data_34157 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34157 _Entry.Title ; NtMe polyamide in complex with 5'CGATGTACATCG3'- hairpin polyamides studies ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-05 _Entry.Accession_date 2017-07-05 _Entry.Last_release_date 2017-08-02 _Entry.Original_release_date 2017-08-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.10 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Padroni G. . . . 34157 2 J. Parkinson J. . . . 34157 3 G. Burley G. A. . . 34157 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34157 'DNA BINDING PROTEIN' . 34157 'Hairpin polyamides' . 34157 'Minor groove binders' . 34157 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 34157 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 131 34157 '1H chemical shifts' 428 34157 '31P chemical shifts' 22 34157 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 . . 2018-02-22 2017-07-05 update BMRB 'update entry citation' 34157 1 . . 2017-12-14 2017-07-05 original author 'original release' 34157 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5ODF 'BMRB Entry Tracking System' 34157 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34157 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkx1211 _Citation.PubMed_ID 29194552 _Citation.Full_citation . _Citation.Title ; Structural basis of DNA duplex distortion induced by thiazole-containing hairpin polyamides. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 46 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _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 42 _Citation.Page_last 53 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Giacomo Padroni G. . . . 34157 1 2 John Parkinson J. A. . . 34157 1 3 Keith Fox K. R. . . 34157 1 4 Glenn Burley G. A. . . 34157 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34157 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34157 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34157 1 3 'entity_2, 1' 2 $entity_9T5 C A no . . . . . . 34157 1 4 'entity_3, 1' 3 $entity_PYB D A no . . . . . . 34157 1 5 'entity_3, 2' 3 $entity_PYB E A no . . . . . . 34157 1 6 'entity_3, 3' 3 $entity_PYB F A no . . . . . . 34157 1 7 'entity_4, 1' 4 $entity_ABU G A no . . . . . . 34157 1 8 'entity_5, 1' 5 $entity_IMT H A no . . . . . . 34157 1 9 'entity_3, 4' 3 $entity_PYB I A no . . . . . . 34157 1 10 'entity_3, 5' 3 $entity_PYB J A no . . . . . . 34157 1 11 'entity_3, 6' 3 $entity_PYB K A no . . . . . . 34157 1 12 'entity_6, 1' 6 $entity_9T8 L A no . . . . . . 34157 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34157 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGATGTACATCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _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 3582.424 _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 . DCZ . 34157 1 2 . DG . 34157 1 3 . DA . 34157 1 4 . DT . 34157 1 5 . DG . 34157 1 6 . DT . 34157 1 7 . DA . 34157 1 8 . DC . 34157 1 9 . DA . 34157 1 10 . DT . 34157 1 11 . DC . 34157 1 12 . DG . 34157 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 . DCZ 1 1 34157 1 . DG 2 2 34157 1 . DA 3 3 34157 1 . DT 4 4 34157 1 . DG 5 5 34157 1 . DT 6 6 34157 1 . DA 7 7 34157 1 . DC 8 8 34157 1 . DA 9 9 34157 1 . DT 10 10 34157 1 . DC 11 11 34157 1 . DG 12 12 34157 1 stop_ save_ save_entity_9T5 _Entity.Sf_category entity _Entity.Sf_framecode entity_9T5 _Entity.Entry_ID 34157 _Entity.ID 2 _Entity.BMRB_code 9T5 _Entity.Name '5-methyl-1,3-thiazole-4-carboxylic acid' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 9T5 _Entity.Nonpolymer_comp_label $chem_comp_9T5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 143.164 _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 '5-methyl-1,3-thiazole-4-carboxylic acid' BMRB 34157 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '5-methyl-1,3-thiazole-4-carboxylic acid' BMRB 34157 2 9T5 'Three letter code' 34157 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 9T5 $chem_comp_9T5 34157 2 stop_ save_ save_entity_PYB _Entity.Sf_category entity _Entity.Sf_framecode entity_PYB _Entity.Entry_ID 34157 _Entity.ID 3 _Entity.BMRB_code PYB _Entity.Name '4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PYB _Entity.Nonpolymer_comp_label $chem_comp_PYB _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 140.140 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID' BMRB 34157 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID' BMRB 34157 3 PYB 'Three letter code' 34157 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PYB $chem_comp_PYB 34157 3 stop_ save_ save_entity_ABU _Entity.Sf_category entity _Entity.Sf_framecode entity_ABU _Entity.Entry_ID 34157 _Entity.ID 4 _Entity.BMRB_code ABU _Entity.Name 'GAMMA-AMINO-BUTANOIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ABU _Entity.Nonpolymer_comp_label $chem_comp_ABU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 103.120 _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 'GAMMA-AMINO-BUTANOIC ACID' BMRB 34157 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GAMMA-AMINO-BUTANOIC ACID' BMRB 34157 4 ABU 'Three letter code' 34157 4 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ABU $chem_comp_ABU 34157 4 stop_ save_ save_entity_IMT _Entity.Sf_category entity _Entity.Sf_framecode entity_IMT _Entity.Entry_ID 34157 _Entity.ID 5 _Entity.BMRB_code IMT _Entity.Name '4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID IMT _Entity.Nonpolymer_comp_label $chem_comp_IMT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 141.128 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID' BMRB 34157 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID' BMRB 34157 5 IMT 'Three letter code' 34157 5 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 IMT $chem_comp_IMT 34157 5 stop_ save_ save_entity_9T8 _Entity.Sf_category entity _Entity.Sf_framecode entity_9T8 _Entity.Entry_ID 34157 _Entity.ID 6 _Entity.BMRB_code 9T8 _Entity.Name 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 9T8 _Entity.Nonpolymer_comp_label $chem_comp_9T8 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 175.272 _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 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium BMRB 34157 6 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium BMRB 34157 6 9T8 'Three letter code' 34157 6 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 9T8 $chem_comp_9T8 34157 6 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 34157 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34157 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 34157 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34157 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_9T5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_9T5 _Chem_comp.Entry_ID 34157 _Chem_comp.ID 9T5 _Chem_comp.Provenance PDB _Chem_comp.Name '5-methyl-1,3-thiazole-4-carboxylic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 9T5 _Chem_comp.PDB_code 9T5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-07-10 _Chem_comp.Modified_date 2017-07-10 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 9T5 _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H5NO2S/c1-3-4(5(7)8)6-2-9-3/h2H,1H3,(H,7,8) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C5 H5 N O2 S' _Chem_comp.Formula_weight 143.164 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5ODF _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 Cc1c(ncs1)C(=O)O SMILES 'OpenEye OEToolkits' 2.0.6 34157 9T5 Cc1c(ncs1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34157 9T5 Cc1scnc1C(O)=O SMILES CACTVS 3.385 34157 9T5 Cc1scnc1C(O)=O SMILES_CANONICAL CACTVS 3.385 34157 9T5 InChI=1S/C5H5NO2S/c1-3-4(5(7)8)6-2-9-3/h2H,1H3,(H,7,8) InChI InChI 1.03 34157 9T5 OIWNDJQQIMISPC-UHFFFAOYSA-N InChIKey InChI 1.03 34157 9T5 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 '5-methyl-1,3-thiazole-4-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34157 9T5 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 O81 O81 O81 O1 . O . . N 0 . . . 1 no no . . . . 20.166 . 25.313 . 32.566 . 2.225 -1.033 -0.001 1 . 34157 9T5 C81 C81 C81 C1 . C . . N 0 . . . 1 no no . . . . 20.900 . 25.085 . 31.611 . 1.753 0.087 -0.002 2 . 34157 9T5 C82 C82 C82 C2 . C . . N 0 . . . 1 yes no . . . . 20.499 . 24.225 . 30.447 . 0.294 0.271 -0.002 3 . 34157 9T5 C84 C84 C84 C3 . C . . N 0 . . . 1 yes no . . . . 19.221 . 23.717 . 30.280 . -0.581 -0.761 -0.000 4 . 34157 9T5 CM8 CM8 CM8 C4 . C . . N 0 . . . 1 no no . . . . 18.059 . 23.919 . 31.223 . -0.214 -2.223 0.002 5 . 34157 9T5 S81 S81 S81 S1 . S . . N 0 . . . 1 yes no . . . . 19.025 . 22.844 . 28.787 . -2.172 -0.135 0.000 6 . 34157 9T5 C83 C83 C83 C5 . C . . N 0 . . . 1 yes no . . . . 20.717 . 23.142 . 28.498 . -1.578 1.466 -0.002 7 . 34157 9T5 N81 N81 N81 N1 . N . . N 0 . . . 1 yes no . . . . 21.352 . 23.867 . 29.407 . -0.292 1.471 0.003 8 . 34157 9T5 O1 O1 O1 O2 . O . . N 0 . . . 1 no yes . . . . 22.243 . 25.756 . 31.175 . 2.568 1.161 0.002 9 . 34157 9T5 H883 H883 H883 H1 . H . . N 0 . . . 0 no no . . . . 17.159 . 23.445 . 30.804 . -0.126 -2.574 1.030 10 . 34157 9T5 H881 H881 H881 H2 . H . . N 0 . . . 0 no no . . . . 18.294 . 23.464 . 32.197 . -0.989 -2.793 -0.511 11 . 34157 9T5 H882 H882 H882 H3 . H . . N 0 . . . 0 no no . . . . 17.877 . 24.996 . 31.356 . 0.737 -2.359 -0.512 12 . 34157 9T5 H83 H83 H83 H4 . H . . N 0 . . . 1 no no . . . . 21.221 . 22.756 . 27.624 . -2.196 2.352 -0.003 13 . 34157 9T5 H1 H1 H1 H5 . H . . N 0 . . . 1 no no . . . . 22.470 . 26.442 . 31.792 . 3.520 0.991 0.005 14 . 34157 9T5 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 C83 S81 yes N 1 . 34157 9T5 2 . DOUB C83 N81 yes N 2 . 34157 9T5 3 . SING S81 C84 yes N 3 . 34157 9T5 4 . SING N81 C82 yes N 4 . 34157 9T5 5 . DOUB C84 C82 yes N 5 . 34157 9T5 6 . SING C84 CM8 no N 6 . 34157 9T5 7 . SING C82 C81 no N 7 . 34157 9T5 8 . DOUB C81 O81 no N 8 . 34157 9T5 9 . SING C81 O1 no N 9 . 34157 9T5 10 . SING CM8 H883 no N 10 . 34157 9T5 11 . SING CM8 H881 no N 11 . 34157 9T5 12 . SING CM8 H882 no N 12 . 34157 9T5 13 . SING C83 H83 no N 13 . 34157 9T5 14 . SING O1 H1 no N 14 . 34157 9T5 stop_ save_ save_chem_comp_PYB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PYB _Chem_comp.Entry_ID 34157 _Chem_comp.ID PYB _Chem_comp.Provenance PDB _Chem_comp.Name '4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PYB _Chem_comp.PDB_code PYB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PYB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H8N2O2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,7H2,1H3,(H,9,10) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H8 N2 O2' _Chem_comp.Formula_weight 140.140 _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 1M18 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cn1cc(N)cc1C(O)=O SMILES CACTVS 3.341 34157 PYB Cn1cc(N)cc1C(O)=O SMILES_CANONICAL CACTVS 3.341 34157 PYB Cn1cc(cc1C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34157 PYB Cn1cc(cc1C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34157 PYB InChI=1S/C6H8N2O2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,7H2,1H3,(H,9,10) InChI InChI 1.03 34157 PYB MUEOQEUSJMFYHV-UHFFFAOYSA-N InChIKey InChI 1.03 34157 PYB O=C(O)c1cc(N)cn1C SMILES ACDLabs 10.04 34157 PYB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '4-amino-1-methyl-1H-pyrrole-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34157 PYB '4-amino-1-methyl-pyrrole-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34157 PYB 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 N N N N . N . . N 0 . . . 1 no no . . . . 47.433 . 1.798 . 90.160 . -0.062 -0.001 -0.261 1 . 34157 PYB CA CA CA CA . C . . N 0 . . . 1 yes no . . . . 46.694 . 2.495 . 91.087 . 0.289 0.020 1.041 2 . 34157 PYB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 yes no . . . . 45.675 . 3.431 . 90.797 . 1.520 0.473 1.576 3 . 34157 PYB CB CB CB CB . C . . N 0 . . . 1 yes no . . . . 46.830 . 2.434 . 92.477 . -0.489 -0.399 2.098 4 . 34157 PYB CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 yes no . . . . 45.186 . 3.944 . 92.009 . 1.457 0.317 2.943 5 . 34157 PYB NG2 NG2 NG2 NG2 . N . . N 0 . . . 1 yes no . . . . 45.903 . 3.325 . 93.076 . 0.231 -0.213 3.249 6 . 34157 PYB CD CD CD CD . C . . N 0 . . . 1 no no . . . . 45.798 . 3.495 . 94.546 . -0.245 -0.533 4.577 7 . 34157 PYB C C C C . C . . N 0 . . . 1 no no . . . . 44.137 . 4.946 . 92.244 . 2.467 0.639 3.905 8 . 34157 PYB O O O O . O . . N 0 . . . 1 no no . . . . 44.051 . 5.350 . 93.402 . 2.276 0.994 5.087 9 . 34157 PYB OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . . . . . . . 3.742 0.523 3.415 10 . 34157 PYB H H H H . H . . N 0 . . . 1 no no . . . . 48.168 . 1.122 . 90.369 . -1.030 0.174 -0.571 11 . 34157 PYB HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 47.847 . 2.492 . 89.538 . 0.596 -0.283 -1.003 12 . 34157 PYB HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 45.320 . 3.714 . 89.791 . 2.362 0.870 1.024 13 . 34157 PYB HB HB HB HB . H . . N 0 . . . 1 no no . . . . 47.548 . 1.790 . 93.011 . -1.490 -0.811 2.129 14 . 34157 PYB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 45.069 . 4.195 . 95.016 . 0.570 -0.349 5.281 15 . 34157 PYB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 45.631 . 2.486 . 94.990 . -1.107 0.097 4.816 16 . 34157 PYB HD3 HD3 HD3 3HD . H . . N 0 . . . 1 no no . . . . 46.812 . 3.756 . 94.928 . -0.550 -1.583 4.608 17 . 34157 PYB HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . -0.678 . 0.647 . 0.151 . 4.441 0.740 4.067 18 . 34157 PYB 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 N CA no N 1 . 34157 PYB 2 . SING N H no N 2 . 34157 PYB 3 . SING N HN2 no N 3 . 34157 PYB 4 . SING CA CB1 yes N 4 . 34157 PYB 5 . DOUB CA CB yes N 5 . 34157 PYB 6 . DOUB CB1 CG1 yes N 6 . 34157 PYB 7 . SING CB1 HB1 no N 7 . 34157 PYB 8 . SING CB NG2 yes N 8 . 34157 PYB 9 . SING CB HB no N 9 . 34157 PYB 10 . SING CG1 NG2 yes N 10 . 34157 PYB 11 . SING CG1 C no N 11 . 34157 PYB 12 . SING NG2 CD no N 12 . 34157 PYB 13 . SING CD HD1 no N 13 . 34157 PYB 14 . SING CD HD2 no N 14 . 34157 PYB 15 . SING CD HD3 no N 15 . 34157 PYB 16 . DOUB C O no N 16 . 34157 PYB 17 . SING C OXT no N 17 . 34157 PYB 18 . SING OXT HXT no N 18 . 34157 PYB stop_ save_ save_chem_comp_ABU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABU _Chem_comp.Entry_ID 34157 _Chem_comp.ID ABU _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-AMINO-BUTANOIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ABU _Chem_comp.PDB_code ABU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ABU _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) _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 'GAMMA(AMINO)-BUTYRIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QUR _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BTCSSZJGUNDROE-UHFFFAOYSA-N InChIKey InChI 1.03 34157 ABU C(CC(=O)O)CN SMILES 'OpenEye OEToolkits' 1.7.0 34157 ABU C(CC(=O)O)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34157 ABU InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) InChI InChI 1.03 34157 ABU NCCCC(O)=O SMILES CACTVS 3.370 34157 ABU NCCCC(O)=O SMILES_CANONICAL CACTVS 3.370 34157 ABU O=C(O)CCCN SMILES ACDLabs 12.01 34157 ABU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '4-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34157 ABU '4-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34157 ABU 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 N N N N . N . . N 0 . . . 1 no no . . . . 13.246 . -18.712 . 19.165 . 3.318 0.347 -0.032 1 . 34157 ABU CA CA CA CA . C . . N 0 . . . 1 no no . . . . 12.063 . -19.105 . 18.351 . 2.177 -0.578 -0.010 2 . 34157 ABU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.695 . -20.569 . 18.523 . 0.872 0.221 -0.016 3 . 34157 ABU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.628 . -21.063 . 17.545 . -0.316 -0.743 0.006 4 . 34157 ABU CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.230 . -21.255 . 16.152 . -1.601 0.044 0.001 5 . 34157 ABU OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 12.260 . -21.917 . 15.994 . -1.570 1.252 -0.019 6 . 34157 ABU OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no yes . . . . 10.626 . -20.688 . 15.093 . -2.780 -0.596 0.018 7 . 34157 ABU H H H H . H . . N 0 . . . 1 no no . . . . 13.446 . -17.744 . 19.017 . 3.272 0.997 0.739 8 . 34157 ABU HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 13.051 . -18.868 . 20.133 . 4.192 -0.156 -0.028 9 . 34157 ABU HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 11.206 . -18.492 . 18.665 . 2.214 -1.220 -0.890 10 . 34157 ABU HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 12.296 . -18.927 . 17.291 . 2.224 -1.191 0.890 11 . 34157 ABU HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 12.604 . -21.168 . 18.365 . 0.836 0.863 0.864 12 . 34157 ABU HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.308 . -20.704 . 19.544 . 0.826 0.834 -0.916 13 . 34157 ABU HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 10.229 . -22.024 . 17.901 . -0.279 -1.385 -0.874 14 . 34157 ABU HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.818 . -20.321 . 17.489 . -0.269 -1.356 0.906 15 . 34157 ABU HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 11.114 . -20.891 . 14.304 . -3.578 -0.049 0.013 16 . 34157 ABU 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 N CA no N 1 . 34157 ABU 2 . SING N H no N 2 . 34157 ABU 3 . SING N HN2 no N 3 . 34157 ABU 4 . SING CA CB no N 4 . 34157 ABU 5 . SING CA HA1 no N 5 . 34157 ABU 6 . SING CA HA2 no N 6 . 34157 ABU 7 . SING CB CG no N 7 . 34157 ABU 8 . SING CB HB1 no N 8 . 34157 ABU 9 . SING CB HB2 no N 9 . 34157 ABU 10 . SING CG CD no N 10 . 34157 ABU 11 . SING CG HG1 no N 11 . 34157 ABU 12 . SING CG HG2 no N 12 . 34157 ABU 13 . DOUB CD OE1 no N 13 . 34157 ABU 14 . SING CD OE2 no N 14 . 34157 ABU 15 . SING OE2 HE2 no N 15 . 34157 ABU stop_ save_ save_chem_comp_IMT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IMT _Chem_comp.Entry_ID 34157 _Chem_comp.ID IMT _Chem_comp.Provenance PDB _Chem_comp.Name '4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code IMT _Chem_comp.PDB_code IMT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IMT _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7N3O2/c1-8-2-3(6)7-4(8)5(9)10/h2H,6H2,1H3,(H,9,10) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C5 H7 N3 O2' _Chem_comp.Formula_weight 141.128 _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 1M18 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cn1cc(N)nc1C(O)=O SMILES CACTVS 3.341 34157 IMT Cn1cc(N)nc1C(O)=O SMILES_CANONICAL CACTVS 3.341 34157 IMT Cn1cc(nc1C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34157 IMT Cn1cc(nc1C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34157 IMT InChI=1S/C5H7N3O2/c1-8-2-3(6)7-4(8)5(9)10/h2H,6H2,1H3,(H,9,10) InChI InChI 1.03 34157 IMT O=C(O)c1nc(N)cn1C SMILES ACDLabs 10.04 34157 IMT PPQDQYBXCYQCNH-UHFFFAOYSA-N InChIKey InChI 1.03 34157 IMT stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '4-amino-1-methyl-1H-imidazole-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34157 IMT '4-amino-1-methyl-imidazole-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34157 IMT 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 N N N N . N . . N 0 . . . 1 no no . . . . 43.319 . 5.398 . 91.282 . 2.747 0.311 -0.931 1 . 34157 IMT CA CA CA CA . C . . N 0 . . . 1 yes no . . . . 42.334 . 6.316 . 91.579 . 1.950 -0.774 -0.826 2 . 34157 IMT NB1 NB1 NB1 NB1 . N . . N 0 . . . 1 yes no . . . . 41.395 . 6.898 . 90.699 . 2.354 -2.037 -1.181 3 . 34157 IMT CB CB CB CB . C . . N 0 . . . 1 yes no . . . . 42.100 . 6.870 . 92.842 . 0.655 -0.778 -0.364 4 . 34157 IMT CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 yes no . . . . 40.605 . 7.797 . 91.415 . 1.313 -2.802 -0.937 5 . 34157 IMT NG2 NG2 NG2 NG2 . N . . N 0 . . . 1 yes no . . . . 41.037 . 7.788 . 92.768 . 0.260 -2.084 -0.442 6 . 34157 IMT CD CD CD CD . C . . N 0 . . . 1 no no . . . . 40.554 . 8.541 . 93.949 . -1.036 -2.598 -0.068 7 . 34157 IMT C C C C . C . . N 0 . . . 1 no no . . . . 39.494 . 8.668 . 90.991 . 1.332 -4.209 -1.180 8 . 34157 IMT O O O O . O . . N 0 . . . 1 no no . . . . 38.982 . 9.313 . 91.905 . 0.392 -5.010 -0.977 9 . 34157 IMT OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . . . . . . . 2.524 -4.661 -1.684 10 . 34157 IMT HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 43.997 . 4.977 . 91.917 . 3.529 0.481 -0.282 11 . 34157 IMT H H H H . H . . N 0 . . . 1 no no . . . . 43.866 . 5.813 . 90.528 . 2.556 1.068 -1.604 12 . 34157 IMT HB HB HB HB . H . . N 0 . . . 1 no no . . . . 42.666 . 6.621 . 93.755 . 0.002 0.004 -0.001 13 . 34157 IMT HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 39.711 . 9.268 . 93.890 . -0.919 -3.174 0.854 14 . 34157 IMT HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 40.304 . 7.799 . 94.742 . -1.727 -1.765 0.087 15 . 34157 IMT HD3 HD3 HD3 3HD . H . . N 0 . . . 1 no no . . . . 41.428 . 9.073 . 94.390 . -1.418 -3.235 -0.872 16 . 34157 IMT HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . -0.716 . 0.561 . -0.273 . 2.547 -5.627 -1.855 17 . 34157 IMT 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 N CA no N 1 . 34157 IMT 2 . SING N HN2 no N 2 . 34157 IMT 3 . SING N H no N 3 . 34157 IMT 4 . SING CA NB1 yes N 4 . 34157 IMT 5 . DOUB CA CB yes N 5 . 34157 IMT 6 . DOUB NB1 CG1 yes N 6 . 34157 IMT 7 . SING CB NG2 yes N 7 . 34157 IMT 8 . SING CB HB no N 8 . 34157 IMT 9 . SING CG1 NG2 yes N 9 . 34157 IMT 10 . SING CG1 C no N 10 . 34157 IMT 11 . SING NG2 CD no N 11 . 34157 IMT 12 . SING CD HD1 no N 12 . 34157 IMT 13 . SING CD HD2 no N 13 . 34157 IMT 14 . SING CD HD3 no N 14 . 34157 IMT 15 . DOUB C O no N 15 . 34157 IMT 16 . SING C OXT no N 16 . 34157 IMT 17 . SING OXT HXT no N 17 . 34157 IMT stop_ save_ save_chem_comp_9T8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_9T8 _Chem_comp.Entry_ID 34157 _Chem_comp.ID 9T8 _Chem_comp.Provenance PDB _Chem_comp.Name 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 9T8 _Chem_comp.PDB_code 9T8 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-07-10 _Chem_comp.Modified_date 2017-07-10 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 9T8 _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H21 N3 O' _Chem_comp.Formula_weight 175.272 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5ODF _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 CKBSAZMXMFCAGN-UHFFFAOYSA-P InChIKey InChI 1.03 34157 9T8 C[NH+](C)CCCNC(=O)CC[NH3+] SMILES CACTVS 3.385 34157 9T8 C[NH+](C)CCCNC(=O)CC[NH3+] SMILES 'OpenEye OEToolkits' 2.0.6 34157 9T8 C[NH+](C)CCCNC(=O)CC[NH3+] SMILES_CANONICAL CACTVS 3.385 34157 9T8 C[NH+](C)CCCNC(=O)CC[NH3+] SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34157 9T8 InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2 InChI InChI 1.03 34157 9T8 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 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34157 9T8 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 C01 C01 C01 C1 . C . . N 0 . . . 1 no no . . . . 22.692 . 15.300 . 19.263 . 4.216 1.326 -0.667 1 . 34157 9T8 N02 N02 N02 N1 . N . . N 0 . . . 1 no no . . . . 20.928 . 19.533 . 23.499 . -0.781 0.298 0.167 2 . 34157 9T8 C03 C03 C03 C2 . C . . N 0 . . . 1 no no . . . . 21.546 . 16.867 . 20.829 . 2.908 -0.562 0.027 3 . 34157 9T8 C05 C05 C05 C3 . C . . N 0 . . . 1 no no . . . . 20.642 . 18.770 . 22.281 . 0.411 -0.528 -0.045 4 . 34157 9T8 C06 C06 C06 C4 . C . . N 0 . . . 1 no no . . . . 20.226 . 19.429 . 24.673 . -2.007 -0.225 -0.033 5 . 34157 9T8 C07 C07 C07 C5 . C . . N 0 . . . 1 no no . . . . 20.840 . 20.148 . 25.864 . -3.233 0.624 0.185 6 . 34157 9T8 C04 C04 C04 C6 . C . . N 0 . . . 1 no no . . . . 21.610 . 17.580 . 22.187 . 1.663 0.300 0.249 7 . 34157 9T8 N01 N01 N01 N2 . N . . N 1 . . . 1 no no . . . . 22.542 . 15.716 . 20.725 . 4.111 0.233 0.309 8 . 34157 9T8 C02 C02 C02 C7 . C . . N 0 . . . 1 no no . . . . 22.059 . 14.512 . 21.533 . 5.299 -0.626 0.213 9 . 34157 9T8 N03 N03 N03 N3 . N . . N 1 . . . 1 no no . . . . 21.850 . 19.789 . 28.118 . -5.680 0.623 0.104 10 . 34157 9T8 C08 C08 C08 C8 . C . . N 0 . . . 1 no no . . . . 21.450 . 19.145 . 26.859 . -4.485 -0.204 -0.108 11 . 34157 9T8 O01 O01 O01 O1 . O . . N 0 . . . 1 no no . . . . 19.194 . 18.778 . 24.754 . -2.124 -1.379 -0.389 12 . 34157 9T8 H006 H006 H006 H1 . H . . N 0 . . . 0 no no . . . . 23.410 . 14.470 . 19.189 . 4.283 0.909 -1.672 13 . 34157 9T8 H004 H004 H004 H2 . H . . N 0 . . . 0 no no . . . . 21.716 . 14.976 . 18.872 . 3.334 1.963 -0.596 14 . 34157 9T8 H005 H005 H005 H3 . H . . N 0 . . . 0 no no . . . . 23.057 . 16.154 . 18.674 . 5.108 1.915 -0.458 15 . 34157 9T8 HN02 HN02 HN02 H4 . H . . N 0 . . . 0 no no . . . . 21.692 . 20.178 . 23.472 . -0.688 1.220 0.451 16 . 34157 9T8 H031 H031 H031 H5 . H . . N 0 . . . 0 no no . . . . 21.767 . 17.597 . 20.037 . 2.877 -1.423 0.694 17 . 34157 9T8 H032 H032 H032 H6 . H . . N 0 . . . 0 no no . . . . 20.531 . 16.468 . 20.688 . 2.933 -0.904 -1.007 18 . 34157 9T8 H052 H052 H052 H7 . H . . N 0 . . . 0 no no . . . . 20.771 . 19.419 . 21.402 . 0.380 -1.389 0.622 19 . 34157 9T8 H051 H051 H051 H8 . H . . N 0 . . . 0 no no . . . . 19.607 . 18.400 . 22.314 . 0.436 -0.870 -1.080 20 . 34157 9T8 H072 H072 H072 H9 . H . . N 0 . . . 0 no no . . . . 21.629 . 20.826 . 25.507 . -3.258 0.966 1.220 21 . 34157 9T8 H071 H071 H071 H10 . H . . N 0 . . . 0 no no . . . . 20.059 . 20.731 . 26.374 . -3.202 1.485 -0.482 22 . 34157 9T8 H042 H042 H042 H11 . H . . N 0 . . . 0 no no . . . . 21.356 . 16.857 . 22.976 . 1.638 0.643 1.283 23 . 34157 9T8 H041 H041 H041 H12 . H . . N 0 . . . 0 no no . . . . 22.635 . 17.948 . 22.343 . 1.694 1.161 -0.419 24 . 34157 9T8 HN01 HN01 HN01 H13 . H . . N 0 . . . 0 no no . . . . 23.430 . 16.014 . 21.076 . 4.049 0.618 1.240 25 . 34157 9T8 H001 H001 H001 H14 . H . . N 0 . . . 0 no no . . . . 21.947 . 14.799 . 22.589 . 6.191 -0.036 0.422 26 . 34157 9T8 H002 H002 H002 H15 . H . . N 0 . . . 0 no no . . . . 21.089 . 14.173 . 21.141 . 5.221 -1.436 0.938 27 . 34157 9T8 H003 H003 H003 H16 . H . . N 0 . . . 0 no no . . . . 22.793 . 13.697 . 21.451 . 5.366 -1.042 -0.792 28 . 34157 9T8 H1 H1 H1 H17 . H . . N 0 . . . 1 no no . . . . 22.240 . 19.104 . 28.734 . -5.704 0.940 1.062 29 . 34157 9T8 H2 H2 H2 H18 . H . . N 0 . . . 1 no no . . . . 22.533 . 20.495 . 27.929 . -5.652 1.421 -0.513 30 . 34157 9T8 HN03 HN03 HN03 H19 . H . . N 0 . . . 0 no no . . . . 21.049 . 20.206 . 28.548 . -6.506 0.077 -0.090 31 . 34157 9T8 H081 H081 H081 H20 . H . . N 0 . . . 0 no no . . . . 20.705 . 18.367 . 27.080 . -4.460 -0.547 -1.143 32 . 34157 9T8 H082 H082 H082 H21 . H . . N 0 . . . 0 no no . . . . 22.337 . 18.684 . 26.399 . -4.516 -1.066 0.559 33 . 34157 9T8 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 C01 N01 no N 1 . 34157 9T8 2 . SING N01 C03 no N 2 . 34157 9T8 3 . SING N01 C02 no N 3 . 34157 9T8 4 . SING C03 C04 no N 4 . 34157 9T8 5 . SING C04 C05 no N 5 . 34157 9T8 6 . SING C05 N02 no N 6 . 34157 9T8 7 . SING N02 C06 no N 7 . 34157 9T8 8 . DOUB C06 O01 no N 8 . 34157 9T8 9 . SING C06 C07 no N 9 . 34157 9T8 10 . SING C07 C08 no N 10 . 34157 9T8 11 . SING C08 N03 no N 11 . 34157 9T8 12 . SING C01 H006 no N 12 . 34157 9T8 13 . SING C01 H004 no N 13 . 34157 9T8 14 . SING C01 H005 no N 14 . 34157 9T8 15 . SING N02 HN02 no N 15 . 34157 9T8 16 . SING C03 H031 no N 16 . 34157 9T8 17 . SING C03 H032 no N 17 . 34157 9T8 18 . SING C05 H052 no N 18 . 34157 9T8 19 . SING C05 H051 no N 19 . 34157 9T8 20 . SING C07 H072 no N 20 . 34157 9T8 21 . SING C07 H071 no N 21 . 34157 9T8 22 . SING C04 H042 no N 22 . 34157 9T8 23 . SING C04 H041 no N 23 . 34157 9T8 24 . SING N01 HN01 no N 24 . 34157 9T8 25 . SING C02 H001 no N 25 . 34157 9T8 26 . SING C02 H002 no N 26 . 34157 9T8 27 . SING C02 H003 no N 27 . 34157 9T8 28 . SING N03 H1 no N 28 . 34157 9T8 29 . SING N03 H2 no N 29 . 34157 9T8 30 . SING N03 HN03 no N 30 . 34157 9T8 31 . SING C08 H081 no N 31 . 34157 9T8 32 . SING C08 H082 no N 32 . 34157 9T8 stop_ save_ save_chem_comp_DCZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCZ _Chem_comp.Entry_ID 34157 _Chem_comp.ID DCZ _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYCYTIDINE _Chem_comp.Type 'DNA OH 5 PRIME TERMINUS' _Chem_comp.BMRB_code DCZ _Chem_comp.PDB_code DCZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-07-13 _Chem_comp.Modified_date 2017-07-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DCZ _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 N3 O4' _Chem_comp.Formula_weight 227.217 _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 1J90 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(C(OC1N2C=CC(=NC2=O)N)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 34157 DCZ C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34157 DCZ CKTSBUTUHBMZGZ-SHYZEUOFSA-N InChIKey InChI 1.03 34157 DCZ ; InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 ; InChI InChI 1.03 34157 DCZ NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2 SMILES_CANONICAL CACTVS 3.341 34157 DCZ NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2 SMILES CACTVS 3.341 34157 DCZ O=C1N=C(N)C=CN1C2OC(C(O)C2)CO SMILES ACDLabs 10.04 34157 DCZ 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 2'-deoxycytidine 'SYSTEMATIC NAME' ACDLabs 10.04 34157 DCZ 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34157 DCZ 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 61.282 . 17.906 . 9.670 . -0.234 -0.603 1.003 1 . 34157 DCZ C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 62.091 . 16.913 . 9.251 . 0.076 0.676 1.279 2 . 34157 DCZ N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 62.616 . 16.046 . 10.117 . 0.313 1.072 2.528 3 . 34157 DCZ C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 62.361 . 16.147 . 11.420 . 0.248 0.212 3.535 4 . 34157 DCZ C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 61.535 . 17.158 . 11.880 . -0.068 -1.137 3.279 5 . 34157 DCZ C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 60.994 . 18.047 . 10.964 . -0.312 -1.523 2.005 6 . 34157 DCZ O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 62.369 . 16.787 . 7.960 . 0.142 1.487 0.370 7 . 34157 DCZ N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 62.918 . 15.232 . 12.316 . 0.495 0.632 4.822 8 . 34157 DCZ C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 60.738 . 18.841 . 8.689 . -0.489 -1.009 -0.381 9 . 34157 DCZ C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 59.292 . 18.529 . 8.349 . -1.673 -0.205 -0.952 10 . 34157 DCZ C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 58.782 . 19.899 . 7.967 . -1.082 0.514 -2.188 11 . 34157 DCZ C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 59.557 . 20.858 . 8.862 . 0.165 -0.350 -2.502 12 . 34157 DCZ O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 60.774 . 20.186 . 9.192 . 0.659 -0.720 -1.195 13 . 34157 DCZ O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 59.153 . 20.114 . 6.618 . -2.004 0.494 -3.280 14 . 34157 DCZ C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 58.772 . 21.107 . 10.125 . 1.209 0.466 -3.266 15 . 34157 DCZ O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 57.622 . 21.779 . 10.066 . 2.346 -0.352 -3.542 16 . 34157 DCZ H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 61.312 . 17.253 . 12.956 . -0.125 -1.850 4.089 17 . 34157 DCZ H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 60.329 . 18.873 . 11.267 . -0.562 -2.551 1.784 18 . 34157 DCZ HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . 62.722 . 15.309 . 13.314 . 0.718 1.560 4.994 19 . 34157 DCZ HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . 63.929 . 15.228 . 12.185 . 0.444 0.001 5.556 20 . 34157 DCZ H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 61.372 . 18.737 . 7.777 . -0.712 -2.075 -0.419 21 . 34157 DCZ H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . 59.141 . 17.731 . 7.584 . -2.480 -0.875 -1.250 22 . 34157 DCZ H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . 58.713 . 18.008 . 9.147 . -2.030 0.520 -0.222 23 . 34157 DCZ H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 57.679 . 20.023 . 8.079 . -0.795 1.536 -1.943 24 . 34157 DCZ H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 59.742 . 21.835 . 8.358 . -0.115 -1.238 -3.069 25 . 34157 DCZ HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 58.832 . 20.975 . 6.377 . -2.793 0.970 -2.987 26 . 34157 DCZ H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 58.585 . 20.128 . 10.625 . 0.779 0.819 -4.203 27 . 34157 DCZ H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 59.438 . 21.609 . 10.863 . 1.514 1.321 -2.662 28 . 34157 DCZ HO51 HO51 HO51 1HO5 . H . . N 0 . . . 0 no no . . . . 57.127 . 21.935 . 10.861 . 2.978 0.199 -4.022 29 . 34157 DCZ 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 N1 C2 no N 1 . 34157 DCZ 2 . SING N1 C6 no N 2 . 34157 DCZ 3 . SING N1 C1' no N 3 . 34157 DCZ 4 . SING C2 N3 no N 4 . 34157 DCZ 5 . DOUB C2 O2 no N 5 . 34157 DCZ 6 . DOUB N3 C4 no N 6 . 34157 DCZ 7 . SING C4 C5 no N 7 . 34157 DCZ 8 . SING C4 N4 no N 8 . 34157 DCZ 9 . DOUB C5 C6 no N 9 . 34157 DCZ 10 . SING C5 H5 no N 10 . 34157 DCZ 11 . SING C6 H6 no N 11 . 34157 DCZ 12 . SING N4 HN41 no N 12 . 34157 DCZ 13 . SING N4 HN42 no N 13 . 34157 DCZ 14 . SING C1' C2' no N 14 . 34157 DCZ 15 . SING C1' O4' no N 15 . 34157 DCZ 16 . SING C1' H1' no N 16 . 34157 DCZ 17 . SING C2' C3' no N 17 . 34157 DCZ 18 . SING C2' H2'1 no N 18 . 34157 DCZ 19 . SING C2' H2'2 no N 19 . 34157 DCZ 20 . SING C3' C4' no N 20 . 34157 DCZ 21 . SING C3' O3' no N 21 . 34157 DCZ 22 . SING C3' H3' no N 22 . 34157 DCZ 23 . SING C4' O4' no N 23 . 34157 DCZ 24 . SING C4' C5' no N 24 . 34157 DCZ 25 . SING C4' H4' no N 25 . 34157 DCZ 26 . SING O3' HO3' no N 26 . 34157 DCZ 27 . SING C5' O5' no N 27 . 34157 DCZ 28 . SING C5' H5'1 no N 28 . 34157 DCZ 29 . SING C5' H5'2 no N 29 . 34157 DCZ 30 . SING O5' HO51 no N 30 . 34157 DCZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34157 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.3 nM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA6, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1.3 . . nM . . . . 34157 1 2 PA6 'natural abundance' . . . . . . 1.3 . . mM . . . . 34157 1 3 Phosphate 'natural abundance' . . . . . . 100 . . mM . . . . 34157 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34157 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details "1.3 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA6, 100% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1.3 . . mM . . . . 34157 2 2 PA6 'natural abundance' . . . . . . 1.3 . . mM . . . . 34157 2 3 Phosphate 'natural abundance' . . . . . . 100 . . mM . . . . 34157 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34157 _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' 100 . mM 34157 1 pH 7.4 . pH 34157 1 pressure 1 . atm 34157 1 temperature 298 . K 34157 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34157 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34157 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34157 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34157 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34157 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34157 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34157 _Software.ID 3 _Software.Type . _Software.Name MARDIGRAS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'N. Ulyanov' . . 34157 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 34157 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34157 _Software.ID 4 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34157 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34157 4 'structure calculation' 34157 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34157 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34157 _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_1 Bruker Avance . 600 . . . 34157 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 34157 _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 DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34157 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34157 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34157 1 4 '1H-31P COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34157 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34157 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34157 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34157 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP protons . . . . ppm 0 internal direct 1.0 . . . . . 34157 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34157 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 34157 1 2 '2D 1H-1H TOCSY' . . . 34157 1 3 '2D 1H-13C HSQC' . . . 34157 1 4 '1H-31P COSY' . . . 34157 1 5 '2D 1H-1H NOESY' . . . 34157 1 6 '2D 1H-1H NOESY' . . . 34157 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DCZ H1' H 1 5.759 0.001 . 1 . . . . A 1 DCZ H1' . 34157 1 2 . 1 1 1 1 DCZ H2'1 H 1 1.851 0.002 . 1 . . . . A 1 DCZ H2'1 . 34157 1 3 . 1 1 1 1 DCZ H2'2 H 1 2.372 0.001 . 1 . . . . A 1 DCZ H2'2 . 34157 1 4 . 1 1 1 1 DCZ H3' H 1 4.699 0.002 . 1 . . . . A 1 DCZ H3' . 34157 1 5 . 1 1 1 1 DCZ H4' H 1 4.058 0.001 . 1 . . . . A 1 DCZ H4' . 34157 1 6 . 1 1 1 1 DCZ H5 H 1 5.879 0.000 . 1 . . . . A 1 DCZ H5 . 34157 1 7 . 1 1 1 1 DCZ H5'1 H 1 3.707 0.000 . 1 . . . . A 1 DCZ H5'1 . 34157 1 8 . 1 1 1 1 DCZ H5'2 H 1 3.707 0.000 . 1 . . . . A 1 DCZ H5'2 . 34157 1 9 . 1 1 1 1 DCZ H6 H 1 7.591 0.002 . 1 . . . . A 1 DCZ H6 . 34157 1 10 . 1 1 2 2 DG H1 H 1 12.889 0.002 . 1 . . . . A 2 DG H1 . 34157 1 11 . 1 1 2 2 DG H1' H 1 5.432 0.001 . 1 . . . . A 2 DG H1' . 34157 1 12 . 1 1 2 2 DG H2' H 1 2.761 0.000 . 1 . . . . A 2 DG H2' . 34157 1 13 . 1 1 2 2 DG H2'' H 1 2.852 0.000 . 1 . . . . A 2 DG H2'' . 34157 1 14 . 1 1 2 2 DG H3' H 1 5.030 0.001 . 1 . . . . A 2 DG H3' . 34157 1 15 . 1 1 2 2 DG H4' H 1 4.316 0.001 . 1 . . . . A 2 DG H4' . 34157 1 16 . 1 1 2 2 DG H5' H 1 3.973 0.000 . 1 . . . . A 2 DG H5' . 34157 1 17 . 1 1 2 2 DG H5'' H 1 4.098 0.000 . 1 . . . . A 2 DG H5'' . 34157 1 18 . 1 1 2 2 DG H8 H 1 8.015 0.001 . 1 . . . . A 2 DG H8 . 34157 1 19 . 1 1 3 3 DA H1' H 1 6.346 0.001 . 1 . . . . A 3 DA H1' . 34157 1 20 . 1 1 3 3 DA H2 H 1 7.964 0.001 . 1 . . . . A 3 DA H2 . 34157 1 21 . 1 1 3 3 DA H2' H 1 2.828 0.001 . 1 . . . . A 3 DA H2' . 34157 1 22 . 1 1 3 3 DA H2'' H 1 3.007 0.002 . 1 . . . . A 3 DA H2'' . 34157 1 23 . 1 1 3 3 DA H3' H 1 5.122 0.001 . 1 . . . . A 3 DA H3' . 34157 1 24 . 1 1 3 3 DA H4' H 1 4.515 0.001 . 1 . . . . A 3 DA H4' . 34157 1 25 . 1 1 3 3 DA H5' H 1 4.203 0.001 . 1 . . . . A 3 DA H5' . 34157 1 26 . 1 1 3 3 DA H5'' H 1 4.261 0.000 . 1 . . . . A 3 DA H5'' . 34157 1 27 . 1 1 3 3 DA H8 H 1 8.429 0.001 . 1 . . . . A 3 DA H8 . 34157 1 28 . 1 1 4 4 DT H1' H 1 5.724 0.001 . 1 . . . . A 4 DT H1' . 34157 1 29 . 1 1 4 4 DT H2' H 1 2.492 0.001 . 1 . . . . A 4 DT H2' . 34157 1 30 . 1 1 4 4 DT H2'' H 1 2.575 0.001 . 1 . . . . A 4 DT H2'' . 34157 1 31 . 1 1 4 4 DT H3 H 1 13.724 0.001 . 1 . . . . A 4 DT H3 . 34157 1 32 . 1 1 4 4 DT H3' H 1 5.030 0.000 . 1 . . . . A 4 DT H3' . 34157 1 33 . 1 1 4 4 DT H4' H 1 4.254 0.000 . 1 . . . . A 4 DT H4' . 34157 1 34 . 1 1 4 4 DT H6 H 1 7.415 0.001 . 1 . . . . A 4 DT H6 . 34157 1 35 . 1 1 4 4 DT H71 H 1 1.554 0.000 . 1 . . . . A 4 DT H71 . 34157 1 36 . 1 1 4 4 DT H72 H 1 1.554 0.000 . 1 . . . . A 4 DT H72 . 34157 1 37 . 1 1 4 4 DT H73 H 1 1.554 0.000 . 1 . . . . A 4 DT H73 . 34157 1 38 . 1 1 5 5 DG H1 H 1 12.464 0.001 . 1 . . . . A 5 DG H1 . 34157 1 39 . 1 1 5 5 DG H1' H 1 5.858 0.001 . 1 . . . . A 5 DG H1' . 34157 1 40 . 1 1 5 5 DG H2' H 1 2.678 0.001 . 1 . . . . A 5 DG H2' . 34157 1 41 . 1 1 5 5 DG H2'' H 1 2.587 0.001 . 1 . . . . A 5 DG H2'' . 34157 1 42 . 1 1 5 5 DG H3' H 1 5.029 0.000 . 1 . . . . A 5 DG H3' . 34157 1 43 . 1 1 5 5 DG H4' H 1 4.251 0.001 . 1 . . . . A 5 DG H4' . 34157 1 44 . 1 1 5 5 DG H8 H 1 7.993 0.001 . 1 . . . . A 5 DG H8 . 34157 1 45 . 1 1 5 5 DG H21 H 1 8.303 0.001 . 1 . . . . A 5 DG H21 . 34157 1 46 . 1 1 5 5 DG H22 H 1 6.760 0.001 . 1 . . . . A 5 DG H22 . 34157 1 47 . 1 1 6 6 DT H1' H 1 4.893 0.002 . 1 . . . . A 6 DT H1' . 34157 1 48 . 1 1 6 6 DT H2' H 1 1.721 0.001 . 1 . . . . A 6 DT H2' . 34157 1 49 . 1 1 6 6 DT H2'' H 1 2.211 0.001 . 1 . . . . A 6 DT H2'' . 34157 1 50 . 1 1 6 6 DT H3 H 1 12.350 0.001 . 1 . . . . A 6 DT H3 . 34157 1 51 . 1 1 6 6 DT H3' H 1 4.564 0.001 . 1 . . . . A 6 DT H3' . 34157 1 52 . 1 1 6 6 DT H4' H 1 2.609 0.000 . 1 . . . . A 6 DT H4' . 34157 1 53 . 1 1 6 6 DT H5' H 1 3.384 0.001 . 1 . . . . A 6 DT H5' . 34157 1 54 . 1 1 6 6 DT H5'' H 1 3.851 0.001 . 1 . . . . A 6 DT H5'' . 34157 1 55 . 1 1 6 6 DT H6 H 1 6.955 0.001 . 1 . . . . A 6 DT H6 . 34157 1 56 . 1 1 6 6 DT H71 H 1 1.346 0.002 . 1 . . . . A 6 DT H71 . 34157 1 57 . 1 1 6 6 DT H72 H 1 1.346 0.002 . 1 . . . . A 6 DT H72 . 34157 1 58 . 1 1 6 6 DT H73 H 1 1.346 0.002 . 1 . . . . A 6 DT H73 . 34157 1 59 . 1 1 7 7 DA H1' H 1 5.514 0.001 . 1 . . . . A 7 DA H1' . 34157 1 60 . 1 1 7 7 DA H2 H 1 8.041 0.001 . 1 . . . . A 7 DA H2 . 34157 1 61 . 1 1 7 7 DA H2' H 1 2.182 0.002 . 1 . . . . A 7 DA H2' . 34157 1 62 . 1 1 7 7 DA H2'' H 1 2.684 0.000 . 1 . . . . A 7 DA H2'' . 34157 1 63 . 1 1 7 7 DA H3' H 1 4.671 0.001 . 1 . . . . A 7 DA H3' . 34157 1 64 . 1 1 7 7 DA H4' H 1 2.831 0.001 . 1 . . . . A 7 DA H4' . 34157 1 65 . 1 1 7 7 DA H5' H 1 3.579 0.001 . 1 . . . . A 7 DA H5' . 34157 1 66 . 1 1 7 7 DA H8 H 1 8.119 0.001 . 1 . . . . A 7 DA H8 . 34157 1 67 . 1 1 7 7 DA H61 H 1 8.454 0.001 . 1 . . . . A 7 DA H61 . 34157 1 68 . 1 1 8 8 DC H1' H 1 5.304 0.002 . 1 . . . . A 8 DC H1' . 34157 1 69 . 1 1 8 8 DC H2' H 1 1.439 0.000 . 1 . . . . A 8 DC H2' . 34157 1 70 . 1 1 8 8 DC H2'' H 1 2.304 0.000 . 1 . . . . A 8 DC H2'' . 34157 1 71 . 1 1 8 8 DC H3' H 1 4.539 0.002 . 1 . . . . A 8 DC H3' . 34157 1 72 . 1 1 8 8 DC H4' H 1 2.173 0.001 . 1 . . . . A 8 DC H4' . 34157 1 73 . 1 1 8 8 DC H5 H 1 5.273 0.001 . 1 . . . . A 8 DC H5 . 34157 1 74 . 1 1 8 8 DC H5' H 1 3.421 0.001 . 1 . . . . A 8 DC H5' . 34157 1 75 . 1 1 8 8 DC H5'' H 1 3.782 0.000 . 1 . . . . A 8 DC H5'' . 34157 1 76 . 1 1 8 8 DC H6 H 1 6.876 0.001 . 1 . . . . A 8 DC H6 . 34157 1 77 . 1 1 8 8 DC H41 H 1 8.608 0.536 . 1 . . . . A 8 DC H41 . 34157 1 78 . 1 1 8 8 DC H42 H 1 6.397 0.001 . 1 . . . . A 8 DC H42 . 34157 1 79 . 1 1 9 9 DA H1' H 1 5.558 0.002 . 1 . . . . A 9 DA H1' . 34157 1 80 . 1 1 9 9 DA H2 H 1 7.731 0.001 . 1 . . . . A 9 DA H2 . 34157 1 81 . 1 1 9 9 DA H2' H 1 2.174 0.000 . 1 . . . . A 9 DA H2' . 34157 1 82 . 1 1 9 9 DA H2'' H 1 2.561 0.000 . 1 . . . . A 9 DA H2'' . 34157 1 83 . 1 1 9 9 DA H3' H 1 4.653 0.001 . 1 . . . . A 9 DA H3' . 34157 1 84 . 1 1 9 9 DA H4' H 1 2.645 0.001 . 1 . . . . A 9 DA H4' . 34157 1 85 . 1 1 9 9 DA H5' H 1 3.550 0.001 . 1 . . . . A 9 DA H5' . 34157 1 86 . 1 1 9 9 DA H5'' H 1 3.663 0.000 . 1 . . . . A 9 DA H5'' . 34157 1 87 . 1 1 9 9 DA H8 H 1 8.297 0.000 . 1 . . . . A 9 DA H8 . 34157 1 88 . 1 1 10 10 DT H1' H 1 5.683 0.002 . 1 . . . . A 10 DT H1' . 34157 1 89 . 1 1 10 10 DT H2' H 1 1.860 0.001 . 1 . . . . A 10 DT H2' . 34157 1 90 . 1 1 10 10 DT H2'' H 1 2.288 0.001 . 1 . . . . A 10 DT H2'' . 34157 1 91 . 1 1 10 10 DT H3 H 1 13.532 0.000 . 1 . . . . A 10 DT H3 . 34157 1 92 . 1 1 10 10 DT H3' H 1 4.763 0.001 . 1 . . . . A 10 DT H3' . 34157 1 93 . 1 1 10 10 DT H4' H 1 3.897 0.002 . 1 . . . . A 10 DT H4' . 34157 1 94 . 1 1 10 10 DT H5' H 1 3.443 0.002 . 1 . . . . A 10 DT H5' . 34157 1 95 . 1 1 10 10 DT H5'' H 1 3.659 0.000 . 1 . . . . A 10 DT H5'' . 34157 1 96 . 1 1 10 10 DT H6 H 1 6.962 0.002 . 1 . . . . A 10 DT H6 . 34157 1 97 . 1 1 10 10 DT H71 H 1 1.437 0.001 . 1 . . . . A 10 DT H71 . 34157 1 98 . 1 1 10 10 DT H72 H 1 1.437 0.001 . 1 . . . . A 10 DT H72 . 34157 1 99 . 1 1 10 10 DT H73 H 1 1.437 0.001 . 1 . . . . A 10 DT H73 . 34157 1 100 . 1 1 11 11 DC H1' H 1 5.731 0.001 . 1 . . . . A 11 DC H1' . 34157 1 101 . 1 1 11 11 DC H2' H 1 1.959 0.001 . 1 . . . . A 11 DC H2' . 34157 1 102 . 1 1 11 11 DC H2'' H 1 2.352 0.001 . 1 . . . . A 11 DC H2'' . 34157 1 103 . 1 1 11 11 DC H3' H 1 4.816 0.000 . 1 . . . . A 11 DC H3' . 34157 1 104 . 1 1 11 11 DC H4' H 1 4.101 0.001 . 1 . . . . A 11 DC H4' . 34157 1 105 . 1 1 11 11 DC H5 H 1 5.614 0.001 . 1 . . . . A 11 DC H5 . 34157 1 106 . 1 1 11 11 DC H6 H 1 7.403 0.001 . 1 . . . . A 11 DC H6 . 34157 1 107 . 1 1 11 11 DC H41 H 1 8.395 0.496 . 1 . . . . A 11 DC H41 . 34157 1 108 . 1 1 11 11 DC H42 H 1 6.907 0.001 . 1 . . . . A 11 DC H42 . 34157 1 109 . 1 1 12 12 DG H1' H 1 6.148 0.000 . 1 . . . . A 12 DG H1' . 34157 1 110 . 1 1 12 12 DG H2' H 1 2.364 0.000 . 1 . . . . A 12 DG H2' . 34157 1 111 . 1 1 12 12 DG H2'' H 1 2.592 0.002 . 1 . . . . A 12 DG H2'' . 34157 1 112 . 1 1 12 12 DG H3' H 1 4.674 0.000 . 1 . . . . A 12 DG H3' . 34157 1 113 . 1 1 12 12 DG H4' H 1 4.174 0.000 . 1 . . . . A 12 DG H4' . 34157 1 114 . 1 1 12 12 DG H5' H 1 4.084 0.000 . 1 . . . . A 12 DG H5' . 34157 1 115 . 1 1 12 12 DG H8 H 1 7.933 0.001 . 1 . . . . A 12 DG H8 . 34157 1 116 . 2 1 1 1 DCZ H1' H 1 5.742 0.001 . 1 . . . . B 13 DCZ H1' . 34157 1 117 . 2 1 1 1 DCZ H2'1 H 1 1.965 0.001 . 1 . . . . B 13 DCZ H2'1 . 34157 1 118 . 2 1 1 1 DCZ H2'2 H 1 2.431 0.002 . 1 . . . . B 13 DCZ H2'2 . 34157 1 119 . 2 1 1 1 DCZ H3' H 1 4.720 0.002 . 1 . . . . B 13 DCZ H3' . 34157 1 120 . 2 1 1 1 DCZ H4' H 1 4.065 0.002 . 1 . . . . B 13 DCZ H4' . 34157 1 121 . 2 1 1 1 DCZ H5 H 1 5.912 0.001 . 1 . . . . B 13 DCZ H5 . 34157 1 122 . 2 1 1 1 DCZ H5'1 H 1 3.735 0.000 . 1 . . . . B 13 DCZ H5'1 . 34157 1 123 . 2 1 1 1 DCZ H5'2 H 1 3.735 0.000 . 1 . . . . B 13 DCZ H5'2 . 34157 1 124 . 2 1 1 1 DCZ H6 H 1 7.648 0.002 . 1 . . . . B 13 DCZ H6 . 34157 1 125 . 2 1 2 2 DG H1 H 1 12.824 0.001 . 1 . . . . B 14 DG H1 . 34157 1 126 . 2 1 2 2 DG H1' H 1 5.660 0.001 . 1 . . . . B 14 DG H1' . 34157 1 127 . 2 1 2 2 DG H2' H 1 2.764 0.001 . 1 . . . . B 14 DG H2' . 34157 1 128 . 2 1 2 2 DG H2'' H 1 2.884 0.002 . 1 . . . . B 14 DG H2'' . 34157 1 129 . 2 1 2 2 DG H3' H 1 5.037 0.002 . 1 . . . . B 14 DG H3' . 34157 1 130 . 2 1 2 2 DG H4' H 1 4.360 0.001 . 1 . . . . B 14 DG H4' . 34157 1 131 . 2 1 2 2 DG H5' H 1 4.002 0.000 . 1 . . . . B 14 DG H5' . 34157 1 132 . 2 1 2 2 DG H5'' H 1 4.115 0.000 . 1 . . . . B 14 DG H5'' . 34157 1 133 . 2 1 2 2 DG H8 H 1 8.001 0.001 . 1 . . . . B 14 DG H8 . 34157 1 134 . 2 1 3 3 DA H1' H 1 6.321 0.001 . 1 . . . . B 15 DA H1' . 34157 1 135 . 2 1 3 3 DA H2 H 1 7.891 0.001 . 1 . . . . B 15 DA H2 . 34157 1 136 . 2 1 3 3 DA H2' H 1 2.696 0.001 . 1 . . . . B 15 DA H2' . 34157 1 137 . 2 1 3 3 DA H2'' H 1 2.971 0.001 . 1 . . . . B 15 DA H2'' . 34157 1 138 . 2 1 3 3 DA H3' H 1 5.094 0.001 . 1 . . . . B 15 DA H3' . 34157 1 139 . 2 1 3 3 DA H4' H 1 4.500 0.001 . 1 . . . . B 15 DA H4' . 34157 1 140 . 2 1 3 3 DA H5' H 1 4.256 0.000 . 1 . . . . B 15 DA H5' . 34157 1 141 . 2 1 3 3 DA H5'' H 1 4.255 0.000 . 1 . . . . B 15 DA H5'' . 34157 1 142 . 2 1 3 3 DA H8 H 1 8.312 0.001 . 1 . . . . B 15 DA H8 . 34157 1 143 . 2 1 4 4 DT H1' H 1 5.611 0.001 . 1 . . . . B 16 DT H1' . 34157 1 144 . 2 1 4 4 DT H2' H 1 2.243 0.000 . 1 . . . . B 16 DT H2' . 34157 1 145 . 2 1 4 4 DT H2'' H 1 2.369 0.001 . 1 . . . . B 16 DT H2'' . 34157 1 146 . 2 1 4 4 DT H3 H 1 13.499 0.001 . 1 . . . . B 16 DT H3 . 34157 1 147 . 2 1 4 4 DT H3' H 1 4.921 0.002 . 1 . . . . B 16 DT H3' . 34157 1 148 . 2 1 4 4 DT H4' H 1 4.132 0.001 . 1 . . . . B 16 DT H4' . 34157 1 149 . 2 1 4 4 DT H5' H 1 4.178 0.000 . 1 . . . . B 16 DT H5' . 34157 1 150 . 2 1 4 4 DT H5'' H 1 4.248 0.001 . 1 . . . . B 16 DT H5'' . 34157 1 151 . 2 1 4 4 DT H6 H 1 7.270 0.001 . 1 . . . . B 16 DT H6 . 34157 1 152 . 2 1 4 4 DT H71 H 1 1.517 0.001 . 1 . . . . B 16 DT H71 . 34157 1 153 . 2 1 4 4 DT H72 H 1 1.517 0.001 . 1 . . . . B 16 DT H72 . 34157 1 154 . 2 1 4 4 DT H73 H 1 1.517 0.001 . 1 . . . . B 16 DT H73 . 34157 1 155 . 2 1 5 5 DG H1 H 1 12.739 0.000 . 1 . . . . B 17 DG H1 . 34157 1 156 . 2 1 5 5 DG H1' H 1 5.780 0.001 . 1 . . . . B 17 DG H1' . 34157 1 157 . 2 1 5 5 DG H2' H 1 2.633 0.001 . 1 . . . . B 17 DG H2' . 34157 1 158 . 2 1 5 5 DG H2'' H 1 2.634 0.000 . 1 . . . . B 17 DG H2'' . 34157 1 159 . 2 1 5 5 DG H3' H 1 4.990 0.002 . 1 . . . . B 17 DG H3' . 34157 1 160 . 2 1 5 5 DG H4' H 1 4.258 0.001 . 1 . . . . B 17 DG H4' . 34157 1 161 . 2 1 5 5 DG H5' H 1 3.644 0.001 . 1 . . . . B 17 DG H5' . 34157 1 162 . 2 1 5 5 DG H5'' H 1 3.837 0.000 . 1 . . . . B 17 DG H5'' . 34157 1 163 . 2 1 5 5 DG H8 H 1 8.002 0.000 . 1 . . . . B 17 DG H8 . 34157 1 164 . 2 1 5 5 DG H21 H 1 8.494 0.001 . 1 . . . . B 17 DG H21 . 34157 1 165 . 2 1 5 5 DG H22 H 1 7.239 0.001 . 1 . . . . B 17 DG H22 . 34157 1 166 . 2 1 6 6 DT H1' H 1 5.190 0.001 . 1 . . . . B 18 DT H1' . 34157 1 167 . 2 1 6 6 DT H2' H 1 1.697 0.001 . 1 . . . . B 18 DT H2' . 34157 1 168 . 2 1 6 6 DT H2'' H 1 2.244 0.001 . 1 . . . . B 18 DT H2'' . 34157 1 169 . 2 1 6 6 DT H3 H 1 12.776 0.002 . 1 . . . . B 18 DT H3 . 34157 1 170 . 2 1 6 6 DT H3' H 1 4.620 0.002 . 1 . . . . B 18 DT H3' . 34157 1 171 . 2 1 6 6 DT H4' H 1 2.046 0.001 . 1 . . . . B 18 DT H4' . 34157 1 172 . 2 1 6 6 DT H6 H 1 6.969 0.001 . 1 . . . . B 18 DT H6 . 34157 1 173 . 2 1 6 6 DT H71 H 1 1.438 0.001 . 1 . . . . B 18 DT H71 . 34157 1 174 . 2 1 6 6 DT H72 H 1 1.438 0.001 . 1 . . . . B 18 DT H72 . 34157 1 175 . 2 1 6 6 DT H73 H 1 1.438 0.001 . 1 . . . . B 18 DT H73 . 34157 1 176 . 2 1 7 7 DA H1' H 1 5.506 0.001 . 1 . . . . B 19 DA H1' . 34157 1 177 . 2 1 7 7 DA H2 H 1 8.022 0.002 . 1 . . . . B 19 DA H2 . 34157 1 178 . 2 1 7 7 DA H2' H 1 2.160 0.002 . 1 . . . . B 19 DA H2' . 34157 1 179 . 2 1 7 7 DA H2'' H 1 2.699 0.001 . 1 . . . . B 19 DA H2'' . 34157 1 180 . 2 1 7 7 DA H3' H 1 4.664 0.001 . 1 . . . . B 19 DA H3' . 34157 1 181 . 2 1 7 7 DA H4' H 1 2.604 0.001 . 1 . . . . B 19 DA H4' . 34157 1 182 . 2 1 7 7 DA H5' H 1 3.576 0.000 . 1 . . . . B 19 DA H5' . 34157 1 183 . 2 1 7 7 DA H5'' H 1 3.780 0.001 . 1 . . . . B 19 DA H5'' . 34157 1 184 . 2 1 7 7 DA H8 H 1 8.141 0.001 . 1 . . . . B 19 DA H8 . 34157 1 185 . 2 1 7 7 DA H61 H 1 8.446 0.001 . 1 . . . . B 19 DA H61 . 34157 1 186 . 2 1 7 7 DA H62 H 1 5.602 0.001 . 1 . . . . B 19 DA H62 . 34157 1 187 . 2 1 8 8 DC H1' H 1 5.331 0.001 . 1 . . . . B 20 DC H1' . 34157 1 188 . 2 1 8 8 DC H2' H 1 1.511 0.000 . 1 . . . . B 20 DC H2' . 34157 1 189 . 2 1 8 8 DC H2'' H 1 2.296 0.001 . 1 . . . . B 20 DC H2'' . 34157 1 190 . 2 1 8 8 DC H3' H 1 4.549 0.001 . 1 . . . . B 20 DC H3' . 34157 1 191 . 2 1 8 8 DC H4' H 1 2.316 0.002 . 1 . . . . B 20 DC H4' . 34157 1 192 . 2 1 8 8 DC H5 H 1 5.315 0.002 . 1 . . . . B 20 DC H5 . 34157 1 193 . 2 1 8 8 DC H5' H 1 3.445 0.000 . 1 . . . . B 20 DC H5' . 34157 1 194 . 2 1 8 8 DC H5'' H 1 3.777 0.000 . 1 . . . . B 20 DC H5'' . 34157 1 195 . 2 1 8 8 DC H6 H 1 6.914 0.001 . 1 . . . . B 20 DC H6 . 34157 1 196 . 2 1 8 8 DC H41 H 1 8.691 0.001 . 1 . . . . B 20 DC H41 . 34157 1 197 . 2 1 8 8 DC H42 H 1 6.501 0.001 . 1 . . . . B 20 DC H42 . 34157 1 198 . 2 1 9 9 DA H1' H 1 5.473 0.001 . 1 . . . . B 21 DA H1' . 34157 1 199 . 2 1 9 9 DA H2 H 1 7.711 0.001 . 1 . . . . B 21 DA H2 . 34157 1 200 . 2 1 9 9 DA H2' H 1 2.178 0.001 . 1 . . . . B 21 DA H2' . 34157 1 201 . 2 1 9 9 DA H2'' H 1 2.475 0.001 . 1 . . . . B 21 DA H2'' . 34157 1 202 . 2 1 9 9 DA H3' H 1 4.642 0.002 . 1 . . . . B 21 DA H3' . 34157 1 203 . 2 1 9 9 DA H4' H 1 2.886 0.001 . 1 . . . . B 21 DA H4' . 34157 1 204 . 2 1 9 9 DA H5' H 1 3.537 0.001 . 1 . . . . B 21 DA H5' . 34157 1 205 . 2 1 9 9 DA H8 H 1 8.299 0.001 . 1 . . . . B 21 DA H8 . 34157 1 206 . 2 1 10 10 DT H1' H 1 5.722 0.001 . 1 . . . . B 22 DT H1' . 34157 1 207 . 2 1 10 10 DT H2' H 1 1.835 0.001 . 1 . . . . B 22 DT H2' . 34157 1 208 . 2 1 10 10 DT H2'' H 1 2.097 0.001 . 1 . . . . B 22 DT H2'' . 34157 1 209 . 2 1 10 10 DT H3 H 1 13.818 0.001 . 1 . . . . B 22 DT H3 . 34157 1 210 . 2 1 10 10 DT H3' H 1 4.765 0.001 . 1 . . . . B 22 DT H3' . 34157 1 211 . 2 1 10 10 DT H4' H 1 3.741 0.000 . 1 . . . . B 22 DT H4' . 34157 1 212 . 2 1 10 10 DT H5' H 1 3.531 0.001 . 1 . . . . B 22 DT H5' . 34157 1 213 . 2 1 10 10 DT H5'' H 1 3.736 0.001 . 1 . . . . B 22 DT H5'' . 34157 1 214 . 2 1 10 10 DT H6 H 1 6.950 0.001 . 1 . . . . B 22 DT H6 . 34157 1 215 . 2 1 10 10 DT H71 H 1 1.355 0.002 . 1 . . . . B 22 DT H71 . 34157 1 216 . 2 1 10 10 DT H72 H 1 1.355 0.002 . 1 . . . . B 22 DT H72 . 34157 1 217 . 2 1 10 10 DT H73 H 1 1.355 0.002 . 1 . . . . B 22 DT H73 . 34157 1 218 . 2 1 11 11 DC H1' H 1 5.487 0.001 . 1 . . . . B 23 DC H1' . 34157 1 219 . 2 1 11 11 DC H2' H 1 2.095 0.000 . 1 . . . . B 23 DC H2' . 34157 1 220 . 2 1 11 11 DC H2'' H 1 2.308 0.002 . 1 . . . . B 23 DC H2'' . 34157 1 221 . 2 1 11 11 DC H3' H 1 4.791 0.001 . 1 . . . . B 23 DC H3' . 34157 1 222 . 2 1 11 11 DC H4' H 1 4.110 0.001 . 1 . . . . B 23 DC H4' . 34157 1 223 . 2 1 11 11 DC H5 H 1 5.649 0.001 . 1 . . . . B 23 DC H5 . 34157 1 224 . 2 1 11 11 DC H6 H 1 7.457 0.001 . 1 . . . . B 23 DC H6 . 34157 1 225 . 2 1 11 11 DC H41 H 1 8.630 0.000 . 1 . . . . B 23 DC H41 . 34157 1 226 . 2 1 11 11 DC H42 H 1 6.951 0.001 . 1 . . . . B 23 DC H42 . 34157 1 227 . 2 1 12 12 DG H1' H 1 6.170 0.001 . 1 . . . . B 24 DG H1' . 34157 1 228 . 2 1 12 12 DG H2' H 1 2.396 0.001 . 1 . . . . B 24 DG H2' . 34157 1 229 . 2 1 12 12 DG H2'' H 1 2.613 0.001 . 1 . . . . B 24 DG H2'' . 34157 1 230 . 2 1 12 12 DG H3' H 1 4.676 0.001 . 1 . . . . B 24 DG H3' . 34157 1 231 . 2 1 12 12 DG H4' H 1 4.162 0.000 . 1 . . . . B 24 DG H4' . 34157 1 232 . 2 1 12 12 DG H5' H 1 4.048 0.000 . 1 . . . . B 24 DG H5' . 34157 1 233 . 2 1 12 12 DG H8 H 1 7.941 0.001 . 1 . . . . B 24 DG H8 . 34157 1 234 . 3 2 1 1 9T5 H881 H 1 2.773 0.001 . 1 . . . . A 101 9T5 H881 . 34157 1 235 . 3 2 1 1 9T5 H83 H 1 8.968 0.001 . 2 . . . . A 101 9T5 H83 . 34157 1 236 . 4 3 1 1 PYB H H 1 9.737 0.002 . 1 . . . . A 102 PYB H . 34157 1 237 . 4 3 1 1 PYB HB1 H 1 5.990 0.001 . 1 . . . . A 102 PYB HB1 . 34157 1 238 . 4 3 1 1 PYB HB H 1 7.628 0.002 . 1 . . . . A 102 PYB HB . 34157 1 239 . 4 3 1 1 PYB HD1 H 1 3.921 0.002 . 1 . . . . A 102 PYB HD1 . 34157 1 240 . 5 3 1 1 PYB H H 1 10.486 0.001 . 1 . . . . A 103 PYB H . 34157 1 241 . 5 3 1 1 PYB HB1 H 1 6.231 0.001 . 1 . . . . A 103 PYB HB1 . 34157 1 242 . 5 3 1 1 PYB HB H 1 7.611 0.002 . 1 . . . . A 103 PYB HB . 34157 1 243 . 5 3 1 1 PYB HD1 H 1 3.782 0.000 . 1 . . . . A 103 PYB HD1 . 34157 1 244 . 6 3 1 1 PYB H H 1 9.158 0.001 . 1 . . . . A 104 PYB H . 34157 1 245 . 6 3 1 1 PYB HB1 H 1 6.428 0.001 . 1 . . . . A 104 PYB HB1 . 34157 1 246 . 6 3 1 1 PYB HB H 1 7.084 0.001 . 1 . . . . A 104 PYB HB . 34157 1 247 . 6 3 1 1 PYB HD1 H 1 3.542 0.001 . 1 . . . . A 104 PYB HD1 . 34157 1 248 . 7 4 1 1 ABU H H 1 8.230 0.001 . 1 . . . . A 105 ABU H . 34157 1 249 . 7 4 1 1 ABU HG1 H 1 2.173 0.001 . 2 . . . . A 105 ABU HG1 . 34157 1 250 . 7 4 1 1 ABU HG2 H 1 2.480 0.001 . 2 . . . . A 105 ABU HG2 . 34157 1 251 . 7 4 1 1 ABU HB1 H 1 1.555 0.001 . 2 . . . . A 105 ABU HB1 . 34157 1 252 . 7 4 1 1 ABU HB2 H 1 2.272 0.002 . 2 . . . . A 105 ABU HB2 . 34157 1 253 . 7 4 1 1 ABU HA2 H 1 2.769 0.001 . 2 . . . . A 105 ABU HA2 . 34157 1 254 . 7 4 1 1 ABU HA1 H 1 3.448 0.001 . 1 . . . . A 105 ABU HA1 . 34157 1 255 . 8 5 1 1 IMT H H 1 10.417 0.001 . 1 . . . . A 106 IMT H . 34157 1 256 . 8 5 1 1 IMT HB H 1 7.460 0.001 . 1 . . . . A 106 IMT HB . 34157 1 257 . 8 5 1 1 IMT HD1 H 1 3.947 0.001 . 1 . . . . A 106 IMT HD1 . 34157 1 258 . 9 3 1 1 PYB H H 1 9.769 0.002 . 1 . . . . A 107 PYB H . 34157 1 259 . 9 3 1 1 PYB HB1 H 1 6.170 0.001 . 1 . . . . A 107 PYB HB1 . 34157 1 260 . 9 3 1 1 PYB HB H 1 7.623 0.002 . 1 . . . . A 107 PYB HB . 34157 1 261 . 9 3 1 1 PYB HD1 H 1 3.871 0.002 . 1 . . . . A 107 PYB HD1 . 34157 1 262 . 10 3 1 1 PYB H H 1 10.677 0.001 . 1 . . . . A 108 PYB H . 34157 1 263 . 10 3 1 1 PYB HB1 H 1 6.363 0.002 . 1 . . . . A 108 PYB HB1 . 34157 1 264 . 10 3 1 1 PYB HB H 1 7.523 0.001 . 1 . . . . A 108 PYB HB . 34157 1 265 . 10 3 1 1 PYB HD1 H 1 3.775 0.001 . 1 . . . . A 108 PYB HD1 . 34157 1 266 . 11 3 1 1 PYB H H 1 9.270 0.001 . 1 . . . . A 109 PYB H . 34157 1 267 . 11 3 1 1 PYB HB1 H 1 6.307 0.002 . 1 . . . . A 109 PYB HB1 . 34157 1 268 . 11 3 1 1 PYB HB H 1 7.099 0.001 . 1 . . . . A 109 PYB HB . 34157 1 269 . 11 3 1 1 PYB HD1 H 1 3.543 0.001 . 1 . . . . A 109 PYB HD1 . 34157 1 270 . 12 6 1 1 9T8 H031 H 1 3.144 0.001 . 2 . . . . A 110 9T8 H031 . 34157 1 271 . 12 6 1 1 9T8 H032 H 1 3.170 0.001 . 2 . . . . A 110 9T8 H032 . 34157 1 272 . 12 6 1 1 9T8 H041 H 1 1.943 0.001 . 2 . . . . A 110 9T8 H041 . 34157 1 273 . 12 6 1 1 9T8 H042 H 1 2.137 0.002 . 2 . . . . A 110 9T8 H042 . 34157 1 274 . 12 6 1 1 9T8 H051 H 1 2.975 0.000 . 2 . . . . A 110 9T8 H051 . 34157 1 275 . 12 6 1 1 9T8 H052 H 1 3.612 0.001 . 2 . . . . A 110 9T8 H052 . 34157 1 276 . 12 6 1 1 9T8 H071 H 1 1.669 0.001 . 2 . . . . A 110 9T8 H071 . 34157 1 277 . 12 6 1 1 9T8 H072 H 1 2.078 0.001 . 2 . . . . A 110 9T8 H072 . 34157 1 278 . 12 6 1 1 9T8 H081 H 1 2.892 0.002 . 2 . . . . A 110 9T8 H081 . 34157 1 279 . 12 6 1 1 9T8 H082 H 1 3.779 0.000 . 2 . . . . A 110 9T8 H082 . 34157 1 280 . 12 6 1 1 9T8 HN02 H 1 8.135 0.001 . 1 . . . . A 110 9T8 HN02 . 34157 1 281 . 12 6 1 1 9T8 H1 H 1 9.156 0.002 . 1 . . . . A 110 9T8 H1 . 34157 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 34157 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 34157 2 2 '2D 1H-1H TOCSY' . . . 34157 2 3 '2D 1H-13C HSQC' . . . 34157 2 4 '1H-31P COSY' . . . 34157 2 5 '2D 1H-1H NOESY' . . . 34157 2 6 '2D 1H-1H NOESY' . . . 34157 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DCZ H1' H 1 5.757 0.000 . 1 . . . . A 1 DCZ H1' . 34157 2 2 . 1 1 1 1 DCZ H3' H 1 4.697 0.004 . 1 . . . . A 1 DCZ H3' . 34157 2 3 . 1 1 1 1 DCZ H4' H 1 4.055 0.000 . 1 . . . . A 1 DCZ H4' . 34157 2 4 . 1 1 1 1 DCZ H5 H 1 5.887 0.000 . 1 . . . . A 1 DCZ H5 . 34157 2 5 . 1 1 1 1 DCZ H6 H 1 7.580 0.000 . 1 . . . . A 1 DCZ H6 . 34157 2 6 . 1 1 1 1 DCZ C1' C 13 85.290 0.000 . 1 . . . . A 1 DCZ C1' . 34157 2 7 . 1 1 1 1 DCZ C3' C 13 75.631 0.000 . 1 . . . . A 1 DCZ C3' . 34157 2 8 . 1 1 1 1 DCZ C4' C 13 85.700 0.000 . 1 . . . . A 1 DCZ C4' . 34157 2 9 . 1 1 1 1 DCZ C5 C 13 96.833 0.000 . 1 . . . . A 1 DCZ C5 . 34157 2 10 . 1 1 1 1 DCZ C6 C 13 140.423 0.000 . 1 . . . . A 1 DCZ C6 . 34157 2 11 . 1 1 2 2 DG H1' H 1 5.435 0.000 . 1 . . . . A 2 DG H1' . 34157 2 12 . 1 1 2 2 DG H3' H 1 5.033 0.002 . 1 . . . . A 2 DG H3' . 34157 2 13 . 1 1 2 2 DG H4' H 1 4.318 0.000 . 1 . . . . A 2 DG H4' . 34157 2 14 . 1 1 2 2 DG H8 H 1 8.013 0.000 . 1 . . . . A 2 DG H8 . 34157 2 15 . 1 1 2 2 DG C1' C 13 81.437 0.000 . 1 . . . . A 2 DG C1' . 34157 2 16 . 1 1 2 2 DG C3' C 13 76.587 0.000 . 1 . . . . A 2 DG C3' . 34157 2 17 . 1 1 2 2 DG C4' C 13 84.721 0.000 . 1 . . . . A 2 DG C4' . 34157 2 18 . 1 1 2 2 DG C8 C 13 135.696 0.000 . 1 . . . . A 2 DG C8 . 34157 2 19 . 1 1 2 2 DG P P 31 -1.091 0.000 . 1 . . . . A 2 DG P . 34157 2 20 . 1 1 3 3 DA H1' H 1 6.345 0.000 . 1 . . . . A 3 DA H1' . 34157 2 21 . 1 1 3 3 DA H2 H 1 7.956 0.000 . 1 . . . . A 3 DA H2 . 34157 2 22 . 1 1 3 3 DA H3' H 1 5.124 0.001 . 1 . . . . A 3 DA H3' . 34157 2 23 . 1 1 3 3 DA H4' H 1 4.516 0.003 . 1 . . . . A 3 DA H4' . 34157 2 24 . 1 1 3 3 DA H8 H 1 8.424 0.000 . 1 . . . . A 3 DA H8 . 34157 2 25 . 1 1 3 3 DA C1' C 13 82.041 0.000 . 1 . . . . A 3 DA C1' . 34157 2 26 . 1 1 3 3 DA C2 C 13 152.069 0.000 . 1 . . . . A 3 DA C2 . 34157 2 27 . 1 1 3 3 DA C3' C 13 77.394 0.000 . 1 . . . . A 3 DA C3' . 34157 2 28 . 1 1 3 3 DA C4' C 13 85.141 0.000 . 1 . . . . A 3 DA C4' . 34157 2 29 . 1 1 3 3 DA C8 C 13 138.927 0.000 . 1 . . . . A 3 DA C8 . 34157 2 30 . 1 1 3 3 DA P P 31 -0.881 0.003 . 1 . . . . A 3 DA P . 34157 2 31 . 1 1 4 4 DT H1' H 1 5.724 0.000 . 1 . . . . A 4 DT H1' . 34157 2 32 . 1 1 4 4 DT H3' H 1 5.036 0.003 . 1 . . . . A 4 DT H3' . 34157 2 33 . 1 1 4 4 DT H4' H 1 4.253 0.000 . 1 . . . . A 4 DT H4' . 34157 2 34 . 1 1 4 4 DT H6 H 1 7.415 0.000 . 1 . . . . A 4 DT H6 . 34157 2 35 . 1 1 4 4 DT H71 H 1 1.554 0.000 . 1 . . . . A 4 DT H71 . 34157 2 36 . 1 1 4 4 DT H72 H 1 1.554 0.000 . 1 . . . . A 4 DT H72 . 34157 2 37 . 1 1 4 4 DT H73 H 1 1.554 0.000 . 1 . . . . A 4 DT H73 . 34157 2 38 . 1 1 4 4 DT C1' C 13 83.110 0.000 . 1 . . . . A 4 DT C1' . 34157 2 39 . 1 1 4 4 DT C3' C 13 75.633 0.000 . 1 . . . . A 4 DT C3' . 34157 2 40 . 1 1 4 4 DT C4' C 13 84.942 0.000 . 1 . . . . A 4 DT C4' . 34157 2 41 . 1 1 4 4 DT C6 C 13 136.274 0.000 . 1 . . . . A 4 DT C6 . 34157 2 42 . 1 1 4 4 DT C7 C 13 11.421 0.000 . 1 . . . . A 4 DT C7 . 34157 2 43 . 1 1 4 4 DT P P 31 -1.478 0.000 . 1 . . . . A 4 DT P . 34157 2 44 . 1 1 5 5 DG H1' H 1 5.861 0.000 . 1 . . . . A 5 DG H1' . 34157 2 45 . 1 1 5 5 DG H3' H 1 5.024 0.000 . 1 . . . . A 5 DG H3' . 34157 2 46 . 1 1 5 5 DG H8 H 1 7.989 0.000 . 1 . . . . A 5 DG H8 . 34157 2 47 . 1 1 5 5 DG C1' C 13 82.602 0.000 . 1 . . . . A 5 DG C1' . 34157 2 48 . 1 1 5 5 DG C3' C 13 78.539 0.000 . 1 . . . . A 5 DG C3' . 34157 2 49 . 1 1 5 5 DG C8 C 13 135.741 0.000 . 1 . . . . A 5 DG C8 . 34157 2 50 . 1 1 5 5 DG P P 31 -0.477 0.000 . 1 . . . . A 5 DG P . 34157 2 51 . 1 1 6 6 DT H1' H 1 4.899 0.000 . 1 . . . . A 6 DT H1' . 34157 2 52 . 1 1 6 6 DT H3' H 1 4.564 0.000 . 1 . . . . A 6 DT H3' . 34157 2 53 . 1 1 6 6 DT H4' H 1 2.609 0.000 . 1 . . . . A 6 DT H4' . 34157 2 54 . 1 1 6 6 DT H71 H 1 1.347 0.000 . 1 . . . . A 6 DT H71 . 34157 2 55 . 1 1 6 6 DT H72 H 1 1.347 0.000 . 1 . . . . A 6 DT H72 . 34157 2 56 . 1 1 6 6 DT H73 H 1 1.347 0.000 . 1 . . . . A 6 DT H73 . 34157 2 57 . 1 1 6 6 DT C1' C 13 82.323 0.000 . 1 . . . . A 6 DT C1' . 34157 2 58 . 1 1 6 6 DT C3' C 13 74.192 0.000 . 1 . . . . A 6 DT C3' . 34157 2 59 . 1 1 6 6 DT C4' C 13 82.660 0.000 . 1 . . . . A 6 DT C4' . 34157 2 60 . 1 1 6 6 DT C7 C 13 11.840 0.000 . 1 . . . . A 6 DT C7 . 34157 2 61 . 1 1 6 6 DT P P 31 -1.630 0.000 . 1 . . . . A 6 DT P . 34157 2 62 . 1 1 7 7 DA H1' H 1 5.513 0.000 . 1 . . . . A 7 DA H1' . 34157 2 63 . 1 1 7 7 DA H2 H 1 8.050 0.000 . 1 . . . . A 7 DA H2 . 34157 2 64 . 1 1 7 7 DA H4' H 1 2.836 0.004 . 1 . . . . A 7 DA H4' . 34157 2 65 . 1 1 7 7 DA H8 H 1 8.112 0.000 . 1 . . . . A 7 DA H8 . 34157 2 66 . 1 1 7 7 DA C2 C 13 152.096 0.000 . 1 . . . . A 7 DA C2 . 34157 2 67 . 1 1 7 7 DA C4' C 13 83.112 0.000 . 1 . . . . A 7 DA C4' . 34157 2 68 . 1 1 7 7 DA C8 C 13 139.957 0.000 . 1 . . . . A 7 DA C8 . 34157 2 69 . 1 1 7 7 DA P P 31 -1.640 0.000 . 1 . . . . A 7 DA P . 34157 2 70 . 1 1 8 8 DC H1' H 1 5.305 0.000 . 1 . . . . A 8 DC H1' . 34157 2 71 . 1 1 8 8 DC H3' H 1 4.538 0.000 . 1 . . . . A 8 DC H3' . 34157 2 72 . 1 1 8 8 DC H4' H 1 2.190 0.003 . 1 . . . . A 8 DC H4' . 34157 2 73 . 1 1 8 8 DC H5 H 1 5.272 0.000 . 1 . . . . A 8 DC H5 . 34157 2 74 . 1 1 8 8 DC H6 H 1 6.874 0.000 . 1 . . . . A 8 DC H6 . 34157 2 75 . 1 1 8 8 DC C1' C 13 81.684 0.000 . 1 . . . . A 8 DC C1' . 34157 2 76 . 1 1 8 8 DC C3' C 13 73.021 0.000 . 1 . . . . A 8 DC C3' . 34157 2 77 . 1 1 8 8 DC C4' C 13 80.767 0.000 . 1 . . . . A 8 DC C4' . 34157 2 78 . 1 1 8 8 DC C5 C 13 96.283 0.000 . 1 . . . . A 8 DC C5 . 34157 2 79 . 1 1 8 8 DC C6 C 13 139.920 0.000 . 1 . . . . A 8 DC C6 . 34157 2 80 . 1 1 8 8 DC P P 31 -1.864 0.000 . 1 . . . . A 8 DC P . 34157 2 81 . 1 1 9 9 DA H1' H 1 5.562 0.000 . 1 . . . . A 9 DA H1' . 34157 2 82 . 1 1 9 9 DA H2 H 1 7.732 0.000 . 1 . . . . A 9 DA H2 . 34157 2 83 . 1 1 9 9 DA H3' H 1 4.650 0.000 . 1 . . . . A 9 DA H3' . 34157 2 84 . 1 1 9 9 DA H4' H 1 2.649 0.004 . 1 . . . . A 9 DA H4' . 34157 2 85 . 1 1 9 9 DA H8 H 1 8.289 0.000 . 1 . . . . A 9 DA H8 . 34157 2 86 . 1 1 9 9 DA C1' C 13 80.548 0.000 . 1 . . . . A 9 DA C1' . 34157 2 87 . 1 1 9 9 DA C2 C 13 151.538 0.000 . 1 . . . . A 9 DA C2 . 34157 2 88 . 1 1 9 9 DA C3' C 13 74.217 0.000 . 1 . . . . A 9 DA C3' . 34157 2 89 . 1 1 9 9 DA C4' C 13 82.415 0.000 . 1 . . . . A 9 DA C4' . 34157 2 90 . 1 1 9 9 DA C8 C 13 139.657 0.000 . 1 . . . . A 9 DA C8 . 34157 2 91 . 1 1 9 9 DA P P 31 -1.955 0.000 . 1 . . . . A 9 DA P . 34157 2 92 . 1 1 10 10 DT H1' H 1 5.680 0.000 . 1 . . . . A 10 DT H1' . 34157 2 93 . 1 1 10 10 DT H3' H 1 4.765 0.000 . 1 . . . . A 10 DT H3' . 34157 2 94 . 1 1 10 10 DT H4' H 1 3.898 0.000 . 1 . . . . A 10 DT H4' . 34157 2 95 . 1 1 10 10 DT H6 H 1 6.961 0.000 . 1 . . . . A 10 DT H6 . 34157 2 96 . 1 1 10 10 DT H71 H 1 1.436 0.000 . 1 . . . . A 10 DT H71 . 34157 2 97 . 1 1 10 10 DT H72 H 1 1.436 0.000 . 1 . . . . A 10 DT H72 . 34157 2 98 . 1 1 10 10 DT H73 H 1 1.436 0.000 . 1 . . . . A 10 DT H73 . 34157 2 99 . 1 1 10 10 DT C1' C 13 81.437 0.000 . 1 . . . . A 10 DT C1' . 34157 2 100 . 1 1 10 10 DT C3' C 13 73.711 0.000 . 1 . . . . A 10 DT C3' . 34157 2 101 . 1 1 10 10 DT C4' C 13 81.743 0.000 . 1 . . . . A 10 DT C4' . 34157 2 102 . 1 1 10 10 DT C6 C 13 135.869 0.000 . 1 . . . . A 10 DT C6 . 34157 2 103 . 1 1 10 10 DT C7 C 13 11.357 0.000 . 1 . . . . A 10 DT C7 . 34157 2 104 . 1 1 10 10 DT P P 31 -1.853 0.000 . 1 . . . . A 10 DT P . 34157 2 105 . 1 1 11 11 DC H1' H 1 5.732 0.000 . 1 . . . . A 11 DC H1' . 34157 2 106 . 1 1 11 11 DC H3' H 1 4.812 0.000 . 1 . . . . A 11 DC H3' . 34157 2 107 . 1 1 11 11 DC H4' H 1 4.106 0.001 . 1 . . . . A 11 DC H4' . 34157 2 108 . 1 1 11 11 DC H5 H 1 5.605 0.000 . 1 . . . . A 11 DC H5 . 34157 2 109 . 1 1 11 11 DC H6 H 1 7.403 0.000 . 1 . . . . A 11 DC H6 . 34157 2 110 . 1 1 11 11 DC C1' C 13 83.564 0.000 . 1 . . . . A 11 DC C1' . 34157 2 111 . 1 1 11 11 DC C3' C 13 73.968 0.000 . 1 . . . . A 11 DC C3' . 34157 2 112 . 1 1 11 11 DC C4' C 13 82.792 0.000 . 1 . . . . A 11 DC C4' . 34157 2 113 . 1 1 11 11 DC C5 C 13 96.016 0.000 . 1 . . . . A 11 DC C5 . 34157 2 114 . 1 1 11 11 DC C6 C 13 141.068 0.000 . 1 . . . . A 11 DC C6 . 34157 2 115 . 1 1 11 11 DC P P 31 -0.968 0.000 . 1 . . . . A 11 DC P . 34157 2 116 . 1 1 12 12 DG H1' H 1 6.140 0.000 . 1 . . . . A 12 DG H1' . 34157 2 117 . 1 1 12 12 DG H3' H 1 4.671 0.000 . 1 . . . . A 12 DG H3' . 34157 2 118 . 1 1 12 12 DG H4' H 1 4.175 0.003 . 1 . . . . A 12 DG H4' . 34157 2 119 . 1 1 12 12 DG H8 H 1 7.925 0.000 . 1 . . . . A 12 DG H8 . 34157 2 120 . 1 1 12 12 DG C1' C 13 82.070 0.000 . 1 . . . . A 12 DG C1' . 34157 2 121 . 1 1 12 12 DG C3' C 13 70.822 0.000 . 1 . . . . A 12 DG C3' . 34157 2 122 . 1 1 12 12 DG C4' C 13 85.325 0.000 . 1 . . . . A 12 DG C4' . 34157 2 123 . 1 1 12 12 DG C8 C 13 136.612 0.000 . 1 . . . . A 12 DG C8 . 34157 2 124 . 1 1 12 12 DG P P 31 -0.961 0.000 . 1 . . . . A 12 DG P . 34157 2 125 . 2 1 1 1 DCZ H1' H 1 5.740 0.000 . 1 . . . . B 13 DCZ H1' . 34157 2 126 . 2 1 1 1 DCZ H3' H 1 4.715 0.001 . 1 . . . . B 13 DCZ H3' . 34157 2 127 . 2 1 1 1 DCZ H4' H 1 4.067 0.000 . 1 . . . . B 13 DCZ H4' . 34157 2 128 . 2 1 1 1 DCZ H5 H 1 5.852 0.000 . 1 . . . . B 13 DCZ H5 . 34157 2 129 . 2 1 1 1 DCZ H6 H 1 7.637 0.000 . 1 . . . . B 13 DCZ H6 . 34157 2 130 . 2 1 1 1 DCZ C1' C 13 85.304 0.000 . 1 . . . . B 13 DCZ C1' . 34157 2 131 . 2 1 1 1 DCZ C3' C 13 75.078 0.000 . 1 . . . . B 13 DCZ C3' . 34157 2 132 . 2 1 1 1 DCZ C4' C 13 85.479 0.000 . 1 . . . . B 13 DCZ C4' . 34157 2 133 . 2 1 1 1 DCZ C5 C 13 96.925 0.000 . 1 . . . . B 13 DCZ C5 . 34157 2 134 . 2 1 1 1 DCZ C6 C 13 140.475 0.000 . 1 . . . . B 13 DCZ C6 . 34157 2 135 . 2 1 2 2 DG H3' H 1 5.044 0.002 . 1 . . . . B 14 DG H3' . 34157 2 136 . 2 1 2 2 DG H4' H 1 4.363 0.000 . 1 . . . . B 14 DG H4' . 34157 2 137 . 2 1 2 2 DG H8 H 1 7.995 0.000 . 1 . . . . B 14 DG H8 . 34157 2 138 . 2 1 2 2 DG C3' C 13 77.237 0.000 . 1 . . . . B 14 DG C3' . 34157 2 139 . 2 1 2 2 DG C4' C 13 84.706 0.000 . 1 . . . . B 14 DG C4' . 34157 2 140 . 2 1 2 2 DG C8 C 13 136.169 0.000 . 1 . . . . B 14 DG C8 . 34157 2 141 . 2 1 2 2 DG P P 31 -1.107 0.000 . 1 . . . . B 14 DG P . 34157 2 142 . 2 1 3 3 DA H1' H 1 6.319 0.000 . 1 . . . . B 15 DA H1' . 34157 2 143 . 2 1 3 3 DA H2 H 1 7.885 0.000 . 1 . . . . B 15 DA H2 . 34157 2 144 . 2 1 3 3 DA H3' H 1 5.100 0.002 . 1 . . . . B 15 DA H3' . 34157 2 145 . 2 1 3 3 DA H4' H 1 4.500 0.004 . 1 . . . . B 15 DA H4' . 34157 2 146 . 2 1 3 3 DA H8 H 1 8.314 0.000 . 1 . . . . B 15 DA H8 . 34157 2 147 . 2 1 3 3 DA C1' C 13 82.254 0.000 . 1 . . . . B 15 DA C1' . 34157 2 148 . 2 1 3 3 DA C2 C 13 152.412 0.000 . 1 . . . . B 15 DA C2 . 34157 2 149 . 2 1 3 3 DA C3' C 13 77.116 0.000 . 1 . . . . B 15 DA C3' . 34157 2 150 . 2 1 3 3 DA C4' C 13 84.883 0.000 . 1 . . . . B 15 DA C4' . 34157 2 151 . 2 1 3 3 DA C8 C 13 138.691 0.000 . 1 . . . . B 15 DA C8 . 34157 2 152 . 2 1 3 3 DA P P 31 -1.179 0.002 . 1 . . . . B 15 DA P . 34157 2 153 . 2 1 4 4 DT H1' H 1 5.610 0.000 . 1 . . . . B 16 DT H1' . 34157 2 154 . 2 1 4 4 DT H3' H 1 4.920 0.003 . 1 . . . . B 16 DT H3' . 34157 2 155 . 2 1 4 4 DT H4' H 1 4.130 0.000 . 1 . . . . B 16 DT H4' . 34157 2 156 . 2 1 4 4 DT H6 H 1 7.269 0.000 . 1 . . . . B 16 DT H6 . 34157 2 157 . 2 1 4 4 DT H71 H 1 1.519 0.000 . 1 . . . . B 16 DT H71 . 34157 2 158 . 2 1 4 4 DT H72 H 1 1.519 0.000 . 1 . . . . B 16 DT H72 . 34157 2 159 . 2 1 4 4 DT H73 H 1 1.519 0.000 . 1 . . . . B 16 DT H73 . 34157 2 160 . 2 1 4 4 DT C1' C 13 82.438 0.000 . 1 . . . . B 16 DT C1' . 34157 2 161 . 2 1 4 4 DT C3' C 13 73.201 0.000 . 1 . . . . B 16 DT C3' . 34157 2 162 . 2 1 4 4 DT C4' C 13 82.232 0.000 . 1 . . . . B 16 DT C4' . 34157 2 163 . 2 1 4 4 DT C6 C 13 136.176 0.000 . 1 . . . . B 16 DT C6 . 34157 2 164 . 2 1 4 4 DT C7 C 13 11.468 0.000 . 1 . . . . B 16 DT C7 . 34157 2 165 . 2 1 4 4 DT P P 31 -1.348 0.000 . 1 . . . . B 16 DT P . 34157 2 166 . 2 1 5 5 DG H1' H 1 5.782 0.000 . 1 . . . . B 17 DG H1' . 34157 2 167 . 2 1 5 5 DG H3' H 1 4.993 0.003 . 1 . . . . B 17 DG H3' . 34157 2 168 . 2 1 5 5 DG H4' H 1 4.259 0.000 . 1 . . . . B 17 DG H4' . 34157 2 169 . 2 1 5 5 DG H8 H 1 8.002 0.000 . 1 . . . . B 17 DG H8 . 34157 2 170 . 2 1 5 5 DG C1' C 13 82.641 0.000 . 1 . . . . B 17 DG C1' . 34157 2 171 . 2 1 5 5 DG C3' C 13 78.270 0.000 . 1 . . . . B 17 DG C3' . 34157 2 172 . 2 1 5 5 DG C4' C 13 82.895 0.000 . 1 . . . . B 17 DG C4' . 34157 2 173 . 2 1 5 5 DG C8 C 13 137.084 0.000 . 1 . . . . B 17 DG C8 . 34157 2 174 . 2 1 5 5 DG P P 31 -0.482 0.000 . 1 . . . . B 17 DG P . 34157 2 175 . 2 1 6 6 DT H1' H 1 5.192 0.000 . 1 . . . . B 18 DT H1' . 34157 2 176 . 2 1 6 6 DT H3' H 1 4.622 0.000 . 1 . . . . B 18 DT H3' . 34157 2 177 . 2 1 6 6 DT H4' H 1 2.054 0.000 . 1 . . . . B 18 DT H4' . 34157 2 178 . 2 1 6 6 DT H6 H 1 6.974 0.000 . 1 . . . . B 18 DT H6 . 34157 2 179 . 2 1 6 6 DT H71 H 1 1.442 0.000 . 1 . . . . B 18 DT H71 . 34157 2 180 . 2 1 6 6 DT H72 H 1 1.442 0.000 . 1 . . . . B 18 DT H72 . 34157 2 181 . 2 1 6 6 DT H73 H 1 1.442 0.000 . 1 . . . . B 18 DT H73 . 34157 2 182 . 2 1 6 6 DT C1' C 13 81.983 0.000 . 1 . . . . B 18 DT C1' . 34157 2 183 . 2 1 6 6 DT C3' C 13 74.011 0.000 . 1 . . . . B 18 DT C3' . 34157 2 184 . 2 1 6 6 DT C4' C 13 81.474 0.000 . 1 . . . . B 18 DT C4' . 34157 2 185 . 2 1 6 6 DT C6 C 13 136.401 0.000 . 1 . . . . B 18 DT C6 . 34157 2 186 . 2 1 6 6 DT C7 C 13 12.216 0.000 . 1 . . . . B 18 DT C7 . 34157 2 187 . 2 1 6 6 DT P P 31 -1.547 0.000 . 1 . . . . B 18 DT P . 34157 2 188 . 2 1 7 7 DA H1' H 1 5.505 0.000 . 1 . . . . B 19 DA H1' . 34157 2 189 . 2 1 7 7 DA H2 H 1 8.026 0.000 . 1 . . . . B 19 DA H2 . 34157 2 190 . 2 1 7 7 DA H4' H 1 2.585 0.000 . 1 . . . . B 19 DA H4' . 34157 2 191 . 2 1 7 7 DA H8 H 1 8.137 0.000 . 1 . . . . B 19 DA H8 . 34157 2 192 . 2 1 7 7 DA C1' C 13 81.060 0.000 . 1 . . . . B 19 DA C1' . 34157 2 193 . 2 1 7 7 DA C2 C 13 152.540 0.000 . 1 . . . . B 19 DA C2 . 34157 2 194 . 2 1 7 7 DA C4' C 13 82.300 0.000 . 1 . . . . B 19 DA C4' . 34157 2 195 . 2 1 7 7 DA C8 C 13 139.800 0.000 . 1 . . . . B 19 DA C8 . 34157 2 196 . 2 1 7 7 DA P P 31 -1.636 0.000 . 1 . . . . B 19 DA P . 34157 2 197 . 2 1 8 8 DC H1' H 1 5.334 0.000 . 1 . . . . B 20 DC H1' . 34157 2 198 . 2 1 8 8 DC H3' H 1 4.549 0.000 . 1 . . . . B 20 DC H3' . 34157 2 199 . 2 1 8 8 DC H4' H 1 2.330 0.004 . 1 . . . . B 20 DC H4' . 34157 2 200 . 2 1 8 8 DC H5 H 1 5.311 0.000 . 1 . . . . B 20 DC H5 . 34157 2 201 . 2 1 8 8 DC H6 H 1 6.913 0.000 . 1 . . . . B 20 DC H6 . 34157 2 202 . 2 1 8 8 DC C1' C 13 81.616 0.000 . 1 . . . . B 20 DC C1' . 34157 2 203 . 2 1 8 8 DC C3' C 13 72.993 0.000 . 1 . . . . B 20 DC C3' . 34157 2 204 . 2 1 8 8 DC C4' C 13 80.960 0.000 . 1 . . . . B 20 DC C4' . 34157 2 205 . 2 1 8 8 DC C5 C 13 96.349 0.000 . 1 . . . . B 20 DC C5 . 34157 2 206 . 2 1 8 8 DC C6 C 13 139.845 0.000 . 1 . . . . B 20 DC C6 . 34157 2 207 . 2 1 8 8 DC P P 31 -1.985 0.000 . 1 . . . . B 20 DC P . 34157 2 208 . 2 1 9 9 DA H1' H 1 5.472 0.000 . 1 . . . . B 21 DA H1' . 34157 2 209 . 2 1 9 9 DA H2 H 1 7.708 0.000 . 1 . . . . B 21 DA H2 . 34157 2 210 . 2 1 9 9 DA H3' H 1 4.640 0.000 . 1 . . . . B 21 DA H3' . 34157 2 211 . 2 1 9 9 DA H4' H 1 2.885 0.001 . 1 . . . . B 21 DA H4' . 34157 2 212 . 2 1 9 9 DA H8 H 1 8.299 0.000 . 1 . . . . B 21 DA H8 . 34157 2 213 . 2 1 9 9 DA C1' C 13 80.669 0.000 . 1 . . . . B 21 DA C1' . 34157 2 214 . 2 1 9 9 DA C2 C 13 150.938 0.000 . 1 . . . . B 21 DA C2 . 34157 2 215 . 2 1 9 9 DA C3' C 13 74.573 0.000 . 1 . . . . B 21 DA C3' . 34157 2 216 . 2 1 9 9 DA C4' C 13 82.586 0.000 . 1 . . . . B 21 DA C4' . 34157 2 217 . 2 1 9 9 DA C8 C 13 139.492 0.000 . 1 . . . . B 21 DA C8 . 34157 2 218 . 2 1 9 9 DA P P 31 -1.963 0.000 . 1 . . . . B 21 DA P . 34157 2 219 . 2 1 10 10 DT H1' H 1 5.718 0.000 . 1 . . . . B 22 DT H1' . 34157 2 220 . 2 1 10 10 DT H3' H 1 4.757 0.001 . 1 . . . . B 22 DT H3' . 34157 2 221 . 2 1 10 10 DT H4' H 1 3.738 0.004 . 1 . . . . B 22 DT H4' . 34157 2 222 . 2 1 10 10 DT H71 H 1 1.357 0.000 . 1 . . . . B 22 DT H71 . 34157 2 223 . 2 1 10 10 DT H72 H 1 1.357 0.000 . 1 . . . . B 22 DT H72 . 34157 2 224 . 2 1 10 10 DT H73 H 1 1.357 0.000 . 1 . . . . B 22 DT H73 . 34157 2 225 . 2 1 10 10 DT C1' C 13 81.476 0.000 . 1 . . . . B 22 DT C1' . 34157 2 226 . 2 1 10 10 DT C3' C 13 73.110 0.000 . 1 . . . . B 22 DT C3' . 34157 2 227 . 2 1 10 10 DT C4' C 13 82.069 0.000 . 1 . . . . B 22 DT C4' . 34157 2 228 . 2 1 10 10 DT C7 C 13 11.323 0.000 . 1 . . . . B 22 DT C7 . 34157 2 229 . 2 1 10 10 DT P P 31 -2.085 0.000 . 1 . . . . B 22 DT P . 34157 2 230 . 2 1 11 11 DC H1' H 1 5.484 0.000 . 1 . . . . B 23 DC H1' . 34157 2 231 . 2 1 11 11 DC H3' H 1 4.788 0.000 . 1 . . . . B 23 DC H3' . 34157 2 232 . 2 1 11 11 DC H4' H 1 4.114 0.000 . 1 . . . . B 23 DC H4' . 34157 2 233 . 2 1 11 11 DC H5 H 1 5.638 0.000 . 1 . . . . B 23 DC H5 . 34157 2 234 . 2 1 11 11 DC H6 H 1 7.459 0.000 . 1 . . . . B 23 DC H6 . 34157 2 235 . 2 1 11 11 DC C1' C 13 84.106 0.000 . 1 . . . . B 23 DC C1' . 34157 2 236 . 2 1 11 11 DC C3' C 13 75.137 0.000 . 1 . . . . B 23 DC C3' . 34157 2 237 . 2 1 11 11 DC C4' C 13 83.447 0.000 . 1 . . . . B 23 DC C4' . 34157 2 238 . 2 1 11 11 DC C5 C 13 96.172 0.000 . 1 . . . . B 23 DC C5 . 34157 2 239 . 2 1 11 11 DC C6 C 13 141.165 0.000 . 1 . . . . B 23 DC C6 . 34157 2 240 . 2 1 11 11 DC P P 31 -1.189 0.000 . 1 . . . . B 23 DC P . 34157 2 241 . 2 1 12 12 DG H1' H 1 6.165 0.000 . 1 . . . . B 24 DG H1' . 34157 2 242 . 2 1 12 12 DG H3' H 1 4.661 0.000 . 1 . . . . B 24 DG H3' . 34157 2 243 . 2 1 12 12 DG H4' H 1 4.162 0.000 . 1 . . . . B 24 DG H4' . 34157 2 244 . 2 1 12 12 DG H8 H 1 7.940 0.000 . 1 . . . . B 24 DG H8 . 34157 2 245 . 2 1 12 12 DG C1' C 13 82.249 0.000 . 1 . . . . B 24 DG C1' . 34157 2 246 . 2 1 12 12 DG C3' C 13 70.823 0.000 . 1 . . . . B 24 DG C3' . 34157 2 247 . 2 1 12 12 DG C4' C 13 85.332 0.000 . 1 . . . . B 24 DG C4' . 34157 2 248 . 2 1 12 12 DG C8 C 13 136.477 0.000 . 1 . . . . B 24 DG C8 . 34157 2 249 . 2 1 12 12 DG P P 31 -0.519 0.000 . 1 . . . . B 24 DG P . 34157 2 250 . 3 2 1 1 9T5 H83 H 1 8.974 0.000 . 1 . . . . A 101 9T5 H83 . 34157 2 251 . 3 2 1 1 9T5 H881 H 1 2.773 0.000 . 1 . . . . A 101 9T5 H881 . 34157 2 252 . 3 2 1 1 9T5 C83 C 13 152.473 0.000 . 1 . . . . A 101 9T5 C83 . 34157 2 253 . 3 2 1 1 9T5 CM8 C 13 12.444 0.000 . 1 . . . . A 101 9T5 CM8 . 34157 2 254 . 4 3 1 1 PYB HB1 H 1 5.995 0.000 . 1 . . . . A 102 PYB HB1 . 34157 2 255 . 4 3 1 1 PYB HB H 1 7.634 0.000 . 1 . . . . A 102 PYB HB . 34157 2 256 . 4 3 1 1 PYB HD1 H 1 3.919 0.000 . 1 . . . . A 102 PYB HD1 . 34157 2 257 . 4 3 1 1 PYB CB1 C 13 104.324 0.000 . 1 . . . . A 102 PYB CB1 . 34157 2 258 . 4 3 1 1 PYB CB C 13 121.067 0.000 . 1 . . . . A 102 PYB CB . 34157 2 259 . 4 3 1 1 PYB CD C 13 37.643 0.000 . 1 . . . . A 102 PYB CD . 34157 2 260 . 5 3 1 1 PYB HB1 H 1 6.242 0.000 . 1 . . . . A 103 PYB HB1 . 34157 2 261 . 5 3 1 1 PYB HB H 1 7.607 0.000 . 1 . . . . A 103 PYB HB . 34157 2 262 . 5 3 1 1 PYB CB1 C 13 102.787 0.000 . 1 . . . . A 103 PYB CB1 . 34157 2 263 . 5 3 1 1 PYB CB C 13 121.802 0.000 . 1 . . . . A 103 PYB CB . 34157 2 264 . 6 3 1 1 PYB HB1 H 1 6.434 0.000 . 1 . . . . A 104 PYB HB1 . 34157 2 265 . 6 3 1 1 PYB HB H 1 7.086 0.000 . 1 . . . . A 104 PYB HB . 34157 2 266 . 6 3 1 1 PYB HD1 H 1 3.540 0.000 . 1 . . . . A 104 PYB HD1 . 34157 2 267 . 6 3 1 1 PYB CB1 C 13 105.328 0.000 . 1 . . . . A 104 PYB CB1 . 34157 2 268 . 6 3 1 1 PYB CB C 13 119.101 0.000 . 1 . . . . A 104 PYB CB . 34157 2 269 . 6 3 1 1 PYB CD C 13 36.172 0.000 . 1 . . . . A 104 PYB CD . 34157 2 270 . 7 4 1 1 ABU HB1 H 1 1.556 0.000 . 1 . . . . A 105 ABU HB1 . 34157 2 271 . 7 4 1 1 ABU HB2 H 1 2.271 0.000 . 1 . . . . A 105 ABU HB2 . 34157 2 272 . 7 4 1 1 ABU CB C 13 24.964 0.017 . 1 . . . . A 105 ABU CB . 34157 2 273 . 8 5 1 1 IMT HB H 1 7.464 0.000 . 1 . . . . A 106 IMT HB . 34157 2 274 . 8 5 1 1 IMT HD1 H 1 3.948 0.000 . 1 . . . . A 106 IMT HD1 . 34157 2 275 . 8 5 1 1 IMT CB C 13 114.128 0.000 . 1 . . . . A 106 IMT CB . 34157 2 276 . 8 5 1 1 IMT CD C 13 36.416 0.000 . 1 . . . . A 106 IMT CD . 34157 2 277 . 9 3 1 1 PYB HB1 H 1 6.172 0.000 . 1 . . . . A 107 PYB HB1 . 34157 2 278 . 9 3 1 1 PYB HB H 1 7.626 0.000 . 1 . . . . A 107 PYB HB . 34157 2 279 . 9 3 1 1 PYB HD1 H 1 3.875 0.000 . 1 . . . . A 107 PYB HD1 . 34157 2 280 . 9 3 1 1 PYB CB1 C 13 104.420 0.000 . 1 . . . . A 107 PYB CB1 . 34157 2 281 . 9 3 1 1 PYB CB C 13 122.128 0.000 . 1 . . . . A 107 PYB CB . 34157 2 282 . 9 3 1 1 PYB CD C 13 37.827 0.000 . 1 . . . . A 107 PYB CD . 34157 2 283 . 10 3 1 1 PYB HB1 H 1 6.366 0.000 . 1 . . . . A 108 PYB HB1 . 34157 2 284 . 10 3 1 1 PYB HB H 1 7.526 0.000 . 1 . . . . A 108 PYB HB . 34157 2 285 . 10 3 1 1 PYB HD1 H 1 3.779 0.000 . 1 . . . . A 108 PYB HD1 . 34157 2 286 . 10 3 1 1 PYB CB1 C 13 102.733 0.000 . 1 . . . . A 108 PYB CB1 . 34157 2 287 . 10 3 1 1 PYB CB C 13 121.938 0.000 . 1 . . . . A 108 PYB CB . 34157 2 288 . 10 3 1 1 PYB CD C 13 37.248 0.000 . 1 . . . . A 108 PYB CD . 34157 2 289 . 11 3 1 1 PYB HB1 H 1 6.309 0.000 . 1 . . . . A 109 PYB HB1 . 34157 2 290 . 11 3 1 1 PYB HB H 1 7.102 0.000 . 1 . . . . A 109 PYB HB . 34157 2 291 . 11 3 1 1 PYB HD1 H 1 3.545 0.000 . 1 . . . . A 109 PYB HD1 . 34157 2 292 . 11 3 1 1 PYB CB1 C 13 106.432 0.000 . 1 . . . . A 109 PYB CB1 . 34157 2 293 . 11 3 1 1 PYB CB C 13 120.230 0.000 . 1 . . . . A 109 PYB CB . 34157 2 294 . 11 3 1 1 PYB CD C 13 36.291 0.000 . 1 . . . . A 109 PYB CD . 34157 2 295 . 12 6 1 1 9T8 H031 H 1 3.141 0.000 . 1 . . . . A 110 9T8 H031 . 34157 2 296 . 12 6 1 1 9T8 H032 H 1 3.171 0.000 . 1 . . . . A 110 9T8 H032 . 34157 2 297 . 12 6 1 1 9T8 H041 H 1 1.942 0.000 . 1 . . . . A 110 9T8 H041 . 34157 2 298 . 12 6 1 1 9T8 H042 H 1 2.144 0.000 . 1 . . . . A 110 9T8 H042 . 34157 2 299 . 12 6 1 1 9T8 C03 C 13 55.376 0.009 . 1 . . . . A 110 9T8 C03 . 34157 2 300 . 12 6 1 1 9T8 C04 C 13 24.155 0.000 . 1 . . . . A 110 9T8 C04 . 34157 2 stop_ save_