data_27572 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27572 _Entry.Title ; High-resolution NMR studies of antibiotics in cellular membranes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-06 _Entry.Accession_date 2018-08-06 _Entry.Last_release_date 2018-08-06 _Entry.Original_release_date 2018-08-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '1H, 15N and 13C chemical shifts of Nisin bound to Lipid II in lipid membranes.' _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.ORCID _Entry_author.Entry_ID 1 Joao Medeiros-Silva . . . . 27572 2 Shehrazade Jekhmane . . . . 27572 3 Alessandra 'Lucini Paioni' . . . . 27572 4 Katarzyna Gawarecka . . . . 27572 5 Marc Baldus . . . . 27572 6 Ewa Swiezewska . . . . 27572 7 Eefjan Breukink . . . . 27572 8 Markus Weingarth . . . . 27572 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Weingarth Group; Universiteit Utrecht' . 27572 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27572 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 27572 '15N chemical shifts' 33 27572 '1H chemical shifts' 61 27572 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-01-04 2018-08-06 update BMRB 'update entry citation' 27572 1 . . 2018-08-09 2018-08-06 original author 'original release' 27572 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27572 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30262913 _Citation.Full_citation . _Citation.Title ; High-resolution NMR studies of antibiotics in cellular membranes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 1 _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 3963 _Citation.Page_last 3963 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Joao Medeiros-Silva . . . . 27572 1 2 Shehrazade Jekhmane . . . . 27572 1 3 Alessandra 'Lucini Paioni' . . . . 27572 1 4 Katarzyna Gawarecka . . . . 27572 1 5 Marc Baldus . . . . 27572 1 6 Ewa Swiezewska . . . . 27572 1 7 Eefjan Breukink . . . . 27572 1 8 Markus Weingarth . . . . 27572 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Nisin 27572 1 'Solid-State NMR' 27572 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27572 _Assembly.ID 1 _Assembly.Name 'Nisin LipidII Pore' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 ; Nisin:Lipid II pores in lipid membranes. A stoichiometry of 8:4 Nis:LII units is assumed. ; _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 Nisin 1 $Nisin_Z A . yes native no no 1 Binder . 27572 1 2 'Lipid II' 2 $Lipid_II B . no native no no . Receptor . 27572 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 1WCO . . 'solution NMR' . 'Nisin:LII binding interface' 'This entry displays the 1:1 Nis:LII complex structure calculated in DMSO' 27572 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'The molecular complex forms pores in bacterial membranes, disrupting the membranes.' 27572 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nisin_Z _Entity.Sf_category entity _Entity.Sf_framecode Nisin_Z _Entity.Entry_ID 27572 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Nisin_Z _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IXXIXLCXPGCKXGALMGCN MKXAXCNCSIHVXK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The X referes to Dehydrobutyrine, Dehydroalanine, D-AlalineS and AlanineS (Lanthionine) and Aminobutyric acid and AlanineS (3-Methyllanthionine). The CYS residues 7, 11, 19, 26, 28 should be regarded as an alanine crosslinked via a sulfour atom. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Thioether bonds (-S-) instead of dissulfide bonds (-S=S-) are present.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt P29559 . NisZ . . . . . . . . . . . . . . 27572 1 2 yes Bactibase BAC049 . NisZ . . . . . . . . . . . . . . 27572 1 3 yes PDB 1WCO . . . . . . . . . . . . . . . . 27572 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Bacteriocin, antibiotic' 27572 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 . ILE . 27572 1 2 . DBU . 27572 1 3 . DAL . 27572 1 4 . ILE . 27572 1 5 . DHA . 27572 1 6 . LEU . 27572 1 7 . CYS . 27572 1 8 . ABU . 27572 1 9 . PRO . 27572 1 10 . GLY . 27572 1 11 . CYS . 27572 1 12 . LYS . 27572 1 13 . ABU . 27572 1 14 . GLY . 27572 1 15 . ALA . 27572 1 16 . LEU . 27572 1 17 . MET . 27572 1 18 . GLY . 27572 1 19 . CYS . 27572 1 20 . ASN . 27572 1 21 . MET . 27572 1 22 . LYS . 27572 1 23 . ABU . 27572 1 24 . ALA . 27572 1 25 . ABU . 27572 1 26 . CYS . 27572 1 27 . ASN . 27572 1 28 . CYS . 27572 1 29 . SER . 27572 1 30 . ILE . 27572 1 31 . HIS . 27572 1 32 . VAL . 27572 1 33 . DHA . 27572 1 34 . LYS . 27572 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 . ILE 1 1 27572 1 . DBU 2 2 27572 1 . DAL 3 3 27572 1 . ILE 4 4 27572 1 . DHA 5 5 27572 1 . LEU 6 6 27572 1 . CYS 7 7 27572 1 . ABU 8 8 27572 1 . PRO 9 9 27572 1 . GLY 10 10 27572 1 . CYS 11 11 27572 1 . LYS 12 12 27572 1 . ABU 13 13 27572 1 . GLY 14 14 27572 1 . ALA 15 15 27572 1 . LEU 16 16 27572 1 . MET 17 17 27572 1 . GLY 18 18 27572 1 . CYS 19 19 27572 1 . ASN 20 20 27572 1 . MET 21 21 27572 1 . LYS 22 22 27572 1 . ABU 23 23 27572 1 . ALA 24 24 27572 1 . ABU 25 25 27572 1 . CYS 26 26 27572 1 . ASN 27 27 27572 1 . CYS 28 28 27572 1 . SER 29 29 27572 1 . ILE 30 30 27572 1 . HIS 31 31 27572 1 . VAL 32 32 27572 1 . DHA 33 33 27572 1 . LYS 34 34 27572 1 stop_ save_ save_Lipid_II _Entity.Sf_category entity _Entity.Sf_framecode Lipid_II _Entity.Entry_ID 27572 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Lipid_II _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXAXKXX ; _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 yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1WCO . . . . . . . . . . . . . . . . 27572 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Bacteriocin, antibiotic' 27572 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NAG . 27572 2 2 . MUB . 27572 2 3 . ALA . 27572 2 4 . FGA . 27572 2 5 . LYS . 27572 2 6 . DAL . 27572 2 7 . DAL . 27572 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . NAG 1 1 27572 2 . MUB 2 2 27572 2 . ALA 3 3 27572 2 . FGA 4 4 27572 2 . LYS 5 5 27572 2 . DAL 6 6 27572 2 . DAL 7 7 27572 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 27572 _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 $Nisin_Z . 1358 organism . 'Lactococcus lactis' 'Lactococcus lactis' . . Bacteria . Lactococcus lactis 'NIZO 22186' . . . . . . . . . . nisZ . 27572 1 2 2 $Lipid_II . 384602 organism . 'Micrococcus Flavus' 'Micrococcus Flavus' . . Bacteria . Micrococcus Flavus 'DSM 1790' . . . . . . . . . . . . 27572 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 27572 _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 $Nisin_Z . 'purified from the natural source' 'Lactococcus lactis' . . . Lactococcus lactis 'NIZO 22186' . . . . . n.a. . . 'Extracted from bacterial growth medium' 27572 1 2 2 $Lipid_II . 'enzymatic semisynthesis' 'Micrococcus flavus' . . . Micrococcus flavus 'DSM 1790' . . . . . . . . 'Synthesised in isolated M. flavus cellular membranes' 27572 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 27572 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBU _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/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 27572 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 27572 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27572 DBU C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27572 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 27572 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 27572 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 27572 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 27572 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27572 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 . 27572 DBU CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 27572 DBU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 27572 DBU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 27572 DBU C C C C . C . . N 0 . . . 1 no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 27572 DBU O O O O . O . . N 0 . . . 1 no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 27572 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 27572 DBU H H H H . H . . N 0 . . . 1 no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 27572 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 27572 DBU HB HB HB 1HB . H . . N 0 . . . 1 no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 27572 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 27572 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 27572 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 27572 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 27572 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 . 27572 DBU 2 . SING N H no N 2 . 27572 DBU 3 . SING N H2 no N 3 . 27572 DBU 4 . DOUB CA CB no Z 4 . 27572 DBU 5 . SING CA C no N 5 . 27572 DBU 6 . SING CB CG no N 6 . 27572 DBU 7 . SING CB HB no N 7 . 27572 DBU 8 . SING CG HG1 no N 8 . 27572 DBU 9 . SING CG HG2 no N 9 . 27572 DBU 10 . SING CG HG3 no N 10 . 27572 DBU 11 . DOUB C O no N 11 . 27572 DBU 12 . SING C OXT no N 12 . 27572 DBU 13 . SING OXT HXT no N 13 . 27572 DBU stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 27572 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(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' _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27572 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27572 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27572 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 27572 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 27572 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 27572 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 27572 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 OEToolkits' 1.5.0 27572 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 27572 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 N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 27572 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 27572 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 27572 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 27572 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 27572 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 27572 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 27572 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 27572 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 27572 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 27572 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 27572 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 27572 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 27572 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 no N 1 . 27572 DAL 2 . SING N H no N 2 . 27572 DAL 3 . SING N H2 no N 3 . 27572 DAL 4 . SING CA CB no N 4 . 27572 DAL 5 . SING CA C no N 5 . 27572 DAL 6 . SING CA HA no N 6 . 27572 DAL 7 . SING CB HB1 no N 7 . 27572 DAL 8 . SING CB HB2 no N 8 . 27572 DAL 9 . SING CB HB3 no N 9 . 27572 DAL 10 . DOUB C O no N 10 . 27572 DAL 11 . SING C OXT no N 11 . 27572 DAL 12 . SING OXT HXT no N 12 . 27572 DAL stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 27572 _Chem_comp.ID DHA _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DHA _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) _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 Corina _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 . _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 27572 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27572 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 27572 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 27572 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 27572 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 27572 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 27572 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 27572 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27572 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 . N . . N 0 . . . 1 no no . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 27572 DHA CA CA CA CA . C . . N 0 . . . 1 no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 27572 DHA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 27572 DHA C C C C . C . . N 0 . . . 1 no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 27572 DHA O O O O . O . . N 0 . . . 1 no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 27572 DHA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 27572 DHA H H H HN1 . H . . N 0 . . . 1 no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 27572 DHA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 27572 DHA HB1 HB1 HB1 HB2 . H . . N 0 . . . 1 no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 27572 DHA HB2 HB2 HB2 HB3 . H . . N 0 . . . 1 no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 27572 DHA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 27572 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 . 27572 DHA 2 . SING N H no N 2 . 27572 DHA 3 . SING N H2 no N 3 . 27572 DHA 4 . DOUB CA CB no N 4 . 27572 DHA 5 . SING CA C no N 5 . 27572 DHA 6 . SING CB HB1 no N 6 . 27572 DHA 7 . SING CB HB2 no N 7 . 27572 DHA 8 . DOUB C O no N 8 . 27572 DHA 9 . SING C OXT no N 9 . 27572 DHA 10 . SING OXT HXT no N 10 . 27572 DHA stop_ save_ save_chem_comp_ABU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABU _Chem_comp.Entry_ID 27572 _Chem_comp.ID ABU _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-AMINO-BUTANOIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ABU _Chem_comp.PDB_code ABU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ABU _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'GAMMA(AMINO)-BUTYRIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QUR _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BTCSSZJGUNDROE-UHFFFAOYSA-N InChIKey InChI 1.03 27572 ABU C(CC(=O)O)CN SMILES 'OpenEye OEToolkits' 1.7.0 27572 ABU C(CC(=O)O)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 27572 ABU InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) InChI InChI 1.03 27572 ABU NCCCC(O)=O SMILES CACTVS 3.370 27572 ABU NCCCC(O)=O SMILES_CANONICAL CACTVS 3.370 27572 ABU O=C(O)CCCN SMILES ACDLabs 12.01 27572 ABU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '4-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 27572 ABU '4-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 27572 ABU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 13.246 . -18.712 . 19.165 . 3.318 0.347 -0.032 1 . 27572 ABU CA CA CA CA . C . . N 0 . . . 1 no no . . . . 12.063 . -19.105 . 18.351 . 2.177 -0.578 -0.010 2 . 27572 ABU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.695 . -20.569 . 18.523 . 0.872 0.221 -0.016 3 . 27572 ABU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.628 . -21.063 . 17.545 . -0.316 -0.743 0.006 4 . 27572 ABU CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.230 . -21.255 . 16.152 . -1.601 0.044 0.001 5 . 27572 ABU OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 12.260 . -21.917 . 15.994 . -1.570 1.252 -0.019 6 . 27572 ABU OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no yes . . . . 10.626 . -20.688 . 15.093 . -2.780 -0.596 0.018 7 . 27572 ABU H H H H . H . . N 0 . . . 1 no no . . . . 13.446 . -17.744 . 19.017 . 3.272 0.997 0.739 8 . 27572 ABU HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 13.051 . -18.868 . 20.133 . 4.192 -0.156 -0.028 9 . 27572 ABU HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 11.206 . -18.492 . 18.665 . 2.214 -1.220 -0.890 10 . 27572 ABU HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 12.296 . -18.927 . 17.291 . 2.224 -1.191 0.890 11 . 27572 ABU HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 12.604 . -21.168 . 18.365 . 0.836 0.863 0.864 12 . 27572 ABU HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.308 . -20.704 . 19.544 . 0.826 0.834 -0.916 13 . 27572 ABU HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 10.229 . -22.024 . 17.901 . -0.279 -1.385 -0.874 14 . 27572 ABU HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.818 . -20.321 . 17.489 . -0.269 -1.356 0.906 15 . 27572 ABU HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 11.114 . -20.891 . 14.304 . -3.578 -0.049 0.013 16 . 27572 ABU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27572 ABU 2 . SING N H no N 2 . 27572 ABU 3 . SING N HN2 no N 3 . 27572 ABU 4 . SING CA CB no N 4 . 27572 ABU 5 . SING CA HA1 no N 5 . 27572 ABU 6 . SING CA HA2 no N 6 . 27572 ABU 7 . SING CB CG no N 7 . 27572 ABU 8 . SING CB HB1 no N 8 . 27572 ABU 9 . SING CB HB2 no N 9 . 27572 ABU 10 . SING CG CD no N 10 . 27572 ABU 11 . SING CG HG1 no N 11 . 27572 ABU 12 . SING CG HG2 no N 12 . 27572 ABU 13 . DOUB CD OE1 no N 13 . 27572 ABU 14 . SING CD OE2 no N 14 . 27572 ABU 15 . SING OE2 HE2 no N 15 . 27572 ABU stop_ save_ save_chem_comp_DBB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBB _Chem_comp.Entry_ID 27572 _Chem_comp.ID DBB _Chem_comp.Provenance PDB _Chem_comp.Name 'D-ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DBB _Chem_comp.PDB_code DBB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-02-19 _Chem_comp.Modified_date 2015-02-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AA3 _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AJ1 _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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 27572 DBB CC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 27572 DBB CC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27572 DBB CC[CH](N)C(O)=O SMILES CACTVS 3.385 27572 DBB InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 InChI InChI 1.03 27572 DBB O=C(O)C(N)CC SMILES ACDLabs 12.01 27572 DBB QWCKQJZIFLGMSD-GSVOUGTGSA-N InChIKey InChI 1.03 27572 DBB 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-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 27572 DBB '(2R)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27572 DBB 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 . . . . 0.509 . -3.571 . 0.056 . 0.634 1.556 0.369 1 . 27572 DBB CA CA CA CA . C . . R 0 . . . 1 no no . . . . 1.376 . -4.454 . 0.879 . 0.310 0.125 0.428 2 . 27572 DBB C C C C . C . . N 0 . . . 1 no no . . . . 2.688 . -4.993 . 0.220 . -1.126 -0.083 0.022 3 . 27572 DBB O O O O . O . . N 0 . . . 1 no no . . . . 3.618 . -5.345 . 0.954 . -1.702 0.765 -0.617 4 . 27572 DBB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.654 . -3.558 . 2.132 . 1.226 -0.645 -0.525 5 . 27572 DBB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 0.409 . -3.428 . 3.048 . 2.674 -0.536 -0.041 6 . 27572 DBB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.768 . -5.110 . -1.124 . -1.766 -1.210 0.371 7 . 27572 DBB H H H H . H . . N 0 . . . 1 no no . . . . -0.291 . -3.297 . 0.590 . 0.506 1.918 -0.564 8 . 27572 DBB H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.023 . -2.757 . -0.214 . 0.087 2.079 1.037 9 . 27572 DBB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 0.785 . -5.321 . 1.210 . 0.456 -0.239 1.445 10 . 27572 DBB HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 2.475 . -4.005 . 2.712 . 0.928 -1.693 -0.548 11 . 27572 DBB HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 1.949 . -2.555 . 1.791 . 1.146 -0.222 -1.527 12 . 27572 DBB HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 0.653 . -2.792 . 3.911 . 2.971 0.512 -0.018 13 . 27572 DBB HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . -0.418 . -2.975 . 2.481 . 2.754 -0.959 0.961 14 . 27572 DBB HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 0.108 . -4.425 . 3.401 . 3.326 -1.085 -0.720 15 . 27572 DBB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 3.609 . -5.484 . -1.360 . -2.686 -1.298 0.088 16 . 27572 DBB 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 . 27572 DBB 2 . SING CA C no N 2 . 27572 DBB 3 . SING CA CB no N 3 . 27572 DBB 4 . DOUB C O no N 4 . 27572 DBB 5 . SING CB CG no N 5 . 27572 DBB 6 . SING C OXT no N 6 . 27572 DBB 7 . SING N H no N 7 . 27572 DBB 8 . SING N H1 no N 8 . 27572 DBB 9 . SING CA HA no N 9 . 27572 DBB 10 . SING CB HB2 no N 10 . 27572 DBB 11 . SING CB HB3 no N 11 . 27572 DBB 12 . SING CG HG1 no N 12 . 27572 DBB 13 . SING CG HG2 no N 13 . 27572 DBB 14 . SING CG HG3 no N 14 . 27572 DBB 15 . SING OXT HXT no N 15 . 27572 DBB stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 27572 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-02 _Chem_comp.Modified_date 2014-04-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 8PCH _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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 27572 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27572 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 27572 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 27572 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 27572 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 27572 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 27572 NAG 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-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 27572 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27572 NAG 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 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 27572 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 27572 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 27572 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 27572 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 27572 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 27572 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 27572 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 27572 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 27572 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 27572 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 27572 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 27572 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 27572 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 27572 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 27572 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 27572 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 27572 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 27572 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 27572 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 27572 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 27572 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 27572 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 27572 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 27572 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 27572 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 27572 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 27572 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 27572 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 27572 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 27572 NAG 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 C1 C2 no N 1 . 27572 NAG 2 . SING C1 O1 no N 2 . 27572 NAG 3 . SING C1 O5 no N 3 . 27572 NAG 4 . SING C1 H1 no N 4 . 27572 NAG 5 . SING C2 C3 no N 5 . 27572 NAG 6 . SING C2 N2 no N 6 . 27572 NAG 7 . SING C2 H2 no N 7 . 27572 NAG 8 . SING C3 C4 no N 8 . 27572 NAG 9 . SING C3 O3 no N 9 . 27572 NAG 10 . SING C3 H3 no N 10 . 27572 NAG 11 . SING C4 C5 no N 11 . 27572 NAG 12 . SING C4 O4 no N 12 . 27572 NAG 13 . SING C4 H4 no N 13 . 27572 NAG 14 . SING C5 C6 no N 14 . 27572 NAG 15 . SING C5 O5 no N 15 . 27572 NAG 16 . SING C5 H5 no N 16 . 27572 NAG 17 . SING C6 O6 no N 17 . 27572 NAG 18 . SING C6 H61 no N 18 . 27572 NAG 19 . SING C6 H62 no N 19 . 27572 NAG 20 . SING C7 C8 no N 20 . 27572 NAG 21 . SING C7 N2 no N 21 . 27572 NAG 22 . DOUB C7 O7 no N 22 . 27572 NAG 23 . SING C8 H81 no N 23 . 27572 NAG 24 . SING C8 H82 no N 24 . 27572 NAG 25 . SING C8 H83 no N 25 . 27572 NAG 26 . SING N2 HN2 no N 26 . 27572 NAG 27 . SING O1 HO1 no N 27 . 27572 NAG 28 . SING O3 HO3 no N 28 . 27572 NAG 29 . SING O4 HO4 no N 29 . 27572 NAG 30 . SING O6 HO6 no N 30 . 27572 NAG stop_ save_ save_chem_comp_MUB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MUB _Chem_comp.Entry_ID 27572 _Chem_comp.ID MUB _Chem_comp.Provenance PDB _Chem_comp.Name 'N-ACETYLMURAMIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MUB _Chem_comp.PDB_code MUB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MUB _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/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 'C11 H19 N O8' _Chem_comp.Formula_weight 293.270 _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 V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 27572 MUB C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27572 MUB C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27572 MUB C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 27572 MUB ; InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1 ; InChI InChI 1.03 27572 MUB MNLRQHMNZILYPY-MDMHTWEWSA-N InChIKey InChI 1.03 27572 MUB O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 27572 MUB 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-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27572 MUB 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 27572 MUB 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 C1 C1 . C . . S 0 . . . 1 no no . . . . -0.744 . 9.346 . -2.817 . 1.370 2.611 1.828 1 . 27572 MUB C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -0.305 . 10.579 . -3.591 . 1.297 1.601 0.676 2 . 27572 MUB C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -0.257 . 10.290 . -5.081 . 0.157 0.600 0.905 3 . 27572 MUB C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 0.439 . 8.944 . -5.283 . -1.154 1.294 1.291 4 . 27572 MUB C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -0.371 . 7.833 . -4.636 . -0.979 2.416 2.329 5 . 27572 MUB C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 0.516 . 6.858 . -3.884 . -0.872 1.912 3.767 6 . 27572 MUB C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -2.258 . 11.901 . -4.031 . 1.679 1.779 -1.778 7 . 27572 MUB C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -3.084 . 13.120 . -3.691 . 1.401 2.630 -2.973 8 . 27572 MUB C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . 1.631 . 11.693 . -4.967 . -0.056 -1.583 1.745 9 . 27572 MUB C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 2.932 . 10.928 . -5.153 . 0.888 -2.408 0.896 10 . 27572 MUB C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 1.694 . 13.023 . -4.221 . -0.272 -2.220 3.106 11 . 27572 MUB O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -1.711 . 9.690 . -1.887 . 2.406 3.552 1.554 12 . 27572 MUB O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 0.469 . 11.347 . -5.743 . 0.523 -0.304 1.947 13 . 27572 MUB O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 0.651 . 8.619 . -6.670 . -1.709 1.864 0.102 14 . 27572 MUB O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -1.322 . 8.373 . -3.693 . 0.119 3.275 1.999 15 . 27572 MUB O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -0.222 . 6.098 . -2.935 . -2.062 1.217 4.089 16 . 27572 MUB O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -2.763 . 10.998 . -4.697 . 2.329 0.748 -1.909 17 . 27572 MUB O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 3.086 . 9.857 . -4.396 . 0.394 -3.645 0.631 18 . 27572 MUB O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 3.844 . 11.436 . -5.804 . 1.983 -2.029 0.500 19 . 27572 MUB N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.164 . 11.712 . -3.327 . 1.148 2.270 -0.600 20 . 27572 MUB H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . 0.134 . 8.959 . -2.289 . 1.640 2.111 2.764 21 . 27572 MUB H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . 0.683 . 10.860 . -3.196 . 2.256 1.073 0.614 22 . 27572 MUB HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . -0.796 . 12.463 . -2.812 . 0.627 3.142 -0.630 23 . 27572 MUB H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -3.920 . 13.186 . -4.361 . 2.323 2.982 -3.463 24 . 27572 MUB H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . -2.454 . 13.993 . -3.787 . 0.844 2.089 -3.754 25 . 27572 MUB H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . -3.431 . 13.035 . -2.675 . 0.812 3.541 -2.776 26 . 27572 MUB H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -1.271 . 10.215 . -5.557 . 0.008 -0.001 0.000 27 . 27572 MUB H9 H9 H9 9H . H . . N 0 . . . 1 no no . . . . 1.140 . 10.966 . -4.250 . -1.004 -1.446 1.214 28 . 27572 MUB H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 1.329 . 13.821 . -4.870 . 0.300 -3.150 3.198 29 . 27572 MUB H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 2.698 . 13.222 . -3.966 . -1.327 -2.480 3.245 30 . 27572 MUB H113 H113 H113 3H11 . H . . N 0 . . . 0 no no . . . . 1.104 . 12.949 . -3.310 . 0.032 -1.554 3.920 31 . 27572 MUB H4A H4A H4A 4H . H . . N 0 . . . 1 no no . . . . 1.417 . 9.225 . -4.828 . -1.881 0.562 1.662 32 . 27572 MUB H5 H5 H5 5H . H . . N 0 . . . 1 no no . . . . -0.901 . 7.247 . -5.403 . -1.866 3.059 2.290 33 . 27572 MUB H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 1.390 . 7.316 . -3.397 . -0.750 2.754 4.447 34 . 27572 MUB H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 0.937 . 6.230 . -4.710 . -0.023 1.235 3.861 35 . 27572 MUB HO6 HO6 HO6 6HO . H . . N 0 . . . 1 no no . . . . -0.679 . 6.623 . -2.264 . -2.491 1.705 4.813 36 . 27572 MUB H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 1.084 . 7.782 . -6.795 . -1.965 1.121 -0.466 37 . 27572 MUB H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 3.899 . 9.379 . -4.512 . 0.979 -4.221 0.095 38 . 27572 MUB HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -1.985 . 8.920 . -1.403 . 3.054 3.094 0.997 39 . 27572 MUB 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 C1 C2 no N 1 . 27572 MUB 2 . SING C2 C3 no N 2 . 27572 MUB 3 . SING C3 C4 no N 3 . 27572 MUB 4 . SING C4 C5 no N 4 . 27572 MUB 5 . SING C5 C6 no N 5 . 27572 MUB 6 . SING C7 C8 no N 6 . 27572 MUB 7 . SING C9 C10 no N 7 . 27572 MUB 8 . SING C9 C11 no N 8 . 27572 MUB 9 . SING C1 O1 no N 9 . 27572 MUB 10 . SING C3 O3 no N 10 . 27572 MUB 11 . SING C9 O3 no N 11 . 27572 MUB 12 . SING C4 O4 no N 12 . 27572 MUB 13 . SING C1 O5 no N 13 . 27572 MUB 14 . SING C5 O5 no N 14 . 27572 MUB 15 . SING C6 O6 no N 15 . 27572 MUB 16 . DOUB C7 O7 no N 16 . 27572 MUB 17 . SING C10 O11 no N 17 . 27572 MUB 18 . DOUB C10 O10 no N 18 . 27572 MUB 19 . SING C2 N2 no N 19 . 27572 MUB 20 . SING C7 N2 no N 20 . 27572 MUB 21 . SING C1 H1 no N 21 . 27572 MUB 22 . SING C2 H2 no N 22 . 27572 MUB 23 . SING N2 HN2 no N 23 . 27572 MUB 24 . SING C8 H81 no N 24 . 27572 MUB 25 . SING C8 H82 no N 25 . 27572 MUB 26 . SING C8 H83 no N 26 . 27572 MUB 27 . SING C3 H3 no N 27 . 27572 MUB 28 . SING C9 H9 no N 28 . 27572 MUB 29 . SING C11 H111 no N 29 . 27572 MUB 30 . SING C11 H112 no N 30 . 27572 MUB 31 . SING C11 H113 no N 31 . 27572 MUB 32 . SING C4 H4A no N 32 . 27572 MUB 33 . SING C5 H5 no N 33 . 27572 MUB 34 . SING C6 H61 no N 34 . 27572 MUB 35 . SING C6 H62 no N 35 . 27572 MUB 36 . SING O6 HO6 no N 36 . 27572 MUB 37 . SING O4 H4 no N 37 . 27572 MUB 38 . SING O11 H1' no N 38 . 27572 MUB 39 . SING O1 HO1 no N 39 . 27572 MUB stop_ save_ save_chem_comp_FGA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FGA _Chem_comp.Entry_ID 27572 _Chem_comp.ID FGA _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-D-GLUTAMIC ACID' _Chem_comp.Type 'D-GAMMA-PEPTIDE, C-DELTA LINKING' _Chem_comp.BMRB_code FGA _Chem_comp.PDB_code FGA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code FGA _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/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 'D-GLUTAMIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 . _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(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 27572 FGA C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 27572 FGA InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 27572 FGA N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 27572 FGA N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 27572 FGA O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 27572 FGA WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 27572 FGA 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-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 27572 FGA 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 27572 FGA 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 . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 27572 FGA CA CA CA CA . C . . R 0 . . . 1 no no . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 27572 FGA C C C C . C . . N 0 . . . 1 no no . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 27572 FGA O O O O . O . . N 0 . . . 1 no no . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 27572 FGA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 27572 FGA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 27572 FGA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 27572 FGA OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 27572 FGA OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no yes . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 27572 FGA OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 27572 FGA H H H H . H . . N 0 . . . 1 no no . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 27572 FGA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 27572 FGA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 27572 FGA HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 27572 FGA HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 27572 FGA HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 27572 FGA HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 27572 FGA HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 27572 FGA HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 27572 FGA 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 . 27572 FGA 2 . SING N H no N 2 . 27572 FGA 3 . SING N H2 no N 3 . 27572 FGA 4 . SING CA C no N 4 . 27572 FGA 5 . SING CA CB no N 5 . 27572 FGA 6 . SING CA HA no N 6 . 27572 FGA 7 . DOUB C O no N 7 . 27572 FGA 8 . SING C OXT no N 8 . 27572 FGA 9 . SING CB CG no N 9 . 27572 FGA 10 . SING CB HB2 no N 10 . 27572 FGA 11 . SING CB HB3 no N 11 . 27572 FGA 12 . SING CG CD no N 12 . 27572 FGA 13 . SING CG HG2 no N 13 . 27572 FGA 14 . SING CG HG3 no N 14 . 27572 FGA 15 . DOUB CD OE1 no N 15 . 27572 FGA 16 . SING CD OE2 no N 16 . 27572 FGA 17 . SING OE2 HE2 no N 17 . 27572 FGA 18 . SING OXT HXT no N 18 . 27572 FGA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27572 _Sample.ID 1 _Sample.Type liposome _Sample.Sub_type . _Sample.Details 'DOPC liposomes' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Buffer, H2O 100%' _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 'Nisin Z' '[U-98% 13C; U-98% 15N]' . . 1 $Nisin_Z . . 150 . . nmol . . . . 27572 1 2 'Lipid II' 'natural abundance' . . 2 $Lipid_II . . 75 . . nmol . . . . 27572 1 3 DOPC 'natural abundance' . . . . . . 1875 . . nmol . . . . 27572 1 4 TRIS 'natural abundance' . . . . . . 15 . . mM . . . . 27572 1 5 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27572 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 27572 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Samples measured with a 1.3mm rotor at 60 kHz MAS and 3.2mm rotor at 17 kHz MAS. Cooling was employed to achieve desired temperature. ; 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' 65 . mM 27572 1 pH 7.0 . pH 27572 1 temperature 290 . K 27572 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27572 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27572 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27572 1 'data analysis' 27572 1 processing 27572 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27572 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 1.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27572 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27572 2 'data analysis' 27572 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_950_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 950_MHz _NMR_spectrometer.Entry_ID 27572 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped for solid-state applications' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 27572 _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 1 950_MHz Bruker Avance . 950 'Equipped for solid-state applications' . . 27572 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 27572 _Experiment_list.ID 1 _Experiment_list.Details 'Solid-state NMR, dipolar-based experiments' 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 NH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27572 1 2 '2D CH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27572 1 3 '2D CC' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27572 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27572 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27572 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27572 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 27572 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 Adamantane 'methylene carbons' . . . . ppm 31.48 external direct 1 . . . . . 27572 1 H 1 water protons . . . . ppm 4.8 internal direct 1 . . . . . 27572 1 N 15 Histidine nitrogen . . . . ppm 175.17 external direct 1 . . . . . 27572 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 27572 _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 'FID resolution. On specific cases, line-broadening effects' _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 NH' . . . 27572 1 2 '2D CH' . . . 27572 1 3 '2D CC' . . . 27572 1 6 '3D HN(CO)CA' . . . 27572 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 . . 27572 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ILE H H 1 8.05 0.03 . 1 . . . . . 1 ILE H . 27572 1 2 . 1 1 1 1 ILE HA H 1 4.59 0.03 . 1 . . . . . 1 ILE HA . 27572 1 3 . 1 1 1 1 ILE C C 13 170.6 0.3 . 1 . . . . . 1 ILE C . 27572 1 4 . 1 1 1 1 ILE CA C 13 61.12 0.3 . 1 . . . . . 1 ILE CA . 27572 1 5 . 1 1 1 1 ILE CB C 13 35.68 0.3 . 1 . . . . . 1 ILE CB . 27572 1 6 . 1 1 1 1 ILE CG1 C 13 26.56 0.3 . 1 . . . . . 1 ILE CG1 . 27572 1 7 . 1 1 1 1 ILE CG2 C 13 16.8 0.3 . 1 . . . . . 1 ILE CG2 . 27572 1 8 . 1 1 1 1 ILE CD1 C 13 13.83 0.3 . 1 . . . . . 1 ILE CD1 . 27572 1 9 . 1 1 1 1 ILE N N 15 39.8 0.5 . 1 . . . . . 1 ILE N . 27572 1 10 . 1 1 2 2 DBU H H 1 12.85 0.03 . 1 . . . . . 2 DHB H . 27572 1 11 . 1 1 2 2 DBU C C 13 166.9 0.3 . 1 . . . . . 2 DHB C . 27572 1 12 . 1 1 2 2 DBU CA C 13 131.1 0.3 . 1 . . . . . 2 DHB CA . 27572 1 13 . 1 1 2 2 DBU CB C 13 134.5 0.3 . 1 . . . . . 2 DHB CB . 27572 1 14 . 1 1 2 2 DBU CG C 13 16.03 0.3 . 1 . . . . . 2 DHB CG . 27572 1 15 . 1 1 2 2 DBU N N 15 136.6 0.5 . 1 . . . . . 2 DHB N . 27572 1 16 . 1 1 3 3 DAL H H 1 7.65 0.03 . 1 . . . . . 3 DALA H . 27572 1 17 . 1 1 3 3 DAL HA H 1 5.8 0.03 . 1 . . . . . 3 DALA HA . 27572 1 18 . 1 1 3 3 DAL C C 13 174.2 0.3 . 1 . . . . . 3 DALA C . 27572 1 19 . 1 1 3 3 DAL CA C 13 56.13 0.3 . 1 . . . . . 3 DALA CA . 27572 1 20 . 1 1 3 3 DAL CB C 13 37.2 0.3 . 1 . . . . . 3 DALA CB . 27572 1 21 . 1 1 3 3 DAL N N 15 113.5 0.5 . 1 . . . . . 3 DALA N . 27572 1 22 . 1 1 4 4 ILE H H 1 8.83 0.03 . 1 . . . . . 4 ILE H . 27572 1 23 . 1 1 4 4 ILE HA H 1 4.16 0.03 . 1 . . . . . 4 ILE HA . 27572 1 24 . 1 1 4 4 ILE C C 13 174.3 0.3 . 1 . . . . . 4 ILE C . 27572 1 25 . 1 1 4 4 ILE CA C 13 63.3 0.3 . 1 . . . . . 4 ILE CA . 27572 1 26 . 1 1 4 4 ILE CB C 13 38.34 0.3 . 1 . . . . . 4 ILE CB . 27572 1 27 . 1 1 4 4 ILE CG1 C 13 27.65 0.3 . 1 . . . . . 4 ILE CG1 . 27572 1 28 . 1 1 4 4 ILE CG2 C 13 18.16 0.3 . 1 . . . . . 4 ILE CG2 . 27572 1 29 . 1 1 4 4 ILE CD1 C 13 12.67 0.3 . 1 . . . . . 4 ILE CD1 . 27572 1 30 . 1 1 4 4 ILE N N 15 119.1 0.5 . 1 . . . . . 4 ILE N . 27572 1 31 . 1 1 5 5 DHA H H 1 8.28 0.03 . 1 . . . . . 5 DHA H . 27572 1 32 . 1 1 5 5 DHA C C 13 167.3 0.3 . 1 . . . . . 5 DHA C . 27572 1 33 . 1 1 5 5 DHA CA C 13 134.6 0.3 . 1 . . . . . 5 DHA CA . 27572 1 34 . 1 1 5 5 DHA CB C 13 107.8 0.3 . 1 . . . . . 5 DHA CB . 27572 1 35 . 1 1 5 5 DHA N N 15 120.73 0.5 . 1 . . . . . 5 DHA N . 27572 1 36 . 1 1 6 6 LEU H H 1 10.85 0.03 . 1 . . . . . 6 LEU H . 27572 1 37 . 1 1 6 6 LEU HA H 1 4.15 0.15 . 1 . . . . . 6 LEU HA . 27572 1 38 . 1 1 6 6 LEU C C 13 175.8 0.3 . 1 . . . . . 6 LEU C . 27572 1 39 . 1 1 6 6 LEU CA C 13 55.01 0.3 . 1 . . . . . 6 LEU CA . 27572 1 40 . 1 1 6 6 LEU CB C 13 38.68 0.3 . 1 . . . . . 6 LEU CB . 27572 1 41 . 1 1 6 6 LEU CG C 13 27.2 0.3 . 1 . . . . . 6 LEU CG . 27572 1 42 . 1 1 6 6 LEU CD1 C 13 26.37 0.3 . 2 . . . . . 6 LEU CD1 . 27572 1 43 . 1 1 6 6 LEU CD2 C 13 24.11 0.3 . 2 . . . . . 6 LEU CD2 . 27572 1 44 . 1 1 6 6 LEU N N 15 116.7 0.5 . 1 . . . . . 6 LEU N . 27572 1 45 . 1 1 7 7 CYS H H 1 7.95 0.03 . 1 . . . . . 7 ALAS H . 27572 1 46 . 1 1 7 7 CYS HA H 1 5.43 0.03 . 1 . . . . . 7 ALAS HA . 27572 1 47 . 1 1 7 7 CYS C C 13 172.9 0.3 . 1 . . . . . 7 ALAS C . 27572 1 48 . 1 1 7 7 CYS CA C 13 53.9 0.3 . 1 . . . . . 7 ALAS CA . 27572 1 49 . 1 1 7 7 CYS CB C 13 38.63 0.3 . 1 . . . . . 7 ALAS CB . 27572 1 50 . 1 1 7 7 CYS N N 15 116.5 0.5 . 1 . . . . . 7 ALAS N . 27572 1 51 . 1 1 8 8 ABU H H 1 9.55 0.03 . 1 . . . . . 8 ABU H . 27572 1 52 . 1 1 8 8 ABU HA H 1 5.05 0.03 . 1 . . . . . 8 ABU HA . 27572 1 53 . 1 1 8 8 ABU C C 13 175.6 0.3 . 1 . . . . . 8 ABU C . 27572 1 54 . 1 1 8 8 ABU CA C 13 59 0.3 . 1 . . . . . 8 ABU CA . 27572 1 55 . 1 1 8 8 ABU CB C 13 49.1 0.3 . 1 . . . . . 8 ABU CB . 27572 1 56 . 1 1 8 8 ABU CG C 13 24 0.3 . 1 . . . . . 8 ABU CG . 27572 1 57 . 1 1 8 8 ABU N N 15 104.5 0.5 . 1 . . . . . 8 ABU N . 27572 1 58 . 1 1 9 9 PRO HA H 1 4.61 0.03 . 1 . . . . . 9 PRO HA . 27572 1 59 . 1 1 9 9 PRO C C 13 177.3 0.3 . 1 . . . . . 9 PRO C . 27572 1 60 . 1 1 9 9 PRO CA C 13 66.61 0.3 . 1 . . . . . 9 PRO CA . 27572 1 61 . 1 1 9 9 PRO CB C 13 31.66 0.3 . 1 . . . . . 9 PRO CB . 27572 1 62 . 1 1 9 9 PRO CG C 13 27.58 0.3 . 1 . . . . . 9 PRO CG . 27572 1 63 . 1 1 9 9 PRO CD C 13 50.75 0.3 . 1 . . . . . 9 PRO CD . 27572 1 64 . 1 1 9 9 PRO N N 15 138.3 0.5 . 1 . . . . . 9 PRO N . 27572 1 65 . 1 1 10 10 GLY H H 1 9.49 0.03 . 1 . . . . . 10 GLY H . 27572 1 66 . 1 1 10 10 GLY HA2 H 1 4.25 0.25 . 2 . . . . . 10 GLY HA2 . 27572 1 67 . 1 1 10 10 GLY HA3 H 1 4.25 0.25 . 2 . . . . . 10 GLY HA3 . 27572 1 68 . 1 1 10 10 GLY C C 13 171.6 0.3 . 1 . . . . . 10 GLY C . 27572 1 69 . 1 1 10 10 GLY CA C 13 44.7 0.3 . 1 . . . . . 10 GLY CA . 27572 1 70 . 1 1 10 10 GLY N N 15 104.6 0.5 . 1 . . . . . 10 GLY N . 27572 1 71 . 1 1 11 11 CYS H H 1 7.05 0.03 . 1 . . . . . 11 ALAS H . 27572 1 72 . 1 1 11 11 CYS HA H 1 4.15 0.03 . 1 . . . . . 11 ALAS HA . 27572 1 73 . 1 1 11 11 CYS C C 13 177.5 0.3 . 1 . . . . . 11 ALAS C . 27572 1 74 . 1 1 11 11 CYS CA C 13 55.1 0.3 . 1 . . . . . 11 ALAS CA . 27572 1 75 . 1 1 11 11 CYS CB C 13 38.8 0.3 . 1 . . . . . 11 ALAS CB . 27572 1 76 . 1 1 11 11 CYS N N 15 113.8 0.5 . 1 . . . . . 11 ALAS N . 27572 1 77 . 1 1 12 12 LYS H H 1 9.05 0.03 . 1 . . . . . 12 LYS H . 27572 1 78 . 1 1 12 12 LYS HA H 1 4.5 0.1 . 1 . . . . . 12 LYS HA . 27572 1 79 . 1 1 12 12 LYS C C 13 177.7 0.3 . 1 . . . . . 12 LYS C . 27572 1 80 . 1 1 12 12 LYS CA C 13 58.73 0.3 . 1 . . . . . 12 LYS CA . 27572 1 81 . 1 1 12 12 LYS CB C 13 31.14 0.3 . 1 . . . . . 12 LYS CB . 27572 1 82 . 1 1 12 12 LYS CG C 13 26.02 0.3 . 1 . . . . . 12 LYS CG . 27572 1 83 . 1 1 12 12 LYS CD C 13 29.56 0.3 . 1 . . . . . 12 LYS CD . 27572 1 84 . 1 1 12 12 LYS CE C 13 41.59 0.3 . 1 . . . . . 12 LYS CE . 27572 1 85 . 1 1 12 12 LYS N N 15 123.8 0.5 . 1 . . . . . 12 LYS N . 27572 1 86 . 1 1 13 13 ABU H H 1 8.32 0.03 . 1 . . . . . 13 ABU H . 27572 1 87 . 1 1 13 13 ABU HA H 1 4.72 0.03 . 1 . . . . . 13 ABU HA . 27572 1 88 . 1 1 13 13 ABU C C 13 174.3 0.3 . 1 . . . . . 13 ABU C . 27572 1 89 . 1 1 13 13 ABU CA C 13 61.87 0.3 . 1 . . . . . 13 ABU CA . 27572 1 90 . 1 1 13 13 ABU CB C 13 43.93 0.3 . 1 . . . . . 13 ABU CB . 27572 1 91 . 1 1 13 13 ABU CG C 13 22.96 0.3 . 1 . . . . . 13 ABU CG . 27572 1 92 . 1 1 13 13 ABU N N 15 115.9 0.5 . 1 . . . . . 13 ABU N . 27572 1 93 . 1 1 14 14 GLY H H 1 7.64 0.03 . 1 . . . . . 14 GLY H . 27572 1 94 . 1 1 14 14 GLY HA2 H 1 4.25 0.25 . 2 . . . . . 14 GLY HA2 . 27572 1 95 . 1 1 14 14 GLY HA3 H 1 4.25 0.25 . 2 . . . . . 14 GLY HA3 . 27572 1 96 . 1 1 14 14 GLY C C 13 176.15 0.3 . 1 . . . . . 14 GLY C . 27572 1 97 . 1 1 14 14 GLY CA C 13 45.15 0.3 . 1 . . . . . 14 GLY CA . 27572 1 98 . 1 1 14 14 GLY N N 15 105.4 0.5 . 1 . . . . . 14 GLY N . 27572 1 99 . 1 1 15 15 ALA H H 1 7.97 0.03 . 1 . . . . . 15 ALA H . 27572 1 100 . 1 1 15 15 ALA HA H 1 4.15 0.03 . 1 . . . . . 15 ALA HA . 27572 1 101 . 1 1 15 15 ALA C C 13 180 0.3 . 1 . . . . . 15 ALA C . 27572 1 102 . 1 1 15 15 ALA CA C 13 55.01 0.3 . 1 . . . . . 15 ALA CA . 27572 1 103 . 1 1 15 15 ALA CB C 13 19.66 0.3 . 1 . . . . . 15 ALA CB . 27572 1 104 . 1 1 15 15 ALA N N 15 117.3 0.5 . 1 . . . . . 15 ALA N . 27572 1 105 . 1 1 16 16 LEU H H 1 8.49 0.03 . 1 . . . . . 16 LEU H . 27572 1 106 . 1 1 16 16 LEU HA H 1 4.2 0.03 . 1 . . . . . 16 LEU HA . 27572 1 107 . 1 1 16 16 LEU C C 13 176.1 0.3 . 1 . . . . . 16 LEU C . 27572 1 108 . 1 1 16 16 LEU CA C 13 57.8 0.3 . 1 . . . . . 16 LEU CA . 27572 1 109 . 1 1 16 16 LEU CB C 13 40.76 0.3 . 1 . . . . . 16 LEU CB . 27572 1 110 . 1 1 16 16 LEU CG C 13 27.52 0.3 . 1 . . . . . 16 LEU CG . 27572 1 111 . 1 1 16 16 LEU CD1 C 13 25.85 0.3 . 2 . . . . . 16 LEU CD1 . 27572 1 112 . 1 1 16 16 LEU CD2 C 13 23.51 0.3 . 2 . . . . . 16 LEU CD2 . 27572 1 113 . 1 1 16 16 LEU N N 15 114.6 0.5 . 1 . . . . . 16 LEU N . 27572 1 114 . 1 1 17 17 MET H H 1 8.25 0.03 . 1 . . . . . 17 MET H . 27572 1 115 . 1 1 17 17 MET HA H 1 4.2 0.03 . 1 . . . . . 17 MET HA . 27572 1 116 . 1 1 17 17 MET C C 13 176.5 0.3 . 1 . . . . . 17 MET C . 27572 1 117 . 1 1 17 17 MET CA C 13 57.8 0.3 . 1 . . . . . 17 MET CA . 27572 1 118 . 1 1 17 17 MET CB C 13 36.34 0.3 . 1 . . . . . 17 MET CB . 27572 1 119 . 1 1 17 17 MET CG C 13 31.43 0.3 . 1 . . . . . 17 MET CG . 27572 1 120 . 1 1 17 17 MET CE C 13 18.2 0.3 . 1 . . . . . 17 MET CE . 27572 1 121 . 1 1 17 17 MET N N 15 115.3 0.5 . 1 . . . . . 17 MET N . 27572 1 122 . 1 1 18 18 GLY H H 1 8.14 0.03 . 1 . . . . . 18 GLY H . 27572 1 123 . 1 1 18 18 GLY HA2 H 1 4.12 0.03 . 2 . . . . . 18 GLY HA2 . 27572 1 124 . 1 1 18 18 GLY HA3 H 1 4.12 0.03 . 2 . . . . . 18 GLY HA3 . 27572 1 125 . 1 1 18 18 GLY C C 13 174.26 0.3 . 1 . . . . . 18 GLY C . 27572 1 126 . 1 1 18 18 GLY CA C 13 44.8 0.3 . 1 . . . . . 18 GLY CA . 27572 1 127 . 1 1 18 18 GLY N N 15 101.2 0.5 . 1 . . . . . 18 GLY N . 27572 1 128 . 1 1 19 19 CYS H H 1 7.05 0.03 . 1 . . . . . 19 ALAS H . 27572 1 129 . 1 1 19 19 CYS HA H 1 5.35 0.15 . 1 . . . . . 19 ALAS HA . 27572 1 130 . 1 1 19 19 CYS C C 13 173.7 0.3 . 1 . . . . . 19 ALAS C . 27572 1 131 . 1 1 19 19 CYS CA C 13 54.06 0.3 . 1 . . . . . 19 ALAS CA . 27572 1 132 . 1 1 19 19 CYS CB C 13 36.5 0.3 . 1 . . . . . 19 ALAS CB . 27572 1 133 . 1 1 19 19 CYS N N 15 117.9 0.5 . 1 . . . . . 19 ALAS N . 27572 1 134 . 1 1 20 20 ASN H H 1 9.3 0.03 . 1 . . . . . 20 ASN H . 27572 1 135 . 1 1 20 20 ASN HA H 1 4.75 0.25 . 1 . . . . . 20 ASN HA . 27572 1 136 . 1 1 20 20 ASN C C 13 173.6 0.3 . 1 . . . . . 20 ASN C . 27572 1 137 . 1 1 20 20 ASN CA C 13 56.59 0.3 . 1 . . . . . 20 ASN CA . 27572 1 138 . 1 1 20 20 ASN CB C 13 34.63 0.3 . 1 . . . . . 20 ASN CB . 27572 1 139 . 1 1 20 20 ASN CG C 13 177 0.3 . 1 . . . . . 20 ASN CG . 27572 1 140 . 1 1 20 20 ASN N N 15 120.8 0.5 . 1 . . . . . 20 ASN N . 27572 1 141 . 1 1 21 21 MET H H 1 8.36 0.03 . 1 . . . . . 21 MET H . 27572 1 142 . 1 1 21 21 MET HA H 1 5.2 0.03 . 1 . . . . . 21 MET HA . 27572 1 143 . 1 1 21 21 MET C C 13 176.9 0.3 . 1 . . . . . 21 MET C . 27572 1 144 . 1 1 21 21 MET CA C 13 52 0.3 . 1 . . . . . 21 MET CA . 27572 1 145 . 1 1 21 21 MET CB C 13 30 0.3 . 1 . . . . . 21 MET CB . 27572 1 146 . 1 1 21 21 MET CG C 13 32.3 0.3 . 1 . . . . . 21 MET CG . 27572 1 147 . 1 1 21 21 MET CE C 13 17.25 0.3 . 1 . . . . . 21 MET CE . 27572 1 148 . 1 1 21 21 MET N N 15 111.85 0.5 . 1 . . . . . 21 MET N . 27572 1 149 . 1 1 22 22 LYS H H 1 7.33 0.03 . 1 . . . . . 22 LYS H . 27572 1 150 . 1 1 22 22 LYS HA H 1 4.5 0.1 . 1 . . . . . 22 LYS HA . 27572 1 151 . 1 1 22 22 LYS C C 13 176.6 0.3 . 1 . . . . . 22 LYS C . 27572 1 152 . 1 1 22 22 LYS CA C 13 58.73 0.3 . 1 . . . . . 22 LYS CA . 27572 1 153 . 1 1 22 22 LYS CB C 13 32.73 0.3 . 1 . . . . . 22 LYS CB . 27572 1 154 . 1 1 22 22 LYS CG C 13 24.53 0.3 . 1 . . . . . 22 LYS CG . 27572 1 155 . 1 1 22 22 LYS CD C 13 30.08 0.3 . 1 . . . . . 22 LYS CD . 27572 1 156 . 1 1 22 22 LYS CE C 13 42.01 0.3 . 1 . . . . . 22 LYS CE . 27572 1 157 . 1 1 22 22 LYS N N 15 124.8 0.5 . 1 . . . . . 22 LYS N . 27572 1 158 . 1 1 23 23 ABU H H 1 9.4 0.03 . 1 . . . . . 23 ABU H . 27572 1 159 . 1 1 23 23 ABU HA H 1 5.11 0.03 . 1 . . . . . 23 ABU HA . 27572 1 160 . 1 1 23 23 ABU C C 13 176.8 0.3 . 1 . . . . . 23 ABU C . 27572 1 161 . 1 1 23 23 ABU CA C 13 60.8 0.3 . 1 . . . . . 23 ABU CA . 27572 1 162 . 1 1 23 23 ABU CB C 13 50.5 0.3 . 1 . . . . . 23 ABU CB . 27572 1 163 . 1 1 23 23 ABU CG C 13 23.35 0.3 . 1 . . . . . 23 ABU CG . 27572 1 164 . 1 1 23 23 ABU N N 15 121 0.5 . 1 . . . . . 23 ABU N . 27572 1 165 . 1 1 24 24 ALA H H 1 8.41 0.03 . 1 . . . . . 24 ALA H . 27572 1 166 . 1 1 24 24 ALA HA H 1 3.9 0.03 . 1 . . . . . 24 ALA HA . 27572 1 167 . 1 1 24 24 ALA C C 13 179 0.3 . 1 . . . . . 24 ALA C . 27572 1 168 . 1 1 24 24 ALA CA C 13 53.5 0.3 . 1 . . . . . 24 ALA CA . 27572 1 169 . 1 1 24 24 ALA CB C 13 17.97 0.3 . 1 . . . . . 24 ALA CB . 27572 1 170 . 1 1 24 24 ALA N N 15 126.1 0.5 . 1 . . . . . 24 ALA N . 27572 1 171 . 1 1 25 25 ABU H H 1 9.05 0.03 . 1 . . . . . 25 ABU H . 27572 1 172 . 1 1 25 25 ABU HA H 1 4.76 0.03 . 1 . . . . . 25 ABU HA . 27572 1 173 . 1 1 25 25 ABU C C 13 176.7 0.3 . 1 . . . . . 25 ABU C . 27572 1 174 . 1 1 25 25 ABU CA C 13 63.5 0.3 . 1 . . . . . 25 ABU CA . 27572 1 175 . 1 1 25 25 ABU CB C 13 46.85 0.3 . 1 . . . . . 25 ABU CB . 27572 1 176 . 1 1 25 25 ABU CG C 13 23.35 0.3 . 1 . . . . . 25 ABU CG . 27572 1 177 . 1 1 25 25 ABU N N 15 114.7 0.5 . 1 . . . . . 25 ABU N . 27572 1 178 . 1 1 26 26 CYS H H 1 9 0.03 . 1 . . . . . 26 ALAS H . 27572 1 179 . 1 1 26 26 CYS HA H 1 5.32 0.03 . 1 . . . . . 26 ALAS HA . 27572 1 180 . 1 1 26 26 CYS C C 13 173.9 0.3 . 1 . . . . . 26 ALAS C . 27572 1 181 . 1 1 26 26 CYS CA C 13 59.7 0.3 . 1 . . . . . 26 ALAS CA . 27572 1 182 . 1 1 26 26 CYS CB C 13 41.5 0.3 . 1 . . . . . 26 ALAS CB . 27572 1 183 . 1 1 26 26 CYS N N 15 123.6 0.5 . 1 . . . . . 26 ALAS N . 27572 1 184 . 1 1 27 27 ASN H H 1 8 0.03 . 1 . . . . . 27 ASN H . 27572 1 185 . 1 1 27 27 ASN HA H 1 5.25 0.03 . 1 . . . . . 27 ASN HA . 27572 1 186 . 1 1 27 27 ASN C C 13 175.1 0.3 . 1 . . . . . 27 ASN C . 27572 1 187 . 1 1 27 27 ASN CA C 13 50.73 0.3 . 1 . . . . . 27 ASN CA . 27572 1 188 . 1 1 27 27 ASN CB C 13 38.5 0.3 . 1 . . . . . 27 ASN CB . 27572 1 189 . 1 1 27 27 ASN CG C 13 178.4 0.3 . 1 . . . . . 27 ASN CG . 27572 1 190 . 1 1 27 27 ASN N N 15 115.6 0.5 . 1 . . . . . 27 ASN N . 27572 1 191 . 1 1 27 27 ASN ND2 N 15 113.3 0.5 . 1 . . . . . 27 ASN ND2 . 27572 1 192 . 1 1 28 28 CYS H H 1 6.55 0.03 . 1 . . . . . 28 ALAS H . 27572 1 193 . 1 1 28 28 CYS HA H 1 4.75 0.25 . 1 . . . . . 28 ALAS HA . 27572 1 194 . 1 1 28 28 CYS C C 13 173 0.3 . 1 . . . . . 28 ALAS C . 27572 1 195 . 1 1 28 28 CYS CA C 13 55.95 0.3 . 1 . . . . . 28 ALAS CA . 27572 1 196 . 1 1 28 28 CYS CB C 13 42.42 0.3 . 1 . . . . . 28 ALAS CB . 27572 1 197 . 1 1 28 28 CYS N N 15 118.2 0.5 . 1 . . . . . 28 ALAS N . 27572 1 198 . 1 1 29 29 SER H H 1 8.78 0.03 . 1 . . . . . 29 SER H . 27572 1 199 . 1 1 29 29 SER HA H 1 4.75 0.25 . 1 . . . . . 29 SER HA . 27572 1 200 . 1 1 29 29 SER C C 13 172.8 0.3 . 1 . . . . . 29 SER C . 27572 1 201 . 1 1 29 29 SER CA C 13 56.1 0.3 . 1 . . . . . 29 SER CA . 27572 1 202 . 1 1 29 29 SER CB C 13 64.95 0.3 . 1 . . . . . 29 SER CB . 27572 1 203 . 1 1 29 29 SER N N 15 114.4 0.5 . 1 . . . . . 29 SER N . 27572 1 204 . 1 1 30 30 ILE H H 1 9.3 0.03 . 1 . . . . . 30 ILE H . 27572 1 205 . 1 1 30 30 ILE C C 13 174.2 0.3 . 1 . . . . . 30 ILE C . 27572 1 206 . 1 1 30 30 ILE CA C 13 59.4 0.3 . 1 . . . . . 30 ILE CA . 27572 1 207 . 1 1 30 30 ILE CB C 13 38.2 0.3 . 1 . . . . . 30 ILE CB . 27572 1 208 . 1 1 30 30 ILE CG1 C 13 27.78 0.3 . 1 . . . . . 30 ILE CG1 . 27572 1 209 . 1 1 30 30 ILE CG2 C 13 17.68 0.3 . 1 . . . . . 30 ILE CG2 . 27572 1 210 . 1 1 30 30 ILE CD1 C 13 17.68 0.3 . 1 . . . . . 30 ILE CD1 . 27572 1 211 . 1 1 30 30 ILE N N 15 124.5 0.5 . 1 . . . . . 30 ILE N . 27572 1 212 . 1 1 31 31 HIS H H 1 9.1 0.03 . 1 . . . . . 31 HIS H . 27572 1 213 . 1 1 31 31 HIS C C 13 174.4 0.3 . 1 . . . . . 31 HIS C . 27572 1 214 . 1 1 31 31 HIS CA C 13 54.72 0.3 . 1 . . . . . 31 HIS CA . 27572 1 215 . 1 1 31 31 HIS CB C 13 30.79 0.3 . 1 . . . . . 31 HIS CB . 27572 1 216 . 1 1 31 31 HIS CG C 13 129.9 0.3 . 1 . . . . . 31 HIS CG . 27572 1 217 . 1 1 31 31 HIS CD2 C 13 115.9 0.3 . 1 . . . . . 31 HIS CD2 . 27572 1 218 . 1 1 31 31 HIS CE1 C 13 137.5 0.3 . 1 . . . . . 31 HIS CE1 . 27572 1 219 . 1 1 31 31 HIS N N 15 126.4 0.5 . 1 . . . . . 31 HIS N . 27572 1 220 . 1 1 32 32 VAL H H 1 8.37 0.03 . 1 . . . . . 32 VAL H . 27572 1 221 . 1 1 32 32 VAL CA C 13 60.89 0.7 . 1 . . . . . 32 VAL CA . 27572 1 222 . 1 1 32 32 VAL CB C 13 33.3 0.3 . 1 . . . . . 32 VAL CB . 27572 1 223 . 1 1 32 32 VAL CG1 C 13 20.3 0.3 . 2 . . . . . 32 VAL CG1 . 27572 1 224 . 1 1 32 32 VAL N N 15 111.8 0.5 . 1 . . . . . 32 VAL N . 27572 1 stop_ save_