data_15515 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15515 _Entry.Title ; NMR STRUCTURAL STUDIES OF THE ANTIBIOTIC LIPOPEPTIDE DAPTOMYCIN IN DHPC MICELLES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-09 _Entry.Accession_date 2007-10-09 _Entry.Last_release_date 2008-06-26 _Entry.Original_release_date 2008-06-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.109 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 W. Scott W. R.P. . 15515 2 S. Baek S. . . 15515 3 D. Jung D. . . 15515 4 R. Hancock R. E.W. . 15515 5 S. Straus S. K. . 15515 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 . 'not applicable' 'not applicable' . 15515 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 15515 CALCIUM-DEPENDENT . 15515 CUBICIN . 15515 'CYCLIC LIPOPEPTIDE' . 15515 DAPTOMYCIN . 15515 DHPC . 15515 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15515 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 62 15515 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 . . 2008-06-26 2007-10-09 original author . 15515 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15515 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17945184 _Citation.Full_citation . _Citation.Title 'NMR structural studies of the antibiotic lipopeptide daptomycin in DHPC micelles' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1768 _Citation.Journal_issue 12 _Citation.Journal_ASTM VIER _Citation.Journal_ISSN 0005-2736 _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 3116 _Citation.Page_last 3126 _Citation.Year 2007 _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 W. Scott W. R.P. . 15515 1 2 S. Baek S. . . 15515 1 3 D. Jung D. . . 15515 1 4 R. Hancock R. E. . 15515 1 5 S. Straus S. K. . 15515 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15515 _Assembly.ID 1 _Assembly.Name 'daptomycin in DHPC' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 DAPTOMYCIN 1 $DAPTOMYCIN A . yes native no yes . . . 15515 1 2 'CALCIUM ION' 2 $CA B . no native no no . . . 15515 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 covalent single . 1 . 1 THR 5 5 OG . 1 . 1 KYN 14 14 C . . 4 THR OG . . 13 KYN C 15515 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1T5M . . 'solution NMR' . apo-form . 15515 1 yes PDB 1T5N . . 'solution NMR' . 'calcium bound form' 'Data which led to this structure has been reinterpreted (see Ho et al., European Biophys. J., in press, 2007)' 15515 1 yes PDB 1XT7 . . 'solution NMR' . apo-form . 15515 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DAPTOMYCIN _Entity.Sf_category entity _Entity.Sf_framecode DAPTOMYCIN _Entity.Entry_ID 15515 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DAPTOMYCIN _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 XWXDTGXDXDGXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _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 1639.711 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID antibiotic 15515 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 DKA . 15515 1 2 1 TRP . 15515 1 3 2 DSG . 15515 1 4 3 ASP . 15515 1 5 4 THR . 15515 1 6 5 GLY . 15515 1 7 6 ORN . 15515 1 8 7 ASP . 15515 1 9 8 DAL . 15515 1 10 9 ASP . 15515 1 11 10 GLY . 15515 1 12 11 DSN . 15515 1 13 12 MEG . 15515 1 14 13 KYN . 15515 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 . DKA 1 1 15515 1 . TRP 2 2 15515 1 . DSG 3 3 15515 1 . ASP 4 4 15515 1 . THR 5 5 15515 1 . GLY 6 6 15515 1 . ORN 7 7 15515 1 . ASP 8 8 15515 1 . DAL 9 9 15515 1 . ASP 10 10 15515 1 . GLY 11 11 15515 1 . DSN 12 12 15515 1 . MEG 13 13 15515 1 . KYN 14 14 15515 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 15515 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . CA . 15515 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15515 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DAPTOMYCIN . 67294 organism . 'Streptomyces roseosporus' 'Streptomyces roseosporus' . . Bacteria . Streptomyces roseosporus . . . . . . . . . . . . . . . . . . . . . 15515 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 15515 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DAPTOMYCIN . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . 'STREPTOMYCES ROSEOSPORUS, FERMENTATION END PRODUCT' . . 15515 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 15515 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Mon Aug 20 19:28:44 2007 ; _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 [Ca++] SMILES_CANONICAL CACTVS 2.87 15515 CA [Ca+2] SMILES OpenEye/OEToolkits 1.4.2 15515 CA [Ca+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15515 CA InChI=1/Ca/q+2 INCHI InChi 1 15515 CA 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 'calcium(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15515 CA 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 CA . CA . . CA . N . 2 . . . . no no . . . . . . . . . . . . . . . 15515 CA stop_ save_ save_chem_comp_DKA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DKA _Chem_comp.Entry_ID 15515 _Chem_comp.ID DKA _Chem_comp.Provenance . _Chem_comp.Name 'DECANOIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DKA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 no _Chem_comp.Formula 'C10 H20 O2' _Chem_comp.Formula_weight 172.265 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Mon Aug 20 20:34:44 2007 ; _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 CCCCCCCCCC(=O)O SMILES OpenEye/OEToolkits 1.4.2 15515 DKA CCCCCCCCCC(=O)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15515 DKA CCCCCCCCCC(O)=O SMILES CACTVS 2.87 15515 DKA CCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 2.87 15515 DKA InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) INCHI InChi 1 15515 DKA 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 'decanoic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15515 DKA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C10 . C10 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C3 . C3 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C4 . C4 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C5 . C5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C8 . C8 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA C9 . C9 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H101 . H101 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H102 . H102 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H103 . H103 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H21 . H21 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H22 . H22 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H31 . H31 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H32 . H32 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H41 . H41 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H42 . H42 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H51 . H51 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H52 . H52 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H61 . H61 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H62 . H62 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H71 . H71 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H72 . H72 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H81 . H81 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H82 . H82 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H91 . H91 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA H92 . H92 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA HO2 . HO2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA O1 . O1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DKA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 . . . . 15515 DKA 2 . SING C1 C2 . . . . 15515 DKA 3 . SING C1 O2 . . . . 15515 DKA 4 . SING C2 C3 . . . . 15515 DKA 5 . SING C2 H21 . . . . 15515 DKA 6 . SING C2 H22 . . . . 15515 DKA 7 . SING C3 C4 . . . . 15515 DKA 8 . SING C3 H31 . . . . 15515 DKA 9 . SING C3 H32 . . . . 15515 DKA 10 . SING C4 C5 . . . . 15515 DKA 11 . SING C4 H41 . . . . 15515 DKA 12 . SING C4 H42 . . . . 15515 DKA 13 . SING C5 C6 . . . . 15515 DKA 14 . SING C5 H51 . . . . 15515 DKA 15 . SING C5 H52 . . . . 15515 DKA 16 . SING C6 C7 . . . . 15515 DKA 17 . SING C6 H61 . . . . 15515 DKA 18 . SING C6 H62 . . . . 15515 DKA 19 . SING C7 C8 . . . . 15515 DKA 20 . SING C7 H71 . . . . 15515 DKA 21 . SING C7 H72 . . . . 15515 DKA 22 . SING C8 C9 . . . . 15515 DKA 23 . SING C8 H81 . . . . 15515 DKA 24 . SING C8 H82 . . . . 15515 DKA 25 . SING C9 C10 . . . . 15515 DKA 26 . SING C9 H91 . . . . 15515 DKA 27 . SING C9 H92 . . . . 15515 DKA 28 . SING C10 H101 . . . . 15515 DKA 29 . SING C10 H102 . . . . 15515 DKA 30 . SING C10 H103 . . . . 15515 DKA 31 . SING O2 HO2 . . . . 15515 DKA stop_ save_ save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 15515 _Chem_comp.ID DSG _Chem_comp.Provenance . _Chem_comp.Name D-ASPARAGINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DSG _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 no _Chem_comp.Formula 'C4 H8 N2 O3' _Chem_comp.Formula_weight 132.118 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Mon Aug 20 20:48:34 2007 ; _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)C(=O)N SMILES OpenEye/OEToolkits 1.4.2 15515 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15515 DSG InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 INCHI InChi 1 15515 DSG NC(CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 2.87 15515 DSG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-aminocarbonyl-propanoic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15515 DSG 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG CA . CA . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG CG . CG . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG HD21 . HD21 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG HD22 . HD22 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG HN2 . HN2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG ND2 . ND2 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG OD1 . OD1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG OXT . OXT . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSG 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 . . . . 15515 DSG 2 . SING N H . . . . 15515 DSG 3 . SING N HN2 . . . . 15515 DSG 4 . SING CA C . . . . 15515 DSG 5 . SING CA CB . . . . 15515 DSG 6 . SING CA HA . . . . 15515 DSG 7 . DOUB C O . . . . 15515 DSG 8 . SING C OXT . . . . 15515 DSG 9 . SING CB CG . . . . 15515 DSG 10 . SING CB HB1 . . . . 15515 DSG 11 . SING CB HB2 . . . . 15515 DSG 12 . DOUB CG OD1 . . . . 15515 DSG 13 . SING CG ND2 . . . . 15515 DSG 14 . SING ND2 HD21 . . . . 15515 DSG 15 . SING ND2 HD22 . . . . 15515 DSG 16 . SING OXT HXT . . . . 15515 DSG stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 15515 _Chem_comp.ID ORN _Chem_comp.Provenance . _Chem_comp.Name ORNITHINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ORN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H14 N2 O2' _Chem_comp.Formula_weight 134.177 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Tue Aug 21 00:51:13 2007 ; _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(CC(C(=O)O)[NH3+])C[NH3+] SMILES OpenEye/OEToolkits 1.4.2 15515 ORN C(C[C@@H](C(=O)O)[NH3+])C[NH3+] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15515 ORN InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1 INCHI InChi 1 15515 ORN [NH3+]CCC[C@H]([NH3+])C(O)=O SMILES CACTVS 2.87 15515 ORN [NH3+]CCCC([NH3+])C(O)=O SMILES_CANONICAL CACTVS 2.87 15515 ORN 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 [(1S)-4-azaniumyl-1-carboxy-butyl]azanium 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15515 ORN 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN CD . CD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN CG . CG . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HD1 . HD1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HD2 . HD2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HG1 . HG1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HG2 . HG2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HN1 . HN1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HN2 . HN2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HN3 . HN3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HNE1 . HNE1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HNE2 . HNE2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HNE3 . HNE3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN N . N . . N . N . 1 . . . . no no . . . . . . . . . . . . . . . 15515 ORN NE . NE . . N . N . 1 . . . . no no . . . . . . . . . . . . . . . 15515 ORN O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN OXT . OXT . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 ORN 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 . . . . 15515 ORN 2 . SING N HN1 . . . . 15515 ORN 3 . SING N HN2 . . . . 15515 ORN 4 . SING N HN3 . . . . 15515 ORN 5 . SING CA CB . . . . 15515 ORN 6 . SING CA C . . . . 15515 ORN 7 . SING CA HA . . . . 15515 ORN 8 . SING CB CG . . . . 15515 ORN 9 . SING CB HB1 . . . . 15515 ORN 10 . SING CB HB2 . . . . 15515 ORN 11 . SING CG CD . . . . 15515 ORN 12 . SING CG HG1 . . . . 15515 ORN 13 . SING CG HG2 . . . . 15515 ORN 14 . SING CD NE . . . . 15515 ORN 15 . SING CD HD1 . . . . 15515 ORN 16 . SING CD HD2 . . . . 15515 ORN 17 . SING NE HNE1 . . . . 15515 ORN 18 . SING NE HNE2 . . . . 15515 ORN 19 . SING NE HNE3 . . . . 15515 ORN 20 . DOUB C O . . . . 15515 ORN 21 . SING C OXT . . . . 15515 ORN 22 . SING OXT HXT . . . . 15515 ORN stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 15515 _Chem_comp.ID DAL _Chem_comp.Provenance . _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Mon Aug 20 20:18:27 2007 ; _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(=O)O)N SMILES OpenEye/OEToolkits 1.4.2 15515 DAL C[C@H](C(=O)O)N SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15515 DAL C[C@@H](N)C(O)=O SMILES CACTVS 2.87 15515 DAL CC(N)C(O)=O SMILES_CANONICAL CACTVS 2.87 15515 DAL InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHI InChi 1 15515 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15515 DAL 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL CA . CA . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL HB3 . HB3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL HN2 . HN2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DAL OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15515 DAL 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 . . . . 15515 DAL 2 . SING N H . . . . 15515 DAL 3 . SING N HN2 . . . . 15515 DAL 4 . SING CA CB . . . . 15515 DAL 5 . SING CA C . . . . 15515 DAL 6 . SING CA HA . . . . 15515 DAL 7 . SING CB HB1 . . . . 15515 DAL 8 . SING CB HB2 . . . . 15515 DAL 9 . SING CB HB3 . . . . 15515 DAL 10 . DOUB C O . . . . 15515 DAL 11 . SING C OXT . . . . 15515 DAL 12 . SING OXT HXT . . . . 15515 DAL stop_ save_ save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 15515 _Chem_comp.ID DSN _Chem_comp.Provenance . _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DSN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 no _Chem_comp.Formula 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Mon Aug 20 20:48:42 2007 ; _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)O SMILES OpenEye/OEToolkits 1.4.2 15515 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15515 DSN InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 INCHI InChi 1 15515 DSN NC(CO)C(O)=O SMILES_CANONICAL CACTVS 2.87 15515 DSN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15515 DSN 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN CA . CA . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN HN2 . HN2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN HOG . HOG . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN OG . OG . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN OXT . OXT . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 DSN 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 . . . . 15515 DSN 2 . SING N H . . . . 15515 DSN 3 . SING N HN2 . . . . 15515 DSN 4 . SING CA C . . . . 15515 DSN 5 . SING CA CB . . . . 15515 DSN 6 . SING CA HA . . . . 15515 DSN 7 . DOUB C O . . . . 15515 DSN 8 . SING C OXT . . . . 15515 DSN 9 . SING OXT HXT . . . . 15515 DSN 10 . SING CB OG . . . . 15515 DSN 11 . SING CB HB1 . . . . 15515 DSN 12 . SING CB HB2 . . . . 15515 DSN 13 . SING OG HOG . . . . 15515 DSN stop_ save_ save_chem_comp_MEG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MEG _Chem_comp.Entry_ID 15515 _Chem_comp.ID MEG _Chem_comp.Provenance . _Chem_comp.Name '(2S,3R)-3-METHYL-GLUTAMIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code MEG _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 no _Chem_comp.Formula 'C6 H11 N O4' _Chem_comp.Formula_weight 161.156 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Mon Aug 20 23:39:13 2007 ; _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(CC(=O)O)C(C(=O)O)N SMILES OpenEye/OEToolkits 1.4.2 15515 MEG CC(CC(O)=O)C(N)C(O)=O SMILES_CANONICAL CACTVS 2.87 15515 MEG C[C@@H](CC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15515 MEG InChI=1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1 INCHI InChi 1 15515 MEG 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)-2-amino-3-methyl-pentanedioic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15515 MEG 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG CB . CB . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG CD . CD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG CG . CG . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG H11 . H11 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG H12 . H12 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG H13 . H13 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG HB . HB . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG HG1 . HG1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG HG2 . HG2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG HN2 . HN2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG HO1 . HO1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG OE1 . OE1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG OE2 . OE2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG OXT . OXT . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 MEG 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 . . . . 15515 MEG 2 . SING N H . . . . 15515 MEG 3 . SING N HN2 . . . . 15515 MEG 4 . SING CA CB . . . . 15515 MEG 5 . SING CA C . . . . 15515 MEG 6 . SING CA HA . . . . 15515 MEG 7 . SING CB CG . . . . 15515 MEG 8 . SING CB C1 . . . . 15515 MEG 9 . SING CB HB . . . . 15515 MEG 10 . SING CG CD . . . . 15515 MEG 11 . SING CG HG1 . . . . 15515 MEG 12 . SING CG HG2 . . . . 15515 MEG 13 . DOUB CD OE1 . . . . 15515 MEG 14 . SING CD OE2 . . . . 15515 MEG 15 . DOUB C O . . . . 15515 MEG 16 . SING C OXT . . . . 15515 MEG 17 . SING OXT HXT . . . . 15515 MEG 18 . SING C1 H11 . . . . 15515 MEG 19 . SING C1 H12 . . . . 15515 MEG 20 . SING C1 H13 . . . . 15515 MEG 21 . SING HO1 OE2 . . . . 15515 MEG stop_ save_ save_chem_comp_KYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KYN _Chem_comp.Entry_ID 15515 _Chem_comp.ID KYN _Chem_comp.Provenance . _Chem_comp.Name KYNURENINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code KYN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 'C10 H12 N2 O3' _Chem_comp.Formula_weight 208.214 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Mon Aug 20 23:08:43 2007 ; _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 c1ccc(c(c1)C(=O)CC(C(=O)O)N)N SMILES OpenEye/OEToolkits 1.4.2 15515 KYN c1ccc(c(c1)C(=O)C[C@H](C(=O)O)N)N SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15515 KYN InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1 INCHI InChi 1 15515 KYN NC(CC(=O)c1ccccc1N)C(O)=O SMILES_CANONICAL CACTVS 2.87 15515 KYN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15515 KYN 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN CA . CA . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN CD1 . CD1 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15515 KYN CD2 . CD2 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15515 KYN CE1 . CE1 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15515 KYN CE2 . CE2 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15515 KYN CG . CG . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15515 KYN CZ . CZ . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15515 KYN H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN H11 . H11 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN H12 . H12 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HD1 . HD1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HE1 . HE1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HE2 . HE2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HN2 . HN2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN HZ . HZ . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN N1 . N1 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN OXT . OXT . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15515 KYN 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 . . . . 15515 KYN 2 . SING N H . . . . 15515 KYN 3 . SING N HN2 . . . . 15515 KYN 4 . SING CA CB . . . . 15515 KYN 5 . SING CA C . . . . 15515 KYN 6 . SING CA HA . . . . 15515 KYN 7 . SING CB C1 . . . . 15515 KYN 8 . SING CB HB1 . . . . 15515 KYN 9 . SING CB HB2 . . . . 15515 KYN 10 . DOUB CG CD1 . . . . 15515 KYN 11 . SING CG CD2 . . . . 15515 KYN 12 . SING CG N1 . . . . 15515 KYN 13 . SING CD1 CE1 . . . . 15515 KYN 14 . SING CD1 HD1 . . . . 15515 KYN 15 . DOUB CE1 CZ . . . . 15515 KYN 16 . SING CE1 HE1 . . . . 15515 KYN 17 . SING CZ CE2 . . . . 15515 KYN 18 . SING CZ HZ . . . . 15515 KYN 19 . DOUB CE2 CD2 . . . . 15515 KYN 20 . SING CE2 HE2 . . . . 15515 KYN 21 . SING CD2 C1 . . . . 15515 KYN 22 . DOUB C O . . . . 15515 KYN 23 . SING C OXT . . . . 15515 KYN 24 . SING OXT HXT . . . . 15515 KYN 25 . DOUB C1 O2 . . . . 15515 KYN 26 . SING N1 H11 . . . . 15515 KYN 27 . SING N1 H12 . . . . 15515 KYN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15515 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0MM DAPTOMYCIN, 100MM KCL, 100MM DHPC-d40, 0.2MM EDTA, 5MM CACL2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 DAPTOMYCIN 'natural abundance' . . 1 $DAPTOMYCIN . . 2.0 . . mM . . . . 15515 1 2 CACL2 'natural abundance' . . 2 $CA . . 5.0 . . mM . . . . 15515 1 3 KCL 'natural abundance' . . . . . . 100 . . mM . . . . 15515 1 4 DHPC-d40 . . . . . . . 100 . . mM . . . . 15515 1 5 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 15515 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15515 _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 15515 1 pH 6.7 . pH 15515 1 pressure 1 . atm 15515 1 temperature 318 . K 15515 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15515 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15515 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15515 1 'structure solution' 15515 1 stop_ save_ save_GROMOS _Software.Sf_category software _Software.Sf_framecode GROMOS _Software.Entry_ID 15515 _Software.ID 2 _Software.Name GROMOS _Software.Version GROMOS96 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'van Gunsteren and Berendsen' . . 15515 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15515 2 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 15515 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_500 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 500 _NMR_spectrometer_list.Entry_ID 15515 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 VARIAN UNITY . 500 . . . 15515 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 15515 _Experiment_list.ID 1 _Experiment_list.Details 'THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES.' 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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15515 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15515 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 15515 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15515 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 15515 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 15515 1 2 '2D TOCSY' . . . 15515 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 15515 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 2 2 TRP H H 1 8.13 0.01 . 1 . . . . 1 TRP H . 15515 1 2 . 1 1 2 2 TRP HA H 1 4.69 0.01 . 1 . . . . 1 TRP HA . 15515 1 3 . 1 1 2 2 TRP HB2 H 1 3.21 0.01 . 2 . . . . 1 TRP HB2 . 15515 1 4 . 1 1 2 2 TRP HB3 H 1 3.11 0.01 . 2 . . . . 1 TRP HB3 . 15515 1 5 . 1 1 2 2 TRP HD1 H 1 7.40 0.01 . 1 . . . . 1 TRP HD1 . 15515 1 6 . 1 1 2 2 TRP HE1 H 1 10.20 0.01 . 1 . . . . 1 TRP HE1 . 15515 1 7 . 1 1 2 2 TRP HE3 H 1 7.46 0.01 . 1 . . . . 1 TRP HE3 . 15515 1 8 . 1 1 2 2 TRP HZ2 H 1 7.19 0.01 . 4 . . . . 1 TRP HZ2 . 15515 1 9 . 1 1 2 2 TRP HZ3 H 1 7.36 0.01 . 4 . . . . 1 TRP HZ3 . 15515 1 10 . 1 1 3 3 DSG H H 1 8.07 0.01 . 1 . . . . 2 DSG H . 15515 1 11 . 1 1 3 3 DSG HA H 1 4.65 0.01 . 1 . . . . 2 DSG HA . 15515 1 12 . 1 1 3 3 DSG HB2 H 1 2.57 0.01 . 2 . . . . 2 DSG HB2 . 15515 1 13 . 1 1 3 3 DSG HD21 H 1 7.43 0.01 . 2 . . . . 2 DSG HD21 . 15515 1 14 . 1 1 3 3 DSG HD22 H 1 6.75 0.01 . 2 . . . . 2 DSG HD22 . 15515 1 15 . 1 1 4 4 ASP H H 1 8.09 0.01 . 1 . . . . 3 ASP H . 15515 1 16 . 1 1 4 4 ASP HA H 1 4.37 0.01 . 1 . . . . 3 ASP HA . 15515 1 17 . 1 1 4 4 ASP HB2 H 1 2.54 0.01 . 2 . . . . 3 ASP HB2 . 15515 1 18 . 1 1 4 4 ASP HB3 H 1 2.65 0.01 . 2 . . . . 3 ASP HB3 . 15515 1 19 . 1 1 5 5 THR H H 1 8.08 0.01 . 1 . . . . 4 THR H . 15515 1 20 . 1 1 5 5 THR HA H 1 4.52 0.01 . 1 . . . . 4 THR HA . 15515 1 21 . 1 1 5 5 THR HB H 1 5.39 0.01 . 1 . . . . 4 THR HB . 15515 1 22 . 1 1 5 5 THR HG21 H 1 1.10 0.01 . 1 . . . . 4 THR HG2 . 15515 1 23 . 1 1 5 5 THR HG22 H 1 1.10 0.01 . 1 . . . . 4 THR HG2 . 15515 1 24 . 1 1 5 5 THR HG23 H 1 1.10 0.01 . 1 . . . . 4 THR HG2 . 15515 1 25 . 1 1 6 6 GLY H H 1 8.30 0.01 . 1 . . . . 5 GLY H . 15515 1 26 . 1 1 6 6 GLY HA2 H 1 3.99 0.01 . 2 . . . . 5 GLY HA2 . 15515 1 27 . 1 1 6 6 GLY HA3 H 1 3.89 0.02 . 2 . . . . 5 GLY HA3 . 15515 1 28 . 1 1 7 7 ORN H H 1 8.09 0.01 . 1 . . . . 6 ORN H . 15515 1 29 . 1 1 7 7 ORN HA H 1 4.29 0.01 . 1 . . . . 6 ORN HA . 15515 1 30 . 1 1 7 7 ORN HB2 H 1 1.79 0.01 . 2 . . . . 6 ORN HB2 . 15515 1 31 . 1 1 7 7 ORN HB3 H 1 1.88 0.02 . 2 . . . . 6 ORN HB3 . 15515 1 32 . 1 1 7 7 ORN HG H 1 1.71 0.01 . 1 . . . . 6 ORN HG . 15515 1 33 . 1 1 8 8 ASP H H 1 8.31 0.01 . 1 . . . . 7 ASP H . 15515 1 34 . 1 1 8 8 ASP HA H 1 4.53 0.01 . 1 . . . . 7 ASP HA . 15515 1 35 . 1 1 8 8 ASP HB2 H 1 2.58 0.01 . 2 . . . . 7 ASP HB2 . 15515 1 36 . 1 1 8 8 ASP HB3 H 1 2.66 0.01 . 2 . . . . 7 ASP HB3 . 15515 1 37 . 1 1 9 9 DAL H H 1 8.26 0.01 . 1 . . . . 8 DAL H . 15515 1 38 . 1 1 9 9 DAL HA H 1 4.30 0.01 . 1 . . . . 8 DAL HA . 15515 1 39 . 1 1 9 9 DAL HB H 1 1.39 0.01 . 1 . . . . 8 DAL HB . 15515 1 40 . 1 1 10 10 ASP H H 1 7.85 0.01 . 1 . . . . 9 ASP H . 15515 1 41 . 1 1 10 10 ASP HA H 1 4.58 0.03 . 9 . . . . 9 ASP HA . 15515 1 42 . 1 1 10 10 ASP HB2 H 1 2.77 0.01 . 2 . . . . 9 ASP HB2 . 15515 1 43 . 1 1 10 10 ASP HB3 H 1 2.66 0.01 . 2 . . . . 9 ASP HB3 . 15515 1 44 . 1 1 11 11 GLY H H 1 8.23 0.01 . 1 . . . . 10 GLY H . 15515 1 45 . 1 1 11 11 GLY HA2 H 1 4.05 0.01 . 2 . . . . 10 GLY HA2 . 15515 1 46 . 1 1 11 11 GLY HA3 H 1 3.94 0.01 . 2 . . . . 10 GLY HA3 . 15515 1 47 . 1 1 12 12 DSN H H 1 8.38 0.01 . 1 . . . . 11 DSN H . 15515 1 48 . 1 1 12 12 DSN HA H 1 4.74 0.01 . 1 . . . . 11 DSN HA . 15515 1 49 . 1 1 12 12 DSN HB2 H 1 3.88 0.01 . 2 . . . . 11 DSN HB2 . 15515 1 50 . 1 1 13 13 MEG H H 1 8.03 0.01 . 1 . . . . 12 MEG H . 15515 1 51 . 1 1 13 13 MEG HA H 1 4.50 0.01 . 1 . . . . 12 MEG HA . 15515 1 52 . 1 1 13 13 MEG HB2 H 1 2.44 0.01 . 2 . . . . 12 MEG HB2 . 15515 1 53 . 1 1 13 13 MEG HG11 H 1 2.34 0.01 . 1 . . . . 12 MEG HG11 . 15515 1 54 . 1 1 13 13 MEG HG12 H 1 2.34 0.01 . 1 . . . . 12 MEG HG11 . 15515 1 55 . 1 1 13 13 MEG HG13 H 1 2.34 0.01 . 1 . . . . 12 MEG HG11 . 15515 1 56 . 1 1 13 13 MEG HG2 H 1 0.88 0.01 . 1 . . . . 12 MEG HG2 . 15515 1 57 . 1 1 14 14 KYN H H 1 8.44 0.02 . 1 . . . . 13 KYN H . 15515 1 58 . 1 1 14 14 KYN HA H 1 4.87 0.01 . 1 . . . . 13 KYN HA . 15515 1 59 . 1 1 14 14 KYN HB2 H 1 3.45 0.01 . 2 . . . . 13 KYN HB2 . 15515 1 60 . 1 1 14 14 KYN HB3 H 1 3.36 0.01 . 2 . . . . 13 KYN HB3 . 15515 1 61 . 1 1 14 14 KYN HE1 H 1 7.62 0.01 . 4 . . . . 13 KYN HE1 . 15515 1 62 . 1 1 14 14 KYN HE3 H 1 6.56 0.01 . 4 . . . . 13 KYN HE3 . 15515 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 8 15515 1 1 9 15515 1 2 61 15515 1 2 62 15515 1 stop_ save_