data_6144 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6144 _Entry.Title ; The pyrophosphate cage: the structure of the nisin/lipid II complex provides a blueprint for novel antibiotics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-03-16 _Entry.Accession_date 2004-03-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shang-Te Hsu . D. . 6144 2 Ben 'de Kruijff' . . . 6144 3 Eugene Tischenko . . . 6144 4 Robert Kaptein . . . 6144 5 Eefjan Breukink . . . 6144 6 Alexandre Bonvin . M. . 6144 7 Mandy Lutters . A. . 6144 8 Nico 'van Nuland' . A. . 6144 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6144 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 172 6144 '15N chemical shifts' 32 6144 '13C chemical shifts' 67 6144 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 . . 2008-08-06 2004-03-16 update BMRB 'updating non-standard residues' 6144 1 . . 2004-10-13 2004-03-16 original author 'original release' 6144 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6145 '3LII in DMSO' 6144 BMRB 6146 'nisin/3LII complex' 6144 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6144 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15361862 _Citation.Full_citation . _Citation.Title 'The nisin-lipid II complex reveals a pyrophosphate cage that provides a blueprint for novel antibiotics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 10 _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 963 _Citation.Page_last 967 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shang-Te Hsu . D. . 6144 1 2 Eefjan Breukink . . . 6144 1 3 Eugene Tischenko . . . 6144 1 4 Mandy Lutters . A. . 6144 1 5 Ben 'de Kruijff' . . . 6144 1 6 Robert Kaptein . . . 6144 1 7 Alexandre Bonvin . M. . 6144 1 8 Nico 'van Nuland' . A. . 6144 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 6144 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12056898 _Citation.Full_citation ; Hsu ST, Breukink E, de Kruijff B, Kaptein R, Bonvin AM, van Nuland NA. Biochemistry. 2002 Jun 18;41(24):7670-6. ; _Citation.Title 'Mapping the targeted membrane pore formation mechanism by solution NMR: the nisin Z and lipid II interaction in SDS micelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 41 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 7670 _Citation.Page_last 7676 _Citation.Year 2002 _Citation.Details ; Nisin is an example of type-A lantibiotics that contain cyclic lanthionine rings and unusual dehydrated amino acids. Among the numerous pore-forming antimicrobial peptides, type-A lantibiotics form an unique family of post-translationally modified peptides. Via the recognition of cell wall precursor lipid II, nisin has the capacity to form pores against Gram-positive bacteria with an extremely high activity in the nanomolar (nM) range. Here we report a high-resolution NMR spectroscopy study of nisin/lipid II interactions in SDS micelles as a model membrane system in order to elucidate the mechanism of molecular recognition at residue level. The binding to lipid II was studied through (15)N-(1)H HSQC titration, backbone amide proton temperature coefficient analysis, and heteronuclear (15)N[(1)H]-NOE relaxation dynamics experiments. Upon the addition of lipid II, significant changes were monitored in the N-terminal part of nisin. An extremely low amide proton temperature coefficient (Delta delta/Delta T) was found for the amide proton of Ala3 (> -0.1 ppb/K) in the complex form. This suggests tight hydrogen bonding and/or isolation from the bulk solvent for this residue. Large chemical shift perturbations were also observed in the first two rings. In contrast, the C-terminal part of nisin was almost unaffected. This part of the molecule remains flexible and solvent-exposed. On the basis of our results, a multistep pore-forming mechanism is proposed. The N-terminal part of nisin first binds to lipid II, and a subsequent structural rearrangement takes place. The C-terminal part of nisin is possibly responsible for the activation of the pore formation. In light of the emerging antibiotic resistance problems, an understanding of the specific recognition mechanism of nisin with lipid II at the residue specific level may therefore aid in the development of novel antibiotics. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shang-Te Hsu S. T. . 6144 2 2 Eefjan Breukink E. . . 6144 2 3 Ben 'de Kruijff' B. . . 6144 2 4 Robert Kaptein R. . . 6144 2 5 'Alexandre M J J' Bonvin A. M. . 6144 2 6 'Nico A J' 'van Nuland' N. A. . 6144 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_nisin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_nisin _Assembly.Entry_ID 6144 _Assembly.ID 1 _Assembly.Name nisin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID heterodimer 6144 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'nisin monomer' 1 $nisin . . . native . . . . . 6144 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 11 11 SG . 1 . 1 ABA 8 8 CB . . . . . . . . . . 6144 1 2 covalent single . 1 . 1 CYS 19 19 SG . 1 . 1 ABA 13 13 CB . . . . . . . . . . 6144 1 3 covalent single . 1 . 1 CYS 26 26 SG . 1 . 1 ABA 23 23 CB . . . . . . . . . . 6144 1 4 covalent single . 1 . 1 CYS 28 28 SG . 1 . 1 ABA 25 25 CB . . . . . . . . . . 6144 1 5 covalent single . 1 . 1 CYS 7 7 SG . 1 . 1 DAL 3 3 CB . . . . . . . . . . 6144 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID nisin system 6144 1 nisin abbreviation 6144 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nisin _Entity.Sf_category entity _Entity.Sf_framecode nisin _Entity.Entry_ID 6144 _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 . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'nisin Z' common 6144 1 nisin abbreviation 6144 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 1 ILE . 6144 1 2 2 DBU . 6144 1 3 3 DAL . 6144 1 4 4 ILE . 6144 1 5 5 DHA . 6144 1 6 6 LEU . 6144 1 7 7 CYS . 6144 1 8 8 ABA . 6144 1 9 9 PRO . 6144 1 10 10 GLY . 6144 1 11 11 CYS . 6144 1 12 12 LYS . 6144 1 13 13 ABA . 6144 1 14 14 GLY . 6144 1 15 15 ALA . 6144 1 16 16 LEU . 6144 1 17 17 MET . 6144 1 18 18 GLY . 6144 1 19 19 CYS . 6144 1 20 20 ASN . 6144 1 21 21 MET . 6144 1 22 22 LYS . 6144 1 23 23 ABA . 6144 1 24 24 ALA . 6144 1 25 25 ABA . 6144 1 26 26 CYS . 6144 1 27 27 ASN . 6144 1 28 28 CYS . 6144 1 29 29 SER . 6144 1 30 30 ILE . 6144 1 31 31 HIS . 6144 1 32 32 VAL . 6144 1 33 33 DHA . 6144 1 34 34 LYS . 6144 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 6144 1 . DBU 2 2 6144 1 . DAL 3 3 6144 1 . ILE 4 4 6144 1 . DHA 5 5 6144 1 . LEU 6 6 6144 1 . CYS 7 7 6144 1 . ABA 8 8 6144 1 . PRO 9 9 6144 1 . GLY 10 10 6144 1 . CYS 11 11 6144 1 . LYS 12 12 6144 1 . ABA 13 13 6144 1 . GLY 14 14 6144 1 . ALA 15 15 6144 1 . LEU 16 16 6144 1 . MET 17 17 6144 1 . GLY 18 18 6144 1 . CYS 19 19 6144 1 . ASN 20 20 6144 1 . MET 21 21 6144 1 . LYS 22 22 6144 1 . ABA 23 23 6144 1 . ALA 24 24 6144 1 . ABA 25 25 6144 1 . CYS 26 26 6144 1 . ASN 27 27 6144 1 . CYS 28 28 6144 1 . SER 29 29 6144 1 . ILE 30 30 6144 1 . HIS 31 31 6144 1 . VAL 32 32 6144 1 . DHA 33 33 6144 1 . LYS 34 34 6144 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6144 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $nisin . 1358 . . 'Lactococcus lactis' 'Lactococcus lactis' . . Eubacteria . Lactococcus lactis . . . . . . 'NIZO 22186' . . . . . . . . . . . . . . 6144 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 6144 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $nisin . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6144 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 6144 _Chem_comp.ID DHA _Chem_comp.Provenance . _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-11-22 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QOW _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 16:09:25 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)C(=C)\N SMILES ACDLabs 10.04 6144 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 6144 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 6144 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6144 DHA C=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6144 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 6144 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 6144 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 6144 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6144 DHA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 6144 DHA CA . CA . . C . . N 0 . . . . no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 6144 DHA CB . CB . . C . . N 0 . . . . no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 6144 DHA C . C . . C . . N 0 . . . . no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 6144 DHA O . O . . O . . N 0 . . . . no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 6144 DHA OXT . OXT . . O . . N 0 . . . . no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 6144 DHA H . H . . H . . N 0 . . . . no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 6144 DHA H2 . H2 . . H . . N 0 . . . . no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 6144 DHA HB1 . HB1 . . H . . N 0 . . . . no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 6144 DHA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 6144 DHA HXT . HXT . . H . . N 0 . . . . no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 6144 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 . 6144 DHA 2 . SING N H no N 2 . 6144 DHA 3 . SING N H2 no N 3 . 6144 DHA 4 . DOUB CA CB no N 4 . 6144 DHA 5 . SING CA C no N 5 . 6144 DHA 6 . SING CB HB1 no N 6 . 6144 DHA 7 . SING CB HB2 no N 7 . 6144 DHA 8 . DOUB C O no N 8 . 6144 DHA 9 . SING C OXT no N 9 . 6144 DHA 10 . SING OXT HXT no N 10 . 6144 DHA stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 6144 _Chem_comp.ID DBU _Chem_comp.Provenance . _Chem_comp.Name '(2Z)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DBU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-03-16 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 16:10:23 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 6144 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6144 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 6144 DBU C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6144 DBU CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6144 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 6144 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 6144 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 6144 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6144 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 0 . . . . no no . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 1 . 6144 DBU CA . CA . . C . . N 0 . . . . no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 6144 DBU CB . CB . . C . . N 0 . . . . no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 6144 DBU CG . CG . . C . . N 0 . . . . no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 6144 DBU C . C . . C . . N 0 . . . . no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 6144 DBU O . O . . O . . N 0 . . . . no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 6144 DBU OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 6144 DBU H . H . . H . . N 0 . . . . no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 6144 DBU H2 . H2 . . H . . N 0 . . . . no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 6144 DBU HB . HB . . H . . N 0 . . . . no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 6144 DBU HG1 . HG1 . . H . . N 0 . . . . no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 6144 DBU HG2 . HG2 . . H . . N 0 . . . . no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 6144 DBU HG3 . HG3 . . H . . N 0 . . . . no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 6144 DBU HXT . HXT . . H . . N 0 . . . . no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 6144 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 . 6144 DBU 2 . SING N H no N 2 . 6144 DBU 3 . SING N H2 no N 3 . 6144 DBU 4 . DOUB CA CB no Z 4 . 6144 DBU 5 . SING CA C no N 5 . 6144 DBU 6 . SING CB CG no N 6 . 6144 DBU 7 . SING CB HB no N 7 . 6144 DBU 8 . SING CG HG1 no N 8 . 6144 DBU 9 . SING CG HG2 no N 9 . 6144 DBU 10 . SING CG HG3 no N 10 . 6144 DBU 11 . DOUB C O no N 11 . 6144 DBU 12 . SING C OXT no N 12 . 6144 DBU 13 . SING OXT HXT no N 13 . 6144 DBU stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6144 _Chem_comp.ID DAL _Chem_comp.Provenance . _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 16:11:22 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)C(N)C SMILES ACDLabs 10.04 6144 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6144 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6144 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6144 DAL CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6144 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6144 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6144 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 D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6144 DAL '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6144 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 0 . . . . no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 6144 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6144 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6144 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6144 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6144 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6144 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6144 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6144 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6144 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6144 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6144 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6144 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6144 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 . 6144 DAL 2 . SING N H no N 2 . 6144 DAL 3 . SING N H2 no N 3 . 6144 DAL 4 . SING CA CB no N 4 . 6144 DAL 5 . SING CA C no N 5 . 6144 DAL 6 . SING CA HA no N 6 . 6144 DAL 7 . SING CB HB1 no N 7 . 6144 DAL 8 . SING CB HB2 no N 8 . 6144 DAL 9 . SING CB HB3 no N 9 . 6144 DAL 10 . DOUB C O no N 10 . 6144 DAL 11 . SING C OXT no N 11 . 6144 DAL 12 . SING OXT HXT no N 12 . 6144 DAL stop_ save_ save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 6144 _Chem_comp.ID ABA _Chem_comp.Provenance . _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ABA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AA3 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CWC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 16:12:13 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)C(N)CC SMILES ACDLabs 10.04 6144 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6144 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 6144 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6144 ABA CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6144 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 6144 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 6144 ABA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6144 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6144 ABA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 6144 ABA CA . CA . . C . . S 0 . . . . no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 6144 ABA C . C . . C . . N 0 . . . . no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 6144 ABA O . O . . O . . N 0 . . . . no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 6144 ABA CB . CB . . C . . N 0 . . . . no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 6144 ABA CG . CG . . C . . N 0 . . . . no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 6144 ABA OXT . OXT . . O . . N 0 . . . . no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 6144 ABA H . H . . H . . N 0 . . . . no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 6144 ABA HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 6144 ABA HA . HA . . H . . N 0 . . . . no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 6144 ABA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 6144 ABA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 6144 ABA HG1 . HG1 . . H . . N 0 . . . . no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 6144 ABA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 6144 ABA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 6144 ABA HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 6144 ABA 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 . 6144 ABA 2 . SING N H no N 2 . 6144 ABA 3 . SING N HN2 no N 3 . 6144 ABA 4 . SING CA C no N 4 . 6144 ABA 5 . SING CA CB no N 5 . 6144 ABA 6 . SING CA HA no N 6 . 6144 ABA 7 . DOUB C O no N 7 . 6144 ABA 8 . SING C OXT no N 8 . 6144 ABA 9 . SING CB CG no N 9 . 6144 ABA 10 . SING CB HB3 no N 10 . 6144 ABA 11 . SING CB HB2 no N 11 . 6144 ABA 12 . SING CG HG1 no N 12 . 6144 ABA 13 . SING CG HG3 no N 13 . 6144 ABA 14 . SING CG HG2 no N 14 . 6144 ABA 15 . SING OXT HXT no N 15 . 6144 ABA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6144 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'nisin Z' '[U-100% 15N]' . . 1 $nisin . . 1.2 . . mM . . . . 6144 1 2 d6-DMSO . . . . . . . 99 . . % . . . . 6144 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6144 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The sample is disolved in pure DMSO so no pH was measured' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH . . n/a 6144 1 temperature 300 1 K 6144 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6144 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6144 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6144 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANVE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6144 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANVE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6144 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANVE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 6144 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANVE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6144 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANVE . 500 . . . 6144 1 2 NMR_spectrometer_2 Bruker AVANVE . 600 . . . 6144 1 3 NMR_spectrometer_3 Bruker AVANVE . 750 . . . 6144 1 4 NMR_spectrometer_4 Bruker AVANVE . 900 . . . 6144 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 6144 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6144 1 2 '1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6144 1 3 '1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6144 1 4 '1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6144 1 5 '1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6144 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6144 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6144 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6144 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6144 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_free_nisin _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode free_nisin _Assigned_chem_shift_list.Entry_ID 6144 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6144 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ILE CA C 13 59.855 0.05 . 1 . . . . 1 . . . 6144 1 2 . 1 1 1 1 ILE HA H 1 3.781 0.03 . 1 . . . . 1 . . . 6144 1 3 . 1 1 1 1 ILE CB C 13 39.224 0.05 . 1 . . . . 1 . . . 6144 1 4 . 1 1 1 1 ILE HB H 1 1.872 0.03 . 1 . . . . 1 . . . 6144 1 5 . 1 1 1 1 ILE CG1 C 13 26.951 0.05 . 2 . . . . 1 . . . 6144 1 6 . 1 1 1 1 ILE HG13 H 1 1.160 0.03 . 9 . . . . 1 . . . 6144 1 7 . 1 1 1 1 ILE HG12 H 1 1.533 0.03 . 9 . . . . 1 . . . 6144 1 8 . 1 1 1 1 ILE HD11 H 1 0.868 0.03 . 1 . . . . 1 . . . 6144 1 9 . 1 1 1 1 ILE HD12 H 1 0.868 0.03 . 1 . . . . 1 . . . 6144 1 10 . 1 1 1 1 ILE HD13 H 1 0.868 0.03 . 1 . . . . 1 . . . 6144 1 11 . 1 1 1 1 ILE HG21 H 1 0.952 0.03 . 4 . . . . 1 . . . 6144 1 12 . 1 1 1 1 ILE HG22 H 1 0.952 0.03 . 4 . . . . 1 . . . 6144 1 13 . 1 1 1 1 ILE HG23 H 1 0.952 0.03 . 4 . . . . 1 . . . 6144 1 14 . 1 1 1 1 ILE N N 15 125.066 0.03 . 1 . . . . 1 . . . 6144 1 15 . 1 1 2 2 DBU H1 H 1 9.738 0.03 . 1 . . . . 2 . . . 6144 1 16 . 1 1 2 2 DBU HB1 H 1 6.260 0.03 . 1 . . . . 2 . . . 6144 1 17 . 1 1 2 2 DBU CG C 13 16.239 0.05 . 1 . . . . 2 . . . 6144 1 18 . 1 1 2 2 DBU HG1 H 1 1.686 0.03 . 1 . . . . 2 . . . 6144 1 19 . 1 1 2 2 DBU N N 15 113.834 0.03 . 1 . . . . 2 . . . 6144 1 20 . 1 1 3 3 DAL H H 1 8.144 0.03 . 1 . . . . 3 . . . 6144 1 21 . 1 1 3 3 DAL CA C 13 57.347 0.05 . 1 . . . . 3 . . . 6144 1 22 . 1 1 3 3 DAL HA H 1 4.361 0.03 . 1 . . . . 3 . . . 6144 1 23 . 1 1 3 3 DAL CB C 13 37.374 0.05 . 1 . . . . 3 . . . 6144 1 24 . 1 1 3 3 DAL HB2 H 1 2.912 0.03 . 2 . . . . 3 . . . 6144 1 25 . 1 1 3 3 DAL HB1 H 1 3.004 0.03 . 2 . . . . 3 . . . 6144 1 26 . 1 1 4 4 ILE N N 15 115.251 0.03 . 1 . . . . 4 . . . 6144 1 27 . 1 1 4 4 ILE H H 1 7.890 0.03 . 1 . . . . 4 . . . 6144 1 28 . 1 1 4 4 ILE CA C 13 60.976 0.05 . 1 . . . . 4 . . . 6144 1 29 . 1 1 4 4 ILE HA H 1 4.075 0.03 . 1 . . . . 4 . . . 6144 1 30 . 1 1 4 4 ILE CB C 13 36.704 0.05 . 1 . . . . 4 . . . 6144 1 31 . 1 1 4 4 ILE HB H 1 2.001 0.03 . 1 . . . . 4 . . . 6144 1 32 . 1 1 4 4 ILE CG1 C 13 27.416 0.05 . 2 . . . . 4 . . . 6144 1 33 . 1 1 4 4 ILE HG13 H 1 1.043 0.03 . 9 . . . . 4 . . . 6144 1 34 . 1 1 4 4 ILE HG12 H 1 1.352 0.03 . 9 . . . . 4 . . . 6144 1 35 . 1 1 4 4 ILE HD11 H 1 0.753 0.03 . 1 . . . . 4 . . . 6144 1 36 . 1 1 4 4 ILE HD12 H 1 0.753 0.03 . 1 . . . . 4 . . . 6144 1 37 . 1 1 4 4 ILE HD13 H 1 0.753 0.03 . 1 . . . . 4 . . . 6144 1 38 . 1 1 4 4 ILE HG21 H 1 0.853 0.03 . 4 . . . . 4 . . . 6144 1 39 . 1 1 4 4 ILE HG22 H 1 0.853 0.03 . 4 . . . . 4 . . . 6144 1 40 . 1 1 4 4 ILE HG23 H 1 0.853 0.03 . 4 . . . . 4 . . . 6144 1 41 . 1 1 5 5 DHA N N 15 124.873 0.03 . 1 . . . . 5 . . . 6144 1 42 . 1 1 5 5 DHA H H 1 8.832 0.03 . 1 . . . . 5 . . . 6144 1 43 . 1 1 5 5 DHA CB C 13 27.064 0.05 . 1 . . . . 5 . . . 6144 1 44 . 1 1 5 5 DHA HB1 H 1 5.973 0.03 . 2 . . . . 5 . . . 6144 1 45 . 1 1 5 5 DHA HB2 H 1 5.484 0.03 . 2 . . . . 5 . . . 6144 1 46 . 1 1 6 6 LEU N N 15 116.587 0.03 . 1 . . . . 6 . . . 6144 1 47 . 1 1 6 6 LEU H H 1 8.764 0.03 . 1 . . . . 6 . . . 6144 1 48 . 1 1 6 6 LEU CA C 13 54.856 0.05 . 1 . . . . 6 . . . 6144 1 49 . 1 1 6 6 LEU HA H 1 4.195 0.03 . 1 . . . . 6 . . . 6144 1 50 . 1 1 6 6 LEU CB C 13 40.929 0.05 . 1 . . . . 6 . . . 6144 1 51 . 1 1 6 6 LEU HB3 H 1 1.519 0.03 . 2 . . . . 6 . . . 6144 1 52 . 1 1 6 6 LEU HB2 H 1 1.669 0.03 . 2 . . . . 6 . . . 6144 1 53 . 1 1 6 6 LEU HG H 1 1.601 0.03 . 1 . . . . 6 . . . 6144 1 54 . 1 1 6 6 LEU HD11 H 1 0.851 0.03 . 4 . . . . 6 . . . 6144 1 55 . 1 1 6 6 LEU HD12 H 1 0.851 0.03 . 4 . . . . 6 . . . 6144 1 56 . 1 1 6 6 LEU HD13 H 1 0.851 0.03 . 4 . . . . 6 . . . 6144 1 57 . 1 1 6 6 LEU HD21 H 1 0.813 0.03 . 4 . . . . 6 . . . 6144 1 58 . 1 1 6 6 LEU HD22 H 1 0.813 0.03 . 4 . . . . 6 . . . 6144 1 59 . 1 1 6 6 LEU HD23 H 1 0.813 0.03 . 4 . . . . 6 . . . 6144 1 60 . 1 1 7 7 CYS N N 15 117.061 0.03 . 1 . . . . 7 . . . 6144 1 61 . 1 1 7 7 CYS H H 1 7.950 0.03 . 1 . . . . 7 . . . 6144 1 62 . 1 1 7 7 CYS CA C 13 57.245 0.05 . 1 . . . . 7 . . . 6144 1 63 . 1 1 7 7 CYS HA H 1 4.612 0.03 . 1 . . . . 7 . . . 6144 1 64 . 1 1 7 7 CYS CB C 13 37.736 0.05 . 1 . . . . 7 . . . 6144 1 65 . 1 1 7 7 CYS HB3 H 1 2.772 0.03 . 2 . . . . 7 . . . 6144 1 66 . 1 1 7 7 CYS HB2 H 1 3.052 0.03 . 2 . . . . 7 . . . 6144 1 67 . 1 1 8 8 ABA N N 15 111.053 0.03 . 1 . . . . 8 . . . 6144 1 68 . 1 1 8 8 ABA H H 1 8.237 0.03 . 1 . . . . 8 . . . 6144 1 69 . 1 1 8 8 ABA CA C 13 60.041 0.05 . 1 . . . . 8 . . . 6144 1 70 . 1 1 8 8 ABA HA H 1 4.953 0.03 . 1 . . . . 8 . . . 6144 1 71 . 1 1 8 8 ABA CB C 13 50.966 0.05 . 1 . . . . 8 . . . 6144 1 72 . 1 1 8 8 ABA HB2 H 1 3.398 0.03 . 1 . . . . 8 . . . 6144 1 73 . 1 1 8 8 ABA HG1 H 1 1.152 0.03 . 1 . . . . 8 . . . 6144 1 74 . 1 1 9 9 PRO CA C 13 66.266 0.05 . 1 . . . . 9 . . . 6144 1 75 . 1 1 9 9 PRO HA H 1 4.404 0.03 . 1 . . . . 9 . . . 6144 1 76 . 1 1 9 9 PRO CB C 13 31.698 0.05 . 1 . . . . 9 . . . 6144 1 77 . 1 1 9 9 PRO HB3 H 1 1.604 0.03 . 2 . . . . 9 . . . 6144 1 78 . 1 1 9 9 PRO HB2 H 1 2.234 0.03 . 2 . . . . 9 . . . 6144 1 79 . 1 1 9 9 PRO HG3 H 1 1.749 0.03 . 2 . . . . 9 . . . 6144 1 80 . 1 1 9 9 PRO HG2 H 1 1.903 0.03 . 2 . . . . 9 . . . 6144 1 81 . 1 1 9 9 PRO CD C 13 66.221 0.05 . 1 . . . . 9 . . . 6144 1 82 . 1 1 9 9 PRO HD3 H 1 3.267 0.03 . 2 . . . . 9 . . . 6144 1 83 . 1 1 9 9 PRO HD2 H 1 3.409 0.03 . 2 . . . . 9 . . . 6144 1 84 . 1 1 10 10 GLY N N 15 101.541 0.03 . 1 . . . . 10 . . . 6144 1 85 . 1 1 10 10 GLY H H 1 8.156 0.03 . 1 . . . . 10 . . . 6144 1 86 . 1 1 10 10 GLY CA C 13 45.003 0.05 . 1 . . . . 10 . . . 6144 1 87 . 1 1 10 10 GLY HA3 H 1 4.291 0.03 . 1 . . . . 10 . . . 6144 1 88 . 1 1 10 10 GLY HA2 H 1 4.291 0.03 . 1 . . . . 10 . . . 6144 1 89 . 1 1 11 11 CYS N N 15 116.935 0.03 . 1 . . . . 11 . . . 6144 1 90 . 1 1 11 11 CYS H H 1 7.411 0.03 . 1 . . . . 11 . . . 6144 1 91 . 1 1 11 11 CYS CA C 13 56.008 0.05 . 1 . . . . 11 . . . 6144 1 92 . 1 1 11 11 CYS HA H 1 3.843 0.03 . 1 . . . . 11 . . . 6144 1 93 . 1 1 11 11 CYS CB C 13 39.805 0.05 . 1 . . . . 11 . . . 6144 1 94 . 1 1 11 11 CYS HB3 H 1 2.898 0.03 . 2 . . . . 11 . . . 6144 1 95 . 1 1 11 11 CYS HB2 H 1 3.430 0.03 . 2 . . . . 11 . . . 6144 1 96 . 1 1 12 12 LYS N N 15 118.994 0.03 . 1 . . . . 12 . . . 6144 1 97 . 1 1 12 12 LYS H H 1 8.168 0.03 . 1 . . . . 12 . . . 6144 1 98 . 1 1 12 12 LYS CA C 13 56.189 0.05 . 1 . . . . 12 . . . 6144 1 99 . 1 1 12 12 LYS HA H 1 4.271 0.03 . 1 . . . . 12 . . . 6144 1 100 . 1 1 12 12 LYS HB3 H 1 1.484 0.03 . 2 . . . . 12 . . . 6144 1 101 . 1 1 12 12 LYS HB2 H 1 1.610 0.03 . 2 . . . . 12 . . . 6144 1 102 . 1 1 12 12 LYS HG3 H 1 1.237 0.03 . 2 . . . . 12 . . . 6144 1 103 . 1 1 12 12 LYS HG2 H 1 1.354 0.03 . 2 . . . . 12 . . . 6144 1 104 . 1 1 12 12 LYS HD2 H 1 1.351 0.03 . 2 . . . . 12 . . . 6144 1 105 . 1 1 12 12 LYS CE C 13 41.833 0.05 . 1 . . . . 12 . . . 6144 1 106 . 1 1 12 12 LYS HE3 H 1 2.735 0.03 . 1 . . . . 12 . . . 6144 1 107 . 1 1 12 12 LYS HE2 H 1 2.735 0.03 . 1 . . . . 12 . . . 6144 1 108 . 1 1 13 13 ABA N N 15 115.087 0.03 . 1 . . . . 13 . . . 6144 1 109 . 1 1 13 13 ABA H H 1 7.982 0.03 . 1 . . . . 13 . . . 6144 1 110 . 1 1 13 13 ABA CA C 13 60.185 0.05 . 1 . . . . 13 . . . 6144 1 111 . 1 1 13 13 ABA HA H 1 4.399 0.03 . 1 . . . . 13 . . . 6144 1 112 . 1 1 13 13 ABA CB C 13 46.388 0.05 . 1 . . . . 13 . . . 6144 1 113 . 1 1 13 13 ABA HB2 H 1 3.263 0.03 . 1 . . . . 13 . . . 6144 1 114 . 1 1 13 13 ABA HG1 H 1 1.156 0.03 . 1 . . . . 13 . . . 6144 1 115 . 1 1 14 14 GLY N N 15 108.612 0.03 . 1 . . . . 14 . . . 6144 1 116 . 1 1 14 14 GLY H H 1 8.199 0.03 . 1 . . . . 14 . . . 6144 1 117 . 1 1 14 14 GLY CA C 13 45.053 0.05 . 1 . . . . 14 . . . 6144 1 118 . 1 1 14 14 GLY HA3 H 1 3.852 0.03 . 1 . . . . 14 . . . 6144 1 119 . 1 1 14 14 GLY HA2 H 1 3.852 0.03 . 1 . . . . 14 . . . 6144 1 120 . 1 1 15 15 ALA N N 15 123.016 0.03 . 1 . . . . 15 . . . 6144 1 121 . 1 1 15 15 ALA H H 1 8.509 0.03 . 1 . . . . 15 . . . 6144 1 122 . 1 1 15 15 ALA CA C 13 53.604 0.05 . 1 . . . . 15 . . . 6144 1 123 . 1 1 15 15 ALA HA H 1 4.126 0.03 . 1 . . . . 15 . . . 6144 1 124 . 1 1 15 15 ALA HB1 H 1 1.257 0.03 . 1 . . . . 15 . . . 6144 1 125 . 1 1 15 15 ALA HB2 H 1 1.257 0.03 . 1 . . . . 15 . . . 6144 1 126 . 1 1 15 15 ALA HB3 H 1 1.257 0.03 . 1 . . . . 15 . . . 6144 1 127 . 1 1 16 16 LEU N N 15 113.172 0.03 . 1 . . . . 16 . . . 6144 1 128 . 1 1 16 16 LEU H H 1 8.106 0.03 . 1 . . . . 16 . . . 6144 1 129 . 1 1 16 16 LEU CA C 13 55.729 0.05 . 1 . . . . 16 . . . 6144 1 130 . 1 1 16 16 LEU HA H 1 4.060 0.03 . 1 . . . . 16 . . . 6144 1 131 . 1 1 16 16 LEU CB C 13 42.230 0.05 . 1 . . . . 16 . . . 6144 1 132 . 1 1 16 16 LEU HB3 H 1 1.478 0.03 . 2 . . . . 16 . . . 6144 1 133 . 1 1 16 16 LEU HB2 H 1 1.596 0.03 . 2 . . . . 16 . . . 6144 1 134 . 1 1 16 16 LEU HG H 1 1.260 0.03 . 1 . . . . 16 . . . 6144 1 135 . 1 1 16 16 LEU HD11 H 1 0.848 0.03 . 4 . . . . 16 . . . 6144 1 136 . 1 1 16 16 LEU HD12 H 1 0.848 0.03 . 4 . . . . 16 . . . 6144 1 137 . 1 1 16 16 LEU HD13 H 1 0.848 0.03 . 4 . . . . 16 . . . 6144 1 138 . 1 1 16 16 LEU HD21 H 1 0.796 0.03 . 4 . . . . 16 . . . 6144 1 139 . 1 1 16 16 LEU HD22 H 1 0.796 0.03 . 4 . . . . 16 . . . 6144 1 140 . 1 1 16 16 LEU HD23 H 1 0.796 0.03 . 4 . . . . 16 . . . 6144 1 141 . 1 1 17 17 MET N N 15 112.557 0.03 . 1 . . . . 17 . . . 6144 1 142 . 1 1 17 17 MET H H 1 7.381 0.03 . 1 . . . . 17 . . . 6144 1 143 . 1 1 17 17 MET CA C 13 54.593 0.05 . 1 . . . . 17 . . . 6144 1 144 . 1 1 17 17 MET HA H 1 4.348 0.03 . 1 . . . . 17 . . . 6144 1 145 . 1 1 17 17 MET CB C 13 32.921 0.05 . 1 . . . . 17 . . . 6144 1 146 . 1 1 17 17 MET HB3 H 1 2.328 0.03 . 2 . . . . 17 . . . 6144 1 147 . 1 1 17 17 MET HB2 H 1 2.529 0.03 . 2 . . . . 17 . . . 6144 1 148 . 1 1 17 17 MET CG C 13 33.780 0.05 . 1 . . . . 17 . . . 6144 1 149 . 1 1 17 17 MET HG3 H 1 1.979 0.03 . 2 . . . . 17 . . . 6144 1 150 . 1 1 17 17 MET HG2 H 1 2.015 0.03 . 2 . . . . 17 . . . 6144 1 151 . 1 1 17 17 MET CE C 13 17.821 0.05 . 1 . . . . 17 . . . 6144 1 152 . 1 1 17 17 MET HE1 H 1 1.999 0.03 . 1 . . . . 17 . . . 6144 1 153 . 1 1 17 17 MET HE2 H 1 1.999 0.03 . 1 . . . . 17 . . . 6144 1 154 . 1 1 17 17 MET HE3 H 1 1.999 0.03 . 1 . . . . 17 . . . 6144 1 155 . 1 1 18 18 GLY N N 15 105.006 0.03 . 1 . . . . 18 . . . 6144 1 156 . 1 1 18 18 GLY H H 1 7.863 0.03 . 1 . . . . 18 . . . 6144 1 157 . 1 1 18 18 GLY CA C 13 45.383 0.05 . 1 . . . . 18 . . . 6144 1 158 . 1 1 18 18 GLY HA3 H 1 3.560 0.03 . 1 . . . . 18 . . . 6144 1 159 . 1 1 18 18 GLY HA2 H 1 3.560 0.03 . 1 . . . . 18 . . . 6144 1 160 . 1 1 19 19 CYS N N 15 115.300 0.03 . 1 . . . . 19 . . . 6144 1 161 . 1 1 19 19 CYS H H 1 7.556 0.03 . 1 . . . . 19 . . . 6144 1 162 . 1 1 19 19 CYS CA C 13 56.829 0.05 . 1 . . . . 19 . . . 6144 1 163 . 1 1 19 19 CYS HA H 1 4.317 0.03 . 1 . . . . 19 . . . 6144 1 164 . 1 1 19 19 CYS HB3 H 1 2.683 0.03 . 2 . . . . 19 . . . 6144 1 165 . 1 1 19 19 CYS HB2 H 1 2.800 0.03 . 2 . . . . 19 . . . 6144 1 166 . 1 1 20 20 ASN N N 15 117.596 0.03 . 1 . . . . 20 . . . 6144 1 167 . 1 1 20 20 ASN H H 1 8.254 0.03 . 1 . . . . 20 . . . 6144 1 168 . 1 1 20 20 ASN CA C 13 53.004 0.05 . 1 . . . . 20 . . . 6144 1 169 . 1 1 20 20 ASN HA H 1 4.443 0.03 . 1 . . . . 20 . . . 6144 1 170 . 1 1 20 20 ASN CB C 13 39.991 0.05 . 1 . . . . 20 . . . 6144 1 171 . 1 1 20 20 ASN HB3 H 1 2.453 0.03 . 2 . . . . 20 . . . 6144 1 172 . 1 1 20 20 ASN HB2 H 1 2.591 0.03 . 2 . . . . 20 . . . 6144 1 173 . 1 1 20 20 ASN HD21 H 1 7.458 0.03 . 2 . . . . 20 . . . 6144 1 174 . 1 1 20 20 ASN HD22 H 1 6.927 0.03 . 2 . . . . 20 . . . 6144 1 175 . 1 1 20 20 ASN ND2 N 15 110.939 0.03 . 1 . . . . 20 . . . 6144 1 176 . 1 1 21 21 MET CA C 13 54.533 0.05 . 1 . . . . 21 . . . 6144 1 177 . 1 1 21 21 MET HA H 1 4.329 0.03 . 1 . . . . 21 . . . 6144 1 178 . 1 1 21 21 MET CB C 13 32.597 0.05 . 1 . . . . 21 . . . 6144 1 179 . 1 1 21 21 MET HB3 H 1 2.383 0.03 . 2 . . . . 21 . . . 6144 1 180 . 1 1 21 21 MET HB2 H 1 2.464 0.03 . 2 . . . . 21 . . . 6144 1 181 . 1 1 21 21 MET CG C 13 34.262 0.05 . 1 . . . . 21 . . . 6144 1 182 . 1 1 21 21 MET HG3 H 1 1.761 0.03 . 2 . . . . 21 . . . 6144 1 183 . 1 1 21 21 MET HG2 H 1 1.952 0.03 . 2 . . . . 21 . . . 6144 1 184 . 1 1 21 21 MET CE C 13 17.821 0.05 . 1 . . . . 21 . . . 6144 1 185 . 1 1 21 21 MET HE1 H 1 1.261 0.03 . 1 . . . . 21 . . . 6144 1 186 . 1 1 21 21 MET HE2 H 1 1.261 0.03 . 1 . . . . 21 . . . 6144 1 187 . 1 1 21 21 MET HE3 H 1 1.261 0.03 . 1 . . . . 21 . . . 6144 1 188 . 1 1 22 22 LYS N N 15 121.123 0.03 . 1 . . . . 22 . . . 6144 1 189 . 1 1 22 22 LYS H H 1 8.122 0.03 . 1 . . . . 22 . . . 6144 1 190 . 1 1 22 22 LYS CA C 13 57.044 0.05 . 1 . . . . 22 . . . 6144 1 191 . 1 1 22 22 LYS HA H 1 4.166 0.03 . 1 . . . . 22 . . . 6144 1 192 . 1 1 22 22 LYS HB3 H 1 1.536 0.03 . 2 . . . . 22 . . . 6144 1 193 . 1 1 22 22 LYS HB2 H 1 1.610 0.03 . 2 . . . . 22 . . . 6144 1 194 . 1 1 22 22 LYS HG3 H 1 1.236 0.03 . 2 . . . . 22 . . . 6144 1 195 . 1 1 22 22 LYS HG2 H 1 1.352 0.03 . 2 . . . . 22 . . . 6144 1 196 . 1 1 22 22 LYS CD C 13 25.353 0.05 . 1 . . . . 22 . . . 6144 1 197 . 1 1 22 22 LYS HD2 H 1 1.251 0.03 . 2 . . . . 22 . . . 6144 1 198 . 1 1 22 22 LYS CE C 13 41.833 0.05 . 1 . . . . 22 . . . 6144 1 199 . 1 1 22 22 LYS HE3 H 1 2.727 0.03 . 1 . . . . 22 . . . 6144 1 200 . 1 1 22 22 LYS HE2 H 1 2.727 0.03 . 1 . . . . 22 . . . 6144 1 201 . 1 1 22 22 LYS HZ1 H 1 7.661 0.03 . 1 . . . . 22 . . . 6144 1 202 . 1 1 22 22 LYS HZ2 H 1 7.661 0.03 . 1 . . . . 22 . . . 6144 1 203 . 1 1 22 22 LYS HZ3 H 1 7.661 0.03 . 1 . . . . 22 . . . 6144 1 204 . 1 1 23 23 ABA N N 15 113.339 0.03 . 1 . . . . 23 . . . 6144 1 205 . 1 1 23 23 ABA H H 1 8.399 0.03 . 1 . . . . 23 . . . 6144 1 206 . 1 1 23 23 ABA CA C 13 60.913 0.05 . 1 . . . . 23 . . . 6144 1 207 . 1 1 23 23 ABA HA H 1 4.711 0.03 . 1 . . . . 23 . . . 6144 1 208 . 1 1 23 23 ABA CB C 13 49.394 0.05 . 1 . . . . 23 . . . 6144 1 209 . 1 1 23 23 ABA HB2 H 1 3.435 0.03 . 1 . . . . 23 . . . 6144 1 210 . 1 1 23 23 ABA HG1 H 1 1.178 0.03 . 1 . . . . 23 . . . 6144 1 211 . 1 1 24 24 ALA N N 15 127.087 0.03 . 1 . . . . 24 . . . 6144 1 212 . 1 1 24 24 ALA H H 1 7.978 0.03 . 1 . . . . 24 . . . 6144 1 213 . 1 1 24 24 ALA CA C 13 51.851 0.05 . 1 . . . . 24 . . . 6144 1 214 . 1 1 24 24 ALA HA H 1 4.576 0.03 . 1 . . . . 24 . . . 6144 1 215 . 1 1 24 24 ALA HB1 H 1 1.260 0.03 . 1 . . . . 24 . . . 6144 1 216 . 1 1 24 24 ALA HB2 H 1 1.260 0.03 . 1 . . . . 24 . . . 6144 1 217 . 1 1 24 24 ALA HB3 H 1 1.260 0.03 . 1 . . . . 24 . . . 6144 1 218 . 1 1 25 25 ABA N N 15 115.044 0.03 . 1 . . . . 25 . . . 6144 1 219 . 1 1 25 25 ABA H H 1 8.705 0.03 . 1 . . . . 25 . . . 6144 1 220 . 1 1 25 25 ABA CA C 13 61.930 0.05 . 1 . . . . 25 . . . 6144 1 221 . 1 1 25 25 ABA HA H 1 4.597 0.03 . 1 . . . . 25 . . . 6144 1 222 . 1 1 25 25 ABA CB C 13 47.979 0.05 . 1 . . . . 25 . . . 6144 1 223 . 1 1 25 25 ABA HB2 H 1 3.371 0.03 . 1 . . . . 25 . . . 6144 1 224 . 1 1 25 25 ABA HG1 H 1 1.265 0.03 . 1 . . . . 25 . . . 6144 1 225 . 1 1 26 26 CYS N N 15 118.633 0.03 . 1 . . . . 26 . . . 6144 1 226 . 1 1 26 26 CYS H H 1 7.672 0.03 . 1 . . . . 26 . . . 6144 1 227 . 1 1 26 26 CYS CA C 13 57.910 0.05 . 1 . . . . 26 . . . 6144 1 228 . 1 1 26 26 CYS HA H 1 3.745 0.03 . 1 . . . . 26 . . . 6144 1 229 . 1 1 26 26 CYS CB C 13 40.385 0.05 . 1 . . . . 26 . . . 6144 1 230 . 1 1 26 26 CYS HB3 H 1 2.781 0.03 . 2 . . . . 26 . . . 6144 1 231 . 1 1 26 26 CYS HB2 H 1 3.405 0.03 . 2 . . . . 26 . . . 6144 1 232 . 1 1 27 27 ASN N N 15 115.251 0.03 . 1 . . . . 27 . . . 6144 1 233 . 1 1 27 27 ASN H H 1 7.894 0.03 . 1 . . . . 27 . . . 6144 1 234 . 1 1 27 27 ASN CA C 13 52.941 0.05 . 1 . . . . 27 . . . 6144 1 235 . 1 1 27 27 ASN HA H 1 4.512 0.03 . 1 . . . . 27 . . . 6144 1 236 . 1 1 27 27 ASN CB C 13 38.368 0.05 . 1 . . . . 27 . . . 6144 1 237 . 1 1 27 27 ASN HB3 H 1 2.447 0.03 . 2 . . . . 27 . . . 6144 1 238 . 1 1 27 27 ASN HB2 H 1 2.588 0.03 . 2 . . . . 27 . . . 6144 1 239 . 1 1 27 27 ASN HD21 H 1 7.301 0.03 . 2 . . . . 27 . . . 6144 1 240 . 1 1 27 27 ASN HD22 H 1 6.778 0.03 . 2 . . . . 27 . . . 6144 1 241 . 1 1 27 27 ASN ND2 N 15 108.825 0.03 . 1 . . . . 27 . . . 6144 1 242 . 1 1 28 28 CYS N N 15 115.261 0.03 . 1 . . . . 28 . . . 6144 1 243 . 1 1 28 28 CYS H H 1 7.355 0.03 . 1 . . . . 28 . . . 6144 1 244 . 1 1 28 28 CYS CA C 13 55.497 0.05 . 1 . . . . 28 . . . 6144 1 245 . 1 1 28 28 CYS HA H 1 4.179 0.03 . 1 . . . . 28 . . . 6144 1 246 . 1 1 28 28 CYS CB C 13 41.586 0.05 . 1 . . . . 28 . . . 6144 1 247 . 1 1 28 28 CYS HB3 H 1 2.564 0.03 . 2 . . . . 28 . . . 6144 1 248 . 1 1 28 28 CYS HB2 H 1 3.367 0.03 . 2 . . . . 28 . . . 6144 1 249 . 1 1 29 29 SER N N 15 113.704 0.03 . 1 . . . . 29 . . . 6144 1 250 . 1 1 29 29 SER H H 1 8.095 0.03 . 1 . . . . 29 . . . 6144 1 251 . 1 1 29 29 SER CA C 13 58.026 0.05 . 1 . . . . 29 . . . 6144 1 252 . 1 1 29 29 SER HA H 1 4.329 0.03 . 1 . . . . 29 . . . 6144 1 253 . 1 1 29 29 SER CB C 13 64.622 0.05 . 1 . . . . 29 . . . 6144 1 254 . 1 1 29 29 SER HB3 H 1 3.555 0.03 . 1 . . . . 29 . . . 6144 1 255 . 1 1 29 29 SER HB2 H 1 3.555 0.03 . 1 . . . . 29 . . . 6144 1 256 . 1 1 30 30 ILE N N 15 117.041 0.03 . 1 . . . . 30 . . . 6144 1 257 . 1 1 30 30 ILE H H 1 7.748 0.03 . 1 . . . . 30 . . . 6144 1 258 . 1 1 30 30 ILE CA C 13 60.181 0.05 . 1 . . . . 30 . . . 6144 1 259 . 1 1 30 30 ILE HA H 1 4.136 0.03 . 1 . . . . 30 . . . 6144 1 260 . 1 1 30 30 ILE CB C 13 39.444 0.05 . 1 . . . . 30 . . . 6144 1 261 . 1 1 30 30 ILE HB H 1 1.689 0.03 . 1 . . . . 30 . . . 6144 1 262 . 1 1 30 30 ILE CG1 C 13 27.233 0.05 . 2 . . . . 30 . . . 6144 1 263 . 1 1 30 30 ILE HG13 H 1 1.037 0.03 . 9 . . . . 30 . . . 6144 1 264 . 1 1 30 30 ILE HG12 H 1 1.284 0.03 . 9 . . . . 30 . . . 6144 1 265 . 1 1 30 30 ILE HD11 H 1 1.035 0.03 . 1 . . . . 30 . . . 6144 1 266 . 1 1 30 30 ILE HD12 H 1 1.035 0.03 . 1 . . . . 30 . . . 6144 1 267 . 1 1 30 30 ILE HD13 H 1 1.035 0.03 . 1 . . . . 30 . . . 6144 1 268 . 1 1 30 30 ILE HG21 H 1 0.755 0.03 . 4 . . . . 30 . . . 6144 1 269 . 1 1 30 30 ILE HG22 H 1 0.755 0.03 . 4 . . . . 30 . . . 6144 1 270 . 1 1 30 30 ILE HG23 H 1 0.755 0.03 . 4 . . . . 30 . . . 6144 1 271 . 1 1 31 31 HIS N N 15 119.607 0.03 . 1 . . . . 31 . . . 6144 1 272 . 1 1 31 31 HIS H H 1 8.273 0.03 . 1 . . . . 31 . . . 6144 1 273 . 1 1 31 31 HIS CA C 13 54.417 0.05 . 1 . . . . 31 . . . 6144 1 274 . 1 1 31 31 HIS HA H 1 4.665 0.03 . 1 . . . . 31 . . . 6144 1 275 . 1 1 31 31 HIS CB C 13 30.003 0.05 . 1 . . . . 31 . . . 6144 1 276 . 1 1 31 31 HIS HB3 H 1 2.878 0.03 . 2 . . . . 31 . . . 6144 1 277 . 1 1 31 31 HIS HB2 H 1 3.059 0.03 . 2 . . . . 31 . . . 6144 1 278 . 1 1 31 31 HIS HE1 H 1 6.523 0.03 . 1 . . . . 31 . . . 6144 1 279 . 1 1 32 32 VAL N N 15 115.600 0.03 . 1 . . . . 32 . . . 6144 1 280 . 1 1 32 32 VAL H H 1 7.879 0.03 . 1 . . . . 32 . . . 6144 1 281 . 1 1 32 32 VAL CA C 13 61.518 0.05 . 1 . . . . 32 . . . 6144 1 282 . 1 1 32 32 VAL HA H 1 4.321 0.03 . 1 . . . . 32 . . . 6144 1 283 . 1 1 32 32 VAL HB H 1 1.995 0.03 . 1 . . . . 32 . . . 6144 1 284 . 1 1 32 32 VAL HG21 H 1 0.826 0.03 . 4 . . . . 32 . . . 6144 1 285 . 1 1 32 32 VAL HG22 H 1 0.826 0.03 . 4 . . . . 32 . . . 6144 1 286 . 1 1 32 32 VAL HG23 H 1 0.826 0.03 . 4 . . . . 32 . . . 6144 1 287 . 1 1 32 32 VAL HG11 H 1 0.826 0.03 . 4 . . . . 32 . . . 6144 1 288 . 1 1 32 32 VAL HG12 H 1 0.826 0.03 . 4 . . . . 32 . . . 6144 1 289 . 1 1 32 32 VAL HG13 H 1 0.826 0.03 . 4 . . . . 32 . . . 6144 1 290 . 1 1 33 33 DHA CB C 13 27.188 0.05 . 1 . . . . 33 . . . 6144 1 291 . 1 1 33 33 DHA HB1 H 1 6.122 0.03 . 2 . . . . 33 . . . 6144 1 292 . 1 1 33 33 DHA HB2 H 1 5.556 0.03 . 2 . . . . 33 . . . 6144 1 293 . 1 1 34 34 LYS N N 15 113.751 0.03 . 1 . . . . 34 . . . 6144 1 294 . 1 1 34 34 LYS H H 1 8.474 0.03 . 1 . . . . 34 . . . 6144 1 295 . 1 1 34 34 LYS CA C 13 55.729 0.05 . 1 . . . . 34 . . . 6144 1 296 . 1 1 34 34 LYS HA H 1 4.067 0.03 . 1 . . . . 34 . . . 6144 1 297 . 1 1 34 34 LYS HB3 H 1 1.689 0.03 . 2 . . . . 34 . . . 6144 1 298 . 1 1 34 34 LYS HB2 H 1 1.777 0.03 . 2 . . . . 34 . . . 6144 1 299 . 1 1 34 34 LYS HG3 H 1 1.247 0.03 . 2 . . . . 34 . . . 6144 1 300 . 1 1 34 34 LYS HG2 H 1 1.355 0.03 . 2 . . . . 34 . . . 6144 1 301 . 1 1 34 34 LYS HD3 H 1 1.510 0.03 . 2 . . . . 34 . . . 6144 1 302 . 1 1 34 34 LYS HD2 H 1 1.595 0.03 . 2 . . . . 34 . . . 6144 1 303 . 1 1 34 34 LYS CE C 13 41.833 0.05 . 1 . . . . 34 . . . 6144 1 304 . 1 1 34 34 LYS HE3 H 1 2.751 0.03 . 1 . . . . 34 . . . 6144 1 305 . 1 1 34 34 LYS HE2 H 1 2.751 0.03 . 1 . . . . 34 . . . 6144 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 13 6144 1 1 12 6144 1 1 11 6144 1 2 40 6144 1 2 39 6144 1 2 38 6144 1 3 59 6144 1 3 58 6144 1 3 57 6144 1 3 56 6144 1 3 55 6144 1 3 54 6144 1 4 140 6144 1 4 139 6144 1 4 138 6144 1 4 137 6144 1 4 136 6144 1 4 135 6144 1 stop_ save_