data_4412 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4412 _Entry.Title ; DNA DECAMER DUPLEX CONTAINING T5-T6 PHOTOADDUCT ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-09-17 _Entry.Accession_date 1999-09-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 J. Lee . -H. . 4412 2 Y. Choi . -J. . 4412 3 B. Choi . -S. . 4412 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4412 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 169 4412 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2013-08-09 1999-09-17 update BMRB 'update non-standard residue based PDB entry 1QL5' 4412 2 . . 2010-07-15 1999-09-17 update BMRB 'update DNA residue label to two-letter code' 4412 1 . . 2000-06-19 1999-09-17 original author 'original release' 4412 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1QL5 . 4412 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4412 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20200612 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Lee, J-H., Choi, Y-J., and Choi, B-S., "Solution Structure of the DNA Decamer Duplex Containing a 3'-T.T base pair of the cis-syn Cyclobutane Pyrimidine Dimer: Implication for the Mutagenic Property of the cis-syn Dimer," Nuc. Acids Res. 28, 1794-1801 (2000). ; _Citation.Title ; Solution Structure of the DNA Decamer Duplex Containing a 3'-T.T base pair of the cis-syn Cyclobutane Pyrimidine Dimer: Implication for the Mutagenic Property of the cis-syn Dimer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 28 _Citation.Journal_issue 8 _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 1794 _Citation.Page_last 1801 _Citation.Year 2000 _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 J. Lee . -H. . 4412 1 2 Y. Choi . -J. . 4412 1 3 B. Choi . -S. . 4412 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cis-syn dimer' 4412 1 'DEOXYRIBONUCLEIC ACID' 4412 1 'DNA PHOTOPRODUCT' 4412 1 MUTAGENESIS 4412 1 NMR 4412 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_cis-syn_dimer _Assembly.Sf_category assembly _Assembly.Sf_framecode cis-syn_dimer _Assembly.Entry_ID 4412 _Assembly.ID 1 _Assembly.Name 'DNA (5'-D(*CP*GP*CP*AP*TP*+TP*AP*CP*GP*C)- 3')' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'heterodimer duplex' 4412 1 stop_ 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 strand+ 1 $strand+ . . . native . . . . . 4412 1 2 strand- 2 $strand- . . . native . . . . . 4412 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cis-syn dimer' abbreviation 4412 1 'DNA (5'-D(*CP*GP*CP*AP*TP*+TP*AP*CP*GP*C)- 3')' system 4412 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_strand+ _Entity.Sf_category entity _Entity.Sf_framecode strand+ _Entity.Entry_ID 4412 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA (5'-D(*CP*GP*CP*AP*TP*+TP*AP*CP*GP*C)- 3')' _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 CGCAXXACGC _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not applicable' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cis-syn dimer' abbreviation 4412 1 'DNA (5'-D(*CP*GP*CP*AP*TP*+TP*AP*CP*GP*C)- 3')' common 4412 1 none variant 4412 1 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 . DC . 4412 1 2 . DG . 4412 1 3 . DC . 4412 1 4 . DA . 4412 1 5 . PBT . 4412 1 6 . PBT . 4412 1 7 . DA . 4412 1 8 . DC . 4412 1 9 . DG . 4412 1 10 . DC . 4412 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 4412 1 . DG 2 2 4412 1 . DC 3 3 4412 1 . DA 4 4 4412 1 . +T 5 5 4412 1 . +T 6 6 4412 1 . DA 7 7 4412 1 . DC 8 8 4412 1 . DG 9 9 4412 1 . DC 10 10 4412 1 stop_ save_ save_strand- _Entity.Sf_category entity _Entity.Sf_framecode strand- _Entity.Entry_ID 4412 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name strand- _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 GCGTTATGCG _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not applicable' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cis-syn dimer' abbreviation 4412 2 strand- common 4412 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 11 DG . 4412 2 2 12 DC . 4412 2 3 13 DG . 4412 2 4 14 DT . 4412 2 5 15 DT . 4412 2 6 16 DA . 4412 2 7 17 DT . 4412 2 8 18 DG . 4412 2 9 19 DC . 4412 2 10 20 DG . 4412 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 4412 2 . DC 2 2 4412 2 . DG 3 3 4412 2 . DT 4 4 4412 2 . DT 5 5 4412 2 . DA 6 6 4412 2 . DT 7 7 4412 2 . DG 8 8 4412 2 . DC 9 9 4412 2 . DG 10 10 4412 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 4412 _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 $strand+ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . unclassified . . 4412 1 2 2 $strand- . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . unclassified . . 4412 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 4412 _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 $strand+ . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4412 1 2 2 $strand- . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4412 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PBT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PBT _Chem_comp.Entry_ID 4412 _Chem_comp.ID PBT _Chem_comp.Provenance PDB _Chem_comp.Name '[3-HYDROXY-5-(5-METHYL-2,4-DIOXOTETRAHYDRO-1(2H)-PYRIMIDINYL)TETRAHYDRO-2-FURANYL]METHYL DIHYDROGEN PHOSPHATE' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code PBT _Chem_comp.PDB_code PBT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code PBT _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N2 O8 P' _Chem_comp.Formula_weight 324.224 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4412 PBT C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 4412 PBT C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES CACTVS 3.341 4412 PBT C[C@@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4412 PBT InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-,8-/m1/s1 InChI InChI 1.03 4412 PBT O=C1N(CC(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 4412 PBT PGRQANKWVMVANW-ULAWRXDQSA-N InChIKey InChI 1.03 4412 PBT 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 '[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4412 PBT '5'-thymidylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4412 PBT 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 P P P P . P . . N 0 . . . 1 no no . . . . -1.362 . -7.164 . 2.554 . -3.968 -1.665 3.118 1 . 4412 PBT O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . -2.019 . -7.318 . 3.870 . -3.912 -2.311 1.636 2 . 4412 PBT O2P O2P O2P O2P . O . . N 0 . . . 1 no yes . . . . . . . . . . -4.901 -0.360 2.920 3 . 4412 PBT O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . -0.680 . -8.347 . 1.989 . -4.406 -2.599 4.208 4 . 4412 PBT O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -2.410 . -6.632 . 1.455 . -2.493 -1.028 3.315 5 . 4412 PBT C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -3.831 . -6.845 . 1.376 . -2.005 -0.136 2.327 6 . 4412 PBT C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -4.442 . -6.310 . 0.081 . -0.611 0.328 2.728 7 . 4412 PBT O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -4.652 . -4.857 . 0.165 . 0.247 -0.829 2.764 8 . 4412 PBT C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -3.508 . -6.528 . -1.128 . 0.008 1.286 1.720 9 . 4412 PBT O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -4.223 . -6.976 . -2.305 . 0.965 2.121 2.368 10 . 4412 PBT C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -2.938 . -5.074 . -1.375 . 0.710 0.360 0.754 11 . 4412 PBT C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -4.285 . -4.325 . -1.088 . 1.157 -0.778 1.657 12 . 4412 PBT N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -4.399 . -2.803 . -1.131 . 1.164 -2.047 0.989 13 . 4412 PBT C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -5.677 . -2.367 . -1.652 . 2.326 -2.535 0.382 14 . 4412 PBT O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -6.663 . -3.106 . -1.767 . 3.415 -1.956 0.400 15 . 4412 PBT N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -5.792 . -1.021 . -2.078 . 2.173 -3.767 -0.267 16 . 4412 PBT C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -4.823 . 0.006 . -1.996 . 1.083 -4.633 -0.213 17 . 4412 PBT O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -5.092 . 1.165 . -2.325 . 1.030 -5.682 -0.852 18 . 4412 PBT C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -3.635 . -0.302 . -1.106 . 0.011 -4.203 0.774 19 . 4412 PBT C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . -2.346 . 0.476 . -1.445 . -1.324 -4.878 0.481 20 . 4412 PBT C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -3.309 . -1.865 . -0.929 . -0.124 -2.687 0.747 21 . 4412 PBT H1P H1P H1P H1P . H . . N 0 . . . 1 no no . . . . -1.359 . -7.351 . 4.552 . -4.684 -2.823 1.313 22 . 4412 PBT H2P H2P H2P H2P . H . . N 0 . . . 1 no no . . . . 0.422 . 0.099 . -0.845 . -5.874 -0.475 2.871 23 . 4412 PBT H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . -4.295 . -6.301 . 2.212 . -1.971 -0.654 1.366 24 . 4412 PBT H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . -4.022 . -7.927 . 1.428 . -2.683 0.718 2.254 25 . 4412 PBT H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -5.388 . -6.855 . -0.052 . -0.644 0.753 3.736 26 . 4412 PBT H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -2.749 . -7.301 . -0.937 . -0.722 1.941 1.236 27 . 4412 PBT HA HA HA HA . H . . N 0 . . . 1 no no . . . . -5.145 . -7.074 . -2.098 . 1.332 2.718 1.693 28 . 4412 PBT H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . -2.458 . -4.884 . -2.346 . -0.003 -0.001 0.003 29 . 4412 PBT H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . -2.111 . -4.792 . -0.706 . 1.556 0.818 0.232 30 . 4412 PBT H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -4.949 . -4.505 . -1.946 . 2.163 -0.604 2.054 31 . 4412 PBT H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.667 . -0.765 . -2.488 . 2.965 -4.080 -0.822 32 . 4412 PBT H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -3.990 . 0.069 . -0.133 . 0.354 -4.523 1.766 33 . 4412 PBT H5M1 H5M1 H5M1 1H5M . H . . N 0 . . . 0 no no . . . . -1.941 . 0.115 . -2.402 . -1.965 -4.861 1.367 34 . 4412 PBT H5M2 H5M2 H5M2 2H5M . H . . N 0 . . . 0 no no . . . . -1.603 . 0.319 . -0.649 . -1.845 -4.365 -0.332 35 . 4412 PBT H5M3 H5M3 H5M3 3H5M . H . . N 0 . . . 0 no no . . . . -2.575 . 1.549 . -1.526 . -1.170 -5.921 0.188 36 . 4412 PBT H6C1 H6C1 H6C1 1H6C . H . . N 0 . . . 0 no no . . . . -2.582 . -2.097 . -1.721 . -0.484 -2.336 -0.228 37 . 4412 PBT H6C2 H6C2 H6C2 2H6C . H . . N 0 . . . 0 no no . . . . -2.956 . -2.003 . 0.104 . -0.829 -2.358 1.519 38 . 4412 PBT 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 P O1P no N 1 . 4412 PBT 2 . SING P O2P no N 2 . 4412 PBT 3 . DOUB P O3P no N 3 . 4412 PBT 4 . SING P O5' no N 4 . 4412 PBT 5 . SING O1P H1P no N 5 . 4412 PBT 6 . SING O2P H2P no N 6 . 4412 PBT 7 . SING O5' C5' no N 7 . 4412 PBT 8 . SING C5' C4' no N 8 . 4412 PBT 9 . SING C5' H5'1 no N 9 . 4412 PBT 10 . SING C5' H5'2 no N 10 . 4412 PBT 11 . SING C4' O4' no N 11 . 4412 PBT 12 . SING C4' C3' no N 12 . 4412 PBT 13 . SING C4' H4' no N 13 . 4412 PBT 14 . SING O4' C1' no N 14 . 4412 PBT 15 . SING C3' O3' no N 15 . 4412 PBT 16 . SING C3' C2' no N 16 . 4412 PBT 17 . SING C3' H3' no N 17 . 4412 PBT 18 . SING O3' HA no N 18 . 4412 PBT 19 . SING C2' C1' no N 19 . 4412 PBT 20 . SING C2' H2'1 no N 20 . 4412 PBT 21 . SING C2' H2'2 no N 21 . 4412 PBT 22 . SING C1' N1 no N 22 . 4412 PBT 23 . SING C1' H1' no N 23 . 4412 PBT 24 . SING N1 C2 no N 24 . 4412 PBT 25 . SING N1 C6 no N 25 . 4412 PBT 26 . DOUB C2 O2 no N 26 . 4412 PBT 27 . SING C2 N3 no N 27 . 4412 PBT 28 . SING N3 C4 no N 28 . 4412 PBT 29 . SING N3 H3 no N 29 . 4412 PBT 30 . DOUB C4 O4 no N 30 . 4412 PBT 31 . SING C4 C5 no N 31 . 4412 PBT 32 . SING C5 C5M no N 32 . 4412 PBT 33 . SING C5 C6 no N 33 . 4412 PBT 34 . SING C5 H5 no N 34 . 4412 PBT 35 . SING C5M H5M1 no N 35 . 4412 PBT 36 . SING C5M H5M2 no N 36 . 4412 PBT 37 . SING C5M H5M3 no N 37 . 4412 PBT 38 . SING C6 H6C1 no N 38 . 4412 PBT 39 . SING C6 H6C2 no N 39 . 4412 PBT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4412 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*CP*GP*CP*AP*TP*+TP*AP*CP*GP*C)- 3')' . . . 1 $strand+ . . 1.0 . . mM . . . . 4412 1 2 strand- . . . 2 $strand- . . 1.0 . . mM . . . . 4412 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4412 _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 pH 6.6 0.1 n/a 4412 1 temperature 274.0 1 K 4412 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4412 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4412 _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 NMR_spectrometer Bruker DMX . 600 . . . 4412 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 4412 _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 NOESY . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4412 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4412 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details NOESY save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4412 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4412 1 H 1 TSP 'methyl proton' . . . . ppm 0.00 internal direct . internal cylindrical parallel_to_Bo . . . . . . 4412 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4412 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 $sample_1 . 4412 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 H41 H 1 8.23 . . . . . . . . . . . 4412 1 2 . 1 1 1 1 DC H42 H 1 7.15 . . . . . . . . . . . 4412 1 3 . 1 1 1 1 DC H5 H 1 5.87 . . . . . . . . . . . 4412 1 4 . 1 1 1 1 DC H6 H 1 7.66 . . . . . . . . . . . 4412 1 5 . 1 1 1 1 DC H1' H 1 5.73 . . . . . . . . . . . 4412 1 6 . 1 1 1 1 DC H2' H 1 2.03 . . . . . . . . . . . 4412 1 7 . 1 1 1 1 DC H2'' H 1 2.45 . . . . . . . . . . . 4412 1 8 . 1 1 1 1 DC H3' H 1 4.74 . . . . . . . . . . . 4412 1 9 . 1 1 1 1 DC H4' H 1 4.11 . . . . . . . . . . . 4412 1 10 . 1 1 2 2 DG H1 H 1 13.14 . . . . . . . . . . . 4412 1 11 . 1 1 2 2 DG H8 H 1 8.01 . . . . . . . . . . . 4412 1 12 . 1 1 2 2 DG H1' H 1 5.95 . . . . . . . . . . . 4412 1 13 . 1 1 2 2 DG H2' H 1 2.70 . . . . . . . . . . . 4412 1 14 . 1 1 2 2 DG H2'' H 1 2.80 . . . . . . . . . . . 4412 1 15 . 1 1 2 2 DG H3' H 1 5.01 . . . . . . . . . . . 4412 1 16 . 1 1 2 2 DG H4' H 1 4.39 . . . . . . . . . . . 4412 1 17 . 1 1 3 3 DC H41 H 1 8.42 . . . . . . . . . . . 4412 1 18 . 1 1 3 3 DC H42 H 1 6.66 . . . . . . . . . . . 4412 1 19 . 1 1 3 3 DC H5 H 1 5.49 . . . . . . . . . . . 4412 1 20 . 1 1 3 3 DC H6 H 1 7.44 . . . . . . . . . . . 4412 1 21 . 1 1 3 3 DC H1' H 1 5.63 . . . . . . . . . . . 4412 1 22 . 1 1 3 3 DC H2' H 1 2.14 . . . . . . . . . . . 4412 1 23 . 1 1 3 3 DC H2'' H 1 2.46 . . . . . . . . . . . 4412 1 24 . 1 1 3 3 DC H3' H 1 4.89 . . . . . . . . . . . 4412 1 25 . 1 1 3 3 DC H4' H 1 4.24 . . . . . . . . . . . 4412 1 26 . 1 1 4 4 DA H2 H 1 7.87 . . . . . . . . . . . 4412 1 27 . 1 1 4 4 DA H8 H 1 8.38 . . . . . . . . . . . 4412 1 28 . 1 1 4 4 DA H1' H 1 6.41 . . . . . . . . . . . 4412 1 29 . 1 1 4 4 DA H2' H 1 2.73 . . . . . . . . . . . 4412 1 30 . 1 1 4 4 DA H2'' H 1 2.87 . . . . . . . . . . . 4412 1 31 . 1 1 4 4 DA H3' H 1 5.04 . . . . . . . . . . . 4412 1 32 . 1 1 4 4 DA H4' H 1 4.48 . . . . . . . . . . . 4412 1 33 . 1 1 5 5 PBT H3 H 1 11.94 . . . . . . . . . . . 4412 1 34 . 1 1 5 5 PBT H6C1 H 1 4.40 . . . . . . . . . . . 4412 1 35 . 1 1 5 5 PBT H6C2 H 1 4.40 . . . . . . . . . . . 4412 1 36 . 1 1 5 5 PBT H5M1 H 1 0.75 . . . . . . . . . . . 4412 1 37 . 1 1 5 5 PBT H5M2 H 1 0.75 . . . . . . . . . . . 4412 1 38 . 1 1 5 5 PBT H5M3 H 1 0.75 . . . . . . . . . . . 4412 1 39 . 1 1 5 5 PBT H1' H 1 5.45 . . . . . . . . . . . 4412 1 40 . 1 1 5 5 PBT H2'1 H 1 1.97 . . . . . . . . . . . 4412 1 41 . 1 1 5 5 PBT H2'2 H 1 2.37 . . . . . . . . . . . 4412 1 42 . 1 1 5 5 PBT H3' H 1 4.77 . . . . . . . . . . . 4412 1 43 . 1 1 5 5 PBT H4' H 1 4.23 . . . . . . . . . . . 4412 1 44 . 1 1 6 6 PBT H3 H 1 9.97 . . . . . . . . . . . 4412 1 45 . 1 1 6 6 PBT H6C1 H 1 4.05 . . . . . . . . . . . 4412 1 46 . 1 1 6 6 PBT H6C2 H 1 4.05 . . . . . . . . . . . 4412 1 47 . 1 1 6 6 PBT H5M1 H 1 1.45 . . . . . . . . . . . 4412 1 48 . 1 1 6 6 PBT H5M2 H 1 1.45 . . . . . . . . . . . 4412 1 49 . 1 1 6 6 PBT H5M3 H 1 1.45 . . . . . . . . . . . 4412 1 50 . 1 1 6 6 PBT H1' H 1 5.22 . . . . . . . . . . . 4412 1 51 . 1 1 6 6 PBT H2'1 H 1 1.72 . . . . . . . . . . . 4412 1 52 . 1 1 6 6 PBT H2'2 H 1 1.84 . . . . . . . . . . . 4412 1 53 . 1 1 6 6 PBT H3' H 1 4.72 . . . . . . . . . . . 4412 1 54 . 1 1 6 6 PBT H4' H 1 3.84 . . . . . . . . . . . 4412 1 55 . 1 1 7 7 DA H2 H 1 7.87 . . . . . . . . . . . 4412 1 56 . 1 1 7 7 DA H8 H 1 8.35 . . . . . . . . . . . 4412 1 57 . 1 1 7 7 DA H1' H 1 6.19 . . . . . . . . . . . 4412 1 58 . 1 1 7 7 DA H2' H 1 2.74 . . . . . . . . . . . 4412 1 59 . 1 1 7 7 DA H2'' H 1 2.82 . . . . . . . . . . . 4412 1 60 . 1 1 7 7 DA H3' H 1 5.01 . . . . . . . . . . . 4412 1 61 . 1 1 7 7 DA H4' H 1 4.37 . . . . . . . . . . . 4412 1 62 . 1 1 8 8 DC H41 H 1 8.28 . . . . . . . . . . . 4412 1 63 . 1 1 8 8 DC H42 H 1 6.74 . . . . . . . . . . . 4412 1 64 . 1 1 8 8 DC H5 H 1 5.29 . . . . . . . . . . . 4412 1 65 . 1 1 8 8 DC H6 H 1 7.36 . . . . . . . . . . . 4412 1 66 . 1 1 8 8 DC H1' H 1 5.55 . . . . . . . . . . . 4412 1 67 . 1 1 8 8 DC H2' H 1 2.05 . . . . . . . . . . . 4412 1 68 . 1 1 8 8 DC H2'' H 1 2.35 . . . . . . . . . . . 4412 1 69 . 1 1 8 8 DC H3' H 1 4.85 . . . . . . . . . . . 4412 1 70 . 1 1 8 8 DC H4' H 1 4.16 . . . . . . . . . . . 4412 1 71 . 1 1 9 9 DG H1 H 1 13.12 . . . . . . . . . . . 4412 1 72 . 1 1 9 9 DG H8 H 1 7.88 . . . . . . . . . . . 4412 1 73 . 1 1 9 9 DG H1' H 1 6.00 . . . . . . . . . . . 4412 1 74 . 1 1 9 9 DG H2' H 1 2.61 . . . . . . . . . . . 4412 1 75 . 1 1 9 9 DG H2'' H 1 2.76 . . . . . . . . . . . 4412 1 76 . 1 1 9 9 DG H3' H 1 5.01 . . . . . . . . . . . 4412 1 77 . 1 1 9 9 DG H4' H 1 4.40 . . . . . . . . . . . 4412 1 78 . 1 1 10 10 DC H41 H 1 8.30 . . . . . . . . . . . 4412 1 79 . 1 1 10 10 DC H42 H 1 7.30 . . . . . . . . . . . 4412 1 80 . 1 1 10 10 DC H5 H 1 5.17 . . . . . . . . . . . 4412 1 81 . 1 1 10 10 DC H6 H 1 7.34 . . . . . . . . . . . 4412 1 82 . 1 1 10 10 DC H1' H 1 6.16 . . . . . . . . . . . 4412 1 83 . 1 1 10 10 DC H2' H 1 2.23 . . . . . . . . . . . 4412 1 84 . 1 1 10 10 DC H2'' H 1 2.23 . . . . . . . . . . . 4412 1 85 . 1 1 10 10 DC H3' H 1 4.54 . . . . . . . . . . . 4412 1 86 . 1 1 10 10 DC H4' H 1 4.04 . . . . . . . . . . . 4412 1 stop_ save_ save_chem_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4412 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 $sample_1 . 4412 2 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 . 2 2 1 1 DG H1 H 1 13.11 . . . . . . . . . . . 4412 2 2 . 2 2 1 1 DG H8 H 1 8.00 . . . . . . . . . . . 4412 2 3 . 2 2 1 1 DG H1' H 1 5.99 . . . . . . . . . . . 4412 2 4 . 2 2 1 1 DG H2' H 1 2.66 . . . . . . . . . . . 4412 2 5 . 2 2 1 1 DG H2'' H 1 2.82 . . . . . . . . . . . 4412 2 6 . 2 2 1 1 DG H3' H 1 4.88 . . . . . . . . . . . 4412 2 7 . 2 2 1 1 DG H4' H 1 4.41 . . . . . . . . . . . 4412 2 8 . 2 2 2 2 DC H41 H 1 8.50 . . . . . . . . . . . 4412 2 9 . 2 2 2 2 DC H42 H 1 6.64 . . . . . . . . . . . 4412 2 10 . 2 2 2 2 DC H5 H 1 5.35 . . . . . . . . . . . 4412 2 11 . 2 2 2 2 DC H6 H 1 7.40 . . . . . . . . . . . 4412 2 12 . 2 2 2 2 DC H1' H 1 5.82 . . . . . . . . . . . 4412 2 13 . 2 2 2 2 DC H2' H 1 2.10 . . . . . . . . . . . 4412 2 14 . 2 2 2 2 DC H2'' H 1 2.48 . . . . . . . . . . . 4412 2 15 . 2 2 2 2 DC H3' H 1 4.92 . . . . . . . . . . . 4412 2 16 . 2 2 2 2 DC H4' H 1 4.31 . . . . . . . . . . . 4412 2 17 . 2 2 3 3 DG H1 H 1 13.00 . . . . . . . . . . . 4412 2 18 . 2 2 3 3 DG H8 H 1 8.01 . . . . . . . . . . . 4412 2 19 . 2 2 3 3 DG H1' H 1 6.06 . . . . . . . . . . . 4412 2 20 . 2 2 3 3 DG H2' H 1 2.71 . . . . . . . . . . . 4412 2 21 . 2 2 3 3 DG H2'' H 1 2.81 . . . . . . . . . . . 4412 2 22 . 2 2 3 3 DG H3' H 1 5.01 . . . . . . . . . . . 4412 2 23 . 2 2 3 3 DG H4' H 1 4.42 . . . . . . . . . . . 4412 2 24 . 2 2 4 4 DT H3 H 1 14.16 . . . . . . . . . . . 4412 2 25 . 2 2 4 4 DT H6 H 1 7.34 . . . . . . . . . . . 4412 2 26 . 2 2 4 4 DT H71 H 1 1.59 . . . . . . . . . . . 4412 2 27 . 2 2 4 4 DT H72 H 1 1.59 . . . . . . . . . . . 4412 2 28 . 2 2 4 4 DT H73 H 1 1.59 . . . . . . . . . . . 4412 2 29 . 2 2 4 4 DT H1' H 1 6.05 . . . . . . . . . . . 4412 2 30 . 2 2 4 4 DT H2' H 1 2.21 . . . . . . . . . . . 4412 2 31 . 2 2 4 4 DT H2'' H 1 2.53 . . . . . . . . . . . 4412 2 32 . 2 2 4 4 DT H3' H 1 4.85 . . . . . . . . . . . 4412 2 33 . 2 2 4 4 DT H4' H 1 4.31 . . . . . . . . . . . 4412 2 34 . 2 2 5 5 DT H3 H 1 9.77 . . . . . . . . . . . 4412 2 35 . 2 2 5 5 DT H6 H 1 1.61 . . . . . . . . . . . 4412 2 36 . 2 2 5 5 DT H71 H 1 7.20 . . . . . . . . . . . 4412 2 37 . 2 2 5 5 DT H72 H 1 7.20 . . . . . . . . . . . 4412 2 38 . 2 2 5 5 DT H73 H 1 7.20 . . . . . . . . . . . 4412 2 39 . 2 2 5 5 DT H1' H 1 5.72 . . . . . . . . . . . 4412 2 40 . 2 2 5 5 DT H2' H 1 1.80 . . . . . . . . . . . 4412 2 41 . 2 2 5 5 DT H2'' H 1 2.12 . . . . . . . . . . . 4412 2 42 . 2 2 5 5 DT H3' H 1 4.87 . . . . . . . . . . . 4412 2 43 . 2 2 5 5 DT H4' H 1 4.05 . . . . . . . . . . . 4412 2 44 . 2 2 6 6 DA H2 H 1 7.72 . . . . . . . . . . . 4412 2 45 . 2 2 6 6 DA H8 H 1 8.34 . . . . . . . . . . . 4412 2 46 . 2 2 6 6 DA H1' H 1 6.19 . . . . . . . . . . . 4412 2 47 . 2 2 6 6 DA H2' H 1 2.75 . . . . . . . . . . . 4412 2 48 . 2 2 6 6 DA H2'' H 1 2.86 . . . . . . . . . . . 4412 2 49 . 2 2 6 6 DA H3' H 1 5.00 . . . . . . . . . . . 4412 2 50 . 2 2 6 6 DA H4' H 1 4.37 . . . . . . . . . . . 4412 2 51 . 2 2 7 7 DT H3 H 1 13.69 . . . . . . . . . . . 4412 2 52 . 2 2 7 7 DT H6 H 1 7.23 . . . . . . . . . . . 4412 2 53 . 2 2 7 7 DT H71 H 1 1.50 . . . . . . . . . . . 4412 2 54 . 2 2 7 7 DT H72 H 1 1.50 . . . . . . . . . . . 4412 2 55 . 2 2 7 7 DT H73 H 1 1.50 . . . . . . . . . . . 4412 2 56 . 2 2 7 7 DT H1' H 1 5.65 . . . . . . . . . . . 4412 2 57 . 2 2 7 7 DT H2' H 1 2.10 . . . . . . . . . . . 4412 2 58 . 2 2 7 7 DT H2'' H 1 2.41 . . . . . . . . . . . 4412 2 59 . 2 2 7 7 DT H3' H 1 4.87 . . . . . . . . . . . 4412 2 60 . 2 2 7 7 DT H4' H 1 4.17 . . . . . . . . . . . 4412 2 61 . 2 2 8 8 DG H1 H 1 12.78 . . . . . . . . . . . 4412 2 62 . 2 2 8 8 DG H8 H 1 7.92 . . . . . . . . . . . 4412 2 63 . 2 2 8 8 DG H1' H 1 5.91 . . . . . . . . . . . 4412 2 64 . 2 2 8 8 DG H2' H 1 2.65 . . . . . . . . . . . 4412 2 65 . 2 2 8 8 DG H2'' H 1 2.71 . . . . . . . . . . . 4412 2 66 . 2 2 8 8 DG H3' H 1 5.00 . . . . . . . . . . . 4412 2 67 . 2 2 8 8 DG H4' H 1 4.41 . . . . . . . . . . . 4412 2 68 . 2 2 9 9 DC H41 H 1 8.50 . . . . . . . . . . . 4412 2 69 . 2 2 9 9 DC H42 H 1 6.73 . . . . . . . . . . . 4412 2 70 . 2 2 9 9 DC H5 H 1 5.45 . . . . . . . . . . . 4412 2 71 . 2 2 9 9 DC H6 H 1 7.40 . . . . . . . . . . . 4412 2 72 . 2 2 9 9 DC H1' H 1 5.78 . . . . . . . . . . . 4412 2 73 . 2 2 9 9 DC H2' H 1 1.96 . . . . . . . . . . . 4412 2 74 . 2 2 9 9 DC H2'' H 1 2.37 . . . . . . . . . . . 4412 2 75 . 2 2 9 9 DC H3' H 1 4.86 . . . . . . . . . . . 4412 2 76 . 2 2 9 9 DC H4' H 1 4.21 . . . . . . . . . . . 4412 2 77 . 2 2 10 10 DG H1 H 1 13.22 . . . . . . . . . . . 4412 2 78 . 2 2 10 10 DG H8 H 1 7.98 . . . . . . . . . . . 4412 2 79 . 2 2 10 10 DG H1' H 1 6.18 . . . . . . . . . . . 4412 2 80 . 2 2 10 10 DG H2' H 1 2.39 . . . . . . . . . . . 4412 2 81 . 2 2 10 10 DG H2'' H 1 2.39 . . . . . . . . . . . 4412 2 82 . 2 2 10 10 DG H3' H 1 4.72 . . . . . . . . . . . 4412 2 83 . 2 2 10 10 DG H4' H 1 4.21 . . . . . . . . . . . 4412 2 stop_ save_