data_17154 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17154 _Entry.Title ; Thiostrepton (oxidized 9:CA-CB) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-27 _Entry.Accession_date 2010-08-27 _Entry.Last_release_date 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Thiostrepton derivative (oxidized at residue 9:CA-CB, in 5:1 chloroform-d ethanol-d5)' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hendrik Jonker . R.A. . 17154 2 Sascha Baumann . . . 17154 3 Antje Wolf . . . 17154 4 Sebastian Schoof . . . 17154 5 Fabian Hiller . . . 17154 6 Kathrin Schulte . W. . 17154 7 Karl Kirschner . N. . 17154 8 Harald Schwalbe . . . 17154 9 Hans-Dieter Arndt . . . 17154 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17154 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Natural antibiotic' . 17154 Thiopeptide . 17154 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17154 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 68 17154 '15N chemical shifts' 9 17154 '1H chemical shifts' 74 17154 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-07-24 . original BMRB . 17154 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17153 Thiostrepton 17154 BMRB 17155 'Thiostrepton (epimer 9:CA)' 17154 BMRB 17156 'Thiostrepton (reduced 14:N-CA)' 17154 PDB 1E9W . 17154 PDB 2JQ7 . 17154 PDB 2L2X 'BMRB Entry Tracking System' 17154 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17154 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/anie.201003582 _Citation.PubMed_ID 21365717 _Citation.Full_citation . _Citation.Title ; NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed.' _Citation.Journal_name_full . _Citation.Journal_volume 50 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3308 _Citation.Page_last 3312 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hendrik Jonker . R.A. . 17154 1 2 Sascha Baumann . . . 17154 1 3 Antje Wolf . . . 17154 1 4 Sebastian Schoof . . . 17154 1 5 Fabian Hiller . . . 17154 1 6 Kathrin Schulte . W. . 17154 1 7 Karl Kirschner . N. . 17154 1 8 Harald Schwalbe . . . 17154 1 9 Hans-Dieter Arndt . . . 17154 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17154 _Assembly.ID 1 _Assembly.Name Thiostrepton(oxi,9) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 thiostrepton 1 $thiostrepton_(oxi-9) A . yes native no no . . . 17154 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 ester SING . 1 thiostrepton 1 THR 13 13 OG1 . 1 thiostrepton 1 QUA 1 1 C11 . . 12 THR OG1 . . 0 QUA C11 17154 1 2 amine SING . 1 thiostrepton 1 QUA 1 1 C7 . 1 thiostrepton 1 ILE 2 2 N . . 0 QUA C7 . . 1 ILE N 17154 1 3 peptide SING . 1 thiostrepton 1 ILE 2 2 C . 1 thiostrepton 1 ALA 3 3 N . . 1 ILE C . . 2 ALA N 17154 1 4 peptide SING . 1 thiostrepton 1 ALA 3 3 C . 1 thiostrepton 1 DHA 4 4 N . . 2 ALA C . . 3 DHA N 17154 1 5 peptide SING . 1 thiostrepton 1 DHA 4 4 C . 1 thiostrepton 1 ALA 5 5 N . . 3 DHA C . . 4 ALA N 17154 1 6 peptide SING . 1 thiostrepton 1 ALA 5 5 C . 1 thiostrepton 1 SER 6 6 N . . 4 ALA C . . 5 SER N 17154 1 7 C-S SING . 1 thiostrepton 1 SER 6 6 C . 1 thiostrepton 1 BB9 7 7 SG . . 5 SER C . . 6 BB9 SG 17154 1 8 C-N DOUB . 1 thiostrepton 1 SER 6 6 C . 1 thiostrepton 1 BB9 7 7 N . . 5 SER C . . 6 BB9 N 17154 1 9 C-C SING . 1 thiostrepton 1 SER 6 6 CA . 1 thiostrepton 1 BB9 14 14 C . . 5 SER CA . . 13 BB9 C 17154 1 10 C-C SING . 1 thiostrepton 1 SER 6 6 CB . 1 thiostrepton 1 MH6 15 15 CB . . 5 SER CB . . 14 MH6 CB 17154 1 11 peptide SING . 1 thiostrepton 1 BB9 7 7 C . 1 thiostrepton 1 THR 8 8 N . . 6 BB9 C . . 7 THR N 17154 1 12 peptide SING . 1 thiostrepton 1 THR 8 8 C . 1 thiostrepton 1 DBU 9 9 N . . 7 THR C . . 8 DBU N 17154 1 13 C-S SING . 1 thiostrepton 1 DBU 9 9 C . 1 thiostrepton 1 BB9 10 10 SG . . 8 DBU C . . 9 BB9 SG 17154 1 14 C-N DOUB . 1 thiostrepton 1 DBU 9 9 C . 1 thiostrepton 1 BB9 10 10 N . . 8 DBU C . . 9 BB9 N 17154 1 15 peptide SING . 1 thiostrepton 1 BB9 10 10 C . 1 thiostrepton 1 TS9 11 11 N . . 9 BB9 C . . 10 TS9 N 17154 1 16 C-S SING . 1 thiostrepton 1 TS9 11 11 C . 1 thiostrepton 1 BB9 12 12 SG . . 10 TS9 C . . 11 BB9 SG 17154 1 17 C-N DOUB . 1 thiostrepton 1 TS9 11 11 C . 1 thiostrepton 1 BB9 12 12 SG . . 10 TS9 C . . 11 BB9 N 17154 1 18 peptide SING . 1 thiostrepton 1 BB9 12 12 C . 1 thiostrepton 1 THR 13 13 N . . 11 BB9 C . . 12 THR N 17154 1 19 C-S SING . 1 thiostrepton 1 THR 13 13 C . 1 thiostrepton 1 BB9 14 14 SG . . 12 THR C . . 13 BB9 SG 17154 1 20 C-N DOUB . 1 thiostrepton 1 THR 13 13 C . 1 thiostrepton 1 BB9 14 14 N . . 12 THR C . . 13 BB9 N 17154 1 21 C-N SING . 1 thiostrepton 1 BB9 14 14 C . 1 thiostrepton 1 MH6 15 15 N . . 13 BB9 C . . 14 MH6 N 17154 1 22 C-S SING . 1 thiostrepton 1 MH6 15 15 C . 1 thiostrepton 1 BB9 16 16 SG . . 14 MH6 C . . 15 BB9 SG 17154 1 23 C-N DOUB . 1 thiostrepton 1 MH6 15 15 C . 1 thiostrepton 1 BB9 16 16 N . . 14 MH6 C . . 15 BB9 N 17154 1 24 peptide SING . 1 thiostrepton 1 BB9 16 16 C . 1 thiostrepton 1 DHA 17 17 N . . 15 BB9 C . . 16 DHA N 17154 1 25 peptide SING . 1 thiostrepton 1 DHA 17 17 C . 1 thiostrepton 1 NH2 18 18 N . . 16 DHA C . . 17 NH2 N 17154 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_thiostrepton_(oxi-9) _Entity.Sf_category entity _Entity.Sf_framecode thiostrepton_(oxi-9) _Entity.Entry_ID 17154 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name thiostrepton_(oxi-9) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XIAXASXTXXXXTXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 0,(QUA) 1,I 2,A 3,(DHA) 4,A 5,S 6,(BB9) 7,T 8,(DBU) 9,(BB9) 10,(TS9) 11,(BB9) 12,T 13,(BB9) 14,(MH6) 15,(BB9) 16,(DHA) 17,(NH2) ; _Entity.Polymer_author_seq_details 'the polymer contains two macrocycles' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation ; shortened tail (-residue 17, DHA) oxidized form of residue 9 CA-CB (DCY to BB9) ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 QUA . 17154 1 2 1 ILE . 17154 1 3 2 ALA . 17154 1 4 3 DHA . 17154 1 5 4 ALA . 17154 1 6 5 SER . 17154 1 7 6 BB9 . 17154 1 8 7 THR . 17154 1 9 8 DBU . 17154 1 10 9 BB9 . 17154 1 11 10 TS9 . 17154 1 12 11 BB9 . 17154 1 13 12 THR . 17154 1 14 13 BB9 . 17154 1 15 14 MH6 . 17154 1 16 15 BB9 . 17154 1 17 16 DHA . 17154 1 18 17 NH2 . 17154 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 . QUA 1 1 17154 1 . ILE 2 2 17154 1 . ALA 3 3 17154 1 . DHA 4 4 17154 1 . ALA 5 5 17154 1 . SER 6 6 17154 1 . BB9 7 7 17154 1 . THR 8 8 17154 1 . DBU 9 9 17154 1 . BB9 10 10 17154 1 . TS9 11 11 17154 1 . BB9 12 12 17154 1 . THR 13 13 17154 1 . BB9 14 14 17154 1 . MH6 15 15 17154 1 . BB9 16 16 17154 1 . DHA 17 17 17154 1 . NH2 18 18 17154 1 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 17154 _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 $thiostrepton_(oxi-9) . 146537 organism . 'Streptomyces azureus' 'S. azureus' . . Bacteria . Streptomyces azureus . . . . . . . . . . . . ; oxidized at thc9 C4-C5 shortened tail (-dha17) ; 17154 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 17154 _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 $thiostrepton_(oxi-9) . 'obtained from a vendor' . . . . . . . . . . . . . . . 'semisynthes & purification' 17154 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_QUA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_QUA _Chem_comp.Entry_ID 17154 _Chem_comp.ID QUA _Chem_comp.Provenance PDB _Chem_comp.Name '8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code QUA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code QUA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H13 N O4' _Chem_comp.Formula_weight 235.236 _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 1E9W _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 5 15:25:30 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(c1cc(nc2c1C=CCC2O)C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17154 QUA C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17154 QUA C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 17154 QUA C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O SMILES CACTVS 3.341 17154 QUA FCGZNXGKWUHBKD-WKEGUHRASA-N InChIKey InChI 1.03 17154 QUA InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1 InChI InChI 1.03 17154 QUA O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O SMILES ACDLabs 10.04 17154 QUA 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 '(8S)-8-hydroxy-4-(1-hydroxyethyl)-7,8-dihydroquinoline-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17154 QUA '(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17154 QUA 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 O12 . O12 . . O . . N 0 . . . . no no . . . . 5.986 . 15.455 . 3.268 . 4.897 -0.555 -0.355 1 . 17154 QUA C11 . C11 . . C . . N 0 . . . . no no . . . . 5.489 . 16.562 . 3.304 . 4.411 0.079 -1.300 2 . 17154 QUA C2 . C2 . . C . . N 0 . . . . yes no . . . . 4.026 . 16.812 . 3.116 . 3.002 0.394 -1.468 3 . 17154 QUA N1 . N1 . . N . . N 0 . . . . yes no . . . . 3.556 . 18.058 . 3.277 . 2.690 1.104 -2.574 4 . 17154 QUA C3 . C3 . . C . . N 0 . . . . yes no . . . . 3.231 . 15.694 . 2.762 . 2.077 -0.022 -0.526 5 . 17154 QUA C9 . C9 . . C . . N 0 . . . . yes no . . . . 2.214 . 18.239 . 3.063 . 1.386 1.428 -2.748 6 . 17154 QUA C4 . C4 . . C . . N 0 . . . . yes no . . . . 1.913 . 15.885 . 2.561 . 0.744 0.316 -0.727 7 . 17154 QUA C8 . C8 . . C . . S 0 . . . . no no . . . . 1.776 . 19.658 . 3.083 . 1.024 2.160 -4.017 8 . 17154 QUA C10 . C10 . . C . . N 0 . . . . yes no . . . . 1.347 . 17.197 . 2.689 . 0.379 1.058 -1.851 9 . 17154 QUA O16 . O16 . . O . . N 0 . . . . no no . . . . 1.918 . 20.224 . 1.792 . 0.853 1.213 -5.074 10 . 17154 QUA C7 . C7 . . C . . N 0 . . . . no no . . . . 0.246 . 19.806 . 3.460 . -0.261 2.992 -3.897 11 . 17154 QUA C13 . C13 . . C . . S 0 . . . . no no . . . . 1.008 . 14.660 . 2.217 . -0.254 -0.148 0.286 12 . 17154 QUA O15 . O15 . . O . . N 0 . . . . no no . . . . 1.706 . 13.660 . 1.672 . -0.789 -1.407 -0.133 13 . 17154 QUA C5 . C5 . . C . . N 0 . . . . no no . . . . -0.050 . 17.569 . 2.444 . -1.014 1.436 -2.094 14 . 17154 QUA C14 . C14 . . C . . N 0 . . . . no no . . . . 0.236 . 14.225 . 3.454 . 0.350 -0.321 1.679 15 . 17154 QUA C6 . C6 . . C . . N 0 . . . . no no . . . . -0.559 . 18.707 . 2.781 . -1.309 2.341 -3.037 16 . 17154 QUA O1' . O1' . . O . . N 0 . . . . no yes . . . . . . . . . . 5.178 0.561 -2.316 17 . 17154 QUA HC3 . HC3 . . H . . N 0 . . . . no no . . . . 3.637 . 14.675 . 2.643 . 2.382 -0.594 0.342 18 . 17154 QUA HC8 . HC8 . . H . . N 0 . . . . no no . . . . 2.409 . 20.170 . 3.844 . 1.849 2.818 -4.312 19 . 17154 QUA H16 . H16 . . H . . N 0 . . . . no no . . . . 1.637 . 21.131 . 1.804 . -0.094 1.010 -5.111 20 . 17154 QUA HC71 . HC71 . . H . . N 0 . . . . no no . . . . 0.085 . 19.823 . 4.563 . -0.681 3.172 -4.893 21 . 17154 QUA HC72 . HC72 . . H . . N 0 . . . . no no . . . . -0.148 . 20.821 . 3.223 . -0.032 3.969 -3.453 22 . 17154 QUA H13 . H13 . . H . . N 0 . . . . no no . . . . 0.269 . 14.970 . 1.441 . -1.106 0.546 0.366 23 . 17154 QUA H15 . H15 . . H . . N 0 . . . . no no . . . . 1.155 . 12.914 . 1.462 . -0.054 -1.895 -0.530 24 . 17154 QUA HC5 . HC5 . . H . . N 0 . . . . no no . . . . -0.798 . 16.923 . 1.953 . -1.790 1.000 -1.476 25 . 17154 QUA H141 . H141 . . H . . N 0 . . . . no no . . . . -0.410 . 13.350 . 3.208 . 0.780 0.617 2.043 26 . 17154 QUA H142 . H142 . . H . . N 0 . . . . no no . . . . 0.910 . 14.018 . 4.317 . 1.136 -1.085 1.682 27 . 17154 QUA H143 . H143 . . H . . N 0 . . . . no no . . . . -0.346 . 15.064 . 3.900 . -0.410 -0.656 2.392 28 . 17154 QUA HC6 . HC6 . . H . . N 0 . . . . no no . . . . -1.626 . 18.738 . 2.503 . -2.342 2.645 -3.179 29 . 17154 QUA H1' . H1' . . H . . N 0 . . . . no no . . . . 6.116 . 15.195 . 2.364 . 6.131 0.353 -2.212 30 . 17154 QUA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O12 C11 no N 1 . 17154 QUA 2 . SING C11 C2 no N 2 . 17154 QUA 3 . SING C11 O1' no N 3 . 17154 QUA 4 . DOUB C2 N1 yes N 4 . 17154 QUA 5 . SING C2 C3 yes N 5 . 17154 QUA 6 . SING N1 C9 yes N 6 . 17154 QUA 7 . DOUB C3 C4 yes N 7 . 17154 QUA 8 . SING C3 HC3 no N 8 . 17154 QUA 9 . SING C9 C8 no N 9 . 17154 QUA 10 . DOUB C9 C10 yes N 10 . 17154 QUA 11 . SING C4 C10 yes N 11 . 17154 QUA 12 . SING C4 C13 no N 12 . 17154 QUA 13 . SING C8 O16 no N 13 . 17154 QUA 14 . SING C8 C7 no N 14 . 17154 QUA 15 . SING C8 HC8 no N 15 . 17154 QUA 16 . SING C10 C5 no N 16 . 17154 QUA 17 . SING O16 H16 no N 17 . 17154 QUA 18 . SING C7 C6 no N 18 . 17154 QUA 19 . SING C7 HC71 no N 19 . 17154 QUA 20 . SING C7 HC72 no N 20 . 17154 QUA 21 . SING C13 O15 no N 21 . 17154 QUA 22 . SING C13 C14 no N 22 . 17154 QUA 23 . SING C13 H13 no N 23 . 17154 QUA 24 . SING O15 H15 no N 24 . 17154 QUA 25 . DOUB C5 C6 no N 25 . 17154 QUA 26 . SING C5 HC5 no N 26 . 17154 QUA 27 . SING C14 H141 no N 27 . 17154 QUA 28 . SING C14 H142 no N 28 . 17154 QUA 29 . SING C14 H143 no N 29 . 17154 QUA 30 . SING C6 HC6 no N 30 . 17154 QUA 31 . SING O1' H1' no N 31 . 17154 QUA stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 17154 _Chem_comp.ID DHA _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-11-22 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _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 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _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 1QOW _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 5 15:26:36 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17154 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17154 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 17154 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 17154 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 17154 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 17154 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 17154 DHA 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-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17154 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17154 DHA 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 0 . . . . no no . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 17154 DHA CA . CA . . C . . N 0 . . . . no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 17154 DHA CB . CB . . C . . N 0 . . . . no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 17154 DHA C . C . . C . . N 0 . . . . no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 17154 DHA O . O . . O . . N 0 . . . . no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 17154 DHA OXT . OXT . . O . . N 0 . . . . no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 17154 DHA H . H . . H . . N 0 . . . . no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 17154 DHA H2 . H2 . . H . . N 0 . . . . no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 17154 DHA HB1 . HB1 . . H . . N 0 . . . . no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 17154 DHA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 17154 DHA HXT . HXT . . H . . N 0 . . . . no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 17154 DHA 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 . 17154 DHA 2 . SING N H no N 2 . 17154 DHA 3 . SING N H2 no N 3 . 17154 DHA 4 . DOUB CA CB no N 4 . 17154 DHA 5 . SING CA C no N 5 . 17154 DHA 6 . SING CB HB1 no N 6 . 17154 DHA 7 . SING CB HB2 no N 7 . 17154 DHA 8 . DOUB C O no N 8 . 17154 DHA 9 . SING C OXT no N 9 . 17154 DHA 10 . SING OXT HXT no N 10 . 17154 DHA stop_ save_ save_chem_comp_BB9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BB9 _Chem_comp.Entry_ID 17154 _Chem_comp.ID BB9 _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-amino-3-sulfanylprop-2-enoic acid' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code BB9 _Chem_comp.PDB_code BB9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code BB9 _Chem_comp.Number_atoms_all 12 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- _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 CYS _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 'C3 H5 N O2 S' _Chem_comp.Formula_weight 119.142 _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 2C77 _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 C(=C(C(=O)O)N)S SMILES 'OpenEye OEToolkits' 1.6.1 17154 BB9 C(=C(\C(=O)O)/N)/S SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 17154 BB9 InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- InChI InChI 1.03 17154 BB9 NC(=CS)C(O)=O SMILES CACTVS 3.352 17154 BB9 N\C(=C/S)C(O)=O SMILES_CANONICAL CACTVS 3.352 17154 BB9 O=C(O)/C(N)=C/S SMILES ACDLabs 10.04 17154 BB9 SJJZZRKMMDXVIJ-UPHRSURJSA-N InChIKey InChI 1.03 17154 BB9 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 '(2Z)-2-amino-3-sulfanylprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17154 BB9 '(Z)-2-amino-3-sulfanyl-prop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 17154 BB9 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 . . . . 11.766 . -4.900 . 26.521 . -0.059 1.606 0.000 1 . 17154 BB9 CA CA CA CA . C . . N 0 . . . 1 no no . . . . 12.260 . -5.822 . 27.400 . 0.210 0.221 0.000 2 . 17154 BB9 C C C C . C . . N 0 . . . 1 no no . . . . 11.415 . -6.389 . 28.570 . 1.547 -0.240 0.000 3 . 17154 BB9 O O O O . O . . N 0 . . . 1 no no . . . . 11.725 . -7.408 . 29.179 . 1.779 -1.435 -0.000 4 . 17154 BB9 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.557 . -6.167 . 27.168 . -0.812 -0.667 -0.000 5 . 17154 BB9 SG SG SG SG . S . . N 0 . . . 1 no no . . . . 14.146 . -5.297 . 25.814 . -2.478 -0.093 0.000 6 . 17154 BB9 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.363 . -5.625 . 28.845 . 2.567 0.645 0.000 7 . 17154 BB9 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 11.645 . -4.024 . 26.989 . 0.673 2.242 0.000 8 . 17154 BB9 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 12.407 . -4.787 . 25.762 . -0.976 1.922 -0.004 9 . 17154 BB9 HB HB HB HB . H . . N 0 . . . 1 no no . . . . 14.126 . -6.879 . 27.748 . -0.606 -1.727 -0.000 10 . 17154 BB9 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 9.891 . -5.990 . 29.584 . 3.443 0.236 0.000 11 . 17154 BB9 HG HG HG HG . H . . N 0 . . . 1 no no . . . . 14.295 . -4.046 . 26.134 . -3.161 -1.326 -0.000 12 . 17154 BB9 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 . 17154 BB9 2 . SING CA C no N 2 . 17154 BB9 3 . DOUB CA CB no N 3 . 17154 BB9 4 . DOUB C O no N 4 . 17154 BB9 5 . SING C OXT no Z 5 . 17154 BB9 6 . SING CB SG no N 6 . 17154 BB9 7 . SING N HN1 no N 7 . 17154 BB9 8 . SING N HN2 no N 8 . 17154 BB9 9 . SING CB HB no N 9 . 17154 BB9 10 . SING OXT HXT no N 10 . 17154 BB9 11 . SING SG HG no N 11 . 17154 BB9 stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 17154 _Chem_comp.ID DBU _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DBU _Chem_comp.PDB_code DBU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBU _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- _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 THR _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 Z-DEHYDROBUTYRINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17154 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 17154 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17154 DBU C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17154 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 17154 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 17154 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 17154 DBU 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 '(2Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17154 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17154 DBU 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 . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 1 . 17154 DBU CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 17154 DBU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 17154 DBU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 17154 DBU C C C C . C . . N 0 . . . 1 no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 17154 DBU O O O O . O . . N 0 . . . 1 no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 17154 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 17154 DBU H H H H . H . . N 0 . . . 1 no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 17154 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 17154 DBU HB HB HB 1HB . H . . N 0 . . . 1 no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 17154 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 17154 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 17154 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 17154 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 17154 DBU 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 . 17154 DBU 2 . SING N H no N 2 . 17154 DBU 3 . SING N H2 no N 3 . 17154 DBU 4 . DOUB CA CB no Z 4 . 17154 DBU 5 . SING CA C no N 5 . 17154 DBU 6 . SING CB CG no N 6 . 17154 DBU 7 . SING CB HB no N 7 . 17154 DBU 8 . SING CG HG1 no N 8 . 17154 DBU 9 . SING CG HG2 no N 9 . 17154 DBU 10 . SING CG HG3 no N 10 . 17154 DBU 11 . DOUB C O no N 11 . 17154 DBU 12 . SING C OXT no N 12 . 17154 DBU 13 . SING OXT HXT no N 13 . 17154 DBU stop_ save_ save_chem_comp_DCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCY _Chem_comp.Entry_ID 17154 _Chem_comp.ID DCY _Chem_comp.Provenance PDB _Chem_comp.Name D-CYSTEINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DCY _Chem_comp.PDB_code DCY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code DCY _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2 S' _Chem_comp.Formula_weight 121.158 _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 1F57 _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 C(C(C(=O)O)N)S SMILES 'OpenEye OEToolkits' 1.5.0 17154 DCY C([C@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17154 DCY InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 17154 DCY N[C@H](CS)C(O)=O SMILES_CANONICAL CACTVS 3.341 17154 DCY N[CH](CS)C(O)=O SMILES CACTVS 3.341 17154 DCY O=C(O)C(N)CS SMILES ACDLabs 10.04 17154 DCY XUJNEKJLAYXESH-UWTATZPHSA-N InChIKey InChI 1.03 17154 DCY 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 '(2S)-2-amino-3-sulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17154 DCY D-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 17154 DCY 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 . . . . 10.380 . -11.139 . 23.139 . 1.592 0.453 0.079 1 . 17154 DCY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.835 . -9.750 . 23.203 . 0.145 0.444 -0.175 2 . 17154 DCY C C C C . C . . N 0 . . . 1 no no . . . . 9.754 . -9.262 . 24.656 . -0.113 -0.000 -1.591 3 . 17154 DCY O O O O . O . . N 0 . . . 1 no no . . . . 9.179 . -8.183 . 24.900 . 0.649 -0.765 -2.133 4 . 17154 DCY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.742 . -8.821 . 22.398 . -0.537 -0.521 0.795 5 . 17154 DCY SG SG SG SG . S . . N 0 . . . 1 no no . . . . 12.422 . -8.587 . 23.046 . -0.226 0.014 2.500 6 . 17154 DCY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.282 . -9.969 . 25.533 . -1.190 0.452 -2.251 7 . 17154 DCY H H H H . H . . N 0 . . . 1 no no . . . . 10.433 . -11.463 . 22.173 . 2.010 1.018 -0.644 8 . 17154 DCY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 9.845 . -11.781 . 23.723 . 1.917 -0.491 -0.065 9 . 17154 DCY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.805 . -9.745 . 22.774 . -0.255 1.447 -0.030 10 . 17154 DCY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.790 . -9.164 . 21.338 . -1.610 -0.527 0.606 11 . 17154 DCY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.246 . -7.830 . 22.265 . -0.137 -1.525 0.651 12 . 17154 DCY HG HG HG HG . H . . N 0 . . . 1 no no . . . . 12.986 . -8.009 . 22.545 . -0.893 -0.942 3.171 13 . 17154 DCY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.231 . -9.667 . 26.432 . -1.356 0.166 -3.160 14 . 17154 DCY 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 . 17154 DCY 2 . SING N H no N 2 . 17154 DCY 3 . SING N H2 no N 3 . 17154 DCY 4 . SING CA C no N 4 . 17154 DCY 5 . SING CA CB no N 5 . 17154 DCY 6 . SING CA HA no N 6 . 17154 DCY 7 . DOUB C O no N 7 . 17154 DCY 8 . SING C OXT no N 8 . 17154 DCY 9 . SING CB SG no N 9 . 17154 DCY 10 . SING CB HB2 no N 10 . 17154 DCY 11 . SING CB HB3 no N 11 . 17154 DCY 12 . SING SG HG no N 12 . 17154 DCY 13 . SING OXT HXT no N 13 . 17154 DCY stop_ save_ save_chem_comp_TS9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TS9 _Chem_comp.Entry_ID 17154 _Chem_comp.ID TS9 _Chem_comp.Provenance PDB _Chem_comp.Name '(2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TS9 _Chem_comp.PDB_code TS9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TS9 _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO4/c1-3(8)6(2,11)4(7)5(9)10/h3-4,8,11H,7H2,1-2H3,(H,9,10)/t3-,4-,6-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ILE _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 'C6 H13 N O4' _Chem_comp.Formula_weight 163.172 _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 3CF5 _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 CC(C(C)(C(C(=O)O)N)O)O SMILES 'OpenEye OEToolkits' 1.7.0 17154 TS9 C[C@@H](O)[C@@](C)(O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 17154 TS9 C[C@H]([C@](C)([C@@H](C(=O)O)N)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17154 TS9 C[CH](O)[C](C)(O)[CH](N)C(O)=O SMILES CACTVS 3.370 17154 TS9 InChI=1S/C6H13NO4/c1-3(8)6(2,11)4(7)5(9)10/h3-4,8,11H,7H2,1-2H3,(H,9,10)/t3-,4-,6-/m1/s1 InChI InChI 1.03 17154 TS9 O=C(O)C(N)C(O)(C)C(O)C SMILES ACDLabs 12.01 17154 TS9 QYQDTSNOBSCUAW-ZMIZWQJLSA-N InChIKey InChI 1.03 17154 TS9 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 '(2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 17154 TS9 '(2S,3S,4R)-2-azanyl-3,4-dihydroxy-3-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17154 TS9 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 . . . . 127.225 . 84.033 . 112.494 . 0.552 1.933 0.143 1 . 17154 TS9 CA CA CA CA . C . . S 0 . . . 1 no no . . . . 127.812 . 85.106 . 113.318 . 0.583 0.512 0.516 2 . 17154 TS9 C C C C . C . . N 0 . . . 1 no no . . . . 128.343 . 84.492 . 114.606 . 1.931 -0.068 0.176 3 . 17154 TS9 CB CB CB CB . C . . S 0 . . . 1 no no . . . . 126.771 . 86.225 . 113.607 . -0.505 -0.241 -0.253 4 . 17154 TS9 OG3 OG3 OG3 OG3 . O . . N 0 . . . 1 no no . . . . 125.569 . 85.641 . 114.081 . -0.208 -0.210 -1.650 5 . 17154 TS9 CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 127.328 . 87.193 . 114.602 . -0.556 -1.693 0.226 6 . 17154 TS9 CG1 CG1 CG1 CG1 . C . . R 0 . . . 1 no no . . . . 126.400 . 86.919 . 112.266 . -1.859 0.427 -0.004 7 . 17154 TS9 OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no no . . . . 127.638 . 87.431 . 111.720 . -2.103 0.501 1.402 8 . 17154 TS9 CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 125.345 . 88.024 . 112.379 . -2.963 -0.397 -0.671 9 . 17154 TS9 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 130.075 . 84.353 . 114.819 . 2.344 -1.200 0.767 10 . 17154 TS9 O O O O . O . . N 0 . . . 1 no yes . . . . 127.643 . 83.942 . 115.524 . 2.641 0.486 -0.630 11 . 17154 TS9 H H H HN1 . H . . N 0 . . . 1 no no . . . . 126.871 . 84.421 . 111.643 . 1.218 2.463 0.685 12 . 17154 TS9 H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 127.927 . 83.353 . 112.283 . 0.715 2.050 -0.845 13 . 17154 TS9 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 128.641 . 85.581 . 112.772 . 0.405 0.414 1.587 14 . 17154 TS9 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 130.259 . 83.870 . 115.616 . 3.216 -1.534 0.516 15 . 17154 TS9 HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 124.933 . 86.324 . 114.258 . -0.160 0.681 -2.023 16 . 17154 TS9 HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 no no . . . . 126.587 . 87.981 . 114.802 . -0.783 -1.716 1.292 17 . 17154 TS9 HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 no no . . . . 127.561 . 86.664 . 115.538 . -1.331 -2.229 -0.321 18 . 17154 TS9 HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 no no . . . . 128.246 . 87.646 . 114.199 . 0.408 -2.168 0.049 19 . 17154 TS9 HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 125.922 . 86.178 . 111.608 . -1.852 1.432 -0.425 20 . 17154 TS9 HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 127.464 . 87.867 . 110.894 . -2.124 -0.359 1.843 21 . 17154 TS9 HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 no no . . . . 125.152 . 88.451 . 111.384 . -2.971 -1.402 -0.250 22 . 17154 TS9 HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 no no . . . . 124.413 . 87.601 . 112.783 . -3.928 0.078 -0.494 23 . 17154 TS9 HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 no no . . . . 125.712 . 88.813 . 113.051 . -2.777 -0.453 -1.743 24 . 17154 TS9 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 . 17154 TS9 2 . SING CA C no N 2 . 17154 TS9 3 . SING CA CB no N 3 . 17154 TS9 4 . SING C OXT no N 4 . 17154 TS9 5 . DOUB C O no N 5 . 17154 TS9 6 . SING CB OG3 no N 6 . 17154 TS9 7 . SING CB CG2 no N 7 . 17154 TS9 8 . SING CB CG1 no N 8 . 17154 TS9 9 . SING CG1 OD2 no N 9 . 17154 TS9 10 . SING CG1 CD1 no N 10 . 17154 TS9 11 . SING N H no N 11 . 17154 TS9 12 . SING N H2 no N 12 . 17154 TS9 13 . SING CA HA no N 13 . 17154 TS9 14 . SING OXT HXT no N 14 . 17154 TS9 15 . SING OG3 HG3 no N 15 . 17154 TS9 16 . SING CG2 HG21 no N 16 . 17154 TS9 17 . SING CG2 HG22 no N 17 . 17154 TS9 18 . SING CG2 HG23 no N 18 . 17154 TS9 19 . SING CG1 HG1 no N 19 . 17154 TS9 20 . SING OD2 HD2 no N 20 . 17154 TS9 21 . SING CD1 HD11 no N 21 . 17154 TS9 22 . SING CD1 HD12 no N 22 . 17154 TS9 23 . SING CD1 HD13 no N 23 . 17154 TS9 stop_ save_ save_chem_comp_MH6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MH6 _Chem_comp.Entry_ID 17154 _Chem_comp.ID MH6 _Chem_comp.Provenance PDB _Chem_comp.Name '3-hydroxy-2-iminopropanoic acid' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code MH6 _Chem_comp.PDB_code MH6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MH6 _Chem_comp.Number_atoms_all 12 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+ _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 SER _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 'C3 H5 N O3' _Chem_comp.Formula_weight 103.077 _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 3CF5 _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 C(C(=N)C(=O)O)O SMILES 'OpenEye OEToolkits' 1.7.0 17154 MH6 InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+ InChI InChI 1.03 17154 MH6 MUHXUPVPXJXCGV-DUXPYHPUSA-N InChIKey InChI 1.03 17154 MH6 O=C(O)C(=[N@H])CO SMILES ACDLabs 12.01 17154 MH6 OCC(=N)C(O)=O SMILES CACTVS 3.370 17154 MH6 OCC(=N)C(O)=O SMILES_CANONICAL CACTVS 3.370 17154 MH6 [H]/N=C(\CO)/C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17154 MH6 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 '(2E)-3-hydroxy-2-iminopropanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 17154 MH6 '3-hydroxy-2-imino-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17154 MH6 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 . . . . 124.189 . 77.662 . 120.804 . 0.513 1.510 0.000 1 . 17154 MH6 CA CA CA CA . C . . N 0 . . . 1 no no . . . . 123.616 . 77.333 . 121.903 . 0.233 0.260 0.000 2 . 17154 MH6 C C C C . C . . N 0 . . . 1 no no . . . . 124.556 . 76.990 . 123.054 . -1.181 -0.183 -0.000 3 . 17154 MH6 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 122.176 . 77.289 . 122.190 . 1.343 -0.760 0.000 4 . 17154 MH6 OG OG OG OG . O . . N 0 . . . 1 no yes . . . . 121.320 . 77.484 . 120.947 . 2.605 -0.091 0.000 5 . 17154 MH6 O O O O . O . . N 0 . . . 1 no no . . . . 124.416 . 75.896 . 123.742 . -1.446 -1.368 -0.000 6 . 17154 MH6 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 125.831 . 77.952 . 123.463 . -2.172 0.729 -0.000 7 . 17154 MH6 H H H HN . H . . N 0 . . . 1 no yes . . . . 123.527 . 77.908 . 120.095 . 1.438 1.800 0.000 8 . 17154 MH6 HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 121.939 . 76.306 . 122.624 . 1.262 -1.384 0.890 9 . 17154 MH6 HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 121.940 . 78.093 . 122.903 . 1.262 -1.384 -0.890 10 . 17154 MH6 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 126.311 . 77.555 . 124.180 . -3.079 0.391 -0.000 11 . 17154 MH6 HG HG HG HG . H . . N 0 . . . 1 no no . . . . 120.401 . 77.447 . 121.186 . 3.366 -0.687 0.000 12 . 17154 MH6 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N CA no N 1 . 17154 MH6 2 . SING CA C no N 2 . 17154 MH6 3 . SING CA CB no N 3 . 17154 MH6 4 . DOUB C O no N 4 . 17154 MH6 5 . SING C OXT no N 5 . 17154 MH6 6 . SING CB OG no N 6 . 17154 MH6 7 . SING N H no N 7 . 17154 MH6 8 . SING CB HB2 no N 8 . 17154 MH6 9 . SING CB HB3 no N 9 . 17154 MH6 10 . SING OXT HXT no N 10 . 17154 MH6 11 . SING OG HG no N 11 . 17154 MH6 stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 17154 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 17154 NH2 N SMILES ACDLabs 10.04 17154 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17154 NH2 [NH2] SMILES CACTVS 3.341 17154 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17154 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17154 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17154 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 17154 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17154 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 17154 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 17154 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 17154 NH2 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 HN1 no N 1 . 17154 NH2 2 . SING N HN2 no N 2 . 17154 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17154 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'chloroform-d/ethanol-d5 5:1' _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 'thiostrepton (oxi,9)' 'natural abundance' . . 1 $thiostrepton_(oxi-9) . . 10 . . mM . . . . 17154 1 2 chloroform-d 'natural abundance' . . . . . . 83 . . % . . . . 17154 1 3 ethanol-d5 'natural abundance' . . . . . . 17 . . % . . . . 17154 1 stop_ save_ ####################### # Sample conditions # ####################### save_standard_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode standard_condition _Sample_condition_list.Entry_ID 17154 _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 pressure 1 . atm 17154 1 temperature 298 . K 17154 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17154 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17154 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17154 1 processing 17154 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17154 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17154 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17154 2 'data analysis' 17154 2 'peak picking' 17154 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17154 _Software.ID 3 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 17154 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17154 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17154 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17154 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17154 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17154 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 17154 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 17154 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 17154 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $standard_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17154 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $standard_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17154 1 3 '2D 1H-13C TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $standard_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17154 1 4 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $standard_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17154 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $standard_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17154 1 6 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $standard_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17154 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $standard_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17154 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17154 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'referenced to TSPSA' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17154 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17154 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17154 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17154 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $standard_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17154 1 2 '2D 1H-13C HSQC' . . . 17154 1 3 '2D 1H-13C TOCSY-HSQC' . . . 17154 1 4 '2D 1H-13C HMBC' . . . 17154 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 17154 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 QUA C3 C 13 125.0 0.05 . 1 . . . . 0 QUA C3 . 17154 1 2 . 1 1 1 1 QUA HC3 H 1 7.32 0.02 . 1 . . . . 0 QUA H3 . 17154 1 3 . 1 1 1 1 QUA C4 C 13 156.3 0.05 . 1 . . . . 0 QUA C4 . 17154 1 4 . 1 1 1 1 QUA C5 C 13 126.0 0.05 . 1 . . . . 0 QUA C5 . 17154 1 5 . 1 1 1 1 QUA HC5 H 1 6.90 0.02 . 1 . . . . 0 QUA H5 . 17154 1 6 . 1 1 1 1 QUA C6 C 13 132.8 0.05 . 1 . . . . 0 QUA C6 . 17154 1 7 . 1 1 1 1 QUA HC6 H 1 6.36 0.02 . 1 . . . . 0 QUA H6 . 17154 1 8 . 1 1 1 1 QUA C7 C 13 62.1 0.05 . 1 . . . . 0 QUA C7 . 17154 1 9 . 1 1 1 1 QUA HC71 H 1 3.61 0.02 . 1 . . . . 0 QUA H7 . 17154 1 10 . 1 1 1 1 QUA C8 C 13 69.9 0.05 . 1 . . . . 0 QUA C8 . 17154 1 11 . 1 1 1 1 QUA HC8 H 1 4.62 0.02 . 1 . . . . 0 QUA H8 . 17154 1 12 . 1 1 1 1 QUA C9 C 13 157.3 0.05 . 1 . . . . 0 QUA C9 . 17154 1 13 . 1 1 1 1 QUA C10 C 13 130.0 0.05 . 1 . . . . 0 QUA C10 . 17154 1 14 . 1 1 1 1 QUA C11 C 13 163.7 0.05 . 1 . . . . 0 QUA C11 . 17154 1 15 . 1 1 1 1 QUA C13 C 13 67.2 0.05 . 1 . . . . 0 QUA C13 . 17154 1 16 . 1 1 1 1 QUA H13 H 1 5.34 0.02 . 1 . . . . 0 QUA H13 . 17154 1 17 . 1 1 1 1 QUA C14 C 13 25.7 0.05 . 1 . . . . 0 QUA C14 . 17154 1 18 . 1 1 1 1 QUA H141 H 1 1.39 0.02 . 1 . . . . 0 QUA H14# . 17154 1 19 . 1 1 1 1 QUA H142 H 1 1.39 0.02 . 1 . . . . 0 QUA H14# . 17154 1 20 . 1 1 1 1 QUA H143 H 1 1.39 0.02 . 1 . . . . 0 QUA H14# . 17154 1 21 . 1 1 2 2 ILE HA H 1 2.98 0.02 . 1 . . . . 1 ILE HA . 17154 1 22 . 1 1 2 2 ILE HB H 1 1.81 0.02 . 1 . . . . 1 ILE HB . 17154 1 23 . 1 1 2 2 ILE HG12 H 1 1.43 0.02 . 2 . . . . 1 ILE HG11 . 17154 1 24 . 1 1 2 2 ILE HG13 H 1 1.18 0.02 . 2 . . . . 1 ILE HG12 . 17154 1 25 . 1 1 2 2 ILE HG21 H 1 0.97 0.02 . 1 . . . . 1 ILE HG2# . 17154 1 26 . 1 1 2 2 ILE HG22 H 1 0.97 0.02 . 1 . . . . 1 ILE HG2# . 17154 1 27 . 1 1 2 2 ILE HG23 H 1 0.97 0.02 . 1 . . . . 1 ILE HG2# . 17154 1 28 . 1 1 2 2 ILE HD11 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1# . 17154 1 29 . 1 1 2 2 ILE HD12 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1# . 17154 1 30 . 1 1 2 2 ILE HD13 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1# . 17154 1 31 . 1 1 2 2 ILE C C 13 177.1 0.05 . 1 . . . . 1 ILE C . 17154 1 32 . 1 1 2 2 ILE CA C 13 68.9 0.05 . 1 . . . . 1 ILE CA . 17154 1 33 . 1 1 2 2 ILE CB C 13 41.4 0.05 . 1 . . . . 1 ILE CB . 17154 1 34 . 1 1 2 2 ILE CG1 C 13 27.8 0.05 . 1 . . . . 1 ILE CG1 . 17154 1 35 . 1 1 2 2 ILE CG2 C 13 18.5 0.05 . 1 . . . . 1 ILE CG2 . 17154 1 36 . 1 1 2 2 ILE CD1 C 13 14.2 0.05 . 1 . . . . 1 ILE CD1 . 17154 1 37 . 1 1 3 3 ALA H H 1 7.74 0.02 . 1 . . . . 2 ALA HN . 17154 1 38 . 1 1 3 3 ALA HA H 1 3.82 0.02 . 1 . . . . 2 ALA HA . 17154 1 39 . 1 1 3 3 ALA HB1 H 1 1.22 0.02 . 1 . . . . 2 ALA HB# . 17154 1 40 . 1 1 3 3 ALA HB2 H 1 1.22 0.02 . 1 . . . . 2 ALA HB# . 17154 1 41 . 1 1 3 3 ALA HB3 H 1 1.22 0.02 . 1 . . . . 2 ALA HB# . 17154 1 42 . 1 1 3 3 ALA C C 13 171.3 0.05 . 1 . . . . 2 ALA C . 17154 1 43 . 1 1 3 3 ALA CA C 13 52.1 0.05 . 1 . . . . 2 ALA CA . 17154 1 44 . 1 1 3 3 ALA CB C 13 21.8 0.05 . 1 . . . . 2 ALA CB . 17154 1 45 . 1 1 3 3 ALA N N 15 121.0 0.05 . 1 . . . . 2 ALA N . 17154 1 46 . 1 1 4 4 DHA N N 15 120.7 0.05 . 1 . . . . 3 DHA N . 17154 1 47 . 1 1 4 4 DHA H H 1 7.88 0.02 . 1 . . . . 3 DHA HN . 17154 1 48 . 1 1 4 4 DHA C C 13 166.0 0.05 . 1 . . . . 3 DHA C . 17154 1 49 . 1 1 4 4 DHA CA C 13 135.1 0.05 . 1 . . . . 3 DHA CA . 17154 1 50 . 1 1 4 4 DHA CB C 13 105.1 0.05 . 1 . . . . 3 DHA CB . 17154 1 51 . 1 1 4 4 DHA HB1 H 1 5.82 0.02 . 2 . . . . 3 DHA HB1 . 17154 1 52 . 1 1 4 4 DHA HB2 H 1 5.36 0.02 . 2 . . . . 3 DHA HB2 . 17154 1 53 . 1 1 5 5 ALA H H 1 7.15 0.02 . 1 . . . . 4 ALA HN . 17154 1 54 . 1 1 5 5 ALA HA H 1 4.80 0.02 . 1 . . . . 4 ALA HA . 17154 1 55 . 1 1 5 5 ALA HB1 H 1 1.47 0.02 . 1 . . . . 4 ALA HB# . 17154 1 56 . 1 1 5 5 ALA HB2 H 1 1.47 0.02 . 1 . . . . 4 ALA HB# . 17154 1 57 . 1 1 5 5 ALA HB3 H 1 1.47 0.02 . 1 . . . . 4 ALA HB# . 17154 1 58 . 1 1 5 5 ALA C C 13 176.0 0.05 . 1 . . . . 4 ALA C . 17154 1 59 . 1 1 5 5 ALA CA C 13 55.0 0.05 . 1 . . . . 4 ALA CA . 17154 1 60 . 1 1 5 5 ALA CB C 13 21.7 0.05 . 1 . . . . 4 ALA CB . 17154 1 61 . 1 1 5 5 ALA N N 15 111.7 0.05 . 1 . . . . 4 ALA N . 17154 1 62 . 1 1 6 6 SER H H 1 9.94 0.02 . 1 . . . . 5 SER HN . 17154 1 63 . 1 1 6 6 SER HB2 H 1 4.11 0.02 . 2 . . . . 5 SER HB1 . 17154 1 64 . 1 1 6 6 SER HB3 H 1 2.30 0.02 . 2 . . . . 5 SER HB2 . 17154 1 65 . 1 1 6 6 SER C C 13 172.6 0.05 . 1 . . . . 5 SER C . 17154 1 66 . 1 1 6 6 SER CA C 13 60.4 0.05 . 1 . . . . 5 SER CA . 17154 1 67 . 1 1 6 6 SER CB C 13 32.2 0.05 . 1 . . . . 5 SER CB . 17154 1 68 . 1 1 6 6 SER N N 15 121.9 0.05 . 1 . . . . 5 SER N . 17154 1 69 . 1 1 7 7 BB9 HB H 1 8.20 0.02 . 1 . . . . 6 BB9 HB . 17154 1 70 . 1 1 7 7 BB9 C C 13 164.5 0.05 . 1 . . . . 6 BB9 C . 17154 1 71 . 1 1 7 7 BB9 CA C 13 149.2 0.05 . 1 . . . . 6 BB9 CA . 17154 1 72 . 1 1 7 7 BB9 CB C 13 128.0 0.05 . 1 . . . . 6 BB9 CB . 17154 1 73 . 1 1 8 8 THR H H 1 7.03 0.02 . 1 . . . . 7 THR HN . 17154 1 74 . 1 1 8 8 THR HA H 1 4.59 0.02 . 1 . . . . 7 THR HA . 17154 1 75 . 1 1 8 8 THR HB H 1 1.39 0.02 . 1 . . . . 7 THR HB . 17154 1 76 . 1 1 8 8 THR HG21 H 1 1.14 0.02 . 1 . . . . 7 THR HG2# . 17154 1 77 . 1 1 8 8 THR HG22 H 1 1.14 0.02 . 1 . . . . 7 THR HG2# . 17154 1 78 . 1 1 8 8 THR HG23 H 1 1.14 0.02 . 1 . . . . 7 THR HG2# . 17154 1 79 . 1 1 8 8 THR C C 13 169.4 0.05 . 1 . . . . 7 THR C . 17154 1 80 . 1 1 8 8 THR CA C 13 58.4 0.05 . 1 . . . . 7 THR CA . 17154 1 81 . 1 1 8 8 THR CB C 13 69.5 0.05 . 1 . . . . 7 THR CB . 17154 1 82 . 1 1 8 8 THR CG2 C 13 21.6 0.05 . 1 . . . . 7 THR CG2 . 17154 1 83 . 1 1 8 8 THR N N 15 112.5 0.05 . 1 . . . . 7 THR N . 17154 1 84 . 1 1 9 9 DBU H1 H 1 8.57 0.02 . 1 . . . . 8 DBU HN . 17154 1 85 . 1 1 9 9 DBU HB1 H 1 6.28 0.02 . 1 . . . . 8 DBU HB . 17154 1 86 . 1 1 9 9 DBU HG1 H 1 1.69 0.02 . 1 . . . . 8 DBU HG# . 17154 1 87 . 1 1 9 9 DBU HG2 H 1 1.69 0.02 . 1 . . . . 8 DBU HG# . 17154 1 88 . 1 1 9 9 DBU HG3 H 1 1.69 0.02 . 1 . . . . 8 DBU HG# . 17154 1 89 . 1 1 9 9 DBU C C 13 169.9 0.05 . 1 . . . . 8 DBU C . 17154 1 90 . 1 1 9 9 DBU CA C 13 130.7 0.05 . 1 . . . . 8 DBU CA . 17154 1 91 . 1 1 9 9 DBU CB C 13 130.1 0.05 . 1 . . . . 8 DBU CB . 17154 1 92 . 1 1 9 9 DBU CG C 13 17.5 0.05 . 1 . . . . 8 DBU CG . 17154 1 93 . 1 1 9 9 DBU N N 15 122.0 0.05 . 1 . . . . 8 DBU N . 17154 1 94 . 1 1 10 10 BB9 HB H 1 8.06 0.02 . 1 . . . . 9 BB9 HB . 17154 1 95 . 1 1 10 10 BB9 C C 13 164.3 0.05 . 1 . . . . 9 BB9 C . 17154 1 96 . 1 1 10 10 BB9 CA C 13 151.4 0.05 . 1 . . . . 9 BB9 CA . 17154 1 97 . 1 1 10 10 BB9 CB C 13 127.5 0.05 . 1 . . . . 9 BB9 CB . 17154 1 98 . 1 1 11 11 TS9 H H 1 8.08 0.02 . 1 . . . . 10 TS9 HN . 17154 1 99 . 1 1 11 11 TS9 HA H 1 5.89 0.02 . 1 . . . . 10 TS9 HA . 17154 1 100 . 1 1 11 11 TS9 HG1 H 1 3.90 0.02 . 1 . . . . 10 TS9 HG1 . 17154 1 101 . 1 1 11 11 TS9 HG21 H 1 1.24 0.02 . 1 . . . . 10 TS9 HG2# . 17154 1 102 . 1 1 11 11 TS9 HG22 H 1 1.24 0.02 . 1 . . . . 10 TS9 HG2# . 17154 1 103 . 1 1 11 11 TS9 HG23 H 1 1.24 0.02 . 1 . . . . 10 TS9 HG2# . 17154 1 104 . 1 1 11 11 TS9 HD11 H 1 1.34 0.02 . 1 . . . . 10 TS9 HD1# . 17154 1 105 . 1 1 11 11 TS9 HD12 H 1 1.34 0.02 . 1 . . . . 10 TS9 HD1# . 17154 1 106 . 1 1 11 11 TS9 HD13 H 1 1.34 0.02 . 1 . . . . 10 TS9 HD1# . 17154 1 107 . 1 1 11 11 TS9 C C 13 169.2 0.05 . 1 . . . . 10 TS9 C . 17154 1 108 . 1 1 11 11 TS9 CA C 13 56.2 0.05 . 1 . . . . 10 TS9 CA . 17154 1 109 . 1 1 11 11 TS9 CB C 13 80.3 0.05 . 1 . . . . 10 TS9 CB . 17154 1 110 . 1 1 11 11 TS9 CG1 C 13 70.6 0.05 . 1 . . . . 10 TS9 CG1 . 17154 1 111 . 1 1 11 11 TS9 CG2 C 13 20.8 0.05 . 1 . . . . 10 TS9 CG2 . 17154 1 112 . 1 1 11 11 TS9 CD1 C 13 19.1 0.05 . 1 . . . . 10 TS9 CD1 . 17154 1 113 . 1 1 11 11 TS9 N N 15 116.9 0.05 . 1 . . . . 10 TS9 N . 17154 1 114 . 1 1 12 12 BB9 HB H 1 8.27 0.02 . 1 . . . . 11 BB9 HB . 17154 1 115 . 1 1 12 12 BB9 C C 13 165.0 0.05 . 1 . . . . 11 BB9 C . 17154 1 116 . 1 1 12 12 BB9 CA C 13 152.9 0.05 . 1 . . . . 11 BB9 CA . 17154 1 117 . 1 1 12 12 BB9 CB C 13 127.7 0.05 . 1 . . . . 11 BB9 CB . 17154 1 118 . 1 1 13 13 THR H H 1 8.73 0.02 . 1 . . . . 12 THR HN . 17154 1 119 . 1 1 13 13 THR HA H 1 5.89 0.02 . 1 . . . . 12 THR HA . 17154 1 120 . 1 1 13 13 THR HB H 1 6.37 0.02 . 1 . . . . 12 THR HB . 17154 1 121 . 1 1 13 13 THR HG21 H 1 1.74 0.02 . 1 . . . . 12 THR HG2# . 17154 1 122 . 1 1 13 13 THR HG22 H 1 1.74 0.02 . 1 . . . . 12 THR HG2# . 17154 1 123 . 1 1 13 13 THR HG23 H 1 1.74 0.02 . 1 . . . . 12 THR HG2# . 17154 1 124 . 1 1 13 13 THR C C 13 173.0 0.05 . 1 . . . . 12 THR C . 17154 1 125 . 1 1 13 13 THR CA C 13 58.4 0.05 . 1 . . . . 12 THR CA . 17154 1 126 . 1 1 13 13 THR CB C 13 75.2 0.05 . 1 . . . . 12 THR CB . 17154 1 127 . 1 1 13 13 THR CG2 C 13 21.5 0.05 . 1 . . . . 12 THR CG2 . 17154 1 128 . 1 1 13 13 THR N N 15 110.4 0.05 . 1 . . . . 12 THR N . 17154 1 129 . 1 1 14 14 BB9 HB H 1 7.55 0.02 . 1 . . . . 13 BB9 HB . 17154 1 130 . 1 1 14 14 BB9 HC H 1 5.32 0.02 . 1 . . . . 13 BB9 HC . 17154 1 131 . 1 1 14 14 BB9 C C 13 67.0 0.05 . 1 . . . . 13 BB9 C . 17154 1 132 . 1 1 14 14 BB9 CA C 13 160.3 0.05 . 1 . . . . 13 BB9 CA . 17154 1 133 . 1 1 14 14 BB9 CB C 13 120.4 0.05 . 1 . . . . 13 BB9 CB . 17154 1 134 . 1 1 15 15 MH6 HB2 H 1 2.94 0.02 . 2 . . . . 14 MH6 HB1 . 17154 1 135 . 1 1 15 15 MH6 HB3 H 1 3.48 0.02 . 2 . . . . 14 MH6 HB2 . 17154 1 136 . 1 1 15 15 MH6 C C 13 171.1 0.05 . 1 . . . . 14 MH6 C . 17154 1 137 . 1 1 15 15 MH6 CA C 13 164.7 0.05 . 1 . . . . 14 MH6 CA . 17154 1 138 . 1 1 15 15 MH6 CB C 13 27.4 0.05 . 1 . . . . 14 MH6 CB . 17154 1 139 . 1 1 16 16 BB9 HB H 1 8.29 0.02 . 1 . . . . 15 BB9 HB . 17154 1 140 . 1 1 16 16 BB9 C C 13 162.4 0.05 . 1 . . . . 15 BB9 C . 17154 1 141 . 1 1 16 16 BB9 CA C 13 153.0 0.05 . 1 . . . . 15 BB9 CA . 17154 1 142 . 1 1 16 16 BB9 CB C 13 130.3 0.05 . 1 . . . . 15 BB9 CB . 17154 1 143 . 1 1 17 17 DHA H H 1 10.05 0.02 . 1 . . . . 16 DHA HN . 17154 1 144 . 1 1 17 17 DHA HB1 H 1 6.69 0.02 . 2 . . . . 16 DHA HB1 . 17154 1 145 . 1 1 17 17 DHA HB2 H 1 5.65 0.02 . 2 . . . . 16 DHA HB2 . 17154 1 146 . 1 1 17 17 DHA C C 13 169.0 0.05 . 1 . . . . 16 DHA C . 17154 1 147 . 1 1 17 17 DHA CA C 13 136.1 0.05 . 1 . . . . 16 DHA CA . 17154 1 148 . 1 1 17 17 DHA CB C 13 106.6 0.05 . 1 . . . . 16 DHA CB . 17154 1 149 . 1 1 17 17 DHA N N 15 123.0 0.05 . 1 . . . . 16 DHA N . 17154 1 150 . 1 1 18 18 NH2 HN1 H 1 7.43 0.02 . 2 . . . . 17 NH2 HN1 . 17154 1 151 . 1 1 18 18 NH2 HN2 H 1 6.43 0.02 . 2 . . . . 17 NH2 HN2 . 17154 1 stop_ save_