data_27144 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27144 _Entry.Title ; DNA with compounds ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-16 _Entry.Accession_date 2017-06-16 _Entry.Last_release_date 2017-06-19 _Entry.Original_release_date 2017-06-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_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 Xiang Chen . . . . 27144 2 Kylie Walters . J. . . 27144 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27144 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 207 27144 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-10-12 . original BMRB . 27144 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27144 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-018-06315-w _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; DNA with compounds ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 4229 _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 . _Citation.Page_last . _Citation.Year 2018 _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 Xiang Chen . . . . 27144 1 2 Kylie Walters . J. . . 27144 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27144 _Assembly.ID 1 _Assembly.Name 'c-Myc Pu22' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'c-Myc Pu22' 1 $c-Myc_Pu22 A . yes native no no . . . 27144 1 2 'DC34, 1' 2 $entity_9WP B . no native no no . . . 27144 1 3 'DC34, 2' 2 $entity_9WP C . no native no no . . . 27144 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_c-Myc_Pu22 _Entity.Sf_category entity _Entity.Sf_framecode c-Myc_Pu22 _Entity.Entry_ID 27144 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name c-Myc_Pu22 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TGAGGGTGGGTAGGGTGGGT AA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'DNA sequence is from 4 to 25; Compounds are 400 and 401.' _Entity.Polymer_author_seq_details '22 nt of DNA with two compounds' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 4 DT . 27144 1 2 5 DG . 27144 1 3 6 DA . 27144 1 4 7 DG . 27144 1 5 8 DG . 27144 1 6 9 DG . 27144 1 7 10 DT . 27144 1 8 11 DG . 27144 1 9 12 DG . 27144 1 10 13 DG . 27144 1 11 14 DT . 27144 1 12 15 DA . 27144 1 13 16 DG . 27144 1 14 17 DG . 27144 1 15 18 DG . 27144 1 16 19 DT . 27144 1 17 20 DG . 27144 1 18 21 DG . 27144 1 19 22 DG . 27144 1 20 23 DT . 27144 1 21 24 DA . 27144 1 22 25 DA . 27144 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 . DT 1 1 27144 1 . DG 2 2 27144 1 . DA 3 3 27144 1 . DG 4 4 27144 1 . DG 5 5 27144 1 . DG 6 6 27144 1 . DT 7 7 27144 1 . DG 8 8 27144 1 . DG 9 9 27144 1 . DG 10 10 27144 1 . DT 11 11 27144 1 . DA 12 12 27144 1 . DG 13 13 27144 1 . DG 14 14 27144 1 . DG 15 15 27144 1 . DT 16 16 27144 1 . DG 17 17 27144 1 . DG 18 18 27144 1 . DG 19 19 27144 1 . DT 20 20 27144 1 . DA 21 21 27144 1 . DA 22 22 27144 1 stop_ save_ save_entity_9WP _Entity.Sf_category entity _Entity.Sf_framecode entity_9WP _Entity.Entry_ID 27144 _Entity.ID 2 _Entity.BMRB_code 9WP _Entity.Name 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide _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 9WP _Entity.Nonpolymer_comp_label $chem_comp_9WP _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 446.462 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide BMRB 27144 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide BMRB 27144 2 9WP 'Three letter code' 27144 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 9WP $chem_comp_9WP 27144 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 27144 _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 $c-Myc_Pu22 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27144 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 27144 _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 $c-Myc_Pu22 . 'obtained from a collaborator' N/A . . . . . . . . . . . . . . . 27144 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_9WP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_9WP _Chem_comp.Entry_ID 27144 _Chem_comp.ID 9WP _Chem_comp.Provenance PDB _Chem_comp.Name 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 9WP _Chem_comp.PDB_code 9WP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-06-20 _Chem_comp.Modified_date 2017-06-20 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 9WP _Chem_comp.Number_atoms_all 57 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31) ; _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 H25 F3 N2 O3' _Chem_comp.Formula_weight 446.462 _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 5W77 _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 CCAKHVBCBLIIEV-UHFFFAOYSA-N InChIKey InChI 1.03 27144 9WP Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F SMILES 'OpenEye OEToolkits' 2.0.6 27144 9WP Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 27144 9WP Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F SMILES CACTVS 3.385 27144 9WP Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F SMILES_CANONICAL CACTVS 3.385 27144 9WP ; InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31) ; InChI InChI 1.03 27144 9WP c1cc(O)c(c2c(c(oc12)C)C(Nc3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4 SMILES ACDLabs 12.01 27144 9WP 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 4-(azepan-1-ylmethyl)-2-methyl-5-oxidanyl-~{N}-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 27144 9WP 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide 'SYSTEMATIC NAME' ACDLabs 12.01 27144 9WP 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 33.402 . 3.618 . 6.542 . -5.264 -1.714 0.274 1 . 27144 9WP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 27.624 . 2.078 . 6.393 . 0.507 -1.595 0.405 2 . 27144 9WP O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 32.733 . 6.806 . 4.907 . -4.669 1.198 2.380 3 . 27144 9WP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 33.555 . 4.880 . 5.988 . -5.484 -0.666 1.141 4 . 27144 9WP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 29.361 . 6.739 . 5.638 . -1.679 1.741 0.332 5 . 27144 9WP O2 O2 O2 O2 . O . . N 0 . . . 1 yes no . . . . 31.812 . 1.849 . 7.032 . -3.485 -2.875 -1.068 6 . 27144 9WP C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 32.478 . 5.559 . 5.423 . -4.438 0.167 1.524 7 . 27144 9WP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 28.247 . 3.386 . 4.654 . -0.037 -0.191 -1.228 8 . 27144 9WP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 31.183 . 4.998 . 5.371 . -3.163 -0.051 1.034 9 . 27144 9WP C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 30.084 . 5.838 . 4.707 . -2.028 0.850 1.447 10 . 27144 9WP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 30.495 . 1.644 . 6.771 . -2.175 -2.693 -1.266 11 . 27144 9WP C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 29.901 . 2.753 . 6.143 . -1.743 -1.624 -0.543 12 . 27144 9WP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 30.992 . 3.703 . 5.945 . -2.935 -1.107 0.158 13 . 27144 9WP C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 32.123 . 3.066 . 6.520 . -3.988 -1.951 -0.223 14 . 27144 9WP C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 28.535 . 2.775 . 5.672 . -0.374 -1.090 -0.480 15 . 27144 9WP C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 23.583 . 1.547 . 5.347 . 4.491 -0.384 0.304 16 . 27144 9WP C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 24.201 . 2.778 . 5.113 . 4.156 -1.609 0.851 17 . 27144 9WP C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 25.524 . 2.979 . 5.480 . 2.836 -2.014 0.885 18 . 27144 9WP C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 26.261 . 1.937 . 6.061 . 1.844 -1.189 0.372 19 . 27144 9WP C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 25.639 . 0.714 . 6.327 . 2.184 0.042 -0.176 20 . 27144 9WP C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 24.307 . 0.518 . 5.964 . 3.506 0.440 -0.208 21 . 27144 9WP C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 22.139 . 1.343 . 4.896 . 5.931 0.058 0.274 22 . 27144 9WP C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 29.989 . 0.287 . 7.207 . -1.305 -3.549 -2.151 23 . 27144 9WP C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 29.780 . 8.140 . 5.479 . -2.648 2.802 0.195 24 . 27144 9WP C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 29.450 . 9.056 . 6.668 . -2.955 3.116 -1.282 25 . 27144 9WP C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 28.935 . 8.365 . 7.946 . -1.685 3.103 -2.158 26 . 27144 9WP C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 27.488 . 7.833 . 7.920 . -0.507 3.765 -1.497 27 . 27144 9WP C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 27.266 . 6.533 . 7.130 . 0.306 2.693 -0.738 28 . 27144 9WP C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 27.907 . 6.528 . 5.729 . -0.334 2.325 0.520 29 . 27144 9WP F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 21.551 . 0.129 . 5.054 . 6.230 0.756 1.449 30 . 27144 9WP F2 F2 F2 F2 . F . . N 0 . . . 1 no no . . . . 21.331 . 2.196 . 5.564 . 6.761 -1.064 0.174 31 . 27144 9WP F3 F3 F3 F3 . F . . N 0 . . . 1 no no . . . . 21.975 . 1.587 . 3.573 . 6.140 0.891 -0.830 32 . 27144 9WP H11 H11 H11 H1 . H . . N 0 . . . 1 no no . . . . 34.238 . 3.086 . 6.972 . -6.083 -2.355 -0.016 33 . 27144 9WP H17 H17 H17 H2 . H . . N 0 . . . 1 no no . . . . 27.944 . 1.628 . 7.227 . 0.213 -2.242 1.066 34 . 27144 9WP H14 H14 H14 H3 . H . . N 0 . . . 1 no no . . . . 33.651 . 7.018 . 5.030 . -4.564 0.966 3.312 35 . 27144 9WP H2 H2 H2 H4 . H . . N 0 . . . 1 no no . . . . 34.529 . 5.346 . 5.995 . -6.477 -0.490 1.527 36 . 27144 9WP H51 H51 H51 H6 . H . . N 0 . . . 1 no no . . . . 30.547 . 6.453 . 3.922 . -1.161 0.245 1.712 37 . 27144 9WP H52 H52 H52 H7 . H . . N 0 . . . 1 no no . . . . 29.353 . 5.153 . 4.253 . -2.331 1.447 2.307 38 . 27144 9WP H12 H12 H12 H8 . H . . N 0 . . . 1 no no . . . . 23.646 . 3.577 . 4.644 . 4.928 -2.250 1.250 39 . 27144 9WP H13 H13 H13 H9 . H . . N 0 . . . 1 no no . . . . 25.988 . 3.941 . 5.318 . 2.575 -2.971 1.312 40 . 27144 9WP H15 H15 H15 H10 . H . . N 0 . . . 1 no no . . . . 26.189 . -0.078 . 6.813 . 1.415 0.686 -0.577 41 . 27144 9WP H16 H16 H16 H11 . H . . N 0 . . . 1 no no . . . . 23.831 . -0.432 . 6.159 . 3.770 1.397 -0.634 42 . 27144 9WP H54 H54 H54 H12 . H . . N 0 . . . 1 no no . . . . 30.812 . -0.283 . 7.663 . -1.910 -4.335 -2.603 43 . 27144 9WP H18 H18 H18 H13 . H . . N 0 . . . 1 no no . . . . 29.181 . 0.416 . 7.942 . -0.866 -2.931 -2.935 44 . 27144 9WP H53 H53 H53 H14 . H . . N 0 . . . 1 no no . . . . 29.605 . -0.259 . 6.333 . -0.511 -3.998 -1.555 45 . 27144 9WP H19 H19 H19 H15 . H . . N 0 . . . 1 no no . . . . 30.870 . 8.155 . 5.329 . -3.571 2.505 0.693 46 . 27144 9WP H55 H55 H55 H16 . H . . N 0 . . . 1 no no . . . . 29.281 . 8.546 . 4.587 . -2.261 3.700 0.676 47 . 27144 9WP H20 H20 H20 H17 . H . . N 0 . . . 1 no no . . . . 30.366 . 9.605 . 6.931 . -3.655 2.372 -1.663 48 . 27144 9WP H56 H56 H56 H18 . H . . N 0 . . . 1 no no . . . . 28.678 . 9.767 . 6.338 . -3.418 4.100 -1.345 49 . 27144 9WP H21 H21 H21 H19 . H . . N 0 . . . 1 no no . . . . 29.598 . 7.512 . 8.152 . -1.426 2.069 -2.385 50 . 27144 9WP H57 H57 H57 H20 . H . . N 0 . . . 1 no no . . . . 29.006 . 9.092 . 8.768 . -1.899 3.623 -3.092 51 . 27144 9WP H58 H58 H58 H21 . H . . N 0 . . . 1 no no . . . . 26.851 . 8.611 . 7.475 . 0.123 4.231 -2.255 52 . 27144 9WP H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 27.176 . 7.653 . 8.959 . -0.859 4.523 -0.798 53 . 27144 9WP H59 H59 H59 H23 . H . . N 0 . . . 1 no no . . . . 26.183 . 6.380 . 7.014 . 0.397 1.805 -1.364 54 . 27144 9WP H23 H23 H23 H24 . H . . N 0 . . . 1 no no . . . . 27.694 . 5.701 . 7.708 . 1.302 3.083 -0.528 55 . 27144 9WP H24 H24 H24 H25 . H . . N 0 . . . 1 no no . . . . 27.423 . 7.324 . 5.144 . -0.421 3.214 1.143 56 . 27144 9WP H6A H6A H6A H26 . H . . N 0 . . . 1 no no . . . . 27.688 . 5.552 . 5.272 . 0.294 1.598 1.035 57 . 27144 9WP 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 F3 C17 no N 1 . 27144 9WP 2 . DOUB O3 C10 no N 2 . 27144 9WP 3 . SING C5 C4 no N 3 . 27144 9WP 4 . SING C5 N2 no N 4 . 27144 9WP 5 . SING C17 F1 no N 5 . 27144 9WP 6 . SING C17 C11 no N 6 . 27144 9WP 7 . SING C17 F2 no N 7 . 27144 9WP 8 . SING O1 C3 no N 8 . 27144 9WP 9 . DOUB C12 C11 yes N 9 . 27144 9WP 10 . SING C12 C13 yes N 10 . 27144 9WP 11 . SING C11 C16 yes N 11 . 27144 9WP 12 . DOUB C4 C3 yes N 12 . 27144 9WP 13 . SING C4 C8 yes N 13 . 27144 9WP 14 . SING C3 C2 yes N 14 . 27144 9WP 15 . SING C19 N2 no N 15 . 27144 9WP 16 . SING C19 C20 no N 16 . 27144 9WP 17 . DOUB C13 C14 yes N 17 . 27144 9WP 18 . SING N2 C24 no N 18 . 27144 9WP 19 . SING C10 C7 no N 19 . 27144 9WP 20 . SING C10 N1 no N 20 . 27144 9WP 21 . SING C24 C23 no N 21 . 27144 9WP 22 . SING C8 C7 yes N 22 . 27144 9WP 23 . DOUB C8 C9 yes N 23 . 27144 9WP 24 . DOUB C16 C15 yes N 24 . 27144 9WP 25 . DOUB C2 C1 yes N 25 . 27144 9WP 26 . SING C14 C15 yes N 26 . 27144 9WP 27 . SING C14 N1 no N 27 . 27144 9WP 28 . DOUB C7 C6 yes N 28 . 27144 9WP 29 . SING C9 C1 yes N 29 . 27144 9WP 30 . SING C9 O2 yes N 30 . 27144 9WP 31 . SING C20 C21 no N 31 . 27144 9WP 32 . SING C6 O2 yes N 32 . 27144 9WP 33 . SING C6 C18 no N 33 . 27144 9WP 34 . SING C23 C22 no N 34 . 27144 9WP 35 . SING C22 C21 no N 35 . 27144 9WP 36 . SING C1 H11 no N 36 . 27144 9WP 37 . SING N1 H17 no N 37 . 27144 9WP 38 . SING O1 H14 no N 38 . 27144 9WP 39 . SING C2 H2 no N 39 . 27144 9WP 40 . SING C5 H51 no N 40 . 27144 9WP 41 . SING C5 H52 no N 41 . 27144 9WP 42 . SING C12 H12 no N 42 . 27144 9WP 43 . SING C13 H13 no N 43 . 27144 9WP 44 . SING C15 H15 no N 44 . 27144 9WP 45 . SING C16 H16 no N 45 . 27144 9WP 46 . SING C18 H54 no N 46 . 27144 9WP 47 . SING C18 H18 no N 47 . 27144 9WP 48 . SING C18 H53 no N 48 . 27144 9WP 49 . SING C19 H19 no N 49 . 27144 9WP 50 . SING C19 H55 no N 50 . 27144 9WP 51 . SING C20 H20 no N 51 . 27144 9WP 52 . SING C20 H56 no N 52 . 27144 9WP 53 . SING C21 H21 no N 53 . 27144 9WP 54 . SING C21 H57 no N 54 . 27144 9WP 55 . SING C22 H58 no N 55 . 27144 9WP 56 . SING C22 H22 no N 56 . 27144 9WP 57 . SING C23 H59 no N 57 . 27144 9WP 58 . SING C23 H23 no N 58 . 27144 9WP 59 . SING C24 H24 no N 59 . 27144 9WP 60 . SING C24 H6A no N 60 . 27144 9WP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27144 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'c-Myc Pu22' 'natural abundance' . . 1 $c-Myc_Pu22 . . 0.3 . . mM . . . . 27144 1 2 Tris D11 . . . . . . 25 . . mM . . . . 27144 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27144 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27144 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D6-DMSO' _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 'c-Myc Pu22' 'natural abundance' . . 1 $c-Myc_Pu22 . . .125 . . mM . . . . 27144 2 2 DC34 'natural abundance' . . . . . . .25 . . mM . . . . 27144 2 3 Tris D11 . . . . . . 25 . . mM . . . . 27144 2 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27144 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 27144 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% D2O/10% D6-DMSO' _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 'c-Myc Pu22' 'natural abundance' . . 1 $c-Myc_Pu22 . . .25 . . mM . . . . 27144 3 2 DC34 'natural abundance' . . . . . . .5 . . mM . . . . 27144 3 3 Tris D11 . . . . . . 25 . . mM . . . . 27144 3 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27144 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 27144 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% D2O/10% D6-DMSO' _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 'c-Myc Pu22' 'natural abundance' . . 1 $c-Myc_Pu22 . . .25 . . mM . . . . 27144 4 2 DC34 'selective 13C-labeling' . . . . . . .5 . . mM . . . . 27144 4 3 Tris D11 . . . . . . 25 . . mM . . . . 27144 4 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27144 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 27144 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% D2O/10% D6-DMSO' _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 DC34 'natural abundance' . . . . . . 0.5 . . mM . . . . 27144 5 2 Tris D11 . . . . . . 25 . . mM . . . . 27144 5 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27144 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 27144 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D6-DMSO' _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 'c-Myc Pu22' 'natural abundance' . . 1 $c-Myc_Pu22 . . .1 . . mM . . . . 27144 6 2 DC34 'natural abundance' . . . . . . . 0 .6 mM . . . . 27144 6 3 Tris D11 . . . . . . 25 . . mM . . . . 27144 6 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27144 6 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 27144 _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' 50 . mM 27144 1 pH 6.4 . pH 27144 1 pressure 1 . atm 27144 1 temperature 298.2 . K 27144 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27144 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5pl5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27144 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27144 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27144 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 8.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27144 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27144 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27144 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 27144 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27144 3 'data analysis' 27144 3 'peak picking' 27144 3 stop_ save_ save_MestReNova _Software.Sf_category software _Software.Sf_framecode MestReNova _Software.Entry_ID 27144 _Software.ID 4 _Software.Type . _Software.Name MestReNova _Software.Version 11.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' . . 27144 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27144 4 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 27144 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27144 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27144 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27144 _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 . 850 . . . 27144 1 2 spectrometer_2 Bruker Avance . 800 . . . 27144 1 3 spectrometer_3 Bruker Avance . 700 . . . 27144 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 27144 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27144 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27144 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 1 7 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 1 9 '2D 1H-1H COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 1 10 '3D 13C half-filtered NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 1 11 '2D 1H-1H COSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27144 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27144 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27144 1 14 '2D 1H-13C HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27144 1 15 '2D 1H-13C HMBC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27144 1 16 '1D 1H' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27144 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 27144 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27144 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 27144 _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 NOESY' . . . 27144 1 2 '2D 1H-1H NOESY' . . . 27144 1 3 '2D 1H-1H NOESY' . . . 27144 1 4 '2D 1H-1H NOESY' . . . 27144 1 5 '2D 1H-1H NOESY' . . . 27144 1 6 '2D 1H-1H TOCSY' . . . 27144 1 7 '2D 1H-1H COSY' . . . 27144 1 8 '2D 1H-1H TOCSY' . . . 27144 1 9 '2D 1H-1H COSY' . . . 27144 1 10 '3D 13C half-filtered NOESY' . . . 27144 1 11 '2D 1H-1H COSY' . . . 27144 1 12 '2D 1H-1H TOCSY' . . . 27144 1 13 '2D 1H-1H NOESY' . . . 27144 1 14 '2D 1H-13C HSQC' . . . 27144 1 15 '2D 1H-13C HMBC' . . . 27144 1 16 '1D 1H' . . . 27144 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 1 $TOPSPIN . . 27144 1 2 $NMRPipe . . 27144 1 3 $XEASY . . 27144 1 4 $MestReNova . . 27144 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H1' H 1 5.841 0 . 1 . . . . . 4 DT H1' . 27144 1 2 . 1 1 1 1 DT H2' H 1 1.613 0.002 . 2 . . . . . 4 DT H2' . 27144 1 3 . 1 1 1 1 DT H2'' H 1 2.059 0.001 . 2 . . . . . 4 DT H2'' . 27144 1 4 . 1 1 1 1 DT H3' H 1 4.458 0 . 1 . . . . . 4 DT H3' . 27144 1 5 . 1 1 1 1 DT H4' H 1 3.839 0 . 1 . . . . . 4 DT H4' . 27144 1 6 . 1 1 1 1 DT H5' H 1 3.491 0 . 2 . . . . . 4 DT H5' . 27144 1 7 . 1 1 1 1 DT H5'' H 1 3.491 0 . 2 . . . . . 4 DT H5'' . 27144 1 8 . 1 1 1 1 DT H6 H 1 7.261 0 . 1 . . . . . 4 DT H6 . 27144 1 9 . 1 1 1 1 DT H71 H 1 1.689 0 . 2 . . . . . 4 DT H71 . 27144 1 10 . 1 1 1 1 DT H72 H 1 1.689 0 . 2 . . . . . 4 DT H72 . 27144 1 11 . 1 1 1 1 DT H73 H 1 1.689 0 . 2 . . . . . 4 DT H73 . 27144 1 12 . 1 1 2 2 DG H1' H 1 5.63 0 . 1 . . . . . 5 DG H1' . 27144 1 13 . 1 1 2 2 DG H2' H 1 2.393 0.004 . 2 . . . . . 5 DG H2' . 27144 1 14 . 1 1 2 2 DG H2'' H 1 2.34 0.002 . 2 . . . . . 5 DG H2'' . 27144 1 15 . 1 1 2 2 DG H3' H 1 4.748 0 . 1 . . . . . 5 DG H3' . 27144 1 16 . 1 1 2 2 DG H4' H 1 4.093 0 . 1 . . . . . 5 DG H4' . 27144 1 17 . 1 1 2 2 DG H5' H 1 3.825 0.003 . 2 . . . . . 5 DG H5' . 27144 1 18 . 1 1 2 2 DG H5'' H 1 3.749 0.003 . 2 . . . . . 5 DG H5'' . 27144 1 19 . 1 1 2 2 DG H8 H 1 7.607 0.002 . 1 . . . . . 5 DG H8 . 27144 1 20 . 1 1 3 3 DA H1' H 1 6.071 0.001 . 1 . . . . . 6 DA H1' . 27144 1 21 . 1 1 3 3 DA H2 H 1 7.789 0.001 . 1 . . . . . 6 DA H2 . 27144 1 22 . 1 1 3 3 DA H2' H 1 2.686 0.001 . 2 . . . . . 6 DA H2' . 27144 1 23 . 1 1 3 3 DA H2'' H 1 2.619 0.001 . 2 . . . . . 6 DA H2'' . 27144 1 24 . 1 1 3 3 DA H3' H 1 4.954 0 . 1 . . . . . 6 DA H3' . 27144 1 25 . 1 1 3 3 DA H4' H 1 4.186 0.001 . 1 . . . . . 6 DA H4' . 27144 1 26 . 1 1 3 3 DA H5' H 1 3.965 0.001 . 2 . . . . . 6 DA H5' . 27144 1 27 . 1 1 3 3 DA H5'' H 1 3.857 0.002 . 2 . . . . . 6 DA H5'' . 27144 1 28 . 1 1 3 3 DA H8 H 1 8.119 0.001 . 1 . . . . . 6 DA H8 . 27144 1 29 . 1 1 4 4 DG H1 H 1 11.667 0.002 . 1 . . . . . 7 DG H1 . 27144 1 30 . 1 1 4 4 DG H1' H 1 6.075 0.001 . 1 . . . . . 7 DG H1' . 27144 1 31 . 1 1 4 4 DG H2' H 1 3.005 0.002 . 2 . . . . . 7 DG H2' . 27144 1 32 . 1 1 4 4 DG H2'' H 1 2.738 0.002 . 2 . . . . . 7 DG H2'' . 27144 1 33 . 1 1 4 4 DG H3' H 1 5.003 0.002 . 1 . . . . . 7 DG H3' . 27144 1 34 . 1 1 4 4 DG H4' H 1 4.478 0.003 . 1 . . . . . 7 DG H4' . 27144 1 35 . 1 1 4 4 DG H5' H 1 4.179 0.002 . 2 . . . . . 7 DG H5' . 27144 1 36 . 1 1 4 4 DG H5'' H 1 4.133 0.002 . 2 . . . . . 7 DG H5'' . 27144 1 37 . 1 1 4 4 DG H8 H 1 8.042 0.001 . 1 . . . . . 7 DG H8 . 27144 1 38 . 1 1 5 5 DG H1 H 1 11.233 0 . 1 . . . . . 8 DG H1 . 27144 1 39 . 1 1 5 5 DG H1' H 1 6.157 0.001 . 1 . . . . . 8 DG H1' . 27144 1 40 . 1 1 5 5 DG H2' H 1 2.931 0.001 . 2 . . . . . 8 DG H2' . 27144 1 41 . 1 1 5 5 DG H2'' H 1 2.645 0 . 2 . . . . . 8 DG H2'' . 27144 1 42 . 1 1 5 5 DG H3' H 1 5.031 0.002 . 1 . . . . . 8 DG H3' . 27144 1 43 . 1 1 5 5 DG H4' H 1 4.542 0.001 . 1 . . . . . 8 DG H4' . 27144 1 44 . 1 1 5 5 DG H5' H 1 4.305 0.001 . 2 . . . . . 8 DG H5' . 27144 1 45 . 1 1 5 5 DG H5'' H 1 4.305 0.001 . 2 . . . . . 8 DG H5'' . 27144 1 46 . 1 1 5 5 DG H8 H 1 7.728 0.001 . 1 . . . . . 8 DG H8 . 27144 1 47 . 1 1 6 6 DG H1 H 1 10.819 0.002 . 1 . . . . . 9 DG H1 . 27144 1 48 . 1 1 6 6 DG H1' H 1 6.38 0.001 . 1 . . . . . 9 DG H1' . 27144 1 49 . 1 1 6 6 DG H2' H 1 2.727 0.001 . 2 . . . . . 9 DG H2' . 27144 1 50 . 1 1 6 6 DG H2'' H 1 2.56 0.001 . 2 . . . . . 9 DG H2'' . 27144 1 51 . 1 1 6 6 DG H3' H 1 5.139 0.002 . 1 . . . . . 9 DG H3' . 27144 1 52 . 1 1 6 6 DG H4' H 1 4.606 0.002 . 1 . . . . . 9 DG H4' . 27144 1 53 . 1 1 6 6 DG H5' H 1 4.376 0.001 . 2 . . . . . 9 DG H5' . 27144 1 54 . 1 1 6 6 DG H5'' H 1 4.307 0 . 2 . . . . . 9 DG H5'' . 27144 1 55 . 1 1 6 6 DG H8 H 1 7.748 0.002 . 1 . . . . . 9 DG H8 . 27144 1 56 . 1 1 7 7 DT H1' H 1 6.536 0.001 . 1 . . . . . 10 DT H1' . 27144 1 57 . 1 1 7 7 DT H2' H 1 2.676 0 . 2 . . . . . 10 DT H2' . 27144 1 58 . 1 1 7 7 DT H2'' H 1 2.487 0.001 . 2 . . . . . 10 DT H2'' . 27144 1 59 . 1 1 7 7 DT H3' H 1 5.118 0.002 . 1 . . . . . 10 DT H3' . 27144 1 60 . 1 1 7 7 DT H4' H 1 4.61 0.002 . 1 . . . . . 10 DT H4' . 27144 1 61 . 1 1 7 7 DT H5' H 1 4.344 0.001 . 2 . . . . . 10 DT H5' . 27144 1 62 . 1 1 7 7 DT H5'' H 1 4.285 0.002 . 2 . . . . . 10 DT H5'' . 27144 1 63 . 1 1 7 7 DT H6 H 1 7.889 0 . 1 . . . . . 10 DT H6 . 27144 1 64 . 1 1 7 7 DT H71 H 1 2.003 0.001 . 2 . . . . . 10 DT H71 . 27144 1 65 . 1 1 7 7 DT H72 H 1 2.003 0.001 . 2 . . . . . 10 DT H72 . 27144 1 66 . 1 1 7 7 DT H73 H 1 2.003 0.001 . 2 . . . . . 10 DT H73 . 27144 1 67 . 1 1 8 8 DG H1 H 1 11.639 0.003 . 1 . . . . . 11 DG H1 . 27144 1 68 . 1 1 8 8 DG H1' H 1 6.12 0 . 1 . . . . . 11 DG H1' . 27144 1 69 . 1 1 8 8 DG H2' H 1 2.91 0.002 . 2 . . . . . 11 DG H2' . 27144 1 70 . 1 1 8 8 DG H2'' H 1 2.465 0.002 . 2 . . . . . 11 DG H2'' . 27144 1 71 . 1 1 8 8 DG H3' H 1 5.116 0.001 . 1 . . . . . 11 DG H3' . 27144 1 72 . 1 1 8 8 DG H4' H 1 4.461 0.001 . 1 . . . . . 11 DG H4' . 27144 1 73 . 1 1 8 8 DG H5' H 1 4.34 0.001 . 2 . . . . . 11 DG H5' . 27144 1 74 . 1 1 8 8 DG H5'' H 1 4.251 0.001 . 2 . . . . . 11 DG H5'' . 27144 1 75 . 1 1 8 8 DG H8 H 1 7.987 0.001 . 1 . . . . . 11 DG H8 . 27144 1 76 . 1 1 9 9 DG H1 H 1 11.47 0.001 . 1 . . . . . 12 DG H1 . 27144 1 77 . 1 1 9 9 DG H1' H 1 6.126 0.001 . 1 . . . . . 12 DG H1' . 27144 1 78 . 1 1 9 9 DG H2' H 1 2.84 0.001 . 2 . . . . . 12 DG H2' . 27144 1 79 . 1 1 9 9 DG H2'' H 1 2.64 0.001 . 2 . . . . . 12 DG H2'' . 27144 1 80 . 1 1 9 9 DG H3' H 1 5.064 0 . 1 . . . . . 12 DG H3' . 27144 1 81 . 1 1 9 9 DG H4' H 1 4.426 0 . 1 . . . . . 12 DG H4' . 27144 1 82 . 1 1 9 9 DG H5' H 1 4.252 0.001 . 2 . . . . . 12 DG H5' . 27144 1 83 . 1 1 9 9 DG H5'' H 1 4.187 0.001 . 2 . . . . . 12 DG H5'' . 27144 1 84 . 1 1 9 9 DG H8 H 1 7.889 0.001 . 1 . . . . . 12 DG H8 . 27144 1 85 . 1 1 10 10 DG H1 H 1 11.132 0.002 . 1 . . . . . 13 DG H1 . 27144 1 86 . 1 1 10 10 DG H1' H 1 6.381 0 . 1 . . . . . 13 DG H1' . 27144 1 87 . 1 1 10 10 DG H2' H 1 2.737 0 . 2 . . . . . 13 DG H2' . 27144 1 88 . 1 1 10 10 DG H2'' H 1 2.565 0 . 2 . . . . . 13 DG H2'' . 27144 1 89 . 1 1 10 10 DG H3' H 1 5.043 0.003 . 1 . . . . . 13 DG H3' . 27144 1 90 . 1 1 10 10 DG H4' H 1 4.505 0.002 . 1 . . . . . 13 DG H4' . 27144 1 91 . 1 1 10 10 DG H5' H 1 4.285 0.001 . 2 . . . . . 13 DG H5' . 27144 1 92 . 1 1 10 10 DG H5'' H 1 4.285 0.001 . 2 . . . . . 13 DG H5'' . 27144 1 93 . 1 1 10 10 DG H8 H 1 7.846 0.001 . 1 . . . . . 13 DG H8 . 27144 1 94 . 1 1 11 11 DT H1' H 1 6.266 0.001 . 1 . . . . . 14 DT H1' . 27144 1 95 . 1 1 11 11 DT H2' H 1 2.464 0.001 . 2 . . . . . 14 DT H2' . 27144 1 96 . 1 1 11 11 DT H2'' H 1 2.253 0 . 2 . . . . . 14 DT H2'' . 27144 1 97 . 1 1 11 11 DT H3' H 1 4.738 0 . 1 . . . . . 14 DT H3' . 27144 1 98 . 1 1 11 11 DT H4' H 1 3.903 0.001 . 1 . . . . . 14 DT H4' . 27144 1 99 . 1 1 11 11 DT H5' H 1 3.771 0.001 . 2 . . . . . 14 DT H5' . 27144 1 100 . 1 1 11 11 DT H5'' H 1 3.771 0.001 . 2 . . . . . 14 DT H5'' . 27144 1 101 . 1 1 11 11 DT H6 H 1 7.689 0.001 . 1 . . . . . 14 DT H6 . 27144 1 102 . 1 1 11 11 DT H71 H 1 1.943 0.003 . 2 . . . . . 14 DT H71 . 27144 1 103 . 1 1 11 11 DT H72 H 1 1.943 0.003 . 2 . . . . . 14 DT H72 . 27144 1 104 . 1 1 11 11 DT H73 H 1 1.943 0.003 . 2 . . . . . 14 DT H73 . 27144 1 105 . 1 1 12 12 DA H1' H 1 6.677 0 . 1 . . . . . 15 DA H1' . 27144 1 106 . 1 1 12 12 DA H2 H 1 8.369 0.001 . 1 . . . . . 15 DA H2 . 27144 1 107 . 1 1 12 12 DA H2' H 1 3.088 0.001 . 2 . . . . . 15 DA H2' . 27144 1 108 . 1 1 12 12 DA H2'' H 1 2.961 0.001 . 2 . . . . . 15 DA H2'' . 27144 1 109 . 1 1 12 12 DA H3' H 1 5.182 0.001 . 1 . . . . . 15 DA H3' . 27144 1 110 . 1 1 12 12 DA H4' H 1 4.595 0.002 . 1 . . . . . 15 DA H4' . 27144 1 111 . 1 1 12 12 DA H5' H 1 4.293 0.004 . 2 . . . . . 15 DA H5' . 27144 1 112 . 1 1 12 12 DA H5'' H 1 4.202 0.003 . 2 . . . . . 15 DA H5'' . 27144 1 113 . 1 1 12 12 DA H8 H 1 8.57 0 . 1 . . . . . 15 DA H8 . 27144 1 114 . 1 1 13 13 DG H1 H 1 11.831 0.003 . 1 . . . . . 16 DG H1 . 27144 1 115 . 1 1 13 13 DG H1' H 1 6.135 0.001 . 1 . . . . . 16 DG H1' . 27144 1 116 . 1 1 13 13 DG H2' H 1 2.971 0.002 . 2 . . . . . 16 DG H2' . 27144 1 117 . 1 1 13 13 DG H2'' H 1 2.613 0.002 . 2 . . . . . 16 DG H2'' . 27144 1 118 . 1 1 13 13 DG H3' H 1 5.035 0.001 . 1 . . . . . 16 DG H3' . 27144 1 119 . 1 1 13 13 DG H4' H 1 4.46 0.003 . 1 . . . . . 16 DG H4' . 27144 1 120 . 1 1 13 13 DG H5' H 1 4.27 0.001 . 2 . . . . . 16 DG H5' . 27144 1 121 . 1 1 13 13 DG H5'' H 1 4.159 0.002 . 2 . . . . . 16 DG H5'' . 27144 1 122 . 1 1 13 13 DG H8 H 1 8.081 0 . 1 . . . . . 16 DG H8 . 27144 1 123 . 1 1 14 14 DG H1 H 1 11.235 0.001 . 1 . . . . . 17 DG H1 . 27144 1 124 . 1 1 14 14 DG H1' H 1 6.19 0.002 . 1 . . . . . 17 DG H1' . 27144 1 125 . 1 1 14 14 DG H2' H 1 2.959 0.002 . 2 . . . . . 17 DG H2' . 27144 1 126 . 1 1 14 14 DG H2'' H 1 2.654 0 . 2 . . . . . 17 DG H2'' . 27144 1 127 . 1 1 14 14 DG H3' H 1 5.026 0.002 . 1 . . . . . 17 DG H3' . 27144 1 128 . 1 1 14 14 DG H4' H 1 4.538 0.002 . 1 . . . . . 17 DG H4' . 27144 1 129 . 1 1 14 14 DG H5' H 1 4.248 0.003 . 2 . . . . . 17 DG H5' . 27144 1 130 . 1 1 14 14 DG H5'' H 1 4.207 0.001 . 2 . . . . . 17 DG H5'' . 27144 1 131 . 1 1 14 14 DG H8 H 1 7.782 0.002 . 1 . . . . . 17 DG H8 . 27144 1 132 . 1 1 15 15 DG H1 H 1 10.959 0.001 . 1 . . . . . 18 DG H1 . 27144 1 133 . 1 1 15 15 DG H1' H 1 6.406 0.001 . 1 . . . . . 18 DG H1' . 27144 1 134 . 1 1 15 15 DG H2' H 1 2.72 0 . 2 . . . . . 18 DG H2' . 27144 1 135 . 1 1 15 15 DG H2'' H 1 2.566 0.003 . 2 . . . . . 18 DG H2'' . 27144 1 136 . 1 1 15 15 DG H3' H 1 5.138 0.003 . 1 . . . . . 18 DG H3' . 27144 1 137 . 1 1 15 15 DG H4' H 1 4.612 0.002 . 1 . . . . . 18 DG H4' . 27144 1 138 . 1 1 15 15 DG H5' H 1 4.378 0.002 . 2 . . . . . 18 DG H5' . 27144 1 139 . 1 1 15 15 DG H5'' H 1 4.317 0.002 . 2 . . . . . 18 DG H5'' . 27144 1 140 . 1 1 15 15 DG H8 H 1 7.784 0.001 . 1 . . . . . 18 DG H8 . 27144 1 141 . 1 1 16 16 DT H1' H 1 6.536 0 . 1 . . . . . 19 DT H1' . 27144 1 142 . 1 1 16 16 DT H2' H 1 2.643 0 . 2 . . . . . 19 DT H2' . 27144 1 143 . 1 1 16 16 DT H2'' H 1 2.48 0 . 2 . . . . . 19 DT H2'' . 27144 1 144 . 1 1 16 16 DT H3' H 1 5.115 0 . 1 . . . . . 19 DT H3' . 27144 1 145 . 1 1 16 16 DT H4' H 1 4.608 0.003 . 1 . . . . . 19 DT H4' . 27144 1 146 . 1 1 16 16 DT H5' H 1 4.332 0.002 . 2 . . . . . 19 DT H5' . 27144 1 147 . 1 1 16 16 DT H5'' H 1 4.274 0 . 2 . . . . . 19 DT H5'' . 27144 1 148 . 1 1 16 16 DT H6 H 1 7.885 0 . 1 . . . . . 19 DT H6 . 27144 1 149 . 1 1 16 16 DT H71 H 1 1.99 0.002 . 2 . . . . . 19 DT H71 . 27144 1 150 . 1 1 16 16 DT H72 H 1 1.99 0.002 . 2 . . . . . 19 DT H72 . 27144 1 151 . 1 1 16 16 DT H73 H 1 1.99 0.002 . 2 . . . . . 19 DT H73 . 27144 1 152 . 1 1 17 17 DG H1 H 1 11.326 0.002 . 1 . . . . . 20 DG H1 . 27144 1 153 . 1 1 17 17 DG H1' H 1 5.959 0 . 1 . . . . . 20 DG H1' . 27144 1 154 . 1 1 17 17 DG H2' H 1 2.799 0.002 . 2 . . . . . 20 DG H2' . 27144 1 155 . 1 1 17 17 DG H2'' H 1 2.366 0.003 . 2 . . . . . 20 DG H2'' . 27144 1 156 . 1 1 17 17 DG H3' H 1 5.096 0 . 1 . . . . . 20 DG H3' . 27144 1 157 . 1 1 17 17 DG H4' H 1 4.439 0.001 . 1 . . . . . 20 DG H4' . 27144 1 158 . 1 1 17 17 DG H5' H 1 4.323 0.002 . 2 . . . . . 20 DG H5' . 27144 1 159 . 1 1 17 17 DG H5'' H 1 4.265 0.003 . 2 . . . . . 20 DG H5'' . 27144 1 160 . 1 1 17 17 DG H8 H 1 7.901 0.001 . 1 . . . . . 20 DG H8 . 27144 1 161 . 1 1 18 18 DG H1 H 1 11.357 0.001 . 1 . . . . . 21 DG H1 . 27144 1 162 . 1 1 18 18 DG H1' H 1 6.042 0 . 1 . . . . . 21 DG H1' . 27144 1 163 . 1 1 18 18 DG H2' H 1 2.752 0 . 2 . . . . . 21 DG H2' . 27144 1 164 . 1 1 18 18 DG H2'' H 1 2.68 0.001 . 2 . . . . . 21 DG H2'' . 27144 1 165 . 1 1 18 18 DG H3' H 1 5.088 0.001 . 1 . . . . . 21 DG H3' . 27144 1 166 . 1 1 18 18 DG H4' H 1 4.524 0.003 . 1 . . . . . 21 DG H4' . 27144 1 167 . 1 1 18 18 DG H5' H 1 4.243 0 . 2 . . . . . 21 DG H5' . 27144 1 168 . 1 1 18 18 DG H5'' H 1 4.175 0.001 . 2 . . . . . 21 DG H5'' . 27144 1 169 . 1 1 18 18 DG H8 H 1 7.904 0.003 . 1 . . . . . 21 DG H8 . 27144 1 170 . 1 1 19 19 DG H1 H 1 11.036 0.001 . 1 . . . . . 22 DG H1 . 27144 1 171 . 1 1 19 19 DG H1' H 1 6.209 0.001 . 1 . . . . . 22 DG H1' . 27144 1 172 . 1 1 19 19 DG H2' H 1 2.603 0.002 . 2 . . . . . 22 DG H2' . 27144 1 173 . 1 1 19 19 DG H2'' H 1 2.549 0.002 . 2 . . . . . 22 DG H2'' . 27144 1 174 . 1 1 19 19 DG H3' H 1 5.037 0.002 . 1 . . . . . 22 DG H3' . 27144 1 175 . 1 1 19 19 DG H4' H 1 4.528 0.001 . 1 . . . . . 22 DG H4' . 27144 1 176 . 1 1 19 19 DG H5' H 1 4.31 0.001 . 2 . . . . . 22 DG H5' . 27144 1 177 . 1 1 19 19 DG H5'' H 1 4.242 0 . 2 . . . . . 22 DG H5'' . 27144 1 178 . 1 1 19 19 DG H8 H 1 7.661 0.002 . 1 . . . . . 22 DG H8 . 27144 1 179 . 1 1 20 20 DT H1' H 1 5.941 0.001 . 1 . . . . . 23 DT H1' . 27144 1 180 . 1 1 20 20 DT H2' H 1 2.23 0.002 . 2 . . . . . 23 DT H2' . 27144 1 181 . 1 1 20 20 DT H2'' H 1 1.83 0 . 2 . . . . . 23 DT H2'' . 27144 1 182 . 1 1 20 20 DT H3' H 1 4.773 0 . 1 . . . . . 23 DT H3' . 27144 1 183 . 1 1 20 20 DT H4' H 1 4.199 0 . 1 . . . . . 23 DT H4' . 27144 1 184 . 1 1 20 20 DT H5' H 1 4.123 0.001 . 2 . . . . . 23 DT H5' . 27144 1 185 . 1 1 20 20 DT H5'' H 1 4.081 0.002 . 2 . . . . . 23 DT H5'' . 27144 1 186 . 1 1 20 20 DT H6 H 1 7.328 0 . 1 . . . . . 23 DT H6 . 27144 1 187 . 1 1 20 20 DT H71 H 1 1.722 0.001 . 2 . . . . . 23 DT H71 . 27144 1 188 . 1 1 20 20 DT H72 H 1 1.722 0.001 . 2 . . . . . 23 DT H72 . 27144 1 189 . 1 1 20 20 DT H73 H 1 1.722 0.001 . 2 . . . . . 23 DT H73 . 27144 1 190 . 1 1 21 21 DA H1' H 1 5.902 0.001 . 1 . . . . . 24 DA H1' . 27144 1 191 . 1 1 21 21 DA H2 H 1 7.606 0 . 1 . . . . . 24 DA H2 . 27144 1 192 . 1 1 21 21 DA H2' H 1 2.484 0.002 . 2 . . . . . 24 DA H2' . 27144 1 193 . 1 1 21 21 DA H2'' H 1 2.297 0.002 . 2 . . . . . 24 DA H2'' . 27144 1 194 . 1 1 21 21 DA H3' H 1 4.755 0.001 . 1 . . . . . 24 DA H3' . 27144 1 195 . 1 1 21 21 DA H4' H 1 4.198 0.001 . 1 . . . . . 24 DA H4' . 27144 1 196 . 1 1 21 21 DA H5' H 1 3.915 0 . 2 . . . . . 24 DA H5' . 27144 1 197 . 1 1 21 21 DA H5'' H 1 3.883 0 . 2 . . . . . 24 DA H5'' . 27144 1 198 . 1 1 21 21 DA H8 H 1 8.019 0.001 . 1 . . . . . 24 DA H8 . 27144 1 199 . 1 1 22 22 DA H1' H 1 5.942 0.001 . 1 . . . . . 25 DA H1' . 27144 1 200 . 1 1 22 22 DA H2 H 1 7.658 0 . 1 . . . . . 25 DA H2 . 27144 1 201 . 1 1 22 22 DA H2' H 1 2.406 0 . 2 . . . . . 25 DA H2' . 27144 1 202 . 1 1 22 22 DA H2'' H 1 2.341 0.003 . 2 . . . . . 25 DA H2'' . 27144 1 203 . 1 1 22 22 DA H3' H 1 4.54 0.003 . 1 . . . . . 25 DA H3' . 27144 1 204 . 1 1 22 22 DA H4' H 1 4 0 . 1 . . . . . 25 DA H4' . 27144 1 205 . 1 1 22 22 DA H5' H 1 3.896 0.001 . 2 . . . . . 25 DA H5' . 27144 1 206 . 1 1 22 22 DA H5'' H 1 3.807 0 . 2 . . . . . 25 DA H5'' . 27144 1 207 . 1 1 22 22 DA H8 H 1 7.934 0.001 . 1 . . . . . 25 DA H8 . 27144 1 stop_ save_