data_16707 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16707 _Entry.Title ; Spatial structure of Lch-alpha peptide from two-component lantibiotic 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. . 16707 2 Zakhar Shenkarev . O. . 16707 3 Tatiana Ovchinnikova . V. . 16707 4 Alexander Arseniev . S. . 16707 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16707 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 99 16707 '1H chemical shifts' 212 16707 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 . 16707 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16709 'Lch-beta peptide' 16707 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16707 _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. . 16707 1 2 Ekaterina Finkina . I. . 16707 1 3 Elina Nurmukhamedova . K. . 16707 1 4 Sergey Balandin . V. . 16707 1 5 Konstantin Mineev . S. . 16707 1 6 Kirill Nadezhdin . D. . 16707 1 7 Zoya Yakimenko . A. . 16707 1 8 Andrey Tagaev . A. . 16707 1 9 Yuri Temirov . V. . 16707 1 10 Alexander Arseniev . S. . 16707 1 11 Tatiana Ovchinnikova . V. . 16707 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID lantibiotics 16707 1 Lichenicidin 16707 1 NMR 16707 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16707 _Assembly.ID 1 _Assembly.Name LchA _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 LchA 1 $LchA A . yes native no no . . . 16707 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 ILE 2 2 N . . . . . . . . . . 16707 1 2 peptide single . 1 . 1 ILE 2 2 O . 1 . 1 ABA 3 3 N . . . . . . . . . . 16707 1 3 peptide single . 1 . 1 ABA 3 3 O . 1 . 1 LEU 4 4 N . . . . . . . . . . 16707 1 4 peptide single . 1 . 1 LEU 4 4 O . 1 . 1 DHA 5 5 N . . . . . . . . . . 16707 1 5 peptide single . 1 . 1 DHA 5 5 O . 1 . 1 DBU 6 6 N . . . . . . . . . . 16707 1 6 peptide single . 1 . 1 DBU 6 6 O . 1 . 1 CYS 7 7 N . . . . . . . . . . 16707 1 7 peptide single . 1 . 1 LEU 10 10 O . 1 . 1 DAL 11 11 N . . . . . . . . . . 16707 1 8 peptide single . 1 . 1 DAL 11 11 O . 1 . 1 LYS 12 12 N . . . . . . . . . . 16707 1 9 peptide single . 1 . 1 CYS 21 21 O . 1 . 1 ABA 22 22 N . . . . . . . . . . 16707 1 10 peptide single . 1 . 1 ABA 22 22 O . 1 . 1 VAL 23 23 N . . . . . . . . . . 16707 1 11 peptide single . 1 . 1 VAL 23 23 O . 1 . 1 ABA 24 24 N . . . . . . . . . . 16707 1 12 peptide single . 1 . 1 ABA 24 24 O . 1 . 1 LYS 25 25 N . . . . . . . . . . 16707 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 22 22 HB2 . 22 ABA HB2 16707 1 . . 1 1 ABA 24 24 HB2 . 24 ABA HB2 16707 1 . . 1 1 DAL 11 11 HB1 . 11 DAL HB1 16707 1 . . 1 1 ABA 3 3 HB2 . 3 ABA HB2 16707 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LchA _Entity.Sf_category entity _Entity.Sf_framecode LchA _Entity.Entry_ID 16707 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LchA _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 ; XIXLXXCAILXKPLGNNGYL CXVXKECMPSCN ; _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 2KTN . "Spatial Structure Of Lch-Alpha Peptide From Two-Component Lantibiotic System Lichenicidin Vk21" . . . . . 96.88 32 100.00 100.00 8.88e-07 . . . . 16707 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Lipid II binding' 16707 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 . 16707 1 2 . ILE . 16707 1 3 . ABA . 16707 1 4 . LEU . 16707 1 5 . DHA . 16707 1 6 . DBU . 16707 1 7 . CYS . 16707 1 8 . ALA . 16707 1 9 . ILE . 16707 1 10 . LEU . 16707 1 11 . DAL . 16707 1 12 . LYS . 16707 1 13 . PRO . 16707 1 14 . LEU . 16707 1 15 . GLY . 16707 1 16 . ASN . 16707 1 17 . ASN . 16707 1 18 . GLY . 16707 1 19 . TYR . 16707 1 20 . LEU . 16707 1 21 . CYS . 16707 1 22 . ABA . 16707 1 23 . VAL . 16707 1 24 . ABA . 16707 1 25 . LYS . 16707 1 26 . GLU . 16707 1 27 . CYS . 16707 1 28 . MET . 16707 1 29 . PRO . 16707 1 30 . SER . 16707 1 31 . CYS . 16707 1 32 . ASN . 16707 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 16707 1 . ILE 2 2 16707 1 . ABA 3 3 16707 1 . LEU 4 4 16707 1 . DHA 5 5 16707 1 . DBU 6 6 16707 1 . CYS 7 7 16707 1 . ALA 8 8 16707 1 . ILE 9 9 16707 1 . LEU 10 10 16707 1 . DAL 11 11 16707 1 . LYS 12 12 16707 1 . PRO 13 13 16707 1 . LEU 14 14 16707 1 . GLY 15 15 16707 1 . ASN 16 16 16707 1 . ASN 17 17 16707 1 . GLY 18 18 16707 1 . TYR 19 19 16707 1 . LEU 20 20 16707 1 . CYS 21 21 16707 1 . ABA 22 22 16707 1 . VAL 23 23 16707 1 . ABA 24 24 16707 1 . LYS 25 25 16707 1 . GLU 26 26 16707 1 . CYS 27 27 16707 1 . MET 28 28 16707 1 . PRO 29 29 16707 1 . SER 30 30 16707 1 . CYS 31 31 16707 1 . ASN 32 32 16707 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 16707 _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 $LchA . 1402 organism . 'Bacillus licheniformis' 'Bacillus licheniformis' . . Eubacteria . Bacillus licheniformis VK21 . . . . . . . . . . . . . . . . . . . . 16707 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 16707 _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 $LchA . 'purified from the natural source' 'Bacillus Licheniformis' . . . Bacillus Licheniformis VK21 . . . . . . . . . . . . . . . none . . . . . . 16707 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 16707 _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 11 14:34:19 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 16707 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16707 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16707 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 16707 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 16707 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 16707 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 16707 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 16707 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16707 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 . 16707 ABA CA . CA . . C . . S 0 . . . . no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 16707 ABA C . C . . C . . N 0 . . . . no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 16707 ABA O . O . . O . . N 0 . . . . no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 16707 ABA CB . CB . . C . . N 0 . . . . no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 16707 ABA CG . CG . . C . . N 0 . . . . no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 16707 ABA OXT . OXT . . O . . N 0 . . . . no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 16707 ABA H . H . . H . . N 0 . . . . no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 16707 ABA HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 16707 ABA HA . HA . . H . . N 0 . . . . no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 16707 ABA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 16707 ABA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 16707 ABA HG1 . HG1 . . H . . N 0 . . . . no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 16707 ABA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 16707 ABA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 16707 ABA HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 16707 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 . 16707 ABA 2 . SING N H no N 2 . 16707 ABA 3 . SING N HN2 no N 3 . 16707 ABA 4 . SING CA C no N 4 . 16707 ABA 5 . SING CA CB no N 5 . 16707 ABA 6 . SING CA HA no N 6 . 16707 ABA 7 . DOUB C O no N 7 . 16707 ABA 8 . SING C OXT no N 8 . 16707 ABA 9 . SING CB CG no N 9 . 16707 ABA 10 . SING CB HB3 no N 10 . 16707 ABA 11 . SING CB HB2 no N 11 . 16707 ABA 12 . SING CG HG1 no N 12 . 16707 ABA 13 . SING CG HG3 no N 13 . 16707 ABA 14 . SING CG HG2 no N 14 . 16707 ABA 15 . SING OXT HXT no N 15 . 16707 ABA stop_ save_ save_chem_comp_2KT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2KT _Chem_comp.Entry_ID 16707 _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 16707 2KT CCC(=O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 16707 2KT CCC(=O)C(O)=O SMILES CACTVS 3.370 16707 2KT CCC(=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 16707 2KT InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) InChI InChI 1.03 16707 2KT O=C(C(=O)O)CC SMILES ACDLabs 12.01 16707 2KT TYEYBOSBBBHJIV-UHFFFAOYSA-N InChIKey InChI 1.03 16707 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 16707 2KT '2-oxobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 16707 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 . 16707 2KT C3 . C3 . . C . . N 0 . . . . no no . . . . 80.022 . 22.890 . -6.465 . 1.374 0.804 -0.000 2 . 16707 2KT C2 . C2 . . C . . N 0 . . . . no no . . . . 80.919 . 22.137 . -5.478 . 0.283 -0.236 -0.000 3 . 16707 2KT O3 . O3 . . O . . N 0 . . . . no no . . . . 82.144 . 22.149 . -5.589 . 0.568 -1.410 -0.000 4 . 16707 2KT C1 . C1 . . C . . N 0 . . . . no no . . . . 80.289 . 21.356 . -4.319 . -1.147 0.184 0.000 5 . 16707 2KT O1 . O1 . . O . . N 0 . . . . no yes . . . . 79.328 . 21.821 . -3.710 . -2.121 -0.745 0.000 6 . 16707 2KT O2 . O2 . . O . . N 0 . . . . no no . . . . 80.777 . 20.281 . -3.973 . -1.433 1.362 0.000 7 . 16707 2KT H41 . H41 . . H . . N 0 . . . . no no . . . . 80.027 . 24.610 . -7.775 . 2.830 -0.510 0.890 8 . 16707 2KT H42 . H42 . . H . . N 0 . . . . no no . . . . 80.998 . 24.810 . -6.277 . 2.830 -0.510 -0.890 9 . 16707 2KT H43 . H43 . . H . . N 0 . . . . no no . . . . 81.615 . 23.787 . -7.619 . 3.527 0.864 -0.000 10 . 16707 2KT H31 . H31 . . H . . N 0 . . . . no no . . . . 79.125 . 23.232 . -5.928 . 1.282 1.427 0.890 11 . 16707 2KT H32 . H32 . . H . . N 0 . . . . no no . . . . 79.746 . 22.203 . -7.278 . 1.282 1.427 -0.890 12 . 16707 2KT HO1 . HO1 . . H . . N 0 . . . . no yes . . . . 79.085 . 21.233 . -3.005 . -3.034 -0.424 0.000 13 . 16707 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 . 16707 2KT 2 . SING C4 H41 no N 2 . 16707 2KT 3 . SING C4 H42 no N 3 . 16707 2KT 4 . SING C4 H43 no N 4 . 16707 2KT 5 . SING C3 C2 no N 5 . 16707 2KT 6 . SING C3 H31 no N 6 . 16707 2KT 7 . SING C3 H32 no N 7 . 16707 2KT 8 . DOUB C2 O3 no N 8 . 16707 2KT 9 . SING C2 C1 no N 9 . 16707 2KT 10 . SING C1 O1 no N 10 . 16707 2KT 11 . DOUB C1 O2 no N 11 . 16707 2KT 12 . SING O1 HO1 no N 12 . 16707 2KT stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 16707 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _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 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 no _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 PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:45:56 2009 ; _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 16707 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16707 DHA InChI=1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h5H InChI InChI 1.02b 16707 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 16707 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 16707 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 16707 DHA UQBOJOOOTLPNST-JSWHHWTPCD InChIKey InChI 1.02b 16707 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 16707 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16707 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 C . C . . C . . N 0 . . . . . . . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 . . 16707 DHA CA . CA . . C . . N 0 . . . . . . . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 . . 16707 DHA CB . CB . . C . . N 0 . . . . . . . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 . . 16707 DHA H . H . . H . . N 0 . . . . . . . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 . . 16707 DHA H2 . H2 . . H . . N 0 . . . . . . . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 . . 16707 DHA HB1 . HB1 . . H . . N 0 . . . . . . . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 . . 16707 DHA HB2 . HB2 . . H . . N 0 . . . . . . . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 . . 16707 DHA HXT . HXT . . H . . N 0 . . . . . . . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 . . 16707 DHA N . N . . N . . N 0 . . . . . . . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 . . 16707 DHA O . O . . O . . N 0 . . . . . . . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 . . 16707 DHA OXT . OXT . . O . . N 0 . . . . . . . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 . . 16707 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 . . 1 . 16707 DHA 2 . SING N H . . 2 . 16707 DHA 3 . SING N H2 . . 3 . 16707 DHA 4 . DOUB CA CB . . 4 . 16707 DHA 5 . SING CA C . . 5 . 16707 DHA 6 . SING CB HB1 . . 6 . 16707 DHA 7 . SING CB HB2 . . 7 . 16707 DHA 8 . DOUB C O . . 8 . 16707 DHA 9 . SING C OXT . . 9 . 16707 DHA 10 . SING OXT HXT . . 10 . 16707 DHA stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 16707 _Chem_comp.ID DBU _Chem_comp.Provenance . _Chem_comp.Name '(2E)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DBU _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _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 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 no _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 PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:42:18 2009 ; _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 16707 DBU CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16707 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16707 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 16707 DBU InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-/f/h6H InChI InChI 1.02b 16707 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 16707 DBU PAWSVPVNIXFKOS-HGDJGCHTDE InChIKey InChI 1.02b 16707 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 16707 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16707 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 C . C . . C . . N 0 . . . . . . . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 . . 16707 DBU CA . CA . . C . . N 0 . . . . . . . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 . . 16707 DBU CB . CB . . C . . N 0 . . . . . . . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 . . 16707 DBU CG . CG . . C . . N 0 . . . . . . . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 . . 16707 DBU H1 . H1 . . H . . N 0 . . . . . . . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 . . 16707 DBU H2 . H2 . . H . . N 0 . . . . . . . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 . . 16707 DBU HB1 . HB1 . . H . . N 0 . . . . . . . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 . . 16707 DBU HG1 . HG1 . . H . . N 0 . . . . . . . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 . . 16707 DBU HG2 . HG2 . . H . . N 0 . . . . . . . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 . . 16707 DBU HG3 . HG3 . . H . . N 0 . . . . . . . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 . . 16707 DBU HXT . HXT . . H . . N 0 . . . . . . . . . . -0.869 . 0.140 . 0.356 . 3.973 3.607 -2.507 . . 16707 DBU N . N . . N . . N 0 . . . . . . . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 . . 16707 DBU O . O . . O . . N 0 . . . . . . . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 . . 16707 DBU OXT . OXT . . O . . N 0 . . . . . . . . . . . . . . . . 3.131 3.215 -2.192 . . 16707 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 . . 1 . 16707 DBU 2 . SING N H1 . . 2 . 16707 DBU 3 . SING N H2 . . 3 . 16707 DBU 4 . DOUB CA CB . . 4 . 16707 DBU 5 . SING CA C . . 5 . 16707 DBU 6 . SING CB CG . . 6 . 16707 DBU 7 . SING CB HB1 . . 7 . 16707 DBU 8 . SING CG HG1 . . 8 . 16707 DBU 9 . SING CG HG2 . . 9 . 16707 DBU 10 . SING CG HG3 . . 10 . 16707 DBU 11 . DOUB C O . . 11 . 16707 DBU 12 . SING C OXT . . 12 . 16707 DBU 13 . SING OXT HXT . . 13 . 16707 DBU stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 16707 _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 16707 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16707 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16707 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 16707 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 16707 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 16707 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 16707 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 16707 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 16707 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 . 16707 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 16707 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 16707 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 16707 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 16707 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 16707 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 16707 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 16707 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 16707 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 16707 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 16707 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 16707 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 16707 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 . 16707 DAL 2 . SING N H no N 2 . 16707 DAL 3 . SING N H2 no N 3 . 16707 DAL 4 . SING CA CB no N 4 . 16707 DAL 5 . SING CA C no N 5 . 16707 DAL 6 . SING CA HA no N 6 . 16707 DAL 7 . SING CB HB1 no N 7 . 16707 DAL 8 . SING CB HB2 no N 8 . 16707 DAL 9 . SING CB HB3 no N 9 . 16707 DAL 10 . DOUB C O no N 10 . 16707 DAL 11 . SING C OXT no N 11 . 16707 DAL 12 . SING OXT HXT no N 12 . 16707 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16707 _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 LchA 'natural abundance' . . 1 $LchA . . 0.5 . . mM . . . . 16707 1 2 methanol '[U-100% 2H]' . . . . . . 500 . . mg . . . . 16707 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 16707 _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 16707 1 pressure 1 . atm 16707 1 temperature 300 . K 16707 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16707 _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' . . 16707 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16707 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16707 _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' . . 16707 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16707 2 processing 16707 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16707 _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' . . 16707 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16707 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 16707 _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 16707 _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 . . . 16707 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 16707 _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 . . . . . . . . . . . . . . . . 16707 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16707 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16707 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16707 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 16707 _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 16707 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 16707 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 16707 _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 rsolution' _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' . . . 16707 1 2 '2D 1H-1H NOESY' . . . 16707 1 3 '2D 1H-1H TOCSY' . . . 16707 1 4 '2D 1H-13C HSQC' . . . 16707 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 Q4 H 1 1.092 0.020 . 1 . . . . 1 2KT Q4 . 16707 1 2 . 1 1 1 1 2KT C4 C 13 5.695 0.400 . 1 . . . . 1 2KT C4 . 16707 1 3 . 1 1 1 1 2KT C3 C 13 30.211 0.400 . 1 . . . . 1 2KT C3 . 16707 1 4 . 1 1 1 1 2KT H32 H 1 1.096 0.020 . 2 . . . . 1 2KT H32 . 16707 1 5 . 1 1 1 1 2KT H33 H 1 1.096 0.020 . 2 . . . . 1 2KT H33 . 16707 1 6 . 1 1 2 2 ILE H H 1 8.441 0.020 . 1 . . . . 2 ILE H . 16707 1 7 . 1 1 2 2 ILE HA H 1 4.245 0.020 . 1 . . . . 2 ILE HA . 16707 1 8 . 1 1 2 2 ILE HB H 1 1.943 0.020 . 1 . . . . 2 ILE HB . 16707 1 9 . 1 1 2 2 ILE HD11 H 1 0.957 0.020 . 1 . . . . 2 ILE HD1 . 16707 1 10 . 1 1 2 2 ILE HD12 H 1 0.957 0.020 . 1 . . . . 2 ILE HD1 . 16707 1 11 . 1 1 2 2 ILE HD13 H 1 0.957 0.020 . 1 . . . . 2 ILE HD1 . 16707 1 12 . 1 1 2 2 ILE HG12 H 1 1.622 0.020 . 2 . . . . 2 ILE HG12 . 16707 1 13 . 1 1 2 2 ILE HG13 H 1 1.263 0.020 . 2 . . . . 2 ILE HG13 . 16707 1 14 . 1 1 2 2 ILE HG21 H 1 0.989 0.020 . 1 . . . . 2 ILE HG2 . 16707 1 15 . 1 1 2 2 ILE HG22 H 1 0.989 0.020 . 1 . . . . 2 ILE HG2 . 16707 1 16 . 1 1 2 2 ILE HG23 H 1 0.989 0.020 . 1 . . . . 2 ILE HG2 . 16707 1 17 . 1 1 2 2 ILE CA C 13 58.776 0.400 . 1 . . . . 2 ILE CA . 16707 1 18 . 1 1 2 2 ILE CB C 13 35.529 0.400 . 1 . . . . 2 ILE CB . 16707 1 19 . 1 1 2 2 ILE CD1 C 13 9.712 0.400 . 1 . . . . 2 ILE CD1 . 16707 1 20 . 1 1 2 2 ILE CG1 C 13 25.191 0.400 . 1 . . . . 2 ILE CG1 . 16707 1 21 . 1 1 2 2 ILE CG2 C 13 14.641 0.400 . 1 . . . . 2 ILE CG2 . 16707 1 22 . 1 1 3 3 ABA H H 1 8.286 0.020 . 1 . . . . 3 ABA H . 16707 1 23 . 1 1 3 3 ABA CA C 13 57.694 0.400 . 1 . . . . 3 ABA CA . 16707 1 24 . 1 1 3 3 ABA HA H 1 4.714 0.020 . 1 . . . . 3 ABA HA . 16707 1 25 . 1 1 3 3 ABA CB C 13 40.477 0.400 . 1 . . . . 3 ABA CB . 16707 1 26 . 1 1 3 3 ABA HB H 1 3.714 0.020 . 1 . . . . 3 ABA HB . 16707 1 27 . 1 1 3 3 ABA CG C 13 18.613 0.400 . 1 . . . . 3 ABA CG . 16707 1 28 . 1 1 3 3 ABA QG H 1 1.316 0.020 . 1 . . . . 3 ABA QG . 16707 1 29 . 1 1 4 4 LEU H H 1 7.803 0.020 . 1 . . . . 4 LEU H . 16707 1 30 . 1 1 4 4 LEU HA H 1 4.556 0.020 . 1 . . . . 4 LEU HA . 16707 1 31 . 1 1 4 4 LEU HB2 H 1 1.811 0.020 . 2 . . . . 4 LEU HB2 . 16707 1 32 . 1 1 4 4 LEU HB3 H 1 1.765 0.020 . 2 . . . . 4 LEU HB3 . 16707 1 33 . 1 1 4 4 LEU HD11 H 1 0.903 0.020 . 2 . . . . 4 LEU HD1 . 16707 1 34 . 1 1 4 4 LEU HD12 H 1 0.903 0.020 . 2 . . . . 4 LEU HD1 . 16707 1 35 . 1 1 4 4 LEU HD13 H 1 0.903 0.020 . 2 . . . . 4 LEU HD1 . 16707 1 36 . 1 1 4 4 LEU HD21 H 1 0.891 0.020 . 2 . . . . 4 LEU HD2 . 16707 1 37 . 1 1 4 4 LEU HD22 H 1 0.891 0.020 . 2 . . . . 4 LEU HD2 . 16707 1 38 . 1 1 4 4 LEU HD23 H 1 0.891 0.020 . 2 . . . . 4 LEU HD2 . 16707 1 39 . 1 1 4 4 LEU HG H 1 1.616 0.020 . 1 . . . . 4 LEU HG . 16707 1 40 . 1 1 4 4 LEU CA C 13 52.115 0.400 . 1 . . . . 4 LEU CA . 16707 1 41 . 1 1 4 4 LEU CB C 13 37.742 0.400 . 1 . . . . 4 LEU CB . 16707 1 42 . 1 1 4 4 LEU CD1 C 13 20.482 0.400 . 1 . . . . 4 LEU CD1 . 16707 1 43 . 1 1 4 4 LEU CD2 C 13 21.991 0.400 . 1 . . . . 4 LEU CD2 . 16707 1 44 . 1 1 4 4 LEU CG C 13 24.493 0.400 . 1 . . . . 4 LEU CG . 16707 1 45 . 1 1 5 5 DHA H H 1 9.681 0.020 . 1 . . . . 5 DHA H . 16707 1 46 . 1 1 5 5 DHA CB C 13 105.150 0.400 . 1 . . . . 5 DHA CB . 16707 1 47 . 1 1 5 5 DHA HB2 H 1 5.567 0.020 . 2 . . . . 5 DHA HB2 . 16707 1 48 . 1 1 5 5 DHA HB3 H 1 5.987 0.020 . 2 . . . . 5 DHA HB3 . 16707 1 49 . 1 1 6 6 DBU H H 1 10.158 0.020 . 1 . . . . 6 DBU H . 16707 1 50 . 1 1 6 6 DBU CB C 13 131.695 0.400 . 1 . . . . 6 DBU CB . 16707 1 51 . 1 1 6 6 DBU HB H 1 6.659 0.020 . 1 . . . . 6 DBU HB . 16707 1 52 . 1 1 6 6 DBU CG C 13 11.880 0.400 . 1 . . . . 6 DBU CG . 16707 1 53 . 1 1 6 6 DBU QG H 1 1.882 0.020 . 1 . . . . 6 DBU QG . 16707 1 54 . 1 1 7 7 CYS H H 1 8.060 0.020 . 1 . . . . 7 CYS H . 16707 1 55 . 1 1 7 7 CYS HA H 1 4.280 0.020 . 1 . . . . 7 CYS HA . 16707 1 56 . 1 1 7 7 CYS HB2 H 1 3.183 0.020 . 2 . . . . 7 CYS HB2 . 16707 1 57 . 1 1 7 7 CYS HB3 H 1 3.183 0.020 . 2 . . . . 7 CYS HB3 . 16707 1 58 . 1 1 7 7 CYS CA C 13 55.603 0.400 . 1 . . . . 7 CYS CA . 16707 1 59 . 1 1 7 7 CYS CB C 13 29.850 0.400 . 1 . . . . 7 CYS CB . 16707 1 60 . 1 1 8 8 ALA H H 1 8.237 0.020 . 1 . . . . 8 ALA H . 16707 1 61 . 1 1 8 8 ALA HA H 1 4.218 0.020 . 1 . . . . 8 ALA HA . 16707 1 62 . 1 1 8 8 ALA HB1 H 1 1.610 0.020 . 1 . . . . 8 ALA HB . 16707 1 63 . 1 1 8 8 ALA HB2 H 1 1.610 0.020 . 1 . . . . 8 ALA HB . 16707 1 64 . 1 1 8 8 ALA HB3 H 1 1.610 0.020 . 1 . . . . 8 ALA HB . 16707 1 65 . 1 1 8 8 ALA CA C 13 51.722 0.400 . 1 . . . . 8 ALA CA . 16707 1 66 . 1 1 8 8 ALA CB C 13 15.791 0.400 . 1 . . . . 8 ALA CB . 16707 1 67 . 1 1 9 9 ILE H H 1 7.491 0.020 . 1 . . . . 9 ILE H . 16707 1 68 . 1 1 9 9 ILE HA H 1 4.140 0.020 . 1 . . . . 9 ILE HA . 16707 1 69 . 1 1 9 9 ILE HB H 1 1.965 0.020 . 1 . . . . 9 ILE HB . 16707 1 70 . 1 1 9 9 ILE HD11 H 1 0.884 0.020 . 1 . . . . 9 ILE HD1 . 16707 1 71 . 1 1 9 9 ILE HD12 H 1 0.884 0.020 . 1 . . . . 9 ILE HD1 . 16707 1 72 . 1 1 9 9 ILE HD13 H 1 0.884 0.020 . 1 . . . . 9 ILE HD1 . 16707 1 73 . 1 1 9 9 ILE HG12 H 1 1.525 0.020 . 2 . . . . 9 ILE HG12 . 16707 1 74 . 1 1 9 9 ILE HG13 H 1 1.271 0.020 . 2 . . . . 9 ILE HG13 . 16707 1 75 . 1 1 9 9 ILE HG21 H 1 0.944 0.020 . 1 . . . . 9 ILE HG2 . 16707 1 76 . 1 1 9 9 ILE HG22 H 1 0.944 0.020 . 1 . . . . 9 ILE HG2 . 16707 1 77 . 1 1 9 9 ILE HG23 H 1 0.944 0.020 . 1 . . . . 9 ILE HG2 . 16707 1 78 . 1 1 9 9 ILE CA C 13 59.148 0.400 . 1 . . . . 9 ILE CA . 16707 1 79 . 1 1 9 9 ILE CB C 13 36.183 0.400 . 1 . . . . 9 ILE CB . 16707 1 80 . 1 1 9 9 ILE CD1 C 13 10.279 0.400 . 1 . . . . 9 ILE CD1 . 16707 1 81 . 1 1 9 9 ILE CG1 C 13 24.930 0.400 . 1 . . . . 9 ILE CG1 . 16707 1 82 . 1 1 9 9 ILE CG2 C 13 14.729 0.400 . 1 . . . . 9 ILE CG2 . 16707 1 83 . 1 1 10 10 LEU H H 1 7.744 0.020 . 1 . . . . 10 LEU H . 16707 1 84 . 1 1 10 10 LEU HA H 1 4.305 0.020 . 1 . . . . 10 LEU HA . 16707 1 85 . 1 1 10 10 LEU HB2 H 1 1.753 0.020 . 2 . . . . 10 LEU HB2 . 16707 1 86 . 1 1 10 10 LEU HB3 H 1 1.583 0.020 . 2 . . . . 10 LEU HB3 . 16707 1 87 . 1 1 10 10 LEU HD11 H 1 0.952 0.020 . 2 . . . . 10 LEU HD1 . 16707 1 88 . 1 1 10 10 LEU HD12 H 1 0.952 0.020 . 2 . . . . 10 LEU HD1 . 16707 1 89 . 1 1 10 10 LEU HD13 H 1 0.952 0.020 . 2 . . . . 10 LEU HD1 . 16707 1 90 . 1 1 10 10 LEU HD21 H 1 0.914 0.020 . 2 . . . . 10 LEU HD2 . 16707 1 91 . 1 1 10 10 LEU HD22 H 1 0.914 0.020 . 2 . . . . 10 LEU HD2 . 16707 1 92 . 1 1 10 10 LEU HD23 H 1 0.914 0.020 . 2 . . . . 10 LEU HD2 . 16707 1 93 . 1 1 10 10 LEU HG H 1 1.778 0.020 . 1 . . . . 10 LEU HG . 16707 1 94 . 1 1 10 10 LEU CA C 13 52.820 0.400 . 1 . . . . 10 LEU CA . 16707 1 95 . 1 1 10 10 LEU CB C 13 40.022 0.400 . 1 . . . . 10 LEU CB . 16707 1 96 . 1 1 10 10 LEU CD1 C 13 18.638 0.400 . 1 . . . . 10 LEU CD1 . 16707 1 97 . 1 1 10 10 LEU CD2 C 13 20.278 0.400 . 1 . . . . 10 LEU CD2 . 16707 1 98 . 1 1 10 10 LEU CG C 13 24.440 0.400 . 1 . . . . 10 LEU CG . 16707 1 99 . 1 1 11 11 DAL H H 1 8.263 0.020 . 1 . . . . 11 DAL H . 16707 1 100 . 1 1 11 11 DAL CA C 13 54.545 0.400 . 1 . . . . 11 DAL CA . 16707 1 101 . 1 1 11 11 DAL HA H 1 4.512 0.020 . 1 . . . . 11 DAL HA . 16707 1 102 . 1 1 11 11 DAL CB C 13 32.683 0.400 . 1 . . . . 11 DAL CB . 16707 1 103 . 1 1 11 11 DAL HB2 H 1 2.905 0.020 . 2 . . . . 11 DAL HB2 . 16707 1 104 . 1 1 11 11 DAL HB3 H 1 2.905 0.020 . 2 . . . . 11 DAL HB3 . 16707 1 105 . 1 1 12 12 LYS H H 1 8.199 0.020 . 1 . . . . 12 LYS H . 16707 1 106 . 1 1 12 12 LYS HA H 1 4.679 0.020 . 1 . . . . 12 LYS HA . 16707 1 107 . 1 1 12 12 LYS HB2 H 1 1.906 0.020 . 2 . . . . 12 LYS HB2 . 16707 1 108 . 1 1 12 12 LYS HB3 H 1 1.832 0.020 . 2 . . . . 12 LYS HB3 . 16707 1 109 . 1 1 12 12 LYS HD2 H 1 1.715 0.020 . 2 . . . . 12 LYS HD2 . 16707 1 110 . 1 1 12 12 LYS HD3 H 1 1.715 0.020 . 2 . . . . 12 LYS HD3 . 16707 1 111 . 1 1 12 12 LYS HE2 H 1 3.011 0.020 . 2 . . . . 12 LYS HE2 . 16707 1 112 . 1 1 12 12 LYS HE3 H 1 3.011 0.020 . 2 . . . . 12 LYS HE3 . 16707 1 113 . 1 1 12 12 LYS HG2 H 1 1.528 0.020 . 2 . . . . 12 LYS HG2 . 16707 1 114 . 1 1 12 12 LYS HG3 H 1 1.469 0.020 . 2 . . . . 12 LYS HG3 . 16707 1 115 . 1 1 12 12 LYS HZ1 H 1 7.705 0.020 . 1 . . . . 12 LYS HZ1 . 16707 1 116 . 1 1 12 12 LYS HZ2 H 1 7.705 0.020 . 1 . . . . 12 LYS HZ2 . 16707 1 117 . 1 1 12 12 LYS HZ3 H 1 7.705 0.020 . 1 . . . . 12 LYS HZ3 . 16707 1 118 . 1 1 12 12 LYS CA C 13 50.752 0.400 . 1 . . . . 12 LYS CA . 16707 1 119 . 1 1 12 12 LYS CB C 13 29.686 0.400 . 1 . . . . 12 LYS CB . 16707 1 120 . 1 1 12 12 LYS CD C 13 26.605 0.400 . 1 . . . . 12 LYS CD . 16707 1 121 . 1 1 12 12 LYS CE C 13 39.605 0.400 . 1 . . . . 12 LYS CE . 16707 1 122 . 1 1 12 12 LYS CG C 13 22.129 0.400 . 1 . . . . 12 LYS CG . 16707 1 123 . 1 1 13 13 PRO HA H 1 4.412 0.020 . 1 . . . . 13 PRO HA . 16707 1 124 . 1 1 13 13 PRO HB2 H 1 2.190 0.020 . 2 . . . . 13 PRO HB2 . 16707 1 125 . 1 1 13 13 PRO HB3 H 1 1.927 0.020 . 2 . . . . 13 PRO HB3 . 16707 1 126 . 1 1 13 13 PRO HD2 H 1 3.770 0.020 . 2 . . . . 13 PRO HD2 . 16707 1 127 . 1 1 13 13 PRO HD3 H 1 3.703 0.020 . 2 . . . . 13 PRO HD3 . 16707 1 128 . 1 1 13 13 PRO HG2 H 1 2.092 0.020 . 2 . . . . 13 PRO HG2 . 16707 1 129 . 1 1 13 13 PRO HG3 H 1 1.953 0.020 . 2 . . . . 13 PRO HG3 . 16707 1 130 . 1 1 13 13 PRO CA C 13 61.529 0.400 . 1 . . . . 13 PRO CA . 16707 1 131 . 1 1 13 13 PRO CB C 13 28.866 0.400 . 1 . . . . 13 PRO CB . 16707 1 132 . 1 1 13 13 PRO CD C 13 47.496 0.400 . 1 . . . . 13 PRO CD . 16707 1 133 . 1 1 13 13 PRO CG C 13 24.943 0.400 . 1 . . . . 13 PRO CG . 16707 1 134 . 1 1 14 14 LEU H H 1 8.156 0.020 . 1 . . . . 14 LEU H . 16707 1 135 . 1 1 14 14 LEU HA H 1 4.289 0.020 . 1 . . . . 14 LEU HA . 16707 1 136 . 1 1 14 14 LEU HB2 H 1 1.647 0.020 . 2 . . . . 14 LEU HB2 . 16707 1 137 . 1 1 14 14 LEU HB3 H 1 1.749 0.020 . 2 . . . . 14 LEU HB3 . 16707 1 138 . 1 1 14 14 LEU HD11 H 1 0.919 0.020 . 2 . . . . 14 LEU HD1 . 16707 1 139 . 1 1 14 14 LEU HD12 H 1 0.919 0.020 . 2 . . . . 14 LEU HD1 . 16707 1 140 . 1 1 14 14 LEU HD13 H 1 0.919 0.020 . 2 . . . . 14 LEU HD1 . 16707 1 141 . 1 1 14 14 LEU HD21 H 1 0.924 0.020 . 2 . . . . 14 LEU HD2 . 16707 1 142 . 1 1 14 14 LEU HD22 H 1 0.924 0.020 . 2 . . . . 14 LEU HD2 . 16707 1 143 . 1 1 14 14 LEU HD23 H 1 0.924 0.020 . 2 . . . . 14 LEU HD2 . 16707 1 144 . 1 1 14 14 LEU HG H 1 1.654 0.020 . 1 . . . . 14 LEU HG . 16707 1 145 . 1 1 14 14 LEU CA C 13 52.804 0.400 . 1 . . . . 14 LEU CA . 16707 1 146 . 1 1 14 14 LEU CB C 13 39.287 0.400 . 1 . . . . 14 LEU CB . 16707 1 147 . 1 1 14 14 LEU CD1 C 13 22.252 0.400 . 1 . . . . 14 LEU CD1 . 16707 1 148 . 1 1 14 14 LEU CD2 C 13 20.273 0.400 . 1 . . . . 14 LEU CD2 . 16707 1 149 . 1 1 14 14 LEU CG C 13 24.523 0.400 . 1 . . . . 14 LEU CG . 16707 1 150 . 1 1 15 15 GLY H H 1 8.321 0.020 . 1 . . . . 15 GLY H . 16707 1 151 . 1 1 15 15 GLY HA2 H 1 3.989 0.020 . 2 . . . . 15 GLY HA2 . 16707 1 152 . 1 1 15 15 GLY HA3 H 1 3.886 0.020 . 2 . . . . 15 GLY HA3 . 16707 1 153 . 1 1 15 15 GLY CA C 13 42.866 0.400 . 1 . . . . 15 GLY CA . 16707 1 154 . 1 1 16 16 ASN H H 1 8.240 0.020 . 1 . . . . 16 ASN H . 16707 1 155 . 1 1 16 16 ASN HA H 1 4.777 0.020 . 1 . . . . 16 ASN HA . 16707 1 156 . 1 1 16 16 ASN HB2 H 1 2.935 0.020 . 2 . . . . 16 ASN HB2 . 16707 1 157 . 1 1 16 16 ASN HB3 H 1 2.689 0.020 . 2 . . . . 16 ASN HB3 . 16707 1 158 . 1 1 16 16 ASN HD21 H 1 7.491 0.020 . 2 . . . . 16 ASN HD21 . 16707 1 159 . 1 1 16 16 ASN HD22 H 1 6.971 0.020 . 2 . . . . 16 ASN HD22 . 16707 1 160 . 1 1 16 16 ASN CA C 13 50.611 0.400 . 1 . . . . 16 ASN CA . 16707 1 161 . 1 1 16 16 ASN CB C 13 36.453 0.400 . 1 . . . . 16 ASN CB . 16707 1 162 . 1 1 17 17 ASN H H 1 8.274 0.020 . 1 . . . . 17 ASN H . 16707 1 163 . 1 1 17 17 ASN HA H 1 4.689 0.020 . 1 . . . . 17 ASN HA . 16707 1 164 . 1 1 17 17 ASN HB2 H 1 2.929 0.020 . 2 . . . . 17 ASN HB2 . 16707 1 165 . 1 1 17 17 ASN HB3 H 1 2.860 0.020 . 2 . . . . 17 ASN HB3 . 16707 1 166 . 1 1 17 17 ASN HD21 H 1 7.638 0.020 . 2 . . . . 17 ASN HD21 . 16707 1 167 . 1 1 17 17 ASN HD22 H 1 6.932 0.020 . 2 . . . . 17 ASN HD22 . 16707 1 168 . 1 1 17 17 ASN CA C 13 50.863 0.400 . 1 . . . . 17 ASN CA . 16707 1 169 . 1 1 17 17 ASN CB C 13 36.214 0.400 . 1 . . . . 17 ASN CB . 16707 1 170 . 1 1 18 18 GLY H H 1 8.262 0.020 . 1 . . . . 18 GLY H . 16707 1 171 . 1 1 18 18 GLY HA2 H 1 3.946 0.020 . 2 . . . . 18 GLY HA2 . 16707 1 172 . 1 1 18 18 GLY HA3 H 1 3.761 0.020 . 2 . . . . 18 GLY HA3 . 16707 1 173 . 1 1 18 18 GLY CA C 13 42.723 0.400 . 1 . . . . 18 GLY CA . 16707 1 174 . 1 1 19 19 TYR H H 1 7.971 0.020 . 1 . . . . 19 TYR H . 16707 1 175 . 1 1 19 19 TYR HA H 1 4.525 0.020 . 1 . . . . 19 TYR HA . 16707 1 176 . 1 1 19 19 TYR HB2 H 1 2.921 0.020 . 2 . . . . 19 TYR HB2 . 16707 1 177 . 1 1 19 19 TYR HB3 H 1 3.055 0.020 . 2 . . . . 19 TYR HB3 . 16707 1 178 . 1 1 19 19 TYR HD1 H 1 7.094 0.020 . 1 . . . . 19 TYR HD1 . 16707 1 179 . 1 1 19 19 TYR HD2 H 1 7.094 0.020 . 1 . . . . 19 TYR HD2 . 16707 1 180 . 1 1 19 19 TYR HE1 H 1 6.714 0.020 . 1 . . . . 19 TYR HE1 . 16707 1 181 . 1 1 19 19 TYR HE2 H 1 6.714 0.020 . 1 . . . . 19 TYR HE2 . 16707 1 182 . 1 1 19 19 TYR CA C 13 55.641 0.400 . 1 . . . . 19 TYR CA . 16707 1 183 . 1 1 19 19 TYR CB C 13 36.460 0.400 . 1 . . . . 19 TYR CB . 16707 1 184 . 1 1 19 19 TYR CD1 C 13 129.993 0.400 . 1 . . . . 19 TYR CD1 . 16707 1 185 . 1 1 19 19 TYR CE1 C 13 114.978 0.400 . 1 . . . . 19 TYR CE1 . 16707 1 186 . 1 1 20 20 LEU H H 1 8.135 0.020 . 1 . . . . 20 LEU H . 16707 1 187 . 1 1 20 20 LEU HA H 1 4.422 0.020 . 1 . . . . 20 LEU HA . 16707 1 188 . 1 1 20 20 LEU HB2 H 1 1.612 0.020 . 2 . . . . 20 LEU HB2 . 16707 1 189 . 1 1 20 20 LEU HB3 H 1 1.612 0.020 . 2 . . . . 20 LEU HB3 . 16707 1 190 . 1 1 20 20 LEU HD11 H 1 0.944 0.020 . 2 . . . . 20 LEU HD1 . 16707 1 191 . 1 1 20 20 LEU HD12 H 1 0.944 0.020 . 2 . . . . 20 LEU HD1 . 16707 1 192 . 1 1 20 20 LEU HD13 H 1 0.944 0.020 . 2 . . . . 20 LEU HD1 . 16707 1 193 . 1 1 20 20 LEU HD21 H 1 0.902 0.020 . 2 . . . . 20 LEU HD2 . 16707 1 194 . 1 1 20 20 LEU HD22 H 1 0.902 0.020 . 2 . . . . 20 LEU HD2 . 16707 1 195 . 1 1 20 20 LEU HD23 H 1 0.902 0.020 . 2 . . . . 20 LEU HD2 . 16707 1 196 . 1 1 20 20 LEU HG H 1 1.669 0.020 . 1 . . . . 20 LEU HG . 16707 1 197 . 1 1 20 20 LEU CA C 13 51.631 0.400 . 1 . . . . 20 LEU CA . 16707 1 198 . 1 1 20 20 LEU CB C 13 40.185 0.400 . 1 . . . . 20 LEU CB . 16707 1 199 . 1 1 20 20 LEU CD1 C 13 20.563 0.400 . 1 . . . . 20 LEU CD1 . 16707 1 200 . 1 1 20 20 LEU CD2 C 13 22.029 0.400 . 1 . . . . 20 LEU CD2 . 16707 1 201 . 1 1 20 20 LEU CG C 13 24.568 0.400 . 1 . . . . 20 LEU CG . 16707 1 202 . 1 1 21 21 CYS H H 1 8.268 0.020 . 1 . . . . 21 CYS H . 16707 1 203 . 1 1 21 21 CYS HA H 1 4.509 0.020 . 1 . . . . 21 CYS HA . 16707 1 204 . 1 1 21 21 CYS HB2 H 1 3.221 0.020 . 2 . . . . 21 CYS HB2 . 16707 1 205 . 1 1 21 21 CYS HB3 H 1 2.941 0.020 . 2 . . . . 21 CYS HB3 . 16707 1 206 . 1 1 21 21 CYS CA C 13 53.757 0.400 . 1 . . . . 21 CYS CA . 16707 1 207 . 1 1 21 21 CYS CB C 13 32.767 0.400 . 1 . . . . 21 CYS CB . 16707 1 208 . 1 1 22 22 ABA H H 1 7.841 0.020 . 1 . . . . 22 ABA H . 16707 1 209 . 1 1 22 22 ABA CA C 13 58.486 0.400 . 1 . . . . 22 ABA CA . 16707 1 210 . 1 1 22 22 ABA HA H 1 4.698 0.020 . 1 . . . . 22 ABA HA . 16707 1 211 . 1 1 22 22 ABA CB C 13 45.062 0.400 . 1 . . . . 22 ABA CB . 16707 1 212 . 1 1 22 22 ABA HB H 1 3.772 0.020 . 1 . . . . 22 ABA HB . 16707 1 213 . 1 1 22 22 ABA CG C 13 19.896 0.400 . 1 . . . . 22 ABA CG . 16707 1 214 . 1 1 22 22 ABA QG H 1 1.356 0.020 . 1 . . . . 22 ABA QG . 16707 1 215 . 1 1 23 23 VAL H H 1 7.730 0.020 . 1 . . . . 23 VAL H . 16707 1 216 . 1 1 23 23 VAL HA H 1 4.475 0.020 . 1 . . . . 23 VAL HA . 16707 1 217 . 1 1 23 23 VAL HB H 1 2.153 0.020 . 1 . . . . 23 VAL HB . 16707 1 218 . 1 1 23 23 VAL HG11 H 1 0.951 0.020 . 2 . . . . 23 VAL HG1 . 16707 1 219 . 1 1 23 23 VAL HG12 H 1 0.951 0.020 . 2 . . . . 23 VAL HG1 . 16707 1 220 . 1 1 23 23 VAL HG13 H 1 0.951 0.020 . 2 . . . . 23 VAL HG1 . 16707 1 221 . 1 1 23 23 VAL HG21 H 1 0.873 0.020 . 2 . . . . 23 VAL HG2 . 16707 1 222 . 1 1 23 23 VAL HG22 H 1 0.873 0.020 . 2 . . . . 23 VAL HG2 . 16707 1 223 . 1 1 23 23 VAL HG23 H 1 0.873 0.020 . 2 . . . . 23 VAL HG2 . 16707 1 224 . 1 1 23 23 VAL CA C 13 58.907 0.400 . 1 . . . . 23 VAL CA . 16707 1 225 . 1 1 23 23 VAL CB C 13 30.940 0.400 . 1 . . . . 23 VAL CB . 16707 1 226 . 1 1 23 23 VAL CG1 C 13 22.252 0.400 . 1 . . . . 23 VAL CG1 . 16707 1 227 . 1 1 23 23 VAL CG2 C 13 17.898 0.400 . 1 . . . . 23 VAL CG2 . 16707 1 228 . 1 1 24 24 ABA H H 1 8.031 0.020 . 1 . . . . 24 ABA H . 16707 1 229 . 1 1 24 24 ABA CA C 13 57.159 0.400 . 1 . . . . 24 ABA CA . 16707 1 230 . 1 1 24 24 ABA HA H 1 4.764 0.020 . 1 . . . . 24 ABA HA . 16707 1 231 . 1 1 24 24 ABA CB C 13 43.956 0.400 . 1 . . . . 24 ABA CB . 16707 1 232 . 1 1 24 24 ABA HB H 1 3.774 0.020 . 1 . . . . 24 ABA HB . 16707 1 233 . 1 1 24 24 ABA CG C 13 19.411 0.400 . 1 . . . . 24 ABA CG . 16707 1 234 . 1 1 24 24 ABA QG H 1 1.296 0.020 . 1 . . . . 24 ABA QG . 16707 1 235 . 1 1 25 25 LYS H H 1 8.957 0.020 . 1 . . . . 25 LYS H . 16707 1 236 . 1 1 25 25 LYS HA H 1 4.413 0.020 . 1 . . . . 25 LYS HA . 16707 1 237 . 1 1 25 25 LYS HB2 H 1 1.935 0.020 . 2 . . . . 25 LYS HB2 . 16707 1 238 . 1 1 25 25 LYS HB3 H 1 1.834 0.020 . 2 . . . . 25 LYS HB3 . 16707 1 239 . 1 1 25 25 LYS HD2 H 1 1.834 0.020 . 2 . . . . 25 LYS HD2 . 16707 1 240 . 1 1 25 25 LYS HD3 H 1 1.729 0.020 . 2 . . . . 25 LYS HD3 . 16707 1 241 . 1 1 25 25 LYS HE2 H 1 3.143 0.020 . 2 . . . . 25 LYS HE2 . 16707 1 242 . 1 1 25 25 LYS HE3 H 1 3.074 0.020 . 2 . . . . 25 LYS HE3 . 16707 1 243 . 1 1 25 25 LYS HG2 H 1 1.676 0.020 . 2 . . . . 25 LYS HG2 . 16707 1 244 . 1 1 25 25 LYS HG3 H 1 1.676 0.020 . 2 . . . . 25 LYS HG3 . 16707 1 245 . 1 1 25 25 LYS HZ1 H 1 7.653 0.020 . 1 . . . . 25 LYS HZ1 . 16707 1 246 . 1 1 25 25 LYS HZ2 H 1 7.653 0.020 . 1 . . . . 25 LYS HZ2 . 16707 1 247 . 1 1 25 25 LYS HZ3 H 1 7.653 0.020 . 1 . . . . 25 LYS HZ3 . 16707 1 248 . 1 1 25 25 LYS CA C 13 55.350 0.400 . 1 . . . . 25 LYS CA . 16707 1 249 . 1 1 25 25 LYS CB C 13 30.345 0.400 . 1 . . . . 25 LYS CB . 16707 1 250 . 1 1 25 25 LYS CD C 13 26.419 0.400 . 1 . . . . 25 LYS CD . 16707 1 251 . 1 1 25 25 LYS CE C 13 39.556 0.400 . 1 . . . . 25 LYS CE . 16707 1 252 . 1 1 25 25 LYS CG C 13 23.087 0.400 . 1 . . . . 25 LYS CG . 16707 1 253 . 1 1 26 26 GLU H H 1 8.480 0.020 . 1 . . . . 26 GLU H . 16707 1 254 . 1 1 26 26 GLU HA H 1 4.091 0.020 . 1 . . . . 26 GLU HA . 16707 1 255 . 1 1 26 26 GLU HB2 H 1 2.564 0.020 . 2 . . . . 26 GLU HB2 . 16707 1 256 . 1 1 26 26 GLU HB3 H 1 2.564 0.020 . 2 . . . . 26 GLU HB3 . 16707 1 257 . 1 1 26 26 GLU HG2 H 1 2.102 0.020 . 2 . . . . 26 GLU HG2 . 16707 1 258 . 1 1 26 26 GLU HG3 H 1 2.102 0.020 . 2 . . . . 26 GLU HG3 . 16707 1 259 . 1 1 26 26 GLU CA C 13 55.126 0.400 . 1 . . . . 26 GLU CA . 16707 1 260 . 1 1 26 26 GLU CB C 13 30.347 0.400 . 1 . . . . 26 GLU CB . 16707 1 261 . 1 1 26 26 GLU CG C 13 25.074 0.400 . 1 . . . . 26 GLU CG . 16707 1 262 . 1 1 27 27 CYS H H 1 7.210 0.020 . 1 . . . . 27 CYS H . 16707 1 263 . 1 1 27 27 CYS HA H 1 4.752 0.020 . 1 . . . . 27 CYS HA . 16707 1 264 . 1 1 27 27 CYS HB2 H 1 3.027 0.020 . 2 . . . . 27 CYS HB2 . 16707 1 265 . 1 1 27 27 CYS HB3 H 1 3.002 0.020 . 2 . . . . 27 CYS HB3 . 16707 1 266 . 1 1 27 27 CYS CA C 13 54.814 0.400 . 1 . . . . 27 CYS CA . 16707 1 267 . 1 1 27 27 CYS CB C 13 38.462 0.400 . 1 . . . . 27 CYS CB . 16707 1 268 . 1 1 28 28 MET H H 1 7.813 0.020 . 1 . . . . 28 MET H . 16707 1 269 . 1 1 28 28 MET HA H 1 5.024 0.020 . 1 . . . . 28 MET HA . 16707 1 270 . 1 1 28 28 MET HB2 H 1 2.075 0.020 . 2 . . . . 28 MET HB2 . 16707 1 271 . 1 1 28 28 MET HB3 H 1 2.033 0.020 . 2 . . . . 28 MET HB3 . 16707 1 272 . 1 1 28 28 MET HE1 H 1 2.148 0.020 . 1 . . . . 28 MET HE . 16707 1 273 . 1 1 28 28 MET HE2 H 1 2.148 0.020 . 1 . . . . 28 MET HE . 16707 1 274 . 1 1 28 28 MET HE3 H 1 2.148 0.020 . 1 . . . . 28 MET HE . 16707 1 275 . 1 1 28 28 MET HG2 H 1 2.536 0.020 . 2 . . . . 28 MET HG2 . 16707 1 276 . 1 1 28 28 MET HG3 H 1 2.536 0.020 . 2 . . . . 28 MET HG3 . 16707 1 277 . 1 1 28 28 MET CA C 13 50.256 0.400 . 1 . . . . 28 MET CA . 16707 1 278 . 1 1 28 28 MET CB C 13 32.848 0.400 . 1 . . . . 28 MET CB . 16707 1 279 . 1 1 28 28 MET CE C 13 14.126 0.400 . 1 . . . . 28 MET CE . 16707 1 280 . 1 1 28 28 MET CG C 13 29.536 0.400 . 1 . . . . 28 MET CG . 16707 1 281 . 1 1 29 29 PRO HA H 1 4.381 0.020 . 1 . . . . 29 PRO HA . 16707 1 282 . 1 1 29 29 PRO HB2 H 1 2.391 0.020 . 2 . . . . 29 PRO HB2 . 16707 1 283 . 1 1 29 29 PRO HB3 H 1 1.992 0.020 . 2 . . . . 29 PRO HB3 . 16707 1 284 . 1 1 29 29 PRO HD2 H 1 3.940 0.020 . 2 . . . . 29 PRO HD2 . 16707 1 285 . 1 1 29 29 PRO HD3 H 1 3.834 0.020 . 2 . . . . 29 PRO HD3 . 16707 1 286 . 1 1 29 29 PRO HG2 H 1 2.108 0.020 . 2 . . . . 29 PRO HG2 . 16707 1 287 . 1 1 29 29 PRO HG3 H 1 2.108 0.020 . 2 . . . . 29 PRO HG3 . 16707 1 288 . 1 1 29 29 PRO CA C 13 62.652 0.400 . 1 . . . . 29 PRO CA . 16707 1 289 . 1 1 29 29 PRO CB C 13 29.202 0.400 . 1 . . . . 29 PRO CB . 16707 1 290 . 1 1 29 29 PRO CD C 13 48.023 0.400 . 1 . . . . 29 PRO CD . 16707 1 291 . 1 1 29 29 PRO CG C 13 24.548 0.400 . 1 . . . . 29 PRO CG . 16707 1 292 . 1 1 30 30 SER H H 1 7.320 0.020 . 1 . . . . 30 SER H . 16707 1 293 . 1 1 30 30 SER HA H 1 4.253 0.020 . 1 . . . . 30 SER HA . 16707 1 294 . 1 1 30 30 SER HB2 H 1 4.057 0.020 . 2 . . . . 30 SER HB2 . 16707 1 295 . 1 1 30 30 SER HB3 H 1 3.736 0.020 . 2 . . . . 30 SER HB3 . 16707 1 296 . 1 1 30 30 SER CA C 13 55.237 0.400 . 1 . . . . 30 SER CA . 16707 1 297 . 1 1 30 30 SER CB C 13 60.186 0.400 . 1 . . . . 30 SER CB . 16707 1 298 . 1 1 31 31 CYS H H 1 7.563 0.020 . 1 . . . . 31 CYS H . 16707 1 299 . 1 1 31 31 CYS HA H 1 4.182 0.020 . 1 . . . . 31 CYS HA . 16707 1 300 . 1 1 31 31 CYS HB2 H 1 2.922 0.020 . 2 . . . . 31 CYS HB2 . 16707 1 301 . 1 1 31 31 CYS HB3 H 1 2.862 0.020 . 2 . . . . 31 CYS HB3 . 16707 1 302 . 1 1 31 31 CYS CA C 13 55.329 0.400 . 1 . . . . 31 CYS CA . 16707 1 303 . 1 1 31 31 CYS CB C 13 31.679 0.400 . 1 . . . . 31 CYS CB . 16707 1 304 . 1 1 32 32 ASN H H 1 8.401 0.020 . 1 . . . . 32 ASN H . 16707 1 305 . 1 1 32 32 ASN HA H 1 4.933 0.020 . 1 . . . . 32 ASN HA . 16707 1 306 . 1 1 32 32 ASN HB2 H 1 2.823 0.020 . 2 . . . . 32 ASN HB2 . 16707 1 307 . 1 1 32 32 ASN HB3 H 1 2.702 0.020 . 2 . . . . 32 ASN HB3 . 16707 1 308 . 1 1 32 32 ASN HD21 H 1 7.527 0.020 . 2 . . . . 32 ASN HD21 . 16707 1 309 . 1 1 32 32 ASN HD22 H 1 7.057 0.020 . 2 . . . . 32 ASN HD22 . 16707 1 310 . 1 1 32 32 ASN CA C 13 49.538 0.400 . 1 . . . . 32 ASN CA . 16707 1 311 . 1 1 32 32 ASN CB C 13 37.360 0.400 . 1 . . . . 32 ASN CB . 16707 1 stop_ save_