data_15613 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15613 _Entry.Title ; SOLUTION STRUCTURE OF THE BIS-C2-2-NAPHTHYLPYRROLO[2,1-c][1,4]BENZODIAZEPINE (DA046) DNA ADDUCT: THE MOLECULAR BASIS FOR DNA HELIX STABILIZATION. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-01-02 _Entry.Accession_date 2008-01-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dyeison Antonow . . . 15613 2 Teresa Barata . . . 15613 3 Terence Jenkins . C. . 15613 4 Gary Parkinson . N. . 15613 5 Philip Howard . W. . 15613 6 David Thurston . E. . 15613 7 Mire Zloh . . . 15613 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15613 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 138 15613 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2011-10-12 2008-01-02 update BMRB 'update ligand saveframes' 15613 2 . . 2010-07-16 2008-01-02 update BMRB 'update DNA residue label to two-letter code' 15613 1 . . 2008-06-26 2008-01-02 original author 'original release' 15613 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K4L 'BMRB Entry Tracking System' 15613 stop_ save_ ############### # Citations # ############### save_entry_citation1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation1 _Citation.Entry_ID 15613 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17397227 _Citation.Full_citation . _Citation.Title 'Parallel Synthesis of a Novel C2-Aryl Pyrrolo[2,1-c][1,4]benzodiazepine (PBD) Library' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Comb. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 437 _Citation.Page_last 445 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Dyeison Antonow . . . 15613 1 2 Nectaroula Cooper . . . 15613 1 3 Philip Howard . W. . 15613 1 4 David Thurston . E. . 15613 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID anticancer 15613 1 Pyrrolo[2,1-c][1,4]benzodiazepine 15613 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15613 _Assembly.ID 1 _Assembly.Name 5'-D(*(DA)P*(DA)P*(DT)P*(DC)P*(DT)P*(DT)P*(DT)P*(DA)P*(DA)P*(DA)P*(DG)P*(DA)P*(DT)P*(DT))-3' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 'DNA (5'-D(*(DA)P*(DA)P*(DT)P*(DC)P*(DT)P*(DT)P*(DT)P*(DA)P*(DA)P*(DA)P*(DG)P*(DA)P*(DT)P*(DT))-3')_1' 1 $DNA_AATCTTTAAAGATT A . yes native no no . . . 15613 1 2 'DNA (5'-D(*(DA)P*(DA)P*(DT)P*(DC)P*(DT)P*(DT)P*(DT)P*(DA)P*(DA)P*(DA)P*(DG)P*(DA)P*(DT)P*(DT))-3')_2' 1 $DNA_AATCTTTAAAGATT B . yes native no no . . . 15613 1 3 PZD_1 2 $PZD C . yes native no no . . . 15613 1 4 PZD_2 2 $PZD D . yes native no no . . . 15613 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_AATCTTTAAAGATT _Entity.Sf_category entity _Entity.Sf_framecode DNA_AATCTTTAAAGATT _Entity.Entry_ID 15613 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_AATCTTTAAAGATT _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 AATCTTTAAAGATT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2338.598 _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 . DA . 15613 1 2 . DA . 15613 1 3 . DT . 15613 1 4 . DC . 15613 1 5 . DT . 15613 1 6 . DT . 15613 1 7 . DT . 15613 1 8 . DA . 15613 1 9 . DA . 15613 1 10 . DA . 15613 1 11 . DG . 15613 1 12 . DA . 15613 1 13 . DT . 15613 1 14 . DT . 15613 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DA 1 1 15613 1 . DA 2 2 15613 1 . DT 3 3 15613 1 . DC 4 4 15613 1 . DT 5 5 15613 1 . DT 6 6 15613 1 . DT 7 7 15613 1 . DA 8 8 15613 1 . DA 9 9 15613 1 . DA 10 10 15613 1 . DG 11 11 15613 1 . DA 12 12 15613 1 . DT 13 13 15613 1 . DT 14 14 15613 1 stop_ save_ save_PZD _Entity.Sf_category entity _Entity.Sf_framecode PZD _Entity.Entry_ID 15613 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PZD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PZD _Entity.Nonpolymer_comp_label $chem_comp_PZD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PZD . 15613 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 15613 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_AATCTTTAAAGATT . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15613 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 15613 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_AATCTTTAAAGATT . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . ; The 14-mer nucleotide sequence AATCTTTAAAGATT was synthesised using a Applied Biosystems 391 DNA synthesizer using solid-phase -cyanoethylphosphoramidite synthetic protocol. The 5 -dimethoxytritylated oligonucleotide was removed from the synthesis column and treated with concentrated ammonium (10 ml) at 60 C for over 16 h. The DNA sequence was purified by solid-phase HPLC (BioCad Sprint, flux 4 mL/min using a R3 Column, 10 x 100 mm) at room temperature, and the column had been previously equilibrated with buffer A (3 column volumes (CV), 100 mM ammonium acetate; pH 10.0). For the double helix formation, the self-complementary DNA strands were re-suspended in 90% H2O:10% 2H2O buffer solution (500 L, [sodium phosphate 10 mM:sodium chloride 100 mM], pH 6.85) and heated at 65 C for 5 min in a water bath. The solution was allowed to slowly (16 h) cool down to 25 C. This procedure was repeated to insure proper annealing. ; . . 15613 1 2 2 $PZD . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'See: Antonow, D., Cooper, N., Howard, P. W. & Thurston, D. E. (2007). Parallel Synthesis of a Novel C2-Aryl Pyrrolo[2,1-c][1,4]benzodiazepine (PBD) Library. Journal of Combinatorial Chemistry 9, 437-445.' . . 15613 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PZD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PZD _Chem_comp.Entry_ID 15613 _Chem_comp.ID PZD _Chem_comp.Provenance . _Chem_comp.Name (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PZD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2008-06-16 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PZD _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C24 H22 N2 O3' _Chem_comp.Formula_weight 386.443 _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 2K4L _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 12 15:58:28 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COc1cc2c(cc1OC)NCC3CC(=CN3C2=O)c4ccc5ccccc5c4 SMILES 'OpenEye OEToolkits' 1.5.0 15613 PZD COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4ccc5ccccc5c4 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15613 PZD COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4 SMILES_CANONICAL CACTVS 3.341 15613 PZD COc1cc2NC[CH]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4 SMILES CACTVS 3.341 15613 PZD InChI=1S/C24H22N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-12,14,19,25H,10,13H2,1-2H3/t19-/m0/s1 InChI InChI 1.03 15613 PZD O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccccc3cc4)C5 SMILES ACDLabs 10.04 15613 PZD QCHVNYAXOGUSSL-IBGZPJMESA-N InChIKey InChI 1.03 15613 PZD 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 (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one 'SYSTEMATIC NAME' ACDLabs 10.04 15613 PZD (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15613 PZD 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 C1A . C1A . . C . . N 0 . . . . yes no . . . . 7.658 . 35.583 . -8.087 . -5.184 0.689 0.130 1 . 15613 PZD C2A . C2A . . C . . N 0 . . . . yes no . . . . 8.153 . 35.210 . -6.835 . -5.061 -0.697 0.012 2 . 15613 PZD C3A . C3A . . C . . N 0 . . . . yes no . . . . 7.519 . 34.209 . -6.141 . -3.848 -1.250 -0.364 3 . 15613 PZD C4A . C4A . . C . . N 0 . . . . yes no . . . . 6.388 . 33.557 . -6.659 . -2.781 -0.392 -0.597 4 . 15613 PZD C5A . C5A . . C . . N 0 . . . . yes no . . . . 5.911 . 33.945 . -7.904 . -2.866 0.972 -0.411 5 . 15613 PZD C6A . C6A . . C . . N 0 . . . . yes no . . . . 6.560 . 34.953 . -8.594 . -4.102 1.528 -0.081 6 . 15613 PZD C7A . C7A . . C . . N 0 . . . . no no . . . . 5.771 . 32.477 . -5.827 . -1.457 -0.874 -1.100 7 . 15613 PZD N1A . N1A . . N . . N 0 . . . . no no . . . . 4.980 . 31.540 . -6.468 . -0.367 -0.443 -0.400 8 . 15613 PZD C8A . C8A . . C . . S 0 . . . . no no . . . . 5.058 . 31.082 . -7.874 . -0.575 0.183 0.941 9 . 15613 PZD C10 . C10 . . C . . N 0 . . . . no no . . . . 3.957 . 30.815 . -5.824 . 0.962 -0.551 -0.663 10 . 15613 PZD C11 . C11 . . C . . N 0 . . . . no no . . . . 3.596 . 29.743 . -6.522 . 1.728 -0.289 0.395 11 . 15613 PZD C12 . C12 . . C . . N 0 . . . . no no . . . . 4.224 . 29.799 . -7.902 . 0.841 0.090 1.560 12 . 15613 PZD O1A . O1A . . O . . N 0 . . . . no no . . . . 5.951 . 32.420 . -4.616 . -1.359 -1.601 -2.070 13 . 15613 PZD C13 . C13 . . C . . N 0 . . . . yes no . . . . 1.848 . 26.413 . -6.608 . 5.347 0.446 -0.313 14 . 15613 PZD C14 . C14 . . C . . N 0 . . . . yes no . . . . 1.155 . 26.414 . -5.368 . 5.978 -0.520 0.512 15 . 15613 PZD C15 . C15 . . C . . N 0 . . . . yes no . . . . 0.357 . 25.291 . -5.016 . 7.380 -0.584 0.547 16 . 15613 PZD C16 . C16 . . C . . N 0 . . . . yes no . . . . 0.253 . 24.220 . -5.856 . 8.114 0.280 -0.208 17 . 15613 PZD C17 . C17 . . C . . N 0 . . . . yes no . . . . 0.944 . 24.215 . -7.096 . 7.495 1.230 -1.018 18 . 15613 PZD C18 . C18 . . C . . N 0 . . . . yes no . . . . 1.718 . 25.278 . -7.462 . 6.139 1.321 -1.078 19 . 15613 PZD C19 . C19 . . C . . N 0 . . . . yes no . . . . 2.646 . 27.544 . -6.957 . 3.947 0.517 -0.347 20 . 15613 PZD C20 . C20 . . C . . N 0 . . . . yes no . . . . 2.759 . 28.622 . -6.124 . 3.201 -0.358 0.426 21 . 15613 PZD C21 . C21 . . C . . N 0 . . . . yes no . . . . 2.056 . 28.610 . -4.874 . 3.839 -1.313 1.240 22 . 15613 PZD C22 . C22 . . C . . N 0 . . . . yes no . . . . 1.288 . 27.550 . -4.515 . 5.193 -1.399 1.281 23 . 15613 PZD O2A . O2A . . O . . N 0 . . . . no no . . . . 9.166 . 35.906 . -6.250 . -6.129 -1.501 0.265 24 . 15613 PZD C23 . C23 . . C . . N 0 . . . . no no . . . . 8.760 . 37.178 . -5.702 . -5.929 -2.909 0.124 25 . 15613 PZD O3A . O3A . . O . . N 0 . . . . no no . . . . 8.275 . 36.620 . -8.712 . -6.389 1.225 0.454 26 . 15613 PZD C24 . C24 . . C . . N 0 . . . . no no . . . . 7.481 . 37.595 . -9.400 . -6.458 2.649 0.561 27 . 15613 PZD C9A . C9A . . C . . N 0 . . . . no no . . . . 4.498 . 32.118 . -8.842 . -0.766 1.750 0.676 28 . 15613 PZD N2A . N2A . . N . . N 0 . . . . no no . . . . 4.741 . 33.448 . -8.441 . -1.735 1.744 -0.459 29 . 15613 PZD H8A . H8A . . H . . N 0 . . . . no no . . . . 6.098 . 30.920 . -8.193 . -1.362 -0.280 1.536 30 . 15613 PZD H24 . H24 . . H . . N 0 . . . . no no . . . . 8.026 . 37.952 . -10.286 . -7.474 2.944 0.824 31 . 15613 PZD H24A . H24A . . H . . N 0 . . . . no no . . . . 7.278 . 38.443 . -8.729 . -5.769 2.988 1.335 32 . 15613 PZD H24B . H24B . . H . . N 0 . . . . no no . . . . 6.530 . 37.139 . -9.713 . -6.184 3.099 -0.393 33 . 15613 PZD H23 . H23 . . H . . N 0 . . . . no no . . . . 9.519 . 37.938 . -5.939 . -5.147 -3.235 0.810 34 . 15613 PZD H23A . H23A . . H . . N 0 . . . . no no . . . . 7.795 . 37.474 . -6.139 . -6.856 -3.433 0.355 35 . 15613 PZD H23B . H23B . . H . . N 0 . . . . no no . . . . 8.657 . 37.091 . -4.610 . -5.630 -3.132 -0.900 36 . 15613 PZD H3A . H3A . . H . . N 0 . . . . no no . . . . 7.899 . 33.916 . -5.174 . -3.735 -2.319 -0.472 37 . 15613 PZD H6A . H6A . . H . . N 0 . . . . no no . . . . 6.186 . 35.250 . -9.563 . -4.213 2.599 0.008 38 . 15613 PZD H16 . H16 . . H . . N 0 . . . . no no . . . . -0.357 . 23.374 . -5.576 . 9.193 0.228 -0.178 39 . 15613 PZD H22 . H22 . . H . . N 0 . . . . no no . . . . 0.769 . 27.567 . -3.568 . 5.668 -2.137 1.910 40 . 15613 PZD H15 . H15 . . H . . N 0 . . . . no no . . . . -0.172 . 25.285 . -4.075 . 7.875 -1.314 1.170 41 . 15613 PZD H17 . H17 . . H . . N 0 . . . . no no . . . . 0.857 . 23.364 . -7.755 . 8.101 1.903 -1.607 42 . 15613 PZD H18 . H18 . . H . . N 0 . . . . no no . . . . 2.238 . 25.260 . -8.409 . 5.672 2.062 -1.711 43 . 15613 PZD H21 . H21 . . H . . N 0 . . . . no no . . . . 2.139 . 29.457 . -4.209 . 3.243 -1.988 1.836 44 . 15613 PZD H19 . H19 . . H . . N 0 . . . . no no . . . . 3.172 . 27.548 . -7.900 . 3.454 1.249 -0.971 45 . 15613 PZD H10 . H10 . . H . . N 0 . . . . no no . . . . 3.519 . 31.097 . -4.878 . 1.357 -0.821 -1.631 46 . 15613 PZD H12 . H12 . . H . . N 0 . . . . no no . . . . 4.828 . 28.908 . -8.128 . 1.142 1.053 1.971 47 . 15613 PZD H12A . H12A . . H . . N 0 . . . . no no . . . . 3.458 . 29.836 . -8.690 . 0.872 -0.681 2.330 48 . 15613 PZD H9A . H9A . . H . . N 0 . . . . no no . . . . 4.972 . 31.963 . -9.823 . -1.191 2.245 1.549 49 . 15613 PZD HN2A . HN2A . . H . . N 0 . . . . no no . . . . 4.056 . 33.618 . -7.733 . -1.562 2.294 -1.239 50 . 15613 PZD H9AA . H9AA . . H . . N 0 . . . . no no . . . . 3.407 . 31.980 . -8.873 . 0.175 2.215 0.384 51 . 15613 PZD 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 O3A C1A no N 1 . 15613 PZD 2 . DOUB C6A C1A yes N 2 . 15613 PZD 3 . SING C1A C2A yes N 3 . 15613 PZD 4 . SING C2A O2A no N 4 . 15613 PZD 5 . DOUB C2A C3A yes N 5 . 15613 PZD 6 . SING C4A C3A yes N 6 . 15613 PZD 7 . SING C3A H3A no N 7 . 15613 PZD 8 . DOUB C5A C4A yes N 8 . 15613 PZD 9 . SING C4A C7A no N 9 . 15613 PZD 10 . SING C6A C5A yes N 10 . 15613 PZD 11 . SING N2A C5A no N 11 . 15613 PZD 12 . SING H6A C6A no N 12 . 15613 PZD 13 . SING N1A C7A no N 13 . 15613 PZD 14 . DOUB C7A O1A no N 14 . 15613 PZD 15 . SING C8A N1A no N 15 . 15613 PZD 16 . SING N1A C10 no N 16 . 15613 PZD 17 . SING C9A C8A no N 17 . 15613 PZD 18 . SING H8A C8A no N 18 . 15613 PZD 19 . SING C12 C8A no N 19 . 15613 PZD 20 . DOUB C11 C10 no N 20 . 15613 PZD 21 . SING C10 H10 no N 21 . 15613 PZD 22 . SING C12 C11 no N 22 . 15613 PZD 23 . SING C11 C20 no N 23 . 15613 PZD 24 . SING H12A C12 no N 24 . 15613 PZD 25 . SING H12 C12 no N 25 . 15613 PZD 26 . DOUB C18 C13 yes N 26 . 15613 PZD 27 . SING C19 C13 yes N 27 . 15613 PZD 28 . SING C13 C14 yes N 28 . 15613 PZD 29 . DOUB C14 C15 yes N 29 . 15613 PZD 30 . SING C14 C22 yes N 30 . 15613 PZD 31 . SING C16 C15 yes N 31 . 15613 PZD 32 . SING C15 H15 no N 32 . 15613 PZD 33 . DOUB C17 C16 yes N 33 . 15613 PZD 34 . SING C16 H16 no N 34 . 15613 PZD 35 . SING H17 C17 no N 35 . 15613 PZD 36 . SING C18 C17 yes N 36 . 15613 PZD 37 . SING H18 C18 no N 37 . 15613 PZD 38 . SING H19 C19 no N 38 . 15613 PZD 39 . DOUB C19 C20 yes N 39 . 15613 PZD 40 . SING C20 C21 yes N 40 . 15613 PZD 41 . DOUB C21 C22 yes N 41 . 15613 PZD 42 . SING C21 H21 no N 42 . 15613 PZD 43 . SING C22 H22 no N 43 . 15613 PZD 44 . SING O2A C23 no N 44 . 15613 PZD 45 . SING H23B C23 no N 45 . 15613 PZD 46 . SING C23 H23 no N 46 . 15613 PZD 47 . SING C23 H23A no N 47 . 15613 PZD 48 . SING C24 O3A no N 48 . 15613 PZD 49 . SING H24A C24 no N 49 . 15613 PZD 50 . SING C24 H24 no N 50 . 15613 PZD 51 . SING C24 H24B no N 51 . 15613 PZD 52 . SING H9A C9A no N 52 . 15613 PZD 53 . SING C9A N2A no N 53 . 15613 PZD 54 . SING C9A H9AA no N 54 . 15613 PZD 55 . SING HN2A N2A no N 55 . 15613 PZD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15613 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The 0.68 mM DNA solution was incubated with PZD(7.5 mg as a slurry) at room temperature for 48 h under gentle shaking. The excess PZD was removed by filtration (Millipore 25 mm syringe filters, 0.45 m pore size) and the filtrated was collected in the NMR tube. This purification method was verified by repeating the procedure with PZD in D2O ,where filtrate showed no peaks even with higher number of scans (1048).' _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(*(DA)P*(DA)P*(DT)P*(DC)P*(DT)P*(DT)P*(DT)P*(DA)P*(DA)P*(DA)P*(DG)P*(DA)P*(DT)P*(DT))-3')' 'natural abundance' . . 1 $DNA_AATCTTTAAAGATT . . 0.68 . . mM . . . . 15613 1 2 PZD_1 . . . 2 $PZD . . 0.68 . . mM . . . . 15613 1 3 'sodium phosphate' . . . . . . . 10 . . mM . . . . 15613 1 4 'sodium chloride' . . . . . . . 100 . . mM . . . . 15613 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15613 1 6 H2O . . . . . . . 90 . . % . . . . 15613 1 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 15613 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 130 . mM 15613 1 pH 6.85 . pH 15613 1 pressure 1 . atm 15613 1 temperature 298 . K 15613 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15613 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.16 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15613 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15613 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15613 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15613 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15613 2 processing 15613 2 stop_ save_ save_AMIX _Software.Sf_category software _Software.Sf_framecode AMIX _Software.Entry_ID 15613 _Software.ID 3 _Software.Name AMIX _Software.Version 3.5.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15613 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15613 3 'peak picking' 15613 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15613 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15613 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 15613 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 15613 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15613 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15613 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15613 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15613 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15613 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15613 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 TOCSY' . . . 15613 1 3 '2D 1H-1H NOESY' . . . 15613 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 $AMIX . . 15613 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DA H1' H 1 5.88 . . . . . . . 1 A H1' . 15613 1 2 . 1 1 1 1 DA H2 H 1 7.5 . . . . . . . 1 A H2 . 15613 1 3 . 1 1 1 1 DA H2' H 1 2.5 . . . . . . . 1 A H2' . 15613 1 4 . 1 1 1 1 DA H2'' H 1 2.71 . . . . . . . 1 A H2'' . 15613 1 5 . 1 1 1 1 DA H3' H 1 4.79 . . . . . . . 1 A H3' . 15613 1 6 . 1 1 1 1 DA H4' H 1 4.11 . . . . . . . 1 A H4' . 15613 1 7 . 1 1 1 1 DA H8 H 1 8.03 . . . . . . . 1 A H8 . 15613 1 8 . 1 1 2 2 DA H1' H 1 6.21 . . . . . . . 2 A H1' . 15613 1 9 . 1 1 2 2 DA H2 H 1 7.48 . . . . . . . 2 A H2 . 15613 1 10 . 1 1 2 2 DA H2' H 1 2.6 . . . . . . . 2 A H2' . 15613 1 11 . 1 1 2 2 DA H2'' H 1 2.91 . . . . . . . 2 A H2'' . 15613 1 12 . 1 1 2 2 DA H3' H 1 4.8 . . . . . . . 2 A H3' . 15613 1 13 . 1 1 2 2 DA H4' H 1 4.41 . . . . . . . 2 A H4' . 15613 1 14 . 1 1 2 2 DA H8 H 1 8.18 . . . . . . . 2 A H8 . 15613 1 15 . 1 1 3 3 DT H3 H 1 13.59 . . . . . . . 3 T NH . 15613 1 16 . 1 1 3 3 DT H1' H 1 5.82 . . . . . . . 3 T H1' . 15613 1 17 . 1 1 3 3 DT H2' H 1 1.97 . . . . . . . 3 T H2' . 15613 1 18 . 1 1 3 3 DT H2'' H 1 2.41 . . . . . . . 3 T H2'' . 15613 1 19 . 1 1 3 3 DT H3' H 1 4.75 . . . . . . . 3 T H3' . 15613 1 20 . 1 1 3 3 DT H4' H 1 4.15 . . . . . . . 3 T H4' . 15613 1 21 . 1 1 3 3 DT H6 H 1 7.03 . . . . . . . 3 T H6 . 15613 1 22 . 1 1 3 3 DT H71 H 1 1.3 . . . . . . . 3 T H7 . 15613 1 23 . 1 1 3 3 DT H72 H 1 1.3 . . . . . . . 3 T H7 . 15613 1 24 . 1 1 3 3 DT H73 H 1 1.3 . . . . . . . 3 T H7 . 15613 1 25 . 1 1 4 4 DC H1' H 1 6.27 . . . . . . . 4 C H1' . 15613 1 26 . 1 1 4 4 DC H2' H 1 1.93 . . . . . . . 4 C H2' . 15613 1 27 . 1 1 4 4 DC H2'' H 1 2.43 . . . . . . . 4 C H2'' . 15613 1 28 . 1 1 4 4 DC H3' H 1 4.8 . . . . . . . 4 C H3' . 15613 1 29 . 1 1 4 4 DC H4' H 1 3.98 . . . . . . . 4 C H4' . 15613 1 30 . 1 1 4 4 DC H5 H 1 5.32 . . . . . . . 4 C H5 . 15613 1 31 . 1 1 4 4 DC H6 H 1 7.4 . . . . . . . 4 C H6 . 15613 1 32 . 1 1 4 4 DC H41 H 1 6.42 . . . . . . . 4 C H41 . 15613 1 33 . 1 1 5 5 DT H3 H 1 14 . . . . . . . 5 T NH . 15613 1 34 . 1 1 5 5 DT H1' H 1 5.51 . . . . . . . 5 T H1' . 15613 1 35 . 1 1 5 5 DT H2' H 1 1.9 . . . . . . . 5 T H2' . 15613 1 36 . 1 1 5 5 DT H2'' H 1 1.93 . . . . . . . 5 T H2'' . 15613 1 37 . 1 1 5 5 DT H3' H 1 4.82 . . . . . . . 5 T H3' . 15613 1 38 . 1 1 5 5 DT H4' H 1 4.18 . . . . . . . 5 T H4' . 15613 1 39 . 1 1 5 5 DT H5' H 1 3.67 . . . . . . . 5 T H5' . 15613 1 40 . 1 1 5 5 DT H6 H 1 7.18 . . . . . . . 5 T H6 . 15613 1 41 . 1 1 5 5 DT H71 H 1 1.51 . . . . . . . 5 T H7 . 15613 1 42 . 1 1 5 5 DT H72 H 1 1.51 . . . . . . . 5 T H7 . 15613 1 43 . 1 1 5 5 DT H73 H 1 1.51 . . . . . . . 5 T H7 . 15613 1 44 . 1 1 6 6 DT H3 H 1 13.47 . . . . . . . 6 T NH . 15613 1 45 . 1 1 6 6 DT H1' H 1 5.71 . . . . . . . 6 T H1' . 15613 1 46 . 1 1 6 6 DT H2' H 1 1.87 . . . . . . . 6 T H2' . 15613 1 47 . 1 1 6 6 DT H2'' H 1 2.13 . . . . . . . 6 T H2'' . 15613 1 48 . 1 1 6 6 DT H3' H 1 4.6 . . . . . . . 6 T H3' . 15613 1 49 . 1 1 6 6 DT H4' H 1 4.16 . . . . . . . 6 T H4' . 15613 1 50 . 1 1 6 6 DT H5' H 1 3.16 . . . . . . . 6 T H5' . 15613 1 51 . 1 1 6 6 DT H6 H 1 7.17 . . . . . . . 6 T H6 . 15613 1 52 . 1 1 6 6 DT H71 H 1 1.52 . . . . . . . 6 T H7 . 15613 1 53 . 1 1 6 6 DT H72 H 1 1.52 . . . . . . . 6 T H7 . 15613 1 54 . 1 1 6 6 DT H73 H 1 1.52 . . . . . . . 6 T H7 . 15613 1 55 . 1 1 7 7 DT H3 H 1 13.16 . . . . . . . 7 T NH . 15613 1 56 . 1 1 7 7 DT H1' H 1 5.81 . . . . . . . 7 T H1' . 15613 1 57 . 1 1 7 7 DT H2' H 1 2.3 . . . . . . . 7 T H2' . 15613 1 58 . 1 1 7 7 DT H2'' H 1 2.46 . . . . . . . 7 T H2'' . 15613 1 59 . 1 1 7 7 DT H3' H 1 4.81 . . . . . . . 7 T H3' . 15613 1 60 . 1 1 7 7 DT H4' H 1 4.07 . . . . . . . 7 T H4' . 15613 1 61 . 1 1 7 7 DT H5' H 1 3.15 . . . . . . . 7 T H5' . 15613 1 62 . 1 1 7 7 DT H6 H 1 7.24 . . . . . . . 7 T H6 . 15613 1 63 . 1 1 7 7 DT H71 H 1 1.48 . . . . . . . 7 T H7 . 15613 1 64 . 1 1 7 7 DT H72 H 1 1.48 . . . . . . . 7 T H7 . 15613 1 65 . 1 1 7 7 DT H73 H 1 1.48 . . . . . . . 7 T H7 . 15613 1 66 . 1 1 8 8 DA H1' H 1 5.6 . . . . . . . 8 A H1' . 15613 1 67 . 1 1 8 8 DA H2 H 1 6.9 . . . . . . . 8 A H2 . 15613 1 68 . 1 1 8 8 DA H2' H 1 2.65 . . . . . . . 8 A H2' . 15613 1 69 . 1 1 8 8 DA H2'' H 1 2.69 . . . . . . . 8 A H2'' . 15613 1 70 . 1 1 8 8 DA H3' H 1 4.93 . . . . . . . 8 A H3' . 15613 1 71 . 1 1 8 8 DA H4' H 1 4.12 . . . . . . . 8 A H4' . 15613 1 72 . 1 1 8 8 DA H8 H 1 8.05 . . . . . . . 8 A H8 . 15613 1 73 . 1 1 9 9 DA H1' H 1 5.48 . . . . . . . 9 A H1' . 15613 1 74 . 1 1 9 9 DA H2 H 1 7.26 . . . . . . . 9 A H2 . 15613 1 75 . 1 1 9 9 DA H2' H 1 2.44 . . . . . . . 9 A H2' . 15613 1 76 . 1 1 9 9 DA H2'' H 1 2.69 . . . . . . . 9 A H2'' . 15613 1 77 . 1 1 9 9 DA H3' H 1 4.91 . . . . . . . 9 A H3' . 15613 1 78 . 1 1 9 9 DA H4' H 1 4.12 . . . . . . . 9 A H4' . 15613 1 79 . 1 1 9 9 DA H8 H 1 7.95 . . . . . . . 9 A H8 . 15613 1 80 . 1 1 10 10 DA H1' H 1 5.82 . . . . . . . 10 A H1' . 15613 1 81 . 1 1 10 10 DA H2 H 1 7.84 . . . . . . . 10 A H2 . 15613 1 82 . 1 1 10 10 DA H2' H 1 2.27 . . . . . . . 10 A H2' . 15613 1 83 . 1 1 10 10 DA H2'' H 1 2.46 . . . . . . . 10 A H2'' . 15613 1 84 . 1 1 10 10 DA H3' H 1 4.83 . . . . . . . 10 A H3' . 15613 1 85 . 1 1 10 10 DA H4' H 1 4.16 . . . . . . . 10 A H4' . 15613 1 86 . 1 1 10 10 DA H8 H 1 7.83 . . . . . . . 10 A H8 . 15613 1 87 . 1 1 10 10 DA H61 H 1 6.01 . . . . . . . 10 A H61 . 15613 1 88 . 1 1 11 11 DG H1 H 1 12.8 . . . . . . . 11 G NH . 15613 1 89 . 1 1 11 11 DG H1' H 1 5.83 . . . . . . . 11 G H1' . 15613 1 90 . 1 1 11 11 DG H2' H 1 2.6 . . . . . . . 11 G H2' . 15613 1 91 . 1 1 11 11 DG H2'' H 1 2.74 . . . . . . . 11 G H2'' . 15613 1 92 . 1 1 11 11 DG H3' H 1 4.96 . . . . . . . 11 G H3' . 15613 1 93 . 1 1 11 11 DG H4' H 1 4.13 . . . . . . . 11 G H4' . 15613 1 94 . 1 1 11 11 DG H8 H 1 8.2 . . . . . . . 11 G H8 . 15613 1 95 . 1 1 11 11 DG H21 H 1 8.32 . . . . . . . 11 G H21 . 15613 1 96 . 1 1 12 12 DA H1' H 1 6.19 . . . . . . . 12 A H1' . 15613 1 97 . 1 1 12 12 DA H2 H 1 7.96 . . . . . . . 12 A H2 . 15613 1 98 . 1 1 12 12 DA H2' H 1 2.39 . . . . . . . 12 A H2' . 15613 1 99 . 1 1 12 12 DA H2'' H 1 2.62 . . . . . . . 12 A H2'' . 15613 1 100 . 1 1 12 12 DA H3' H 1 4.89 . . . . . . . 12 A H3' . 15613 1 101 . 1 1 12 12 DA H4' H 1 4.16 . . . . . . . 12 A H4' . 15613 1 102 . 1 1 12 12 DA H8 H 1 7.93 . . . . . . . 12 A H8 . 15613 1 103 . 1 1 13 13 DT H1' H 1 6.06 . . . . . . . 13 T H1' . 15613 1 104 . 1 1 13 13 DT H2' H 1 1.98 . . . . . . . 13 T H2' . 15613 1 105 . 1 1 13 13 DT H2'' H 1 2.4 . . . . . . . 13 T H2'' . 15613 1 106 . 1 1 13 13 DT H3' H 1 4.67 . . . . . . . 13 T H3' . 15613 1 107 . 1 1 13 13 DT H4' H 1 4 . . . . . . . 13 T H4' . 15613 1 108 . 1 1 13 13 DT H6 H 1 7.07 . . . . . . . 13 T H6 . 15613 1 109 . 1 1 13 13 DT H71 H 1 1.11 . . . . . . . 13 T H7 . 15613 1 110 . 1 1 13 13 DT H72 H 1 1.11 . . . . . . . 13 T H7 . 15613 1 111 . 1 1 13 13 DT H73 H 1 1.11 . . . . . . . 13 T H7 . 15613 1 112 . 1 1 14 14 DT H1' H 1 6.24 . . . . . . . 14 T H1' . 15613 1 113 . 1 1 14 14 DT H2' H 1 2.19 . . . . . . . 14 T H2' . 15613 1 114 . 1 1 14 14 DT H2'' H 1 2.18 . . . . . . . 14 T H2'' . 15613 1 115 . 1 1 14 14 DT H3' H 1 4.52 . . . . . . . 14 T H3' . 15613 1 116 . 1 1 14 14 DT H4' H 1 4.04 . . . . . . . 14 T H4' . 15613 1 117 . 1 1 14 14 DT H5' H 1 3.19 . . . . . . . 14 T H5' . 15613 1 118 . 1 1 14 14 DT H6 H 1 7.3 . . . . . . . 14 T H6 . 15613 1 119 . 1 1 14 14 DT H71 H 1 1.49 . . . . . . . 14 T H7 . 15613 1 120 . 1 1 14 14 DT H72 H 1 1.49 . . . . . . . 14 T H7 . 15613 1 121 . 1 1 14 14 DT H73 H 1 1.49 . . . . . . . 14 T H7 . 15613 1 122 . 2 2 1 1 PZD H1A H 1 4.13 . . . . . . . . PZD H1A . 15613 1 123 . 2 2 1 1 PZD H4A H 1 3.98 . . . . . . . . PZD H4A . 15613 1 124 . 2 2 1 1 PZD H5A H 1 3.84 . . . . . . . . PZD H5A . 15613 1 125 . 2 2 1 1 PZD H8A H 1 7.17 . . . . . . . . PZD H8A . 15613 1 126 . 2 2 1 1 PZD H9A H 1 6.6 . . . . . . . . PZD H9A . 15613 1 127 . 2 2 1 1 PZD H10A H 1 7.45 . . . . . . . . PZD H10A . 15613 1 128 . 2 2 1 1 PZD H11A H 1 7.47 . . . . . . . . PZD H11A . 15613 1 129 . 2 2 1 1 PZD H12A H 1 7.79 . . . . . . . . PZD H12A . 15613 1 130 . 2 2 1 1 PZD H13A H 1 7.8 . . . . . . . . PZD H13A . 15613 1 131 . 2 2 1 1 PZD H14A H 1 7.85 . . . . . . . . PZD H14A . 15613 1 132 . 2 2 1 1 PZD H15A H 1 8.2 . . . . . . . . PZD H15A . 15613 1 133 . 2 2 1 1 PZD H16A H 1 7.6 . . . . . . . . PZD H16A . 15613 1 134 . 2 2 1 1 PZD H17A H 1 8.05 . . . . . . . . PZD H17A . 15613 1 135 . 2 2 1 1 PZD H18A H 1 3.99 . . . . . . . . PZD H18A . 15613 1 136 . 2 2 1 1 PZD H19A H 1 4.03 . . . . . . . . PZD H19A . 15613 1 137 . 2 2 1 1 PZD H20A H 1 5.84 . . . . . . . . PZD H20A . 15613 1 138 . 2 2 1 1 PZD H21A H 1 8.3 . . . . . . . . PZD H21A . 15613 1 stop_ save_