data_18050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18050 _Entry.Title ; Structure of a bis-naphthalene bound to a thymine-thymine DNA mismatch ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-10 _Entry.Accession_date 2011-11-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Muriel Jourdan . . . 18050 2 Anton Granzhan . . . 18050 3 Regis Guillot . . . 18050 4 Pascal Dumy . . . 18050 5 Marie-Paule Teulade-Fichou . . . 18050 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18050 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID bisintercalation . 18050 'DNA thymine mismatch' . 18050 macrocyle . 18050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 179 18050 '31P chemical shifts' 9 18050 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-15 2011-11-10 update BMRB 'update entry citation' 18050 1 . . 2012-03-02 2011-11-10 original author 'original release' 18050 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LLJ 'BMRB Entry Tracking System' 18050 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18050 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22362757 _Citation.Full_citation . _Citation.Title 'Double threading through DNA: NMR structural study of a bis-naphthalene macrocycle bound to a thymine-thymine mismatch.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 40 _Citation.Journal_issue 11 _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 5115 _Citation.Page_last 5128 _Citation.Year 2012 _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 Muriel Jourdan . . . 18050 1 2 Anton Granzhan . . . 18050 1 3 Regis Guillot . . . 18050 1 4 Pascal Dumy . . . 18050 1 5 Marie-Paule Teulade-Fichou . . . 18050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18050 _Assembly.ID 1 _Assembly.Name DNA_1 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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_1 1 $DNA_1 A . yes native no no . . . 18050 1 2 DNA_2 2 $DNA_2 B . yes native no no . . . 18050 1 3 bis-naphthalene 3 $LLJ C . no native no no . . . 18050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_1 _Entity.Entry_ID 18050 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGTCGTAGTGC _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _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 3365.224 _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 1 DC . 18050 1 2 2 DG . 18050 1 3 3 DT . 18050 1 4 4 DC . 18050 1 5 5 DG . 18050 1 6 6 DT . 18050 1 7 7 DA . 18050 1 8 8 DG . 18050 1 9 9 DT . 18050 1 10 10 DG . 18050 1 11 11 DC . 18050 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 . DC 1 1 18050 1 . DG 2 2 18050 1 . DT 3 3 18050 1 . DC 4 4 18050 1 . DG 5 5 18050 1 . DT 6 6 18050 1 . DA 7 7 18050 1 . DG 8 8 18050 1 . DT 9 9 18050 1 . DG 10 10 18050 1 . DC 11 11 18050 1 stop_ save_ save_DNA_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_2 _Entity.Entry_ID 18050 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCACTTCGACG _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3334.213 _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 12 DG . 18050 2 2 13 DC . 18050 2 3 14 DA . 18050 2 4 15 DC . 18050 2 5 16 DT . 18050 2 6 17 DT . 18050 2 7 18 DC . 18050 2 8 19 DG . 18050 2 9 20 DA . 18050 2 10 21 DC . 18050 2 11 22 DG . 18050 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 18050 2 . DC 2 2 18050 2 . DA 3 3 18050 2 . DC 4 4 18050 2 . DT 5 5 18050 2 . DT 6 6 18050 2 . DC 7 7 18050 2 . DG 8 8 18050 2 . DA 9 9 18050 2 . DC 10 10 18050 2 . DG 11 11 18050 2 stop_ save_ save_LLJ _Entity.Sf_category entity _Entity.Sf_framecode LLJ _Entity.Entry_ID 18050 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name LLJ _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 LLJ _Entity.Nonpolymer_comp_label $chem_comp_LLJ _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 . LLJ . 18050 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18050 _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_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18050 1 2 2 $DNA_2 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18050 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 18050 _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_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18050 1 2 2 $DNA_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18050 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LLJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LLJ _Chem_comp.Entry_ID 18050 _Chem_comp.ID LLJ _Chem_comp.Provenance . _Chem_comp.Name 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code LLJ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-02-17 _Chem_comp.Modified_date 2012-02-17 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LLJ _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 4 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C32 H44 N4 O2' _Chem_comp.Formula_weight 516.717 _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 2LLJ _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 Fri Mar 2 14:29:19 2012 ; _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 c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2 SMILES 'OpenEye OEToolkits' 1.7.6 18050 LLJ c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18050 LLJ C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2 SMILES CACTVS 3.370 18050 LLJ C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2 SMILES_CANONICAL CACTVS 3.370 18050 LLJ GAVOKMJEFXZQJQ-UHFFFAOYSA-R InChIKey InChI 1.03 18050 LLJ InChI=1S/C32H40N4O2/c1-5-29-6-2-26-18-31(29)17-25(1)21-33-9-13-37-14-10-35-23-27-3-7-30-8-4-28(20-32(30)19-27)24-36-12-16-38-15-11-34-22-26/h1-8,17-20,33-36H,9-16,21-24H2/p+4 InChI InChI 1.03 18050 LLJ O4CC[NH2+]Cc2cc1cc(ccc1cc2)C[NH2+]CCOCC[NH2+]Cc5ccc3c(cc(cc3)C[NH2+]CC4)c5 SMILES ACDLabs 12.01 18050 LLJ 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 '6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 18050 LLJ 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 . . C . . N 0 . . . . yes no . . . . 19.852 . 24.637 . 33.004 . 7.157 -2.027 -0.050 1 . 18050 LLJ N1 . N1 . . N . . N 1 . . . . no no . . . . 20.092 . 17.139 . 33.042 . -3.072 -3.480 -0.462 2 . 18050 LLJ O1 . O1 . . O . . N 0 . . . . no no . . . . 18.197 . 18.617 . 34.398 . 0.409 -4.010 0.419 3 . 18050 LLJ C2 . C2 . . C . . N 0 . . . . yes no . . . . 19.696 . 23.702 . 34.023 . 5.777 -2.176 0.079 4 . 18050 LLJ N2 . N2 . . N . . N 1 . . . . no no . . . . 18.600 . 21.502 . 34.494 . 3.866 -3.557 -0.505 5 . 18050 LLJ O2 . O2 . . O . . N 0 . . . . no no . . . . 28.912 . 21.293 . 33.938 . -0.400 3.973 0.379 6 . 18050 LLJ C3 . C3 . . C . . N 0 . . . . yes no . . . . 21.119 . 25.133 . 32.687 . 7.726 -0.793 -0.119 7 . 18050 LLJ N3 . N3 . . N . . N 1 . . . . no no . . . . 28.193 . 19.915 . 31.576 . -3.893 3.572 -0.530 8 . 18050 LLJ C4 . C4 . . C . . N 0 . . . . yes no . . . . 22.228 . 24.737 . 33.436 . 6.913 0.352 -0.060 9 . 18050 LLJ N4 . N4 . . N . . N 1 . . . . no no . . . . 26.884 . 23.302 . 34.916 . 3.057 3.472 -0.423 10 . 18050 LLJ C5 . C5 . . C . . N 0 . . . . yes no . . . . 22.027 . 23.917 . 34.579 . 5.510 0.201 0.071 11 . 18050 LLJ C6 . C6 . . C . . N 0 . . . . yes no . . . . 20.765 . 23.400 . 34.870 . 4.958 -1.090 0.140 12 . 18050 LLJ C7 . C7 . . C . . N 0 . . . . yes no . . . . 23.536 . 25.008 . 33.002 . 7.463 1.643 -0.129 13 . 18050 LLJ C8 . C8 . . C . . N 0 . . . . yes no . . . . 24.549 . 24.508 . 33.781 . 6.643 2.728 -0.071 14 . 18050 LLJ C9 . C9 . . C . . N 0 . . . . yes no . . . . 24.394 . 23.791 . 34.964 . 5.263 2.580 0.056 15 . 18050 LLJ C10 . C10 . . C . . N 0 . . . . yes no . . . . 23.098 . 23.466 . 35.356 . 4.695 1.345 0.127 16 . 18050 LLJ C11 . C11 . . C . . N 0 . . . . no no . . . . 20.399 . 16.614 . 31.683 . -4.384 -3.800 0.115 17 . 18050 LLJ C12 . C12 . . C . . N 0 . . . . yes no . . . . 25.062 . 18.092 . 31.359 . -4.962 1.091 0.151 18 . 18050 LLJ C13 . C13 . . C . . N 0 . . . . yes no . . . . 26.049 . 18.893 . 30.787 . -5.781 2.177 0.095 19 . 18050 LLJ C14 . C14 . . C . . N 0 . . . . yes no . . . . 25.699 . 19.843 . 29.824 . -7.161 2.028 -0.030 20 . 18050 LLJ C15 . C15 . . C . . N 0 . . . . yes no . . . . 24.376 . 19.938 . 29.349 . -7.730 0.793 -0.101 21 . 18050 LLJ C16 . C16 . . C . . N 0 . . . . yes no . . . . 23.396 . 19.120 . 29.919 . -6.916 -0.351 -0.047 22 . 18050 LLJ C17 . C17 . . C . . N 0 . . . . yes no . . . . 23.738 . 18.212 . 30.942 . -5.513 -0.200 0.080 23 . 18050 LLJ C18 . C18 . . C . . N 0 . . . . yes no . . . . 22.084 . 19.182 . 29.445 . -7.466 -1.643 -0.119 24 . 18050 LLJ C19 . C19 . . C . . N 0 . . . . yes no . . . . 21.123 . 18.341 . 30.012 . -6.645 -2.727 -0.067 25 . 18050 LLJ C20 . C20 . . C . . N 0 . . . . yes no . . . . 21.462 . 17.453 . 31.028 . -5.265 -2.578 0.059 26 . 18050 LLJ C21 . C21 . . C . . N 0 . . . . yes no . . . . 22.766 . 17.388 . 31.507 . -4.698 -1.343 0.133 27 . 18050 LLJ C22 . C22 . . C . . N 0 . . . . no no . . . . 18.898 . 16.434 . 33.623 . -2.010 -4.007 0.405 28 . 18050 LLJ C23 . C23 . . C . . N 0 . . . . no no . . . . 18.372 . 17.238 . 34.814 . -0.734 -4.205 -0.416 29 . 18050 LLJ C24 . C24 . . C . . N 0 . . . . no no . . . . 17.498 . 19.443 . 35.347 . 1.630 -4.490 -0.149 30 . 18050 LLJ C25 . C25 . . C . . N 0 . . . . no no . . . . 17.279 . 20.821 . 34.716 . 2.814 -3.770 0.498 31 . 18050 LLJ C26 . C26 . . C . . N 0 . . . . no no . . . . 18.395 . 22.932 . 34.121 . 5.180 -3.557 0.152 32 . 18050 LLJ C27 . C27 . . C . . N 0 . . . . no no . . . . 27.497 . 18.661 . 31.147 . -5.184 3.558 0.171 33 . 18050 LLJ C28 . C28 . . C . . N 0 . . . . no no . . . . 29.450 . 19.589 . 32.320 . -2.805 3.720 0.445 34 . 18050 LLJ C29 . C29 . . C . . N 0 . . . . no no . . . . 29.963 . 20.836 . 33.060 . -1.618 4.422 -0.219 35 . 18050 LLJ C30 . C30 . . C . . N 0 . . . . no no . . . . 29.213 . 22.504 . 34.653 . 0.774 4.352 -0.343 36 . 18050 LLJ C31 . C31 . . C . . N 0 . . . . no no . . . . 28.075 . 22.768 . 35.655 . 2.017 3.993 0.473 37 . 18050 LLJ C32 . C32 . . C . . N 0 . . . . no no . . . . 25.604 . 23.213 . 35.696 . 4.383 3.802 0.116 38 . 18050 LLJ H1 . H1 . . H . . N 0 . . . . no no . . . . 18.988 . 24.981 . 32.455 . 7.784 -2.905 -0.091 39 . 18050 LLJ H3N2 . H3N2 . . H . . N 0 . . . . no no . . . . 19.140 . 21.455 . 35.335 . 3.832 -4.298 -1.189 40 . 18050 LLJ H4N2 . H4N2 . . H . . N 0 . . . . no no . . . . 19.090 . 21.037 . 33.757 . 3.719 -2.670 -0.962 41 . 18050 LLJ H3 . H3 . . H . . N 0 . . . . no no . . . . 21.240 . 25.822 . 31.864 . 8.797 -0.694 -0.218 42 . 18050 LLJ H6 . H6 . . H . . N 0 . . . . no no . . . . 20.616 . 22.775 . 35.738 . 3.891 -1.219 0.241 43 . 18050 LLJ HN1 . HN1 . . H . . N 0 . . . . no no . . . . 20.882 . 16.993 . 33.637 . -2.996 -3.897 -1.377 44 . 18050 LLJ H17 . H17 . . H . . N 0 . . . . no no . . . . 23.733 . 25.578 . 32.106 . 8.531 1.775 -0.228 45 . 18050 LLJ HN1A . HN1A . . H . . N 0 . . . . no no . . . . 19.898 . 18.118 . 32.980 . -2.975 -2.478 -0.541 46 . 18050 LLJ H18 . H18 . . H . . N 0 . . . . no no . . . . 25.560 . 24.687 . 33.445 . 7.068 3.720 -0.124 47 . 18050 LLJ H10 . H10 . . H . . N 0 . . . . no no . . . . 22.923 . 22.876 . 36.244 . 3.625 1.244 0.227 48 . 18050 LLJ H111 . H111 . . H . . N 0 . . . . no no . . . . 20.755 . 15.577 . 31.767 . -4.845 -4.607 -0.454 49 . 18050 LLJ H211 . H211 . . H . . N 0 . . . . no no . . . . 19.487 . 16.640 . 31.069 . -4.259 -4.111 1.152 50 . 18050 LLJ H12 . H12 . . H . . N 0 . . . . no no . . . . 25.324 . 17.378 . 32.126 . -3.894 1.221 0.248 51 . 18050 LLJ H14 . H14 . . H . . N 0 . . . . no no . . . . 26.453 . 20.514 . 29.439 . -7.789 2.905 -0.071 52 . 18050 LLJ H15 . H15 . . H . . N 0 . . . . no no . . . . 24.124 . 20.630 . 28.559 . -8.801 0.694 -0.197 53 . 18050 LLJ H18A . H18A . . H . . N 0 . . . . no no . . . . 21.817 . 19.868 . 28.654 . -8.534 -1.774 -0.215 54 . 18050 LLJ H19 . H19 . . H . . N 0 . . . . no no . . . . 20.104 . 18.381 . 29.657 . -7.069 -3.719 -0.122 55 . 18050 LLJ H21 . H21 . . H . . N 0 . . . . no no . . . . 23.022 . 16.708 . 32.306 . -3.627 -1.242 0.230 56 . 18050 LLJ H122 . H122 . . H . . N 0 . . . . no no . . . . 18.111 . 16.351 . 32.859 . -1.816 -3.301 1.213 57 . 18050 LLJ H222 . H222 . . H . . N 0 . . . . no no . . . . 19.191 . 15.428 . 33.958 . -2.324 -4.963 0.825 58 . 18050 LLJ H123 . H123 . . H . . N 0 . . . . no no . . . . 19.094 . 17.189 . 35.642 . -0.713 -3.485 -1.234 59 . 18050 LLJ H223 . H223 . . H . . N 0 . . . . no no . . . . 17.407 . 16.825 . 35.144 . -0.718 -5.216 -0.823 60 . 18050 LLJ H124 . H124 . . H . . N 0 . . . . no no . . . . 16.527 . 18.988 . 35.592 . 1.716 -5.562 0.028 61 . 18050 LLJ H224 . H224 . . H . . N 0 . . . . no no . . . . 18.097 . 19.545 . 36.264 . 1.631 -4.299 -1.222 62 . 18050 LLJ H125 . H125 . . H . . N 0 . . . . no no . . . . 16.661 . 21.435 . 35.388 . 3.208 -4.378 1.313 63 . 18050 LLJ H225 . H225 . . H . . N 0 . . . . no no . . . . 16.764 . 20.702 . 33.751 . 2.485 -2.808 0.889 64 . 18050 LLJ H126 . H126 . . H . . N 0 . . . . no no . . . . 17.761 . 23.407 . 34.884 . 5.838 -4.265 -0.352 65 . 18050 LLJ H226 . H226 . . H . . N 0 . . . . no no . . . . 17.888 . 22.972 . 33.146 . 5.064 -3.849 1.196 66 . 18050 LLJ H127 . H127 . . H . . N 0 . . . . no no . . . . 28.017 . 18.253 . 30.268 . -5.033 3.832 1.215 67 . 18050 LLJ H227 . H227 . . H . . N 0 . . . . no no . . . . 27.543 . 17.934 . 31.971 . -5.860 4.273 -0.298 68 . 18050 LLJ H128 . H128 . . H . . N 0 . . . . no no . . . . 29.245 . 18.791 . 33.049 . -3.152 4.314 1.290 69 . 18050 LLJ H228 . H228 . . H . . N 0 . . . . no no . . . . 30.216 . 19.247 . 31.608 . -2.495 2.735 0.795 70 . 18050 LLJ HN3 . HN3 . . H . . N 0 . . . . no no . . . . 28.421 . 20.458 . 30.768 . -3.776 2.707 -1.036 71 . 18050 LLJ H129 . H129 . . H . . N 0 . . . . no no . . . . 30.214 . 21.624 . 32.335 . -1.713 5.499 -0.084 72 . 18050 LLJ H229 . H229 . . H . . N 0 . . . . no no . . . . 30.857 . 20.581 . 33.648 . -1.608 4.189 -1.283 73 . 18050 LLJ HN3A . HN3A . . H . . N 0 . . . . no no . . . . 27.586 . 20.441 . 32.171 . -3.871 4.345 -1.179 74 . 18050 LLJ H130 . H130 . . H . . N 0 . . . . no no . . . . 30.165 . 22.391 . 35.192 . 0.800 3.822 -1.296 75 . 18050 LLJ H230 . H230 . . H . . N 0 . . . . no no . . . . 29.289 . 23.344 . 33.947 . 0.756 5.426 -0.526 76 . 18050 LLJ H131 . H131 . . H . . N 0 . . . . no no . . . . 28.406 . 23.505 . 36.402 . 1.760 3.234 1.212 77 . 18050 LLJ H231 . H231 . . H . . N 0 . . . . no no . . . . 27.804 . 21.829 . 36.161 . 2.387 4.884 0.981 78 . 18050 LLJ H132 . H132 . . H . . N 0 . . . . no no . . . . 25.404 . 22.154 . 35.914 . 4.829 4.600 -0.478 79 . 18050 LLJ H232 . H232 . . H . . N 0 . . . . no no . . . . 25.734 . 23.763 . 36.640 . 4.285 4.129 1.151 80 . 18050 LLJ HN4 . HN4 . . H . . N 0 . . . . no no . . . . 27.054 . 24.262 . 34.695 . 2.964 2.470 -0.499 81 . 18050 LLJ HN4A . HN4A . . H . . N 0 . . . . no no . . . . 26.776 . 22.779 . 34.070 . 2.953 3.889 -1.337 82 . 18050 LLJ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 yes N 1 . 18050 LLJ 2 . SING C1 C3 yes N 2 . 18050 LLJ 3 . SING C1 H1 no N 3 . 18050 LLJ 4 . SING N1 C11 no N 4 . 18050 LLJ 5 . SING N1 C22 no N 5 . 18050 LLJ 6 . SING N1 HN1 no N 6 . 18050 LLJ 7 . SING N1 HN1A no N 7 . 18050 LLJ 8 . SING O1 C23 no N 8 . 18050 LLJ 9 . SING O1 C24 no N 9 . 18050 LLJ 10 . SING C2 C6 yes N 10 . 18050 LLJ 11 . SING C2 C26 no N 11 . 18050 LLJ 12 . SING N2 C25 no N 12 . 18050 LLJ 13 . SING N2 C26 no N 13 . 18050 LLJ 14 . SING N2 H3N2 no N 14 . 18050 LLJ 15 . SING N2 H4N2 no N 15 . 18050 LLJ 16 . SING O2 C29 no N 16 . 18050 LLJ 17 . SING O2 C30 no N 17 . 18050 LLJ 18 . DOUB C3 C4 yes N 18 . 18050 LLJ 19 . SING C3 H3 no N 19 . 18050 LLJ 20 . SING N3 C27 no N 20 . 18050 LLJ 21 . SING N3 C28 no N 21 . 18050 LLJ 22 . SING N3 HN3 no N 22 . 18050 LLJ 23 . SING N3 HN3A no N 23 . 18050 LLJ 24 . SING C4 C5 yes N 24 . 18050 LLJ 25 . SING C4 C7 yes N 25 . 18050 LLJ 26 . SING N4 C31 no N 26 . 18050 LLJ 27 . SING N4 C32 no N 27 . 18050 LLJ 28 . SING N4 HN4 no N 28 . 18050 LLJ 29 . SING N4 HN4A no N 29 . 18050 LLJ 30 . DOUB C5 C6 yes N 30 . 18050 LLJ 31 . SING C5 C10 yes N 31 . 18050 LLJ 32 . SING C6 H6 no N 32 . 18050 LLJ 33 . DOUB C7 C8 yes N 33 . 18050 LLJ 34 . SING C7 H17 no N 34 . 18050 LLJ 35 . SING C8 C9 yes N 35 . 18050 LLJ 36 . SING C8 H18 no N 36 . 18050 LLJ 37 . DOUB C9 C10 yes N 37 . 18050 LLJ 38 . SING C9 C32 no N 38 . 18050 LLJ 39 . SING C10 H10 no N 39 . 18050 LLJ 40 . SING C11 C20 no N 40 . 18050 LLJ 41 . SING C11 H111 no N 41 . 18050 LLJ 42 . SING C11 H211 no N 42 . 18050 LLJ 43 . DOUB C12 C13 yes N 43 . 18050 LLJ 44 . SING C12 C17 yes N 44 . 18050 LLJ 45 . SING C12 H12 no N 45 . 18050 LLJ 46 . SING C13 C14 yes N 46 . 18050 LLJ 47 . SING C13 C27 no N 47 . 18050 LLJ 48 . DOUB C14 C15 yes N 48 . 18050 LLJ 49 . SING C14 H14 no N 49 . 18050 LLJ 50 . SING C15 C16 yes N 50 . 18050 LLJ 51 . SING C15 H15 no N 51 . 18050 LLJ 52 . DOUB C16 C17 yes N 52 . 18050 LLJ 53 . SING C16 C18 yes N 53 . 18050 LLJ 54 . SING C17 C21 yes N 54 . 18050 LLJ 55 . DOUB C18 C19 yes N 55 . 18050 LLJ 56 . SING C18 H18A no N 56 . 18050 LLJ 57 . SING C19 C20 yes N 57 . 18050 LLJ 58 . SING C19 H19 no N 58 . 18050 LLJ 59 . DOUB C20 C21 yes N 59 . 18050 LLJ 60 . SING C21 H21 no N 60 . 18050 LLJ 61 . SING C22 C23 no N 61 . 18050 LLJ 62 . SING C22 H122 no N 62 . 18050 LLJ 63 . SING C22 H222 no N 63 . 18050 LLJ 64 . SING C23 H123 no N 64 . 18050 LLJ 65 . SING C23 H223 no N 65 . 18050 LLJ 66 . SING C24 C25 no N 66 . 18050 LLJ 67 . SING C24 H124 no N 67 . 18050 LLJ 68 . SING C24 H224 no N 68 . 18050 LLJ 69 . SING C25 H125 no N 69 . 18050 LLJ 70 . SING C25 H225 no N 70 . 18050 LLJ 71 . SING C26 H126 no N 71 . 18050 LLJ 72 . SING C26 H226 no N 72 . 18050 LLJ 73 . SING C27 H127 no N 73 . 18050 LLJ 74 . SING C27 H227 no N 74 . 18050 LLJ 75 . SING C28 C29 no N 75 . 18050 LLJ 76 . SING C28 H128 no N 76 . 18050 LLJ 77 . SING C28 H228 no N 77 . 18050 LLJ 78 . SING C29 H129 no N 78 . 18050 LLJ 79 . SING C29 H229 no N 79 . 18050 LLJ 80 . SING C30 C31 no N 80 . 18050 LLJ 81 . SING C30 H130 no N 81 . 18050 LLJ 82 . SING C30 H230 no N 82 . 18050 LLJ 83 . SING C31 H131 no N 83 . 18050 LLJ 84 . SING C31 H231 no N 84 . 18050 LLJ 85 . SING C32 H132 no N 85 . 18050 LLJ 86 . SING C32 H232 no N 86 . 18050 LLJ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18050 _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 DNA_1 'natural abundance' . . 1 $DNA_1 . . 1.5 . . mM . . . . 18050 1 2 DNA_2 'natural abundance' . . 2 $DNA_2 . . 1.5 . . mM . . . . 18050 1 3 2_7-bisnaphthalene 'natural abundance' . . . . . . 1.5 . . mM . . . . 18050 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18050 1 5 D2O 'natural abundance' . . . . . . 10 . . * . . . . 18050 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 18050 _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' 0.06 . M 18050 1 pH 6 . pH 18050 1 pressure 1 . atm 18050 1 temperature 283 . K 18050 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18050 _Software.ID 1 _Software.Name AMBER _Software.Version 10.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 18050 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18050 1 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 18050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18050 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18050 _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 Varian UnityPlus . 500 . . . 18050 1 2 Spectrometer_2 Varian Unity . 800 . . . 18050 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 18050 _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 . . . . . . . . . . . . . . . . . . . . . 18050 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18050 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18050 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 18050 _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 water protons . . . . ppm 4.96 internal direct 1 . . . . . . . . . 18050 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 18050 _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' . . . 18050 1 2 '2D DQF-COSY' . . . 18050 1 3 '2D 1H-1H NOESY' . . . 18050 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 DC H1' H 1 5.77 . . 1 . . . A 1 DC H1' . 18050 1 2 . 1 1 1 1 DC H2' H 1 2.12 . . 2 . . . A 1 DC H2' . 18050 1 3 . 1 1 1 1 DC H2'' H 1 2.48 . . 2 . . . A 1 DC H2'' . 18050 1 4 . 1 1 1 1 DC H3' H 1 4.75 . . 1 . . . A 1 DC H3' . 18050 1 5 . 1 1 1 1 DC H4' H 1 4.08 . . 1 . . . A 1 DC H4' . 18050 1 6 . 1 1 1 1 DC H5 H 1 5.94 . . 1 . . . A 1 DC H5 . 18050 1 7 . 1 1 1 1 DC H6 H 1 7.70 . . 1 . . . A 1 DC H6 . 18050 1 8 . 1 1 1 1 DC H41 H 1 7.12 . . 2 . . . A 1 DC H41 . 18050 1 9 . 1 1 1 1 DC H42 H 1 8.14 . . 2 . . . A 1 DC H42 . 18050 1 10 . 1 1 2 2 DG H1 H 1 12.90 . . 1 . . . A 2 DG H1 . 18050 1 11 . 1 1 2 2 DG H1' H 1 6.03 . . 1 . . . A 2 DG H1' . 18050 1 12 . 1 1 2 2 DG H2' H 1 2.83 . . 2 . . . A 2 DG H2' . 18050 1 13 . 1 1 2 2 DG H2'' H 1 2.72 . . 2 . . . A 2 DG H2'' . 18050 1 14 . 1 1 2 2 DG H3' H 1 4.87 . . 1 . . . A 2 DG H3' . 18050 1 15 . 1 1 2 2 DG H4' H 1 4.39 . . 1 . . . A 2 DG H4' . 18050 1 16 . 1 1 2 2 DG H8 H 1 8.02 . . 1 . . . A 2 DG H8 . 18050 1 17 . 1 1 2 2 DG P P 31 -4.67 . . 1 . . . A 2 DG P . 18050 1 18 . 1 1 3 3 DT H1' H 1 6.03 . . 1 . . . A 3 DT H1' . 18050 1 19 . 1 1 3 3 DT H2' H 1 2.47 . . 2 . . . A 3 DT H2' . 18050 1 20 . 1 1 3 3 DT H2'' H 1 2.12 . . 2 . . . A 3 DT H2'' . 18050 1 21 . 1 1 3 3 DT H3 H 1 13.72 . . 1 . . . A 3 DT H3 . 18050 1 22 . 1 1 3 3 DT H3' H 1 4.88 . . 1 . . . A 3 DT H3' . 18050 1 23 . 1 1 3 3 DT H4' H 1 4.25 . . 1 . . . A 3 DT H4' . 18050 1 24 . 1 1 3 3 DT H6 H 1 7.27 . . 1 . . . A 3 DT H6 . 18050 1 25 . 1 1 3 3 DT H71 H 1 1.40 . . 1 . . . A 3 DT H7 . 18050 1 26 . 1 1 3 3 DT H72 H 1 1.40 . . 1 . . . A 3 DT H7 . 18050 1 27 . 1 1 3 3 DT H73 H 1 1.40 . . 1 . . . A 3 DT H7 . 18050 1 28 . 1 1 3 3 DT P P 31 -4.63 . . 1 . . . A 3 DT P . 18050 1 29 . 1 1 4 4 DC H1' H 1 5.62 . . 1 . . . A 4 DC H1' . 18050 1 30 . 1 1 4 4 DC H2' H 1 2.04 . . 2 . . . A 4 DC H2' . 18050 1 31 . 1 1 4 4 DC H2'' H 1 2.13 . . 2 . . . A 4 DC H2'' . 18050 1 32 . 1 1 4 4 DC H3' H 1 4.73 . . 1 . . . A 4 DC H3' . 18050 1 33 . 1 1 4 4 DC H4' H 1 4.15 . . 1 . . . A 4 DC H4' . 18050 1 34 . 1 1 4 4 DC H5 H 1 5.50 . . 1 . . . A 4 DC H5 . 18050 1 35 . 1 1 4 4 DC H6 H 1 7.26 . . 1 . . . A 4 DC H6 . 18050 1 36 . 1 1 4 4 DC H41 H 1 6.90 . . 2 . . . A 4 DC H41 . 18050 1 37 . 1 1 4 4 DC H42 H 1 8.50 . . 2 . . . A 4 DC H42 . 18050 1 38 . 1 1 4 4 DC P P 31 -4.88 . . 1 . . . A 4 DC P . 18050 1 39 . 1 1 5 5 DG H1 H 1 11.63 . . 1 . . . A 5 DG H1 . 18050 1 40 . 1 1 5 5 DG H1' H 1 6.07 . . 1 . . . A 5 DG H1' . 18050 1 41 . 1 1 5 5 DG H2' H 1 2.57 . . 2 . . . A 5 DG H2' . 18050 1 42 . 1 1 5 5 DG H2'' H 1 2.86 . . 2 . . . A 5 DG H2'' . 18050 1 43 . 1 1 5 5 DG H3' H 1 5.10 . . 1 . . . A 5 DG H3' . 18050 1 44 . 1 1 5 5 DG H8 H 1 7.91 . . 1 . . . A 5 DG H8 . 18050 1 45 . 1 1 6 6 DT H1' H 1 5.50 . . 1 . . . A 6 DT H1' . 18050 1 46 . 1 1 6 6 DT H2' H 1 1.50 . . 2 . . . A 6 DT H2' . 18050 1 47 . 1 1 6 6 DT H2'' H 1 2.12 . . 2 . . . A 6 DT H2'' . 18050 1 48 . 1 1 6 6 DT H3' H 1 4.75 . . 1 . . . A 6 DT H3' . 18050 1 49 . 1 1 6 6 DT H4' H 1 4.17 . . 1 . . . A 6 DT H4' . 18050 1 50 . 1 1 6 6 DT H6 H 1 7.16 . . 1 . . . A 6 DT H6 . 18050 1 51 . 1 1 6 6 DT H71 H 1 1.40 . . 1 . . . A 6 DT H7 . 18050 1 52 . 1 1 6 6 DT H72 H 1 1.40 . . 1 . . . A 6 DT H7 . 18050 1 53 . 1 1 6 6 DT H73 H 1 1.40 . . 1 . . . A 6 DT H7 . 18050 1 54 . 1 1 7 7 DA H1' H 1 6.04 . . 1 . . . A 7 DA H1' . 18050 1 55 . 1 1 7 7 DA H2' H 1 2.89 . . 2 . . . A 7 DA H2' . 18050 1 56 . 1 1 7 7 DA H2'' H 1 2.89 . . 2 . . . A 7 DA H2'' . 18050 1 57 . 1 1 7 7 DA H3' H 1 4.88 . . 1 . . . A 7 DA H3' . 18050 1 58 . 1 1 7 7 DA H4' H 1 4.31 . . 1 . . . A 7 DA H4' . 18050 1 59 . 1 1 7 7 DA H8 H 1 7.88 . . 1 . . . A 7 DA H8 . 18050 1 60 . 1 1 7 7 DA P P 31 -4.23 . . 1 . . . A 7 DA P . 18050 1 61 . 1 1 8 8 DG H1 H 1 12.44 . . 1 . . . A 8 DG H1 . 18050 1 62 . 1 1 8 8 DG H1' H 1 5.95 . . 1 . . . A 8 DG H1' . 18050 1 63 . 1 1 8 8 DG H2' H 1 2.57 . . 2 . . . A 8 DG H2' . 18050 1 64 . 1 1 8 8 DG H2'' H 1 2.75 . . 2 . . . A 8 DG H2'' . 18050 1 65 . 1 1 8 8 DG H3' H 1 4.47 . . 1 . . . A 8 DG H3' . 18050 1 66 . 1 1 8 8 DG H4' H 1 4.23 . . 1 . . . A 8 DG H4' . 18050 1 67 . 1 1 8 8 DG H8 H 1 7.80 . . 1 . . . A 8 DG H8 . 18050 1 68 . 1 1 8 8 DG P P 31 -4.91 . . 1 . . . A 8 DG P . 18050 1 69 . 1 1 9 9 DT H1' H 1 5.90 . . 1 . . . A 9 DT H1' . 18050 1 70 . 1 1 9 9 DT H2' H 1 2.12 . . 2 . . . A 9 DT H2' . 18050 1 71 . 1 1 9 9 DT H2'' H 1 2.50 . . 2 . . . A 9 DT H2'' . 18050 1 72 . 1 1 9 9 DT H3 H 1 13.72 . . 1 . . . A 9 DT H3 . 18050 1 73 . 1 1 9 9 DT H3' H 1 4.91 . . 1 . . . A 9 DT H3' . 18050 1 74 . 1 1 9 9 DT H4' H 1 4.25 . . 1 . . . A 9 DT H4' . 18050 1 75 . 1 1 9 9 DT H6 H 1 7.25 . . 1 . . . A 9 DT H6 . 18050 1 76 . 1 1 9 9 DT H71 H 1 1.34 . . 1 . . . A 9 DT H7 . 18050 1 77 . 1 1 9 9 DT H72 H 1 1.34 . . 1 . . . A 9 DT H7 . 18050 1 78 . 1 1 9 9 DT H73 H 1 1.34 . . 1 . . . A 9 DT H7 . 18050 1 79 . 1 1 10 10 DG H1 H 1 12.89 . . 1 . . . A 10 DG H1 . 18050 1 80 . 1 1 10 10 DG H1' H 1 5.96 . . 1 . . . A 10 DG H1' . 18050 1 81 . 1 1 10 10 DG H2' H 1 2.75 . . 2 . . . A 10 DG H2' . 18050 1 82 . 1 1 10 10 DG H2'' H 1 2.65 . . 2 . . . A 10 DG H2'' . 18050 1 83 . 1 1 10 10 DG H3' H 1 5.01 . . 1 . . . A 10 DG H3' . 18050 1 84 . 1 1 10 10 DG H4' H 1 4.38 . . 1 . . . A 10 DG H4' . 18050 1 85 . 1 1 10 10 DG H8 H 1 7.92 . . 1 . . . A 10 DG H8 . 18050 1 86 . 1 1 10 10 DG P P 31 -4.82 . . 1 . . . A 10 DG P . 18050 1 87 . 1 1 11 11 DC H1' H 1 6.21 . . 1 . . . A 11 DC H1' . 18050 1 88 . 1 1 11 11 DC H2' H 1 2.18 . . 2 . . . A 11 DC H2' . 18050 1 89 . 1 1 11 11 DC H2'' H 1 2.18 . . 2 . . . A 11 DC H2'' . 18050 1 90 . 1 1 11 11 DC H3' H 1 4.51 . . 1 . . . A 11 DC H3' . 18050 1 91 . 1 1 11 11 DC H4' H 1 4.14 . . 1 . . . A 11 DC H4' . 18050 1 92 . 1 1 11 11 DC H5 H 1 5.48 . . 1 . . . A 11 DC H5 . 18050 1 93 . 1 1 11 11 DC H6 H 1 7.48 . . 1 . . . A 11 DC H6 . 18050 1 94 . 1 1 11 11 DC H41 H 1 6.77 . . 2 . . . A 11 DC H41 . 18050 1 95 . 1 1 11 11 DC H42 H 1 8.26 . . 2 . . . A 11 DC H42 . 18050 1 96 . 1 1 11 11 DC P P 31 -4.58 . . 1 . . . A 11 DC P . 18050 1 97 . 2 2 1 1 DG H1 H 1 13.10 . . 1 . . . . 12 DG H1 . 18050 1 98 . 2 2 1 1 DG H1' H 1 5.99 . . 1 . . . . 12 DG H1' . 18050 1 99 . 2 2 1 1 DG H2' H 1 2.66 . . 2 . . . . 12 DG H2' . 18050 1 100 . 2 2 1 1 DG H2'' H 1 2.80 . . 2 . . . . 12 DG H2'' . 18050 1 101 . 2 2 1 1 DG H3' H 1 4.85 . . 1 . . . . 12 DG H3' . 18050 1 102 . 2 2 1 1 DG H4' H 1 4.24 . . 1 . . . . 12 DG H4' . 18050 1 103 . 2 2 1 1 DG H8 H 1 7.97 . . 1 . . . . 12 DG H8 . 18050 1 104 . 2 2 2 2 DC H1' H 1 5.69 . . 1 . . . . 13 DC H1' . 18050 1 105 . 2 2 2 2 DC H2' H 1 2.19 . . 2 . . . . 13 DC H2' . 18050 1 106 . 2 2 2 2 DC H2'' H 1 2.47 . . 2 . . . . 13 DC H2'' . 18050 1 107 . 2 2 2 2 DC H3' H 1 4.90 . . 1 . . . . 13 DC H3' . 18050 1 108 . 2 2 2 2 DC H4' H 1 4.23 . . 1 . . . . 13 DC H4' . 18050 1 109 . 2 2 2 2 DC H5 H 1 5.43 . . 1 . . . . 13 DC H5 . 18050 1 110 . 2 2 2 2 DC H6 H 1 7.48 . . 1 . . . . 13 DC H6 . 18050 1 111 . 2 2 2 2 DC H41 H 1 6.59 . . 2 . . . . 13 DC H41 . 18050 1 112 . 2 2 2 2 DC H42 H 1 8.48 . . 2 . . . . 13 DC H42 . 18050 1 113 . 2 2 3 3 DA H1' H 1 6.22 . . 1 . . . . 14 DA H1' . 18050 1 114 . 2 2 3 3 DA H2 H 1 7.77 . . 1 . . . . 14 DA H2 . 18050 1 115 . 2 2 3 3 DA H2' H 1 2.71 . . 2 . . . . 14 DA H2' . 18050 1 116 . 2 2 3 3 DA H2'' H 1 2.85 . . 2 . . . . 14 DA H2'' . 18050 1 117 . 2 2 3 3 DA H3' H 1 5.08 . . 1 . . . . 14 DA H3' . 18050 1 118 . 2 2 3 3 DA H4' H 1 4.44 . . 1 . . . . 14 DA H4' . 18050 1 119 . 2 2 3 3 DA H8 H 1 8.25 . . 1 . . . . 14 DA H8 . 18050 1 120 . 2 2 4 4 DC H1' H 1 5.78 . . 1 . . . . 15 DC H1' . 18050 1 121 . 2 2 4 4 DC H2' H 1 2.32 . . 2 . . . . 15 DC H2' . 18050 1 122 . 2 2 4 4 DC H2'' H 1 1.72 . . 2 . . . . 15 DC H2'' . 18050 1 123 . 2 2 4 4 DC H3' H 1 4.70 . . 1 . . . . 15 DC H3' . 18050 1 124 . 2 2 4 4 DC H4' H 1 4.28 . . 1 . . . . 15 DC H4' . 18050 1 125 . 2 2 4 4 DC H5 H 1 5.07 . . 1 . . . . 15 DC H5 . 18050 1 126 . 2 2 4 4 DC H6 H 1 7.15 . . 1 . . . . 15 DC H6 . 18050 1 127 . 2 2 4 4 DC H41 H 1 6.65 . . 2 . . . . 15 DC H41 . 18050 1 128 . 2 2 4 4 DC H42 H 1 8.02 . . 2 . . . . 15 DC H42 . 18050 1 129 . 2 2 5 5 DT H1' H 1 6.10 . . 1 . . . . 16 DT H1' . 18050 1 130 . 2 2 5 5 DT H2' H 1 2.20 . . 2 . . . . 16 DT H2' . 18050 1 131 . 2 2 5 5 DT H2'' H 1 2.40 . . 2 . . . . 16 DT H2'' . 18050 1 132 . 2 2 5 5 DT H3 H 1 12.82 . . 1 . . . . 16 DT H3 . 18050 1 133 . 2 2 5 5 DT H3' H 1 4.75 . . 1 . . . . 16 DT H3' . 18050 1 134 . 2 2 5 5 DT H4' H 1 4.24 . . 1 . . . . 16 DT H4' . 18050 1 135 . 2 2 5 5 DT H6 H 1 7.11 . . 1 . . . . 16 DT H6 . 18050 1 136 . 2 2 5 5 DT H71 H 1 1.11 . . 1 . . . . 16 DT H7 . 18050 1 137 . 2 2 5 5 DT H72 H 1 1.11 . . 1 . . . . 16 DT H7 . 18050 1 138 . 2 2 5 5 DT H73 H 1 1.11 . . 1 . . . . 16 DT H7 . 18050 1 139 . 2 2 6 6 DT H1' H 1 5.97 . . 1 . . . . 17 DT H1' . 18050 1 140 . 2 2 6 6 DT H2' H 1 2.42 . . 2 . . . . 17 DT H2' . 18050 1 141 . 2 2 6 6 DT H2'' H 1 2.55 . . 2 . . . . 17 DT H2'' . 18050 1 142 . 2 2 6 6 DT H3' H 1 5.04 . . 1 . . . . 17 DT H3' . 18050 1 143 . 2 2 6 6 DT H4' H 1 4.12 . . 1 . . . . 17 DT H4' . 18050 1 144 . 2 2 6 6 DT H6 H 1 7.89 . . 1 . . . . 17 DT H6 . 18050 1 145 . 2 2 6 6 DT H71 H 1 2.04 . . 1 . . . . 17 DT H7 . 18050 1 146 . 2 2 6 6 DT H72 H 1 2.04 . . 1 . . . . 17 DT H7 . 18050 1 147 . 2 2 6 6 DT H73 H 1 2.04 . . 1 . . . . 17 DT H7 . 18050 1 148 . 2 2 7 7 DC H1' H 1 5.42 . . 1 . . . . 18 DC H1' . 18050 1 149 . 2 2 7 7 DC H2' H 1 2.19 . . 2 . . . . 18 DC H2' . 18050 1 150 . 2 2 7 7 DC H2'' H 1 2.37 . . 2 . . . . 18 DC H2'' . 18050 1 151 . 2 2 7 7 DC H3' H 1 4.76 . . 1 . . . . 18 DC H3' . 18050 1 152 . 2 2 7 7 DC H4' H 1 4.22 . . 1 . . . . 18 DC H4' . 18050 1 153 . 2 2 7 7 DC H5 H 1 5.92 . . 1 . . . . 18 DC H5 . 18050 1 154 . 2 2 7 7 DC H6 H 1 7.65 . . 1 . . . . 18 DC H6 . 18050 1 155 . 2 2 7 7 DC H41 H 1 6.95 . . 2 . . . . 18 DC H41 . 18050 1 156 . 2 2 7 7 DC H42 H 1 7.84 . . 2 . . . . 18 DC H42 . 18050 1 157 . 2 2 8 8 DG H1 H 1 12.71 . . 1 . . . . 19 DG H1 . 18050 1 158 . 2 2 8 8 DG H1' H 1 5.54 . . 1 . . . . 19 DG H1' . 18050 1 159 . 2 2 8 8 DG H2' H 1 2.73 . . 2 . . . . 19 DG H2' . 18050 1 160 . 2 2 8 8 DG H2'' H 1 2.78 . . 2 . . . . 19 DG H2'' . 18050 1 161 . 2 2 8 8 DG H3' H 1 5.03 . . 1 . . . . 19 DG H3' . 18050 1 162 . 2 2 8 8 DG H4' H 1 4.37 . . 1 . . . . 19 DG H4' . 18050 1 163 . 2 2 8 8 DG H8 H 1 7.92 . . 1 . . . . 19 DG H8 . 18050 1 164 . 2 2 9 9 DA H1' H 1 6.25 . . 1 . . . . 20 DA H1' . 18050 1 165 . 2 2 9 9 DA H2 H 1 7.88 . . 1 . . . . 20 DA H2 . 18050 1 166 . 2 2 9 9 DA H2' H 1 2.70 . . 2 . . . . 20 DA H2' . 18050 1 167 . 2 2 9 9 DA H2'' H 1 2.91 . . 2 . . . . 20 DA H2'' . 18050 1 168 . 2 2 9 9 DA H3' H 1 5.06 . . 1 . . . . 20 DA H3' . 18050 1 169 . 2 2 9 9 DA H4' H 1 4.49 . . 1 . . . . 20 DA H4' . 18050 1 170 . 2 2 9 9 DA H8 H 1 8.23 . . 1 . . . . 20 DA H8 . 18050 1 171 . 2 2 9 9 DA P P 31 -4.76 . . 1 . . . . 20 DA P . 18050 1 172 . 2 2 10 10 DC H1' H 1 5.63 . . 1 . . . . 21 DC H1' . 18050 1 173 . 2 2 10 10 DC H2' H 1 1.87 . . 2 . . . . 21 DC H2' . 18050 1 174 . 2 2 10 10 DC H2'' H 1 2.30 . . 2 . . . . 21 DC H2'' . 18050 1 175 . 2 2 10 10 DC H3' H 1 4.83 . . 1 . . . . 21 DC H3' . 18050 1 176 . 2 2 10 10 DC H4' H 1 4.26 . . 1 . . . . 21 DC H4' . 18050 1 177 . 2 2 10 10 DC H5 H 1 5.30 . . 1 . . . . 21 DC H5 . 18050 1 178 . 2 2 10 10 DC H6 H 1 7.26 . . 1 . . . . 21 DC H6 . 18050 1 179 . 2 2 10 10 DC H41 H 1 6.75 . . 2 . . . . 21 DC H41 . 18050 1 180 . 2 2 10 10 DC H42 H 1 8.37 . . 2 . . . . 21 DC H42 . 18050 1 181 . 2 2 11 11 DG H1 H 1 12.90 . . 1 . . . . 22 DG H1 . 18050 1 182 . 2 2 11 11 DG H1' H 1 6.16 . . 1 . . . . 22 DG H1' . 18050 1 183 . 2 2 11 11 DG H2' H 1 2.62 . . 2 . . . . 22 DG H2' . 18050 1 184 . 2 2 11 11 DG H2'' H 1 2.36 . . 2 . . . . 22 DG H2'' . 18050 1 185 . 2 2 11 11 DG H3' H 1 4.67 . . 1 . . . . 22 DG H3' . 18050 1 186 . 2 2 11 11 DG H4' H 1 4.19 . . 1 . . . . 22 DG H4' . 18050 1 187 . 2 2 11 11 DG H8 H 1 7.92 . . 1 . . . . 22 DG H8 . 18050 1 188 . 2 2 11 11 DG P P 31 -4.56 . . 1 . . . . 22 DG P . 18050 1 stop_ save_