data_16709 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16709 _Entry.Title ; Spatial structure of Lch-beta peptide from two-component lantibiotic system Lichenicidin VK21 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-05 _Entry.Accession_date 2010-02-05 _Entry.Last_release_date 2011-05-19 _Entry.Original_release_date 2011-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Konstantin Mineev . S. . 16709 2 Zakhar Shenkarev . O. . 16709 3 Tatiana Ovchinnikova . V. . 16709 4 Alexander Arseniev . S. . 16709 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16709 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID lantibiotics . 16709 latracine . 16709 LchA . 16709 NMR . 16709 structure . 16709 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16709 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 16709 '1H chemical shifts' 170 16709 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-05-19 2010-02-05 original author . 16709 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16707 'Lch-alpha peptide' 16709 PDB 2KTN 'BMRB Entry Tracking System' 16709 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16709 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20578714 _Citation.Full_citation . _Citation.Title 'Isolation, structure elucidation, and synergistic antibacterial activity of a novel two-component lantibiotic lichenicidin from Bacillus licheniformis VK21.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 30 _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 6462 _Citation.Page_last 6472 _Citation.Year 2010 _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 Zakhar Shenkarev . O. . 16709 1 2 Ekaterina Finkina . I. . 16709 1 3 Elina Nurmukhamedova . K. . 16709 1 4 Sergey Balandin . V. . 16709 1 5 Konstantin Mineev . S. . 16709 1 6 Kirill Nadezhdin . D. . 16709 1 7 Zoya Yakimenko . A. . 16709 1 8 Andrey Tagaev . A. . 16709 1 9 Yuri Temirov . V. . 16709 1 10 Alexander Arseniev . S. . 16709 1 11 Tatiana Ovchinnikova . V. . 16709 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID lantibiotics 16709 1 Lichenicidin 16709 1 NMR 16709 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16709 _Assembly.ID 1 _Assembly.Name LchB _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 LchB 1 $LchB A . yes native no no . . . 16709 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 peptide single . 1 . 1 2KT 1 1 O . 1 . 1 DBU 2 2 N . . . . . . . . . . 16709 1 2 peptide single . 1 . 1 DBU 2 2 O . 1 . 1 PRO 3 3 N . . . . . . . . . . 16709 1 3 peptide single . 1 . 1 PRO 3 3 O . 1 . 1 ALA 4 4 N . . . . . . . . . . 16709 1 4 peptide single . 1 . 1 ALA 4 4 O . 1 . 1 DBU 5 5 N . . . . . . . . . . 16709 1 5 peptide single . 1 . 1 DBU 5 5 O . 1 . 1 DBU 6 6 N . . . . . . . . . . 16709 1 6 peptide single . 1 . 1 DBU 6 6 O . 1 . 1 DAL 7 7 N . . . . . . . . . . 16709 1 7 peptide single . 1 . 1 DAL 7 7 O . 1 . 1 DHA 8 8 N . . . . . . . . . . 16709 1 8 peptide single . 1 . 1 ILE 12 12 O . 1 . 1 DBU 13 13 N . . . . . . . . . . 16709 1 9 peptide single . 1 . 1 DBU 13 13 O . 1 . 1 ALA 14 14 N . . . . . . . . . . 16709 1 10 peptide single . 1 . 1 VAL 16 16 O . 1 . 1 DBU 17 17 N . . . . . . . . . . 16709 1 11 peptide single . 1 . 1 DBU 17 17 O . 1 . 1 VAL 18 18 N . . . . . . . . . . 16709 1 12 peptide single . 1 . 1 VAL 18 18 O . 1 . 1 DAL 19 19 N . . . . . . . . . . 16709 1 13 peptide single . 1 . 1 DAL 19 19 O . 1 . 1 ALA 20 20 N . . . . . . . . . . 16709 1 14 peptide single . 1 . 1 PRO 24 24 O . 1 . 1 ABA 25 25 N . . . . . . . . . . 16709 1 15 peptide single . 1 . 1 ABA 25 25 O . 1 . 1 DBU 26 26 N . . . . . . . . . . 16709 1 16 peptide single . 1 . 1 DBU 26 26 O . 1 . 1 LYS 27 27 N . . . . . . . . . . 16709 1 17 peptide single . 1 . 1 CYS 28 28 O . 1 . 1 ABA 29 29 N . . . . . . . . . . 16709 1 18 peptide single . 1 . 1 ABA 29 29 O . 1 . 1 SER 30 30 N . . . . . . . . . . 16709 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 ABA 25 25 HB2 . 25 ABA HB2 16709 1 . . 1 1 ABA 29 29 HB2 . 29 ABA HB2 16709 1 . . 1 1 DAL 7 7 HB1 . 7 DAL HB1 16709 1 . . 1 1 DAL 19 19 HB1 . 19 DAL HB1 16709 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LchB _Entity.Sf_category entity _Entity.Sf_framecode LchB _Entity.Entry_ID 16709 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LchB _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXPAXXXXWTCIXAGVXVXA SLCPXXKCXSRC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 2014-05-12 loop_ _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 no PDB 2KTO . "Spatial Structure Of Lch-Beta Peptide From Two-Component Lantibiotic Lichenicidin Vk21" . . . . . 93.75 32 100.00 100.00 2.15e-02 . . . . 16709 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Lipid II binding' 16709 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 . 2KT . 16709 1 2 . DBU . 16709 1 3 . PRO . 16709 1 4 . ALA . 16709 1 5 . DBU . 16709 1 6 . DBU . 16709 1 7 . DAL . 16709 1 8 . DHA . 16709 1 9 . TRP . 16709 1 10 . THR . 16709 1 11 . CYS . 16709 1 12 . ILE . 16709 1 13 . DBU . 16709 1 14 . ALA . 16709 1 15 . GLY . 16709 1 16 . VAL . 16709 1 17 . DBU . 16709 1 18 . VAL . 16709 1 19 . DAL . 16709 1 20 . ALA . 16709 1 21 . SER . 16709 1 22 . LEU . 16709 1 23 . CYS . 16709 1 24 . PRO . 16709 1 25 . ABA . 16709 1 26 . DBU . 16709 1 27 . LYS . 16709 1 28 . CYS . 16709 1 29 . ABA . 16709 1 30 . SER . 16709 1 31 . ARG . 16709 1 32 . CYS . 16709 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 . 2KT 1 1 16709 1 . DBU 2 2 16709 1 . PRO 3 3 16709 1 . ALA 4 4 16709 1 . DBU 5 5 16709 1 . DBU 6 6 16709 1 . DAL 7 7 16709 1 . DHA 8 8 16709 1 . TRP 9 9 16709 1 . THR 10 10 16709 1 . CYS 11 11 16709 1 . ILE 12 12 16709 1 . DBU 13 13 16709 1 . ALA 14 14 16709 1 . GLY 15 15 16709 1 . VAL 16 16 16709 1 . DBU 17 17 16709 1 . VAL 18 18 16709 1 . DAL 19 19 16709 1 . ALA 20 20 16709 1 . SER 21 21 16709 1 . LEU 22 22 16709 1 . CYS 23 23 16709 1 . PRO 24 24 16709 1 . ABA 25 25 16709 1 . DBU 26 26 16709 1 . LYS 27 27 16709 1 . CYS 28 28 16709 1 . ABA 29 29 16709 1 . SER 30 30 16709 1 . ARG 31 31 16709 1 . CYS 32 32 16709 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 16709 _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 $LchB . 1402 organism . 'Bacillus licheniformis' 'Bacillus licheniformis' . . Eubacteria . Bacillus licheniformis VK21 . . . . . . . . . . . . . . . . . . . . 16709 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 16709 _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 $LchB . 'purified from the natural source' 'Bacillus Licheniformis' . . . Bacillus Licheniformis VK21 . . . . . . . . . . . . . . . none . . . . . . 16709 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 16709 _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 Nov 18 12:28:17 2011 ; _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' 1.5.0 16709 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16709 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16709 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 16709 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 16709 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 16709 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 16709 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 16709 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16709 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 . 16709 ABA CA . CA . . C . . S 0 . . . . no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 16709 ABA C . C . . C . . N 0 . . . . no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 16709 ABA O . O . . O . . N 0 . . . . no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 16709 ABA CB . CB . . C . . N 0 . . . . no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 16709 ABA CG . CG . . C . . N 0 . . . . no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 16709 ABA OXT . OXT . . O . . N 0 . . . . no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 16709 ABA H . H . . H . . N 0 . . . . no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 16709 ABA HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 16709 ABA HA . HA . . H . . N 0 . . . . no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 16709 ABA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 16709 ABA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 16709 ABA HG1 . HG1 . . H . . N 0 . . . . no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 16709 ABA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 16709 ABA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 16709 ABA HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 16709 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 . 16709 ABA 2 . SING N H no N 2 . 16709 ABA 3 . SING N HN2 no N 3 . 16709 ABA 4 . SING CA C no N 4 . 16709 ABA 5 . SING CA CB no N 5 . 16709 ABA 6 . SING CA HA no N 6 . 16709 ABA 7 . DOUB C O no N 7 . 16709 ABA 8 . SING C OXT no N 8 . 16709 ABA 9 . SING CB CG no N 9 . 16709 ABA 10 . SING CB HB3 no N 10 . 16709 ABA 11 . SING CB HB2 no N 11 . 16709 ABA 12 . SING CG HG1 no N 12 . 16709 ABA 13 . SING CG HG3 no N 13 . 16709 ABA 14 . SING CG HG2 no N 14 . 16709 ABA 15 . SING OXT HXT no N 15 . 16709 ABA stop_ save_ save_chem_comp_2KT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2KT _Chem_comp.Entry_ID 16709 _Chem_comp.ID 2KT _Chem_comp.Provenance . _Chem_comp.Name '2-KETOBUTYRIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 2KT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-12-10 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2KT _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 '2-OXOBUTANOIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H6 O3' _Chem_comp.Formula_weight 102.089 _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 Nov 11 14:36:57 2011 ; _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(=O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 16709 2KT CCC(=O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 16709 2KT CCC(=O)C(O)=O SMILES CACTVS 3.370 16709 2KT CCC(=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 16709 2KT InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) InChI InChI 1.03 16709 2KT O=C(C(=O)O)CC SMILES ACDLabs 12.01 16709 2KT TYEYBOSBBBHJIV-UHFFFAOYSA-N InChIKey InChI 1.03 16709 2KT 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-oxobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 16709 2KT '2-oxobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 16709 2KT 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 C4 . C4 . . C . . N 0 . . . . no no . . . . 80.714 . 24.110 . -7.077 . 2.738 0.112 -0.000 1 . 16709 2KT C3 . C3 . . C . . N 0 . . . . no no . . . . 80.022 . 22.890 . -6.465 . 1.374 0.804 -0.000 2 . 16709 2KT C2 . C2 . . C . . N 0 . . . . no no . . . . 80.919 . 22.137 . -5.478 . 0.283 -0.236 -0.000 3 . 16709 2KT O3 . O3 . . O . . N 0 . . . . no no . . . . 82.144 . 22.149 . -5.589 . 0.568 -1.410 -0.000 4 . 16709 2KT C1 . C1 . . C . . N 0 . . . . no no . . . . 80.289 . 21.356 . -4.319 . -1.147 0.184 0.000 5 . 16709 2KT O1 . O1 . . O . . N 0 . . . . no yes . . . . 79.328 . 21.821 . -3.710 . -2.121 -0.745 0.000 6 . 16709 2KT O2 . O2 . . O . . N 0 . . . . no no . . . . 80.777 . 20.281 . -3.973 . -1.433 1.362 0.000 7 . 16709 2KT H41 . H41 . . H . . N 0 . . . . no no . . . . 80.027 . 24.610 . -7.775 . 2.830 -0.510 0.890 8 . 16709 2KT H42 . H42 . . H . . N 0 . . . . no no . . . . 80.998 . 24.810 . -6.277 . 2.830 -0.510 -0.890 9 . 16709 2KT H43 . H43 . . H . . N 0 . . . . no no . . . . 81.615 . 23.787 . -7.619 . 3.527 0.864 -0.000 10 . 16709 2KT H31 . H31 . . H . . N 0 . . . . no no . . . . 79.125 . 23.232 . -5.928 . 1.282 1.427 0.890 11 . 16709 2KT H32 . H32 . . H . . N 0 . . . . no no . . . . 79.746 . 22.203 . -7.278 . 1.282 1.427 -0.890 12 . 16709 2KT HO1 . HO1 . . H . . N 0 . . . . no yes . . . . 79.085 . 21.233 . -3.005 . -3.034 -0.424 0.000 13 . 16709 2KT 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 C4 C3 no N 1 . 16709 2KT 2 . SING C4 H41 no N 2 . 16709 2KT 3 . SING C4 H42 no N 3 . 16709 2KT 4 . SING C4 H43 no N 4 . 16709 2KT 5 . SING C3 C2 no N 5 . 16709 2KT 6 . SING C3 H31 no N 6 . 16709 2KT 7 . SING C3 H32 no N 7 . 16709 2KT 8 . DOUB C2 O3 no N 8 . 16709 2KT 9 . SING C2 C1 no N 9 . 16709 2KT 10 . SING C1 O1 no N 10 . 16709 2KT 11 . DOUB C1 O2 no N 11 . 16709 2KT 12 . SING O1 HO1 no N 12 . 16709 2KT stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 16709 _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 Nov 11 14:43:49 2011 ; _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 16709 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16709 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 16709 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 16709 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 16709 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 16709 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 16709 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 16709 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16709 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 . 16709 DHA CA . CA . . C . . N 0 . . . . no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 16709 DHA CB . CB . . C . . N 0 . . . . no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 16709 DHA C . C . . C . . N 0 . . . . no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 16709 DHA O . O . . O . . N 0 . . . . no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 16709 DHA OXT . OXT . . O . . N 0 . . . . no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 16709 DHA H . H . . H . . N 0 . . . . no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 16709 DHA H2 . H2 . . H . . N 0 . . . . no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 16709 DHA HB1 . HB1 . . H . . N 0 . . . . no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 16709 DHA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 16709 DHA HXT . HXT . . H . . N 0 . . . . no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 16709 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 . 16709 DHA 2 . SING N H no N 2 . 16709 DHA 3 . SING N H2 no N 3 . 16709 DHA 4 . DOUB CA CB no N 4 . 16709 DHA 5 . SING CA C no N 5 . 16709 DHA 6 . SING CB HB1 no N 6 . 16709 DHA 7 . SING CB HB2 no N 7 . 16709 DHA 8 . DOUB C O no N 8 . 16709 DHA 9 . SING C OXT no N 9 . 16709 DHA 10 . SING OXT HXT no N 10 . 16709 DHA stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 16709 _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 Nov 11 14:45:05 2011 ; _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(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16709 DBU CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16709 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16709 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 16709 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 16709 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 16709 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 16709 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 16709 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16709 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 . 16709 DBU CA . CA . . C . . N 0 . . . . no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 16709 DBU CB . CB . . C . . N 0 . . . . no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 16709 DBU CG . CG . . C . . N 0 . . . . no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 16709 DBU C . C . . C . . N 0 . . . . no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 16709 DBU O . O . . O . . N 0 . . . . no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 16709 DBU OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 16709 DBU H . H . . H . . N 0 . . . . no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 16709 DBU H2 . H2 . . H . . N 0 . . . . no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 16709 DBU HB . HB . . H . . N 0 . . . . no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 16709 DBU HG1 . HG1 . . H . . N 0 . . . . no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 16709 DBU HG2 . HG2 . . H . . N 0 . . . . no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 16709 DBU HG3 . HG3 . . H . . N 0 . . . . no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 16709 DBU HXT . HXT . . H . . N 0 . . . . no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 16709 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 . 16709 DBU 2 . SING N H no N 2 . 16709 DBU 3 . SING N H2 no N 3 . 16709 DBU 4 . DOUB CA CB no Z 4 . 16709 DBU 5 . SING CA C no N 5 . 16709 DBU 6 . SING CB CG no N 6 . 16709 DBU 7 . SING CB HB no N 7 . 16709 DBU 8 . SING CG HG1 no N 8 . 16709 DBU 9 . SING CG HG2 no N 9 . 16709 DBU 10 . SING CG HG3 no N 10 . 16709 DBU 11 . DOUB C O no N 11 . 16709 DBU 12 . SING C OXT no N 12 . 16709 DBU 13 . SING OXT HXT no N 13 . 16709 DBU stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 16709 _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 Nov 11 14:46:22 2011 ; _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 16709 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16709 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16709 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 16709 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 16709 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 16709 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 16709 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 16709 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 16709 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 . 16709 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 16709 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 16709 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 16709 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 16709 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 16709 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 16709 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 16709 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 16709 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 16709 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 16709 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 16709 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 16709 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 . 16709 DAL 2 . SING N H no N 2 . 16709 DAL 3 . SING N H2 no N 3 . 16709 DAL 4 . SING CA CB no N 4 . 16709 DAL 5 . SING CA C no N 5 . 16709 DAL 6 . SING CA HA no N 6 . 16709 DAL 7 . SING CB HB1 no N 7 . 16709 DAL 8 . SING CB HB2 no N 8 . 16709 DAL 9 . SING CB HB3 no N 9 . 16709 DAL 10 . DOUB C O no N 10 . 16709 DAL 11 . SING C OXT no N 11 . 16709 DAL 12 . SING OXT HXT no N 12 . 16709 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16709 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 LchB 'natural abundance' . . 1 $LchB . . 0.5 . . mM . . . . 16709 1 2 methanol '[U-100% 2H]' . . . . . . 500 . . mg . . . . 16709 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 16709 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 0.1 pH 16709 1 pressure 1 . atm 16709 1 temperature 300 . K 16709 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16709 _Software.ID 1 _Software.Name CARA _Software.Version 1.5.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16709 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16709 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16709 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16709 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16709 2 processing 16709 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16709 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16709 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16709 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16709 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 16709 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 16709 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 16709 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16709 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16709 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16709 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16709 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 16709 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '13C were referenced indirectly, with 0 ppm corresponding to TMS signal' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 16709 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 16709 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 16709 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'spectral resolution' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 16709 1 2 '2D 1H-1H NOESY' . . . 16709 1 3 '2D 1H-1H TOCSY' . . . 16709 1 4 '2D 1H-13C HSQC' . . . 16709 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 2KT C4 C 13 5.852 0.400 . 1 . . . . 1 2KT C4 . 16709 1 2 . 1 1 1 1 2KT Q4 H 1 0.980 0.020 . 1 . . . . 1 2KT Q4 . 16709 1 3 . 1 1 1 1 2KT C3 C 13 30.078 0.400 . 1 . . . . 1 2KT C3 . 16709 1 4 . 1 1 1 1 2KT H32 H 1 2.817 0.020 . 2 . . . . 1 2KT H32 . 16709 1 5 . 1 1 1 1 2KT H33 H 1 2.817 0.020 . 2 . . . . 1 2KT H33 . 16709 1 6 . 1 1 2 2 DBU H H 1 10.195 0.020 . 1 . . . . 2 DBU H . 16709 1 7 . 1 1 2 2 DBU CB C 13 124.946 0.400 . 1 . . . . 2 DBU CB . 16709 1 8 . 1 1 2 2 DBU HB H 1 5.957 0.020 . 1 . . . . 2 DBU HB . 16709 1 9 . 1 1 2 2 DBU CG C 13 11.162 0.400 . 1 . . . . 2 DBU CG . 16709 1 10 . 1 1 2 2 DBU QG H 1 1.822 0.020 . 1 . . . . 2 DBU QG . 16709 1 11 . 1 1 3 3 PRO HA H 1 4.426 0.020 . 1 . . . . 3 PRO HA . 16709 1 12 . 1 1 3 3 PRO HB2 H 1 1.963 0.020 . 2 . . . . 3 PRO HB2 . 16709 1 13 . 1 1 3 3 PRO HB3 H 1 1.963 0.020 . 2 . . . . 3 PRO HB3 . 16709 1 14 . 1 1 3 3 PRO HD2 H 1 3.638 0.020 . 2 . . . . 3 PRO HD2 . 16709 1 15 . 1 1 3 3 PRO HD3 H 1 3.566 0.020 . 2 . . . . 3 PRO HD3 . 16709 1 16 . 1 1 3 3 PRO HG2 H 1 2.379 0.020 . 2 . . . . 3 PRO HG2 . 16709 1 17 . 1 1 3 3 PRO HG3 H 1 1.963 0.020 . 2 . . . . 3 PRO HG3 . 16709 1 18 . 1 1 3 3 PRO CA C 13 61.703 0.400 . 1 . . . . 3 PRO CA . 16709 1 19 . 1 1 3 3 PRO CB C 13 24.549 0.400 . 1 . . . . 3 PRO CB . 16709 1 20 . 1 1 3 3 PRO CD C 13 49.638 0.400 . 1 . . . . 3 PRO CD . 16709 1 21 . 1 1 3 3 PRO CG C 13 29.446 0.400 . 1 . . . . 3 PRO CG . 16709 1 22 . 1 1 4 4 ALA H H 1 8.115 0.020 . 1 . . . . 4 ALA H . 16709 1 23 . 1 1 4 4 ALA HA H 1 4.326 0.020 . 1 . . . . 4 ALA HA . 16709 1 24 . 1 1 4 4 ALA HB1 H 1 1.492 0.020 . 1 . . . . 4 ALA HB . 16709 1 25 . 1 1 4 4 ALA HB2 H 1 1.492 0.020 . 1 . . . . 4 ALA HB . 16709 1 26 . 1 1 4 4 ALA HB3 H 1 1.492 0.020 . 1 . . . . 4 ALA HB . 16709 1 27 . 1 1 4 4 ALA CA C 13 50.503 0.400 . 1 . . . . 4 ALA CA . 16709 1 28 . 1 1 4 4 ALA CB C 13 15.660 0.400 . 1 . . . . 4 ALA CB . 16709 1 29 . 1 1 5 5 DBU H H 1 9.040 0.020 . 1 . . . . 5 DBU H . 16709 1 30 . 1 1 5 5 DBU CB C 13 127.731 0.400 . 1 . . . . 5 DBU CB . 16709 1 31 . 1 1 5 5 DBU HB H 1 6.391 0.020 . 1 . . . . 5 DBU HB . 16709 1 32 . 1 1 5 5 DBU CG C 13 11.681 0.400 . 1 . . . . 5 DBU CG . 16709 1 33 . 1 1 5 5 DBU QG H 1 1.810 0.020 . 1 . . . . 5 DBU QG . 16709 1 34 . 1 1 6 6 DBU H H 1 9.458 0.020 . 1 . . . . 6 DBU H . 16709 1 35 . 1 1 6 6 DBU CB C 13 131.251 0.400 . 1 . . . . 6 DBU CB . 16709 1 36 . 1 1 6 6 DBU HB H 1 6.672 0.020 . 1 . . . . 6 DBU HB . 16709 1 37 . 1 1 6 6 DBU CG C 13 11.798 0.400 . 1 . . . . 6 DBU CG . 16709 1 38 . 1 1 6 6 DBU QG H 1 1.846 0.020 . 1 . . . . 6 DBU QG . 16709 1 39 . 1 1 7 7 DAL H H 1 8.014 0.020 . 1 . . . . 7 DAL H . 16709 1 40 . 1 1 7 7 DAL CA C 13 55.325 0.400 . 1 . . . . 7 DAL CA . 16709 1 41 . 1 1 7 7 DAL HA H 1 4.433 0.020 . 1 . . . . 7 DAL HA . 16709 1 42 . 1 1 7 7 DAL CB C 13 32.223 0.400 . 1 . . . . 7 DAL CB . 16709 1 43 . 1 1 7 7 DAL HB2 H 1 3.309 0.020 . 2 . . . . 7 DAL HB2 . 16709 1 44 . 1 1 7 7 DAL HB3 H 1 3.078 0.020 . 2 . . . . 7 DAL HB3 . 16709 1 45 . 1 1 8 8 DHA H H 1 9.432 0.020 . 1 . . . . 8 DHA H . 16709 1 46 . 1 1 8 8 DHA CA C 13 107.652 0.400 . 1 . . . . 8 DHA CA . 16709 1 47 . 1 1 8 8 DHA HB2 H 1 5.441 0.020 . 2 . . . . 8 DHA HB2 . 16709 1 48 . 1 1 8 8 DHA HB3 H 1 5.097 0.020 . 2 . . . . 8 DHA HB3 . 16709 1 49 . 1 1 9 9 TRP H H 1 9.103 0.020 . 1 . . . . 9 TRP H . 16709 1 50 . 1 1 9 9 TRP HA H 1 4.468 0.020 . 1 . . . . 9 TRP HA . 16709 1 51 . 1 1 9 9 TRP HB2 H 1 3.351 0.020 . 2 . . . . 9 TRP HB2 . 16709 1 52 . 1 1 9 9 TRP HB3 H 1 3.351 0.020 . 2 . . . . 9 TRP HB3 . 16709 1 53 . 1 1 9 9 TRP HD1 H 1 7.203 0.020 . 1 . . . . 9 TRP HD1 . 16709 1 54 . 1 1 9 9 TRP HE1 H 1 10.396 0.020 . 1 . . . . 9 TRP HE1 . 16709 1 55 . 1 1 9 9 TRP HE3 H 1 7.567 0.020 . 1 . . . . 9 TRP HE3 . 16709 1 56 . 1 1 9 9 TRP HH2 H 1 7.127 0.020 . 1 . . . . 9 TRP HH2 . 16709 1 57 . 1 1 9 9 TRP HZ2 H 1 7.366 0.020 . 1 . . . . 9 TRP HZ2 . 16709 1 58 . 1 1 9 9 TRP HZ3 H 1 7.035 0.020 . 1 . . . . 9 TRP HZ3 . 16709 1 59 . 1 1 9 9 TRP CA C 13 58.172 0.400 . 1 . . . . 9 TRP CA . 16709 1 60 . 1 1 9 9 TRP CB C 13 27.084 0.400 . 1 . . . . 9 TRP CB . 16709 1 61 . 1 1 9 9 TRP CD1 C 13 123.317 0.400 . 1 . . . . 9 TRP CD1 . 16709 1 62 . 1 1 9 9 TRP CE3 C 13 117.416 0.400 . 1 . . . . 9 TRP CE3 . 16709 1 63 . 1 1 9 9 TRP CH2 C 13 121.133 0.400 . 1 . . . . 9 TRP CH2 . 16709 1 64 . 1 1 9 9 TRP CZ2 C 13 111.398 0.400 . 1 . . . . 9 TRP CZ2 . 16709 1 65 . 1 1 9 9 TRP CZ3 C 13 118.508 0.400 . 1 . . . . 9 TRP CZ3 . 16709 1 66 . 1 1 10 10 THR H H 1 8.030 0.020 . 1 . . . . 10 THR H . 16709 1 67 . 1 1 10 10 THR HA H 1 3.819 0.020 . 1 . . . . 10 THR HA . 16709 1 68 . 1 1 10 10 THR HB H 1 4.383 0.020 . 1 . . . . 10 THR HB . 16709 1 69 . 1 1 10 10 THR HG21 H 1 1.270 0.020 . 1 . . . . 10 THR HG2 . 16709 1 70 . 1 1 10 10 THR HG22 H 1 1.270 0.020 . 1 . . . . 10 THR HG2 . 16709 1 71 . 1 1 10 10 THR HG23 H 1 1.270 0.020 . 1 . . . . 10 THR HG2 . 16709 1 72 . 1 1 10 10 THR CA C 13 64.229 0.400 . 1 . . . . 10 THR CA . 16709 1 73 . 1 1 10 10 THR CB C 13 65.645 0.400 . 1 . . . . 10 THR CB . 16709 1 74 . 1 1 10 10 THR CG2 C 13 19.256 0.400 . 1 . . . . 10 THR CG2 . 16709 1 75 . 1 1 11 11 CYS H H 1 8.018 0.020 . 1 . . . . 11 CYS H . 16709 1 76 . 1 1 11 11 CYS HA H 1 3.858 0.020 . 1 . . . . 11 CYS HA . 16709 1 77 . 1 1 11 11 CYS HB2 H 1 3.167 0.020 . 2 . . . . 11 CYS HB2 . 16709 1 78 . 1 1 11 11 CYS HB3 H 1 2.847 0.020 . 2 . . . . 11 CYS HB3 . 16709 1 79 . 1 1 11 11 CYS CA C 13 57.844 0.400 . 1 . . . . 11 CYS CA . 16709 1 80 . 1 1 11 11 CYS CB C 13 32.190 0.400 . 1 . . . . 11 CYS CB . 16709 1 81 . 1 1 12 12 ILE H H 1 8.197 0.020 . 1 . . . . 12 ILE H . 16709 1 82 . 1 1 12 12 ILE HA H 1 3.673 0.020 . 1 . . . . 12 ILE HA . 16709 1 83 . 1 1 12 12 ILE HB H 1 1.993 0.020 . 1 . . . . 12 ILE HB . 16709 1 84 . 1 1 12 12 ILE HD11 H 1 0.643 0.020 . 1 . . . . 12 ILE HD1 . 16709 1 85 . 1 1 12 12 ILE HD12 H 1 0.643 0.020 . 1 . . . . 12 ILE HD1 . 16709 1 86 . 1 1 12 12 ILE HD13 H 1 0.643 0.020 . 1 . . . . 12 ILE HD1 . 16709 1 87 . 1 1 12 12 ILE HG12 H 1 1.672 0.020 . 2 . . . . 12 ILE HG12 . 16709 1 88 . 1 1 12 12 ILE HG13 H 1 1.054 0.020 . 2 . . . . 12 ILE HG13 . 16709 1 89 . 1 1 12 12 ILE HG21 H 1 0.863 0.020 . 1 . . . . 12 ILE HG2 . 16709 1 90 . 1 1 12 12 ILE HG22 H 1 0.863 0.020 . 1 . . . . 12 ILE HG2 . 16709 1 91 . 1 1 12 12 ILE HG23 H 1 0.863 0.020 . 1 . . . . 12 ILE HG2 . 16709 1 92 . 1 1 12 12 ILE CA C 13 62.744 0.400 . 1 . . . . 12 ILE CA . 16709 1 93 . 1 1 12 12 ILE CB C 13 34.926 0.400 . 1 . . . . 12 ILE CB . 16709 1 94 . 1 1 12 12 ILE CD1 C 13 9.322 0.400 . 1 . . . . 12 ILE CD1 . 16709 1 95 . 1 1 12 12 ILE CG1 C 13 26.088 0.400 . 1 . . . . 12 ILE CG1 . 16709 1 96 . 1 1 12 12 ILE CG2 C 13 14.012 0.400 . 1 . . . . 12 ILE CG2 . 16709 1 97 . 1 1 13 13 DBU H H 1 9.576 0.020 . 1 . . . . 13 DBU H . 16709 1 98 . 1 1 13 13 DBU CB C 13 127.948 0.400 . 1 . . . . 13 DBU CB . 16709 1 99 . 1 1 13 13 DBU HB H 1 6.213 0.020 . 1 . . . . 13 DBU HB . 16709 1 100 . 1 1 13 13 DBU CG C 13 10.993 0.400 . 1 . . . . 13 DBU CG . 16709 1 101 . 1 1 13 13 DBU QG H 1 1.430 0.020 . 1 . . . . 13 DBU QG . 16709 1 102 . 1 1 14 14 ALA H H 1 7.931 0.020 . 1 . . . . 14 ALA H . 16709 1 103 . 1 1 14 14 ALA HA H 1 4.139 0.020 . 1 . . . . 14 ALA HA . 16709 1 104 . 1 1 14 14 ALA HB1 H 1 1.483 0.020 . 1 . . . . 14 ALA HB . 16709 1 105 . 1 1 14 14 ALA HB2 H 1 1.483 0.020 . 1 . . . . 14 ALA HB . 16709 1 106 . 1 1 14 14 ALA HB3 H 1 1.483 0.020 . 1 . . . . 14 ALA HB . 16709 1 107 . 1 1 14 14 ALA CA C 13 52.007 0.400 . 1 . . . . 14 ALA CA . 16709 1 108 . 1 1 14 14 ALA CB C 13 15.126 0.400 . 1 . . . . 14 ALA CB . 16709 1 109 . 1 1 15 15 GLY H H 1 7.931 0.020 . 1 . . . . 15 GLY H . 16709 1 110 . 1 1 15 15 GLY HA2 H 1 3.890 0.020 . 2 . . . . 15 GLY HA2 . 16709 1 111 . 1 1 15 15 GLY HA3 H 1 3.862 0.020 . 2 . . . . 15 GLY HA3 . 16709 1 112 . 1 1 15 15 GLY CA C 13 44.078 0.400 . 1 . . . . 15 GLY CA . 16709 1 113 . 1 1 16 16 VAL H H 1 8.270 0.020 . 1 . . . . 16 VAL H . 16709 1 114 . 1 1 16 16 VAL HA H 1 3.775 0.020 . 1 . . . . 16 VAL HA . 16709 1 115 . 1 1 16 16 VAL HB H 1 2.301 0.020 . 1 . . . . 16 VAL HB . 16709 1 116 . 1 1 16 16 VAL HG11 H 1 1.002 0.020 . 2 . . . . 16 VAL HG1 . 16709 1 117 . 1 1 16 16 VAL HG12 H 1 1.002 0.020 . 2 . . . . 16 VAL HG1 . 16709 1 118 . 1 1 16 16 VAL HG13 H 1 1.002 0.020 . 2 . . . . 16 VAL HG1 . 16709 1 119 . 1 1 16 16 VAL HG21 H 1 0.989 0.020 . 2 . . . . 16 VAL HG2 . 16709 1 120 . 1 1 16 16 VAL HG22 H 1 0.989 0.020 . 2 . . . . 16 VAL HG2 . 16709 1 121 . 1 1 16 16 VAL HG23 H 1 0.989 0.020 . 2 . . . . 16 VAL HG2 . 16709 1 122 . 1 1 16 16 VAL CA C 13 63.893 0.400 . 1 . . . . 16 VAL CA . 16709 1 123 . 1 1 16 16 VAL CB C 13 28.673 0.400 . 1 . . . . 16 VAL CB . 16709 1 124 . 1 1 16 16 VAL CG1 C 13 19.313 0.400 . 1 . . . . 16 VAL CG1 . 16709 1 125 . 1 1 16 16 VAL CG2 C 13 18.090 0.400 . 1 . . . . 16 VAL CG2 . 16709 1 126 . 1 1 17 17 DBU H H 1 9.439 0.020 . 1 . . . . 17 DBU H . 16709 1 127 . 1 1 17 17 DBU CB C 13 128.295 0.400 . 1 . . . . 17 DBU CB . 16709 1 128 . 1 1 17 17 DBU HB H 1 6.339 0.020 . 1 . . . . 17 DBU HB . 16709 1 129 . 1 1 17 17 DBU CG C 13 11.411 0.400 . 1 . . . . 17 DBU CG . 16709 1 130 . 1 1 17 17 DBU QG H 1 1.813 0.020 . 1 . . . . 17 DBU QG . 16709 1 131 . 1 1 18 18 VAL H H 1 7.935 0.020 . 1 . . . . 18 VAL H . 16709 1 132 . 1 1 18 18 VAL HA H 1 3.804 0.020 . 1 . . . . 18 VAL HA . 16709 1 133 . 1 1 18 18 VAL HB H 1 2.270 0.020 . 1 . . . . 18 VAL HB . 16709 1 134 . 1 1 18 18 VAL HG11 H 1 1.114 0.020 . 2 . . . . 18 VAL HG1 . 16709 1 135 . 1 1 18 18 VAL HG12 H 1 1.114 0.020 . 2 . . . . 18 VAL HG1 . 16709 1 136 . 1 1 18 18 VAL HG13 H 1 1.114 0.020 . 2 . . . . 18 VAL HG1 . 16709 1 137 . 1 1 18 18 VAL HG21 H 1 0.996 0.020 . 2 . . . . 18 VAL HG2 . 16709 1 138 . 1 1 18 18 VAL HG22 H 1 0.996 0.020 . 2 . . . . 18 VAL HG2 . 16709 1 139 . 1 1 18 18 VAL HG23 H 1 0.996 0.020 . 2 . . . . 18 VAL HG2 . 16709 1 140 . 1 1 18 18 VAL CA C 13 63.830 0.400 . 1 . . . . 18 VAL CA . 16709 1 141 . 1 1 18 18 VAL CB C 13 28.970 0.400 . 1 . . . . 18 VAL CB . 16709 1 142 . 1 1 18 18 VAL CG1 C 13 19.532 0.400 . 1 . . . . 18 VAL CG1 . 16709 1 143 . 1 1 18 18 VAL CG2 C 13 18.475 0.400 . 1 . . . . 18 VAL CG2 . 16709 1 144 . 1 1 19 19 DAL H H 1 8.620 0.020 . 1 . . . . 19 DAL H . 16709 1 145 . 1 1 19 19 DAL CA C 13 57.703 0.400 . 1 . . . . 19 DAL CA . 16709 1 146 . 1 1 19 19 DAL HA H 1 4.050 0.020 . 1 . . . . 19 DAL HA . 16709 1 147 . 1 1 19 19 DAL CB C 13 29.094 0.400 . 1 . . . . 19 DAL CB . 16709 1 148 . 1 1 19 19 DAL HB2 H 1 3.987 0.020 . 2 . . . . 19 DAL HB2 . 16709 1 149 . 1 1 19 19 DAL HB3 H 1 2.555 0.020 . 2 . . . . 19 DAL HB3 . 16709 1 150 . 1 1 20 20 ALA H H 1 8.671 0.020 . 1 . . . . 20 ALA H . 16709 1 151 . 1 1 20 20 ALA HA H 1 4.051 0.020 . 1 . . . . 20 ALA HA . 16709 1 152 . 1 1 20 20 ALA HB1 H 1 1.410 0.020 . 1 . . . . 20 ALA HB . 16709 1 153 . 1 1 20 20 ALA HB2 H 1 1.410 0.020 . 1 . . . . 20 ALA HB . 16709 1 154 . 1 1 20 20 ALA HB3 H 1 1.410 0.020 . 1 . . . . 20 ALA HB . 16709 1 155 . 1 1 20 20 ALA CA C 13 52.605 0.400 . 1 . . . . 20 ALA CA . 16709 1 156 . 1 1 20 20 ALA CB C 13 15.298 0.400 . 1 . . . . 20 ALA CB . 16709 1 157 . 1 1 21 21 SER H H 1 7.458 0.020 . 1 . . . . 21 SER H . 16709 1 158 . 1 1 21 21 SER HA H 1 4.583 0.020 . 1 . . . . 21 SER HA . 16709 1 159 . 1 1 21 21 SER HB2 H 1 3.934 0.020 . 2 . . . . 21 SER HB2 . 16709 1 160 . 1 1 21 21 SER HB3 H 1 3.840 0.020 . 2 . . . . 21 SER HB3 . 16709 1 161 . 1 1 21 21 SER CA C 13 57.580 0.400 . 1 . . . . 21 SER CA . 16709 1 162 . 1 1 21 21 SER CB C 13 62.393 0.400 . 1 . . . . 21 SER CB . 16709 1 163 . 1 1 22 22 LEU H H 1 8.190 0.020 . 1 . . . . 22 LEU H . 16709 1 164 . 1 1 22 22 LEU HA H 1 4.568 0.020 . 1 . . . . 22 LEU HA . 16709 1 165 . 1 1 22 22 LEU HB2 H 1 1.694 0.020 . 2 . . . . 22 LEU HB2 . 16709 1 166 . 1 1 22 22 LEU HB3 H 1 1.641 0.020 . 2 . . . . 22 LEU HB3 . 16709 1 167 . 1 1 22 22 LEU HD11 H 1 0.917 0.020 . 2 . . . . 22 LEU HD1 . 16709 1 168 . 1 1 22 22 LEU HD12 H 1 0.917 0.020 . 2 . . . . 22 LEU HD1 . 16709 1 169 . 1 1 22 22 LEU HD13 H 1 0.917 0.020 . 2 . . . . 22 LEU HD1 . 16709 1 170 . 1 1 22 22 LEU HD21 H 1 0.901 0.020 . 2 . . . . 22 LEU HD2 . 16709 1 171 . 1 1 22 22 LEU HD22 H 1 0.901 0.020 . 2 . . . . 22 LEU HD2 . 16709 1 172 . 1 1 22 22 LEU HD23 H 1 0.901 0.020 . 2 . . . . 22 LEU HD2 . 16709 1 173 . 1 1 22 22 LEU HG H 1 1.723 0.020 . 1 . . . . 22 LEU HG . 16709 1 174 . 1 1 22 22 LEU CA C 13 52.007 0.400 . 1 . . . . 22 LEU CA . 16709 1 175 . 1 1 22 22 LEU CB C 13 42.388 0.400 . 1 . . . . 22 LEU CB . 16709 1 176 . 1 1 22 22 LEU CD1 C 13 22.478 0.400 . 1 . . . . 22 LEU CD1 . 16709 1 177 . 1 1 22 22 LEU CD2 C 13 20.221 0.400 . 1 . . . . 22 LEU CD2 . 16709 1 178 . 1 1 22 22 LEU CG C 13 23.905 0.400 . 1 . . . . 22 LEU CG . 16709 1 179 . 1 1 23 23 CYS H H 1 9.022 0.020 . 1 . . . . 23 CYS H . 16709 1 180 . 1 1 23 23 CYS HA H 1 4.605 0.020 . 1 . . . . 23 CYS HA . 16709 1 181 . 1 1 23 23 CYS HB2 H 1 3.747 0.020 . 2 . . . . 23 CYS HB2 . 16709 1 182 . 1 1 23 23 CYS HB3 H 1 2.605 0.020 . 2 . . . . 23 CYS HB3 . 16709 1 183 . 1 1 23 23 CYS CA C 13 58.289 0.400 . 1 . . . . 23 CYS CA . 16709 1 184 . 1 1 23 23 CYS CB C 13 29.621 0.400 . 1 . . . . 23 CYS CB . 16709 1 185 . 1 1 24 24 PRO HA H 1 4.320 0.020 . 1 . . . . 24 PRO HA . 16709 1 186 . 1 1 24 24 PRO HB2 H 1 2.318 0.020 . 2 . . . . 24 PRO HB2 . 16709 1 187 . 1 1 24 24 PRO HB3 H 1 2.022 0.020 . 2 . . . . 24 PRO HB3 . 16709 1 188 . 1 1 24 24 PRO HD2 H 1 3.994 0.020 . 2 . . . . 24 PRO HD2 . 16709 1 189 . 1 1 24 24 PRO HD3 H 1 3.657 0.020 . 2 . . . . 24 PRO HD3 . 16709 1 190 . 1 1 24 24 PRO HG2 H 1 2.251 0.020 . 2 . . . . 24 PRO HG2 . 16709 1 191 . 1 1 24 24 PRO HG3 H 1 2.092 0.020 . 2 . . . . 24 PRO HG3 . 16709 1 192 . 1 1 24 24 PRO CA C 13 61.493 0.400 . 1 . . . . 24 PRO CA . 16709 1 193 . 1 1 24 24 PRO CB C 13 28.987 0.400 . 1 . . . . 24 PRO CB . 16709 1 194 . 1 1 24 24 PRO CD C 13 47.316 0.400 . 1 . . . . 24 PRO CD . 16709 1 195 . 1 1 24 24 PRO CG C 13 25.178 0.400 . 1 . . . . 24 PRO CG . 16709 1 196 . 1 1 25 25 ABA H H 1 8.393 0.020 . 1 . . . . 25 ABA H . 16709 1 197 . 1 1 25 25 ABA HA H 1 5.003 0.020 . 1 . . . . 25 ABA HA . 16709 1 198 . 1 1 25 25 ABA CB C 13 42.627 0.400 . 1 . . . . 25 ABA CB . 16709 1 199 . 1 1 25 25 ABA HB H 1 3.661 0.020 . 1 . . . . 25 ABA HB . 16709 1 200 . 1 1 25 25 ABA CG C 13 19.949 0.400 . 1 . . . . 25 ABA CG . 16709 1 201 . 1 1 25 25 ABA QG H 1 1.342 0.020 . 1 . . . . 25 ABA QG . 16709 1 202 . 1 1 26 26 DBU H H 1 9.684 0.020 . 1 . . . . 26 DBU H . 16709 1 203 . 1 1 26 26 DBU CB C 13 130.767 0.400 . 1 . . . . 26 DBU CB . 16709 1 204 . 1 1 26 26 DBU HB H 1 6.473 0.020 . 1 . . . . 26 DBU HB . 16709 1 205 . 1 1 26 26 DBU CG C 13 12.874 0.400 . 1 . . . . 26 DBU CG . 16709 1 206 . 1 1 26 26 DBU QG H 1 1.825 0.020 . 1 . . . . 26 DBU QG . 16709 1 207 . 1 1 27 27 LYS H H 1 8.138 0.020 . 1 . . . . 27 LYS H . 16709 1 208 . 1 1 27 27 LYS HA H 1 4.838 0.020 . 1 . . . . 27 LYS HA . 16709 1 209 . 1 1 27 27 LYS HB2 H 1 2.231 0.020 . 2 . . . . 27 LYS HB2 . 16709 1 210 . 1 1 27 27 LYS HB3 H 1 1.593 0.020 . 2 . . . . 27 LYS HB3 . 16709 1 211 . 1 1 27 27 LYS HD2 H 1 1.822 0.020 . 2 . . . . 27 LYS HD2 . 16709 1 212 . 1 1 27 27 LYS HD3 H 1 1.695 0.020 . 2 . . . . 27 LYS HD3 . 16709 1 213 . 1 1 27 27 LYS HE2 H 1 3.021 0.020 . 2 . . . . 27 LYS HE2 . 16709 1 214 . 1 1 27 27 LYS HE3 H 1 3.021 0.020 . 2 . . . . 27 LYS HE3 . 16709 1 215 . 1 1 27 27 LYS HG2 H 1 1.558 0.020 . 2 . . . . 27 LYS HG2 . 16709 1 216 . 1 1 27 27 LYS HG3 H 1 1.514 0.020 . 2 . . . . 27 LYS HG3 . 16709 1 217 . 1 1 27 27 LYS HZ1 H 1 7.813 0.020 . 1 . . . . 27 LYS HZ1 . 16709 1 218 . 1 1 27 27 LYS HZ2 H 1 7.813 0.020 . 1 . . . . 27 LYS HZ2 . 16709 1 219 . 1 1 27 27 LYS HZ3 H 1 7.813 0.020 . 1 . . . . 27 LYS HZ3 . 16709 1 220 . 1 1 27 27 LYS CB C 13 29.790 0.400 . 1 . . . . 27 LYS CB . 16709 1 221 . 1 1 27 27 LYS CD C 13 26.606 0.400 . 1 . . . . 27 LYS CD . 16709 1 222 . 1 1 27 27 LYS CE C 13 39.558 0.400 . 1 . . . . 27 LYS CE . 16709 1 223 . 1 1 27 27 LYS CG C 13 22.362 0.400 . 1 . . . . 27 LYS CG . 16709 1 224 . 1 1 28 28 CYS H H 1 8.049 0.020 . 1 . . . . 28 CYS H . 16709 1 225 . 1 1 28 28 CYS HA H 1 4.433 0.020 . 1 . . . . 28 CYS HA . 16709 1 226 . 1 1 28 28 CYS HB2 H 1 3.512 0.020 . 2 . . . . 28 CYS HB2 . 16709 1 227 . 1 1 28 28 CYS HB3 H 1 3.184 0.020 . 2 . . . . 28 CYS HB3 . 16709 1 228 . 1 1 28 28 CYS CA C 13 53.448 0.400 . 1 . . . . 28 CYS CA . 16709 1 229 . 1 1 28 28 CYS CB C 13 33.091 0.400 . 1 . . . . 28 CYS CB . 16709 1 230 . 1 1 30 30 SER H H 1 8.213 0.020 . 1 . . . . 30 SER H . 16709 1 231 . 1 1 30 30 SER HA H 1 4.179 0.020 . 1 . . . . 30 SER HA . 16709 1 232 . 1 1 30 30 SER HB2 H 1 3.871 0.020 . 2 . . . . 30 SER HB2 . 16709 1 233 . 1 1 30 30 SER HB3 H 1 3.740 0.020 . 2 . . . . 30 SER HB3 . 16709 1 234 . 1 1 30 30 SER CA C 13 59.776 0.400 . 1 . . . . 30 SER CA . 16709 1 235 . 1 1 30 30 SER CB C 13 60.422 0.400 . 1 . . . . 30 SER CB . 16709 1 236 . 1 1 31 31 ARG H H 1 7.992 0.020 . 1 . . . . 31 ARG H . 16709 1 237 . 1 1 31 31 ARG HA H 1 4.652 0.020 . 1 . . . . 31 ARG HA . 16709 1 238 . 1 1 31 31 ARG HB2 H 1 2.179 0.020 . 2 . . . . 31 ARG HB2 . 16709 1 239 . 1 1 31 31 ARG HB3 H 1 1.638 0.020 . 2 . . . . 31 ARG HB3 . 16709 1 240 . 1 1 31 31 ARG HD2 H 1 3.314 0.020 . 2 . . . . 31 ARG HD2 . 16709 1 241 . 1 1 31 31 ARG HD3 H 1 3.314 0.020 . 2 . . . . 31 ARG HD3 . 16709 1 242 . 1 1 31 31 ARG HE H 1 7.476 0.020 . 1 . . . . 31 ARG HE . 16709 1 243 . 1 1 31 31 ARG HG2 H 1 1.720 0.020 . 2 . . . . 31 ARG HG2 . 16709 1 244 . 1 1 31 31 ARG HG3 H 1 1.637 0.020 . 2 . . . . 31 ARG HG3 . 16709 1 245 . 1 1 31 31 ARG CA C 13 51.611 0.400 . 1 . . . . 31 ARG CA . 16709 1 246 . 1 1 31 31 ARG CB C 13 26.941 0.400 . 1 . . . . 31 ARG CB . 16709 1 247 . 1 1 31 31 ARG CD C 13 40.625 0.400 . 1 . . . . 31 ARG CD . 16709 1 248 . 1 1 31 31 ARG CG C 13 24.751 0.400 . 1 . . . . 31 ARG CG . 16709 1 249 . 1 1 32 32 CYS H H 1 7.477 0.020 . 1 . . . . 32 CYS H . 16709 1 250 . 1 1 32 32 CYS HA H 1 4.167 0.020 . 1 . . . . 32 CYS HA . 16709 1 251 . 1 1 32 32 CYS HB2 H 1 3.704 0.020 . 2 . . . . 32 CYS HB2 . 16709 1 252 . 1 1 32 32 CYS HB3 H 1 2.949 0.020 . 2 . . . . 32 CYS HB3 . 16709 1 253 . 1 1 32 32 CYS CA C 13 59.680 0.400 . 1 . . . . 32 CYS CA . 16709 1 254 . 1 1 32 32 CYS CB C 13 36.982 0.400 . 1 . . . . 32 CYS CB . 16709 1 stop_ save_