 171 . SING C8 H883 no N 171 . 34296 FGW 172 . SING C8 H882 no N 172 . 34296 FGW 173 . SING C8 H881 no N 173 . 34296 FGW stop_ save_ save_chem_comp_PA9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PA9 _Chem_comp.Entry_ID 34296 _Chem_comp.ID PA9 _Chem_comp.Provenance PDB _Chem_comp.Name N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PA9 _Chem_comp.PDB_code PA9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PA9 _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 19 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/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 H17 N2 O7 P' _Chem_comp.Formula_weight 296.214 _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 3D8I _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 CC(=O)NC(CCCNC(=O)CP(=O)(O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 34296 PA9 CC(=O)N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34296 PA9 CC(=O)N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 34296 PA9 CC(=O)N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 34296 PA9 ; InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/m0/s1 ; InChI InChI 1.03 34296 PA9 KUGZSRGMHASJIM-ZETCQYMHSA-N InChIKey InChI 1.03 34296 PA9 O=C(NCCCC(C(=O)O)NC(=O)C)CP(=O)(O)O SMILES ACDLabs 10.04 34296 PA9 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 '(2S)-2-acetamido-5-(2-phosphonoethanoylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34296 PA9 N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine 'SYSTEMATIC NAME' ACDLabs 10.04 34296 PA9 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 CA CA CA CA . C . . S 0 . . . 1 no no . . . . 108.499 . 42.250 . 82.231 . -3.377 0.394 0.338 1 . 34296 PA9 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 108.318 . 43.308 . 83.329 . -2.133 1.074 -0.237 2 . 34296 PA9 CG CG CG CG . C . . N 0 . . . 1 no no . . . . 107.064 . 44.152 . 83.210 . -0.943 0.115 -0.154 3 . 34296 PA9 CD CD CD CD . C . . N 0 . . . 1 no no . . . . 107.044 . 45.292 . 84.225 . 0.301 0.795 -0.729 4 . 34296 PA9 C C C C . C . . N 0 . . . 1 no no . . . . 108.720 . 42.904 . 80.855 . -4.518 1.378 0.369 5 . 34296 PA9 O O O O . O . . N 0 . . . 1 no no . . . . 107.720 . 43.152 . 80.154 . -5.531 1.147 -0.247 6 . 34296 PA9 OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 109.887 . 43.165 . 80.489 . -4.408 2.510 1.081 7 . 34296 PA9 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 110.320 . 40.464 . 82.045 . -4.441 -1.775 0.024 8 . 34296 PA9 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 109.756 . 39.525 . 81.483 . -4.769 -1.751 1.191 9 . 34296 PA9 P P P P . P . . N 0 . . . 1 no no . . . . 106.001 . 42.528 . 88.136 . 4.849 -0.249 0.425 10 . 34296 PA9 O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 106.388 . 41.655 . 86.869 . 5.243 1.175 0.342 11 . 34296 PA9 O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 104.405 . 42.572 . 88.355 . 6.169 -1.171 0.439 12 . 34296 PA9 O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 106.752 . 41.955 . 89.456 . 4.008 -0.495 1.775 13 . 34296 PA9 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 109.644 . 41.434 . 82.656 . -3.741 -0.750 -0.501 14 . 34296 PA9 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 111.835 . 40.626 . 82.118 . -4.815 -2.952 -0.840 15 . 34296 PA9 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 107.191 . 44.847 . 85.613 . 1.440 -0.123 -0.649 16 . 34296 PA9 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 106.185 . 44.670 . 86.467 . 2.650 0.264 -1.101 17 . 34296 PA9 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 105.003 . 44.870 . 86.176 . 2.795 1.371 -1.573 18 . 34296 PA9 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 106.568 . 44.215 . 87.857 . 3.822 -0.680 -1.018 19 . 34296 PA9 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 107.601 . 41.627 . 82.108 . -3.167 0.049 1.351 20 . 34296 PA9 HB HB HB HB . H . . N 0 . . . 1 no no . . . . 108.275 . 42.782 . 84.294 . -2.313 1.339 -1.279 21 . 34296 PA9 HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 109.167 . 44.001 . 83.234 . -1.914 1.975 0.335 22 . 34296 PA9 HG HG HG HG . H . . N 0 . . . 1 no no . . . . 107.024 . 44.581 . 82.198 . -0.763 -0.150 0.888 23 . 34296 PA9 HGA HGA HGA HGA . H . . N 0 . . . 1 no no . . . . 106.197 . 43.504 . 83.407 . -1.162 -0.786 -0.725 24 . 34296 PA9 HD HD HD HD . H . . N 0 . . . 1 no no . . . . 107.879 . 45.970 . 83.994 . 0.121 1.060 -1.771 25 . 34296 PA9 HDA HDA HDA HDA . H . . N 0 . . . 1 no no . . . . 106.062 . 45.781 . 84.144 . 0.520 1.697 -0.157 26 . 34296 PA9 HOXT HOXT HOXT HOXT . H . . N 0 . . . 0 no no . . . . 109.867 . 43.564 . 79.627 . -5.167 3.111 1.070 27 . 34296 PA9 HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . 104.213 . 42.581 . 89.285 . 6.763 -0.996 1.181 28 . 34296 PA9 HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . 107.677 . 41.843 . 89.271 . 3.716 -1.409 1.896 29 . 34296 PA9 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 109.977 . 41.647 . 83.575 . -3.478 -0.770 -1.435 30 . 34296 PA9 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 112.250 . 40.665 . 81.100 . -4.027 -3.704 -0.791 31 . 34296 PA9 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 112.079 . 41.558 . 82.649 . -5.750 -3.383 -0.482 32 . 34296 PA9 H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . 112.269 . 39.772 . 82.658 . -4.939 -2.622 -1.871 33 . 34296 PA9 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 108.116 . 44.662 . 85.944 . 1.324 -1.008 -0.271 34 . 34296 PA9 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 106.102 . 44.881 . 88.598 . 4.418 -0.599 -1.927 35 . 34296 PA9 H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 107.663 . 44.248 . 87.957 . 3.458 -1.702 -0.913 36 . 34296 PA9 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 C CA no N 1 . 34296 PA9 2 . SING CA N1 no N 2 . 34296 PA9 3 . SING CA CB no N 3 . 34296 PA9 4 . SING CA HA no N 4 . 34296 PA9 5 . SING CG CB no N 5 . 34296 PA9 6 . SING CB HB no N 6 . 34296 PA9 7 . SING CB HBA no N 7 . 34296 PA9 8 . SING CG CD no N 8 . 34296 PA9 9 . SING CG HG no N 9 . 34296 PA9 10 . SING CG HGA no N 10 . 34296 PA9 11 . SING CD N2 no N 11 . 34296 PA9 12 . SING CD HD no N 12 . 34296 PA9 13 . SING CD HDA no N 13 . 34296 PA9 14 . DOUB O C no N 14 . 34296 PA9 15 . SING OXT C no N 15 . 34296 PA9 16 . SING OXT HOXT no N 16 . 34296 PA9 17 . DOUB O1 C1 no N 17 . 34296 PA9 18 . SING C1 C2 no N 18 . 34296 PA9 19 . SING C1 N1 no N 19 . 34296 PA9 20 . DOUB O1P P no N 20 . 34296 PA9 21 . SING C4 P no N 21 . 34296 PA9 22 . SING P O2P no N 22 . 34296 PA9 23 . SING P O3P no N 23 . 34296 PA9 24 . SING O2P HO2P no N 24 . 34296 PA9 25 . SING O3P HO3P no N 25 . 34296 PA9 26 . SING N1 HN1 no N 26 . 34296 PA9 27 . SING C2 H2 no N 27 . 34296 PA9 28 . SING C2 H2A no N 28 . 34296 PA9 29 . SING C2 H2B no N 29 . 34296 PA9 30 . SING N2 C3 no N 30 . 34296 PA9 31 . SING N2 HN2 no N 31 . 34296 PA9 32 . DOUB O2 C3 no N 32 . 34296 PA9 33 . SING C3 C4 no N 33 . 34296 PA9 34 . SING C4 H4 no N 34 . 34296 PA9 35 . SING C4 H4A no N 35 . 34296 PA9 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34296 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "1.26 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 0.24 mM polyamide (PA9), 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'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1.26 . . mM . . . . 34296 1 2 'polyamide (PA9)' 'natural abundance' . . . . . . 0.24 . . mM . . . . 34296 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34296 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "1.26 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 0.24 mM polyamide (PA9), 99% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '99% 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'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1.26 . . mM . . . . 34296 2 2 'polyamide (PA9)' 'natural abundance' . . . . . . 0.24 . . mM . . . . 34296 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 34296 _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 pH 7.4 . pH 34296 1 pressure 1 . atm 34296 1 temperature 298 . K 34296 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34296 _Software.ID 1 _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' . . 34296 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34296 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34296 _Software.ID 2 _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' . . 34296 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34296 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34296 _Software.ID 3 _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 . . 34296 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34296 3 . 'peak picking' 34296 3 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 34296 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.13 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 34296 _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 AvanceII . 600.13 . . . 34296 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 34296 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34296 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34296 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34296 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34296 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 34296 _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 C 13 TMP 'methyl carbons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34296 1 H 1 TMP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34296 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 34296 _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-1H NOESY' . . . 34296 1 2 '2D 1H-1H COSY' . . . 34296 1 3 '2D 1H-13C HSQC' . . . 34296 1 4 '2D 1H-1H NOESY' . . . 34296 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 . 3 2 1 1 FGW H10 H 1 5.388 0.00 . 1 . . . . C 1 FGW H10 . 34296 1 2 . 3 2 1 1 FGW H13 H 1 6.299 0.00 . 1 . . . . C 1 FGW H13 . 34296 1 3 . 3 2 1 1 FGW H15 H 1 7.069 0.00 . 1 . . . . C 1 FGW H15 . 34296 1 4 . 3 2 1 1 FGW H23 H 1 6.353 0.00 . 1 . . . . C 1 FGW H23 . 34296 1 5 . 3 2 1 1 FGW H25 H 1 7.500 0.00 . 1 . . . . C 1 FGW H25 . 34296 1 6 . 3 2 1 1 FGW H33 H 1 6.200 0.00 . 1 . . . . C 1 FGW H33 . 34296 1 7 . 3 2 1 1 FGW H35 H 1 7.597 0.00 . 1 . . . . C 1 FGW H35 . 34296 1 8 . 3 2 1 1 FGW H44 H 1 7.464 0.00 . 1 . . . . C 1 FGW H44 . 34296 1 9 . 3 2 1 1 FGW H53 H 1 6.458 0.00 . 1 . . . . C 1 FGW H53 . 34296 1 10 . 3 2 1 1 FGW H55 H 1 7.100 0.00 . 1 . . . . C 1 FGW H55 . 34296 1 11 . 3 2 1 1 FGW H63 H 1 6.235 0.00 . 1 . . . . C 1 FGW H63 . 34296 1 12 . 3 2 1 1 FGW H65 H 1 7.618 0.00 . 1 . . . . C 1 FGW H65 . 34296 1 13 . 3 2 1 1 FGW H73 H 1 6.052 0.00 . 1 . . . . C 1 FGW H73 . 34296 1 14 . 3 2 1 1 FGW H75 H 1 7.576 0.00 . 1 . . . . C 1 FGW H75 . 34296 1 15 . 3 2 1 1 FGW H83 H 1 7.100 0.00 . 1 . . . . C 1 FGW H83 . 34296 1 16 . 3 2 1 1 FGW H84 H 1 7.275 0.00 . 1 . . . . C 1 FGW H84 . 34296 1 17 . 3 2 1 1 FGW H111 H 1 3.632 0.00 . 1 . . . . C 1 FGW H111 . 34296 1 18 . 3 2 1 1 FGW H112 H 1 3.632 0.00 . 1 . . . . C 1 FGW H112 . 34296 1 19 . 3 2 1 1 FGW H113 H 1 3.632 0.00 . 1 . . . . C 1 FGW H113 . 34296 1 20 . 3 2 1 1 FGW H221 H 1 3.717 0.00 . 1 . . . . C 1 FGW H221 . 34296 1 21 . 3 2 1 1 FGW H222 H 1 3.717 0.00 . 1 . . . . C 1 FGW H222 . 34296 1 22 . 3 2 1 1 FGW H223 H 1 3.717 0.00 . 1 . . . . C 1 FGW H223 . 34296 1 23 . 3 2 1 1 FGW H331 H 1 3.868 0.00 . 1 . . . . C 1 FGW H331 . 34296 1 24 . 3 2 1 1 FGW H332 H 1 3.868 0.00 . 1 . . . . C 1 FGW H332 . 34296 1 25 . 3 2 1 1 FGW H333 H 1 3.868 0.00 . 1 . . . . C 1 FGW H333 . 34296 1 26 . 3 2 1 1 FGW H441 H 1 3.950 0.00 . 1 . . . . C 1 FGW H441 . 34296 1 27 . 3 2 1 1 FGW H442 H 1 3.950 0.00 . 1 . . . . C 1 FGW H442 . 34296 1 28 . 3 2 1 1 FGW H443 H 1 3.950 0.00 . 1 . . . . C 1 FGW H443 . 34296 1 29 . 3 2 1 1 FGW H551 H 1 3.589 0.00 . 1 . . . . C 1 FGW H551 . 34296 1 30 . 3 2 1 1 FGW H552 H 1 3.589 0.00 . 1 . . . . C 1 FGW H552 . 34296 1 31 . 3 2 1 1 FGW H553 H 1 3.589 0.00 . 1 . . . . C 1 FGW H553 . 34296 1 32 . 3 2 1 1 FGW H661 H 1 3.791 0.00 . 1 . . . . C 1 FGW H661 . 34296 1 33 . 3 2 1 1 FGW H662 H 1 3.791 0.00 . 1 . . . . C 1 FGW H662 . 34296 1 34 . 3 2 1 1 FGW H663 H 1 3.791 0.00 . 1 . . . . C 1 FGW H663 . 34296 1 35 . 3 2 1 1 FGW H771 H 1 3.909 0.00 . 1 . . . . C 1 FGW H771 . 34296 1 36 . 3 2 1 1 FGW H772 H 1 3.909 0.00 . 1 . . . . C 1 FGW H772 . 34296 1 37 . 3 2 1 1 FGW H773 H 1 3.909 0.00 . 1 . . . . C 1 FGW H773 . 34296 1 38 . 3 2 1 1 FGW H881 H 1 1.390 0.00 . 1 . . . . C 1 FGW H881 . 34296 1 39 . 3 2 1 1 FGW H882 H 1 1.390 0.00 . 1 . . . . C 1 FGW H882 . 34296 1 40 . 3 2 1 1 FGW H883 H 1 1.390 0.00 . 1 . . . . C 1 FGW H883 . 34296 1 41 . 3 2 1 1 FGW H991 H 1 1.662 0.00 . 1 . . . . C 1 FGW H991 . 34296 1 42 . 3 2 1 1 FGW H992 H 1 1.662 0.00 . 1 . . . . C 1 FGW H992 . 34296 1 43 . 3 2 1 1 FGW H993 H 1 1.662 0.00 . 1 . . . . C 1 FGW H993 . 34296 1 44 . 3 2 1 1 FGW HN1 H 1 9.362 0.00 . 1 . . . . C 1 FGW HN1 . 34296 1 45 . 3 2 1 1 FGW HN2 H 1 10.700 0.00 . 1 . . . . C 1 FGW HN2 . 34296 1 46 . 3 2 1 1 FGW HN3 H 1 9.852 0.00 . 1 . . . . C 1 FGW HN3 . 34296 1 47 . 3 2 1 1 FGW HN4 H 1 10.482 0.00 . 1 . . . . C 1 FGW HN4 . 34296 1 48 . 3 2 1 1 FGW HN5 H 1 9.106 0.00 . 1 . . . . C 1 FGW HN5 . 34296 1 49 . 3 2 1 1 FGW HN6 H 1 10.470 0.00 . 1 . . . . C 1 FGW HN6 . 34296 1 50 . 3 2 1 1 FGW HN7 H 1 9.591 0.00 . 1 . . . . C 1 FGW HN7 . 34296 1 51 . 1 1 2 2 DC H1' H 1 5.788 0.00 . 1 . . . . A 2 DC H1' . 34296 1 52 . 1 1 2 2 DC H2' H 1 1.886 0.00 . 1 . . . . A 2 DC H2' . 34296 1 53 . 1 1 2 2 DC H2'' H 1 2.384 0.00 . 1 . . . . A 2 DC H2'' . 34296 1 54 . 1 1 2 2 DC H3' H 1 4.717 0.00 . 1 . . . . A 2 DC H3' . 34296 1 55 . 1 1 2 2 DC H4' H 1 4.074 0.00 . 1 . . . . A 2 DC H4' . 34296 1 56 . 1 1 2 2 DC H5 H 1 5.895 0.00 . 1 . . . . A 2 DC H5 . 34296 1 57 . 1 1 2 2 DC H5' H 1 3.711 0.00 . 1 . . . . A 2 DC H5' . 34296 1 58 . 1 1 2 2 DC H5'' H 1 3.743 0.00 . 1 . . . . A 2 DC H5'' . 34296 1 59 . 1 1 2 2 DC H6 H 1 7.603 0.00 . 1 . . . . A 2 DC H6 . 34296 1 60 . 1 1 3 3 DG H1 H 1 12.882 0.00 . 1 . . . . A 3 DG H1 . 34296 1 61 . 1 1 3 3 DG H1' H 1 5.460 0.00 . 1 . . . . A 3 DG H1' . 34296 1 62 . 1 1 3 3 DG H2' H 1 2.868 0.00 . 1 . . . . A 3 DG H2' . 34296 1 63 . 1 1 3 3 DG H2'' H 1 2.776 0.00 . 1 . . . . A 3 DG H2'' . 34296 1 64 . 1 1 3 3 DG H3' H 1 5.043 0.00 . 1 . . . . A 3 DG H3' . 34296 1 65 . 1 1 3 3 DG H4' H 1 4.329 0.00 . 1 . . . . A 3 DG H4' . 34296 1 66 . 1 1 3 3 DG H8 H 1 8.028 0.00 . 1 . . . . A 3 DG H8 . 34296 1 67 . 1 1 4 4 DA H1' H 1 6.367 0.00 . 1 . . . . A 4 DA H1' . 34296 1 68 . 1 1 4 4 DA H2 H 1 7.975 0.00 . 1 . . . . A 4 DA H2 . 34296 1 69 . 1 1 4 4 DA H2' H 1 2.834 0.00 . 1 . . . . A 4 DA H2' . 34296 1 70 . 1 1 4 4 DA H2'' H 1 2.834 0.00 . 1 . . . . A 4 DA H2'' . 34296 1 71 . 1 1 4 4 DA H3' H 1 5.137 0.00 . 1 . . . . A 4 DA H3' . 34296 1 72 . 1 1 4 4 DA H4' H 1 4.525 0.00 . 1 . . . . A 4 DA H4' . 34296 1 73 . 1 1 4 4 DA H8 H 1 8.449 0.00 . 1 . . . . A 4 DA H8 . 34296 1 74 . 1 1 5 5 DT H1' H 1 5.775 0.00 . 1 . . . . A 5 DT H1' . 34296 1 75 . 1 1 5 5 DT H2' H 1 2.518 0.00 . 1 . . . . A 5 DT H2' . 34296 1 76 . 1 1 5 5 DT H2'' H 1 2.590 0.00 . 1 . . . . A 5 DT H2'' . 34296 1 77 . 1 1 5 5 DT H3 H 1 13.743 0.00 . 1 . . . . A 5 DT H3 . 34296 1 78 . 1 1 5 5 DT H3' H 1 5.047 0.00 . 1 . . . . A 5 DT H3' . 34296 1 79 . 1 1 5 5 DT H4' H 1 4.275 0.00 . 1 . . . . A 5 DT H4' . 34296 1 80 . 1 1 5 5 DT H6 H 1 7.427 0.00 . 1 . . . . A 5 DT H6 . 34296 1 81 . 1 1 5 5 DT H71 H 1 1.549 0.00 . 1 . . . . A 5 DT H71 . 34296 1 82 . 1 1 5 5 DT H72 H 1 1.549 0.00 . 1 . . . . A 5 DT H72 . 34296 1 83 . 1 1 5 5 DT H73 H 1 1.549 0.00 . 1 . . . . A 5 DT H73 . 34296 1 84 . 1 1 6 6 DG H1 H 1 12.297 0.00 . 1 . . . . A 6 DG H1 . 34296 1 85 . 1 1 6 6 DG H1' H 1 6.020 0.00 . 1 . . . . A 6 DG H1' . 34296 1 86 . 1 1 6 6 DG H2' H 1 2.587 0.00 . 1 . . . . A 6 DG H2' . 34296 1 87 . 1 1 6 6 DG H2'' H 1 2.674 0.00 . 1 . . . . A 6 DG H2'' . 34296 1 88 . 1 1 6 6 DG H3' H 1 5.035 0.00 . 1 . . . . A 6 DG H3' . 34296 1 89 . 1 1 6 6 DG H4' H 1 4.243 0.00 . 1 . . . . A 6 DG H4' . 34296 1 90 . 1 1 6 6 DG H8 H 1 7.996 0.00 . 1 . . . . A 6 DG H8 . 34296 1 91 . 1 1 6 6 DG H21 H 1 8.031 0.00 . 1 . . . . A 6 DG H21 . 34296 1 92 . 1 1 6 6 DG H22 H 1 7.637 0.00 . 1 . . . . A 6 DG H22 . 34296 1 93 . 1 1 7 7 DT H1' H 1 5.032 0.00 . 1 . . . . A 7 DT H1' . 34296 1 94 . 1 1 7 7 DT H2' H 1 1.683 0.00 . 1 . . . . A 7 DT H2' . 34296 1 95 . 1 1 7 7 DT H2'' H 1 2.174 0.00 . 1 . . . . A 7 DT H2'' . 34296 1 96 . 1 1 7 7 DT H3 H 1 12.718 0.00 . 1 . . . . A 7 DT H3 . 34296 1 97 . 1 1 7 7 DT H3' H 1 4.572 0.00 . 1 . . . . A 7 DT H3' . 34296 1 98 . 1 1 7 7 DT H4' H 1 1.995 0.00 . 1 . . . . A 7 DT H4' . 34296 1 99 . 1 1 7 7 DT H6 H 1 6.968 0.00 . 1 . . . . A 7 DT H6 . 34296 1 100 . 1 1 7 7 DT H71 H 1 1.285 0.00 . 1 . . . . A 7 DT H71 . 34296 1 101 . 1 1 7 7 DT H72 H 1 1.285 0.00 . 1 . . . . A 7 DT H72 . 34296 1 102 . 1 1 7 7 DT H73 H 1 1.285 0.00 . 1 . . . . A 7 DT H73 . 34296 1 103 . 1 1 8 8 DA H1' H 1 5.533 0.00 . 1 . . . . A 8 DA H1' . 34296 1 104 . 1 1 8 8 DA H2 H 1 7.722 0.00 . 1 . . . . A 8 DA H2 . 34296 1 105 . 1 1 8 8 DA H2' H 1 2.213 0.00 . 1 . . . . A 8 DA H2' . 34296 1 106 . 1 1 8 8 DA H2'' H 1 2.701 0.00 . 1 . . . . A 8 DA H2'' . 34296 1 107 . 1 1 8 8 DA H3' H 1 4.673 0.00 . 1 . . . . A 8 DA H3' . 34296 1 108 . 1 1 8 8 DA H4' H 1 2.863 0.00 . 1 . . . . A 8 DA H4' . 34296 1 109 . 1 1 8 8 DA H8 H 1 8.135 0.00 . 1 . . . . A 8 DA H8 . 34296 1 110 . 1 1 9 9 DC H1' H 1 5.325 0.00 . 1 . . . . A 9 DC H1' . 34296 1 111 . 1 1 9 9 DC H2' H 1 1.457 0.00 . 1 . . . . A 9 DC H2' . 34296 1 112 . 1 1 9 9 DC H2'' H 1 2.311 0.00 . 1 . . . . A 9 DC H2'' . 34296 1 113 . 1 1 9 9 DC H3' H 1 4.547 0.00 . 1 . . . . A 9 DC H3' . 34296 1 114 . 1 1 9 9 DC H4' H 1 2.223 0.00 . 1 . . . . A 9 DC H4' . 34296 1 115 . 1 1 9 9 DC H5 H 1 5.272 0.00 . 1 . . . . A 9 DC H5 . 34296 1 116 . 1 1 9 9 DC H6 H 1 6.883 0.00 . 1 . . . . A 9 DC H6 . 34296 1 117 . 1 1 9 9 DC H41 H 1 8.753 0.00 . 1 . . . . A 9 DC H41 . 34296 1 118 . 1 1 9 9 DC H42 H 1 6.429 0.00 . 1 . . . . A 9 DC H42 . 34296 1 119 . 1 1 10 10 DA H1' H 1 5.574 0.00 . 1 . . . . A 10 DA H1' . 34296 1 120 . 1 1 10 10 DA H2 H 1 7.730 0.00 . 1 . . . . A 10 DA H2 . 34296 1 121 . 1 1 10 10 DA H2' H 1 2.175 0.00 . 1 . . . . A 10 DA H2' . 34296 1 122 . 1 1 10 10 DA H2'' H 1 2.568 0.00 . 1 . . . . A 10 DA H2'' . 34296 1 123 . 1 1 10 10 DA H3' H 1 4.660 0.00 . 1 . . . . A 10 DA H3' . 34296 1 124 . 1 1 10 10 DA H4' H 1 2.675 0.00 . 1 . . . . A 10 DA H4' . 34296 1 125 . 1 1 10 10 DA H8 H 1 8.295 0.00 . 1 . . . . A 10 DA H8 . 34296 1 126 . 1 1 11 11 DT H1' H 1 5.699 0.00 . 1 . . . . A 11 DT H1' . 34296 1 127 . 1 1 11 11 DT H2' H 1 1.869 0.00 . 1 . . . . A 11 DT H2' . 34296 1 128 . 1 1 11 11 DT H2'' H 1 2.306 0.00 . 1 . . . . A 11 DT H2'' . 34296 1 129 . 1 1 11 11 DT H3 H 1 13.538 0.00 . 1 . . . . A 11 DT H3 . 34296 1 130 . 1 1 11 11 DT H3' H 1 4.765 0.00 . 1 . . . . A 11 DT H3' . 34296 1 131 . 1 1 11 11 DT H4' H 1 3.917 0.00 . 1 . . . . A 11 DT H4' . 34296 1 132 . 1 1 11 11 DT H6 H 1 6.974 0.00 . 1 . . . . A 11 DT H6 . 34296 1 133 . 1 1 11 11 DT H71 H 1 1.447 0.00 . 1 . . . . A 11 DT H71 . 34296 1 134 . 1 1 11 11 DT H72 H 1 1.447 0.00 . 1 . . . . A 11 DT H72 . 34296 1 135 . 1 1 11 11 DT H73 H 1 1.447 0.00 . 1 . . . . A 11 DT H73 . 34296 1 136 . 1 1 12 12 DC H1' H 1 5.748 0.00 . 1 . . . . A 12 DC H1' . 34296 1 137 . 1 1 12 12 DC H2' H 1 1.970 0.00 . 1 . . . . A 12 DC H2' . 34296 1 138 . 1 1 12 12 DC H2'' H 1 2.369 0.00 . 1 . . . . A 12 DC H2'' . 34296 1 139 . 1 1 12 12 DC H3' H 1 4.824 0.00 . 1 . . . . A 12 DC H3' . 34296 1 140 . 1 1 12 12 DC H4' H 1 4.116 0.00 . 1 . . . . A 12 DC H4' . 34296 1 141 . 1 1 12 12 DC H5 H 1 5.620 0.00 . 1 . . . . A 12 DC H5 . 34296 1 142 . 1 1 12 12 DC H6 H 1 7.418 0.00 . 1 . . . . A 12 DC H6 . 34296 1 143 . 1 1 12 12 DC H41 H 1 8.557 0.00 . 1 . . . . A 12 DC H41 . 34296 1 144 . 1 1 12 12 DC H42 H 1 6.912 0.00 . 1 . . . . A 12 DC H42 . 34296 1 145 . 1 1 13 13 DG H1' H 1 6.160 0.00 . 1 . . . . A 13 DG H1' . 34296 1 146 . 1 1 13 13 DG H2' H 1 2.369 0.00 . 1 . . . . A 13 DG H2' . 34296 1 147 . 1 1 13 13 DG H2'' H 1 2.601 0.00 . 1 . . . . A 13 DG H2'' . 34296 1 148 . 1 1 13 13 DG H3' H 1 4.681 0.00 . 1 . . . . A 13 DG H3' . 34296 1 149 . 1 1 13 13 DG H4' H 1 4.181 0.00 . 1 . . . . A 13 DG H4' . 34296 1 150 . 1 1 13 13 DG H8 H 1 7.940 0.00 . 1 . . . . A 13 DG H8 . 34296 1 151 . 2 1 2 2 DC H1' H 1 5.767 0.00 . 1 . . . . B 14 DC H1' . 34296 1 152 . 2 1 2 2 DC H2' H 1 1.988 0.00 . 1 . . . . B 14 DC H2' . 34296 1 153 . 2 1 2 2 DC H2'' H 1 2.441 0.00 . 1 . . . . B 14 DC H2'' . 34296 1 154 . 2 1 2 2 DC H3' H 1 4.732 0.00 . 1 . . . . B 14 DC H3' . 34296 1 155 . 2 1 2 2 DC H4' H 1 4.077 0.00 . 1 . . . . B 14 DC H4' . 34296 1 156 . 2 1 2 2 DC H5 H 1 5.928 0.00 . 1 . . . . B 14 DC H5 . 34296 1 157 . 2 1 2 2 DC H6 H 1 7.659 0.00 . 1 . . . . B 14 DC H6 . 34296 1 158 . 2 1 3 3 DG H1 H 1 12.815 0.00 . 1 . . . . B 15 DG H1 . 34296 1 159 . 2 1 3 3 DG H1' H 1 5.678 0.00 . 1 . . . . B 15 DG H1' . 34296 1 160 . 2 1 3 3 DG H2' H 1 2.775 0.00 . 1 . . . . B 15 DG H2' . 34296 1 161 . 2 1 3 3 DG H2'' H 1 2.893 0.00 . 1 . . . . B 15 DG H2'' . 34296 1 162 . 2 1 3 3 DG H3' H 1 5.049 0.00 . 1 . . . . B 15 DG H3' . 34296 1 163 . 2 1 3 3 DG H4' H 1 4.372 0.00 . 1 . . . . B 15 DG H4' . 34296 1 164 . 2 1 3 3 DG H8 H 1 8.011 0.00 . 1 . . . . B 15 DG H8 . 34296 1 165 . 2 1 4 4 DA H1' H 1 6.335 0.00 . 1 . . . . B 16 DA H1' . 34296 1 166 . 2 1 4 4 DA H2 H 1 7.899 0.00 . 1 . . . . B 16 DA H2 . 34296 1 167 . 2 1 4 4 DA H2' H 1 2.712 0.00 . 1 . . . . B 16 DA H2' . 34296 1 168 . 2 1 4 4 DA H2'' H 1 2.993 0.00 . 1 . . . . B 16 DA H2'' . 34296 1 169 . 2 1 4 4 DA H3' H 1 5.109 0.00 . 1 . . . . B 16 DA H3' . 34296 1 170 . 2 1 4 4 DA H4' H 1 4.512 0.00 . 1 . . . . B 16 DA H4' . 34296 1 171 . 2 1 4 4 DA H8 H 1 8.329 0.00 . 1 . . . . B 16 DA H8 . 34296 1 172 . 2 1 5 5 DT H1' H 1 5.636 0.00 . 1 . . . . B 17 DT H1' . 34296 1 173 . 2 1 5 5 DT H2' H 1 2.259 0.00 . 1 . . . . B 17 DT H2' . 34296 1 174 . 2 1 5 5 DT H2'' H 1 2.385 0.00 . 1 . . . . B 17 DT H2'' . 34296 1 175 . 2 1 5 5 DT H3 H 1 13.522 0.00 . 1 . . . . B 17 DT H3 . 34296 1 176 . 2 1 5 5 DT H3' H 1 4.934 0.00 . 1 . . . . B 17 DT H3' . 34296 1 177 . 2 1 5 5 DT H4' H 1 4.148 0.00 . 1 . . . . B 17 DT H4' . 34296 1 178 . 2 1 5 5 DT H6 H 1 7.283 0.00 . 1 . . . . B 17 DT H6 . 34296 1 179 . 2 1 5 5 DT H71 H 1 1.527 0.00 . 1 . . . . B 17 DT H71 . 34296 1 180 . 2 1 5 5 DT H72 H 1 1.527 0.00 . 1 . . . . B 17 DT H72 . 34296 1 181 . 2 1 5 5 DT H73 H 1 1.527 0.00 . 1 . . . . B 17 DT H73 . 34296 1 182 . 2 1 6 6 DG H1 H 1 12.754 0.00 . 1 . . . . B 18 DG H1 . 34296 1 183 . 2 1 6 6 DG H1' H 1 5.796 0.00 . 1 . . . . B 18 DG H1' . 34296 1 184 . 2 1 6 6 DG H2' H 1 2.654 0.00 . 1 . . . . B 18 DG H2' . 34296 1 185 . 2 1 6 6 DG H2'' H 1 2.654 0.00 . 1 . . . . B 18 DG H2'' . 34296 1 186 . 2 1 6 6 DG H3' H 1 5.005 0.00 . 1 . . . . B 18 DG H3' . 34296 1 187 . 2 1 6 6 DG H4' H 1 4.273 0.00 . 1 . . . . B 18 DG H4' . 34296 1 188 . 2 1 6 6 DG H8 H 1 8.018 0.00 . 1 . . . . B 18 DG H8 . 34296 1 189 . 2 1 6 6 DG H21 H 1 8.561 0.00 . 1 . . . . B 18 DG H21 . 34296 1 190 . 2 1 6 6 DG H22 H 1 7.317 0.00 . 1 . . . . B 18 DG H22 . 34296 1 191 . 2 1 7 7 DT H1' H 1 5.215 0.00 . 1 . . . . B 19 DT H1' . 34296 1 192 . 2 1 7 7 DT H2' H 1 1.711 0.00 . 1 . . . . B 19 DT H2' . 34296 1 193 . 2 1 7 7 DT H2'' H 1 2.242 0.00 . 1 . . . . B 19 DT H2'' . 34296 1 194 . 2 1 7 7 DT H3 H 1 12.750 0.00 . 1 . . . . B 19 DT H3 . 34296 1 195 . 2 1 7 7 DT H3' H 1 4.627 0.00 . 1 . . . . B 19 DT H3' . 34296 1 196 . 2 1 7 7 DT H4' H 1 2.062 0.00 . 1 . . . . B 19 DT H4' . 34296 1 197 . 2 1 7 7 DT H6 H 1 6.985 0.00 . 1 . . . . B 19 DT H6 . 34296 1 198 . 2 1 7 7 DT H71 H 1 1.454 0.00 . 1 . . . . B 19 DT H71 . 34296 1 199 . 2 1 7 7 DT H72 H 1 1.454 0.00 . 1 . . . . B 19 DT H72 . 34296 1 200 . 2 1 7 7 DT H73 H 1 1.454 0.00 . 1 . . . . B 19 DT H73 . 34296 1 201 . 2 1 8 8 DA H1' H 1 5.526 0.00 . 1 . . . . B 20 DA H1' . 34296 1 202 . 2 1 8 8 DA H2 H 1 8.030 0.00 . 1 . . . . B 20 DA H2 . 34296 1 203 . 2 1 8 8 DA H2' H 1 2.191 0.00 . 1 . . . . B 20 DA H2' . 34296 1 204 . 2 1 8 8 DA H2'' H 1 2.709 0.00 . 1 . . . . B 20 DA H2'' . 34296 1 205 . 2 1 8 8 DA H3' H 1 4.667 0.00 . 1 . . . . B 20 DA H3' . 34296 1 206 . 2 1 8 8 DA H4' H 1 2.645 0.00 . 1 . . . . B 20 DA H4' . 34296 1 207 . 2 1 8 8 DA H8 H 1 8.151 0.00 . 1 . . . . B 20 DA H8 . 34296 1 208 . 2 1 8 8 DA H61 H 1 8.642 0.00 . 1 . . . . B 20 DA H61 . 34296 1 209 . 2 1 8 8 DA H62 H 1 5.570 0.00 . 1 . . . . B 20 DA H62 . 34296 1 210 . 2 1 9 9 DC H1' H 1 5.319 0.00 . 1 . . . . B 21 DC H1' . 34296 1 211 . 2 1 9 9 DC H2' H 1 1.486 0.00 . 1 . . . . B 21 DC H2' . 34296 1 212 . 2 1 9 9 DC H2'' H 1 2.294 0.00 . 1 . . . . B 21 DC H2'' . 34296 1 213 . 2 1 9 9 DC H3' H 1 4.549 0.00 . 1 . . . . B 21 DC H3' . 34296 1 214 . 2 1 9 9 DC H4' H 1 2.297 0.00 . 1 . . . . B 21 DC H4' . 34296 1 215 . 2 1 9 9 DC H5 H 1 5.246 0.00 . 1 . . . . B 21 DC H5 . 34296 1 216 . 2 1 9 9 DC H6 H 1 6.853 0.00 . 1 . . . . B 21 DC H6 . 34296 1 217 . 2 1 9 9 DC H41 H 1 8.703 0.00 . 1 . . . . B 21 DC H41 . 34296 1 218 . 2 1 9 9 DC H42 H 1 6.432 0.00 . 1 . . . . B 21 DC H42 . 34296 1 219 . 2 1 10 10 DA H1' H 1 5.446 0.00 . 1 . . . . B 22 DA H1' . 34296 1 220 . 2 1 10 10 DA H2 H 1 7.728 0.00 . 1 . . . . B 22 DA H2 . 34296 1 221 . 2 1 10 10 DA H2' H 1 2.157 0.00 . 1 . . . . B 22 DA H2' . 34296 1 222 . 2 1 10 10 DA H2'' H 1 2.488 0.00 . 1 . . . . B 22 DA H2'' . 34296 1 223 . 2 1 10 10 DA H3' H 1 4.634 0.00 . 1 . . . . B 22 DA H3' . 34296 1 224 . 2 1 10 10 DA H4' H 1 2.682 0.00 . 1 . . . . B 22 DA H4' . 34296 1 225 . 2 1 10 10 DA H8 H 1 8.266 0.00 . 1 . . . . B 22 DA H8 . 34296 1 226 . 2 1 11 11 DT H1' H 1 5.745 0.00 . 1 . . . . B 23 DT H1' . 34296 1 227 . 2 1 11 11 DT H2' H 1 1.837 0.00 . 1 . . . . B 23 DT H2' . 34296 1 228 . 2 1 11 11 DT H2'' H 1 2.103 0.00 . 1 . . . . B 23 DT H2'' . 34296 1 229 . 2 1 11 11 DT H3 H 1 13.819 0.00 . 1 . . . . B 23 DT H3 . 34296 1 230 . 2 1 11 11 DT H3' H 1 4.771 0.00 . 1 . . . . B 23 DT H3' . 34296 1 231 . 2 1 11 11 DT H4' H 1 3.785 0.00 . 1 . . . . B 23 DT H4' . 34296 1 232 . 2 1 11 11 DT H6 H 1 6.961 0.00 . 1 . . . . B 23 DT H6 . 34296 1 233 . 2 1 11 11 DT H71 H 1 1.369 0.00 . 1 . . . . B 23 DT H71 . 34296 1 234 . 2 1 11 11 DT H72 H 1 1.369 0.00 . 1 . . . . B 23 DT H72 . 34296 1 235 . 2 1 11 11 DT H73 H 1 1.369 0.00 . 1 . . . . B 23 DT H73 . 34296 1 236 . 2 1 12 12 DC H1' H 1 5.510 0.00 . 1 . . . . B 24 DC H1' . 34296 1 237 . 2 1 12 12 DC H2' H 1 2.095 0.00 . 1 . . . . B 24 DC H2' . 34296 1 238 . 2 1 12 12 DC H2'' H 1 2.318 0.00 . 1 . . . . B 24 DC H2'' . 34296 1 239 . 2 1 12 12 DC H3' H 1 4.781 0.00 . 1 . . . . B 24 DC H3' . 34296 1 240 . 2 1 12 12 DC H4' H 1 4.117 0.00 . 1 . . . . B 24 DC H4' . 34296 1 241 . 2 1 12 12 DC H5 H 1 5.661 0.00 . 1 . . . . B 24 DC H5 . 34296 1 242 . 2 1 12 12 DC H6 H 1 7.470 0.00 . 1 . . . . B 24 DC H6 . 34296 1 243 . 2 1 12 12 DC H41 H 1 8.633 0.00 . 1 . . . . B 24 DC H41 . 34296 1 244 . 2 1 12 12 DC H42 H 1 6.953 0.00 . 1 . . . . B 24 DC H42 . 34296 1 245 . 2 1 13 13 DG H1' H 1 6.189 0.00 . 1 . . . . B 25 DG H1' . 34296 1 246 . 2 1 13 13 DG H2' H 1 2.403 0.00 . 1 . . . . B 25 DG H2' . 34296 1 247 . 2 1 13 13 DG H2'' H 1 2.629 0.00 . 1 . . . . B 25 DG H2'' . 34296 1 248 . 2 1 13 13 DG H3' H 1 4.684 0.00 . 1 . . . . B 25 DG H3' . 34296 1 249 . 2 1 13 13 DG H4' H 1 4.171 0.00 . 1 . . . . B 25 DG H4' . 34296 1 250 . 2 1 13 13 DG H8 H 1 7.952 0.00 . 1 . . . . B 25 DG H8 . 34296 1 stop_ save_