data_30710 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30710 _Entry.Title ; Solution NMR structure of enterococcal cytolysin L (CylLL") produced by Enterococcus faecalis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-08 _Entry.Accession_date 2020-01-08 _Entry.Last_release_date 2020-01-10 _Entry.Original_release_date 2020-01-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30710 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Bobeica S. C. . . 30710 2 W. 'van der Donk' W. A. . . 30710 3 L. Zhu L. . . . 30710 4 W. Tang W. . . . 30710 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30710 'cyclic peptide' . 30710 cytolysin . 30710 lanthipeptide . 30710 'posttranslational modification' . 30710 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30710 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 218 30710 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 . . 2020-07-05 . original BMRB . 30710 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VGT . 30710 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30710 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 23314913 _Citation.DOI 10.1038/nchembio.1162 _Citation.Full_citation . _Citation.Title ; The sequence of the enterococcal cytolysin imparts unusual lanthionine stereochemistry. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 157 _Citation.Page_last 159 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 W. Tang W. . . . 30710 1 2 W. 'van der Donk' W. A. . . 30710 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30710 _Assembly.ID 1 _Assembly.Name 'cytolysin L' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity_1 1 $entity_1 A A yes . . . . . . 30710 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30710 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; XXPVCAVAAXAAAAXAACGW VGGGIFTGVXVVVXLKHC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3446.074 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CylLL common 30710 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 . ABA . 30710 1 2 . DBU . 30710 1 3 . PRO . 30710 1 4 . VAL . 30710 1 5 . CYS . 30710 1 6 . ALA . 30710 1 7 . VAL . 30710 1 8 . ALA . 30710 1 9 . ALA . 30710 1 10 . DBU . 30710 1 11 . ALA . 30710 1 12 . ALA . 30710 1 13 . ALA . 30710 1 14 . ALA . 30710 1 15 . DHA . 30710 1 16 . ALA . 30710 1 17 . ALA . 30710 1 18 . CYS . 30710 1 19 . GLY . 30710 1 20 . TRP . 30710 1 21 . VAL . 30710 1 22 . GLY . 30710 1 23 . GLY . 30710 1 24 . GLY . 30710 1 25 . ILE . 30710 1 26 . PHE . 30710 1 27 . THR . 30710 1 28 . GLY . 30710 1 29 . VAL . 30710 1 30 . DBU . 30710 1 31 . VAL . 30710 1 32 . VAL . 30710 1 33 . VAL . 30710 1 34 . DAL . 30710 1 35 . LEU . 30710 1 36 . LYS . 30710 1 37 . HIS . 30710 1 38 . CYS . 30710 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 . ABA 1 1 30710 1 . DBU 2 2 30710 1 . PRO 3 3 30710 1 . VAL 4 4 30710 1 . CYS 5 5 30710 1 . ALA 6 6 30710 1 . VAL 7 7 30710 1 . ALA 8 8 30710 1 . ALA 9 9 30710 1 . DBU 10 10 30710 1 . ALA 11 11 30710 1 . ALA 12 12 30710 1 . ALA 13 13 30710 1 . ALA 14 14 30710 1 . DHA 15 15 30710 1 . ALA 16 16 30710 1 . ALA 17 17 30710 1 . CYS 18 18 30710 1 . GLY 19 19 30710 1 . TRP 20 20 30710 1 . VAL 21 21 30710 1 . GLY 22 22 30710 1 . GLY 23 23 30710 1 . GLY 24 24 30710 1 . ILE 25 25 30710 1 . PHE 26 26 30710 1 . THR 27 27 30710 1 . GLY 28 28 30710 1 . VAL 29 29 30710 1 . DBU 30 30 30710 1 . VAL 31 31 30710 1 . VAL 32 32 30710 1 . VAL 33 33 30710 1 . DAL 34 34 30710 1 . LEU 35 35 30710 1 . LYS 36 36 30710 1 . HIS 37 37 30710 1 . CYS 38 38 30710 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 30710 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1351 organism . 'Enterococcus faecalis' 'Enterococcus faecalis' . . Bacteria . Enterococcus faecalis . . . . . . . . . . . . . 30710 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 30710 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30710 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 30710 _Chem_comp.ID ABA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ABA _Chem_comp.PDB_code ABA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-02-19 _Chem_comp.Modified_date 2015-02-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 Corina _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 . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30710 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30710 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 30710 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.385 30710 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 30710 ABA O=C(O)C(N)CC SMILES ACDLabs 12.01 30710 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 30710 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 12.01 30710 ABA '(2S)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30710 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 . N . . N 0 . . . 1 no no . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 30710 ABA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 30710 ABA C C C C . C . . N 0 . . . 1 no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 30710 ABA O O O O . O . . N 0 . . . 1 no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 30710 ABA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 30710 ABA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 30710 ABA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 30710 ABA H H H H . H . . N 0 . . . 1 no no . . . . 8.470 . 34.586 . 19.586 . -0.517 1.922 -0.535 8 . 30710 ABA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 8.228 . 35.802 . 18.523 . -1.586 1.699 0.720 9 . 30710 ABA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.905 . 36.420 . 20.114 . -0.445 -0.263 1.443 10 . 30710 ABA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 11.421 . 34.083 . 18.859 . -1.122 -0.213 -1.531 11 . 30710 ABA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.968 . 35.154 . 20.194 . -0.887 -1.695 -0.574 12 . 30710 ABA HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 11.284 . 32.945 . 21.037 . -2.729 -1.010 0.938 13 . 30710 ABA HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 10.199 . 34.237 . 21.654 . -2.964 0.472 -0.020 14 . 30710 ABA HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.652 . 33.167 . 20.319 . -3.292 -1.119 -0.747 15 . 30710 ABA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 30710 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 . 30710 ABA 2 . SING N H no N 2 . 30710 ABA 3 . SING N HN2 no N 3 . 30710 ABA 4 . SING CA C no N 4 . 30710 ABA 5 . SING CA CB no N 5 . 30710 ABA 6 . SING CA HA no N 6 . 30710 ABA 7 . DOUB C O no N 7 . 30710 ABA 8 . SING C OXT no N 8 . 30710 ABA 9 . SING CB CG no N 9 . 30710 ABA 10 . SING CB HB3 no N 10 . 30710 ABA 11 . SING CB HB2 no N 11 . 30710 ABA 12 . SING CG HG1 no N 12 . 30710 ABA 13 . SING CG HG3 no N 13 . 30710 ABA 14 . SING CG HG2 no N 14 . 30710 ABA 15 . SING OXT HXT no N 15 . 30710 ABA stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 30710 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30710 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30710 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30710 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 30710 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30710 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 30710 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30710 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 30710 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30710 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 30710 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30710 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30710 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30710 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30710 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30710 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30710 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30710 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30710 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30710 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30710 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30710 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30710 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 . 30710 DAL 2 . SING N H no N 2 . 30710 DAL 3 . SING N H2 no N 3 . 30710 DAL 4 . SING CA CB no N 4 . 30710 DAL 5 . SING CA C no N 5 . 30710 DAL 6 . SING CA HA no N 6 . 30710 DAL 7 . SING CB HB1 no N 7 . 30710 DAL 8 . SING CB HB2 no N 8 . 30710 DAL 9 . SING CB HB3 no N 9 . 30710 DAL 10 . DOUB C O no N 10 . 30710 DAL 11 . SING C OXT no N 11 . 30710 DAL 12 . SING OXT HXT no N 12 . 30710 DAL stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 30710 _Chem_comp.ID DBU _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DBU _Chem_comp.PDB_code DBU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBU _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms Z-DEHYDROBUTYRINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30710 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 30710 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30710 DBU C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30710 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 30710 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 30710 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 30710 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 30710 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30710 DBU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 1 . 30710 DBU CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 30710 DBU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 30710 DBU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 30710 DBU C C C C . C . . N 0 . . . 1 no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 30710 DBU O O O O . O . . N 0 . . . 1 no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 30710 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 30710 DBU H H H H . H . . N 0 . . . 1 no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 30710 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 30710 DBU HB HB HB 1HB . H . . N 0 . . . 1 no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 30710 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 30710 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 30710 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 30710 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 30710 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 . 30710 DBU 2 . SING N H no N 2 . 30710 DBU 3 . SING N H2 no N 3 . 30710 DBU 4 . DOUB CA CB no Z 4 . 30710 DBU 5 . SING CA C no N 5 . 30710 DBU 6 . SING CB CG no N 6 . 30710 DBU 7 . SING CB HB no N 7 . 30710 DBU 8 . SING CG HG1 no N 8 . 30710 DBU 9 . SING CG HG2 no N 9 . 30710 DBU 10 . SING CG HG3 no N 10 . 30710 DBU 11 . DOUB C O no N 11 . 30710 DBU 12 . SING C OXT no N 12 . 30710 DBU 13 . SING OXT HXT no N 13 . 30710 DBU stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 30710 _Chem_comp.ID DHA _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DHA _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QOW _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30710 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30710 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 30710 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 30710 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 30710 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 30710 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 30710 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 30710 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30710 DHA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 30710 DHA CA CA CA CA . C . . N 0 . . . 1 no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 30710 DHA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 30710 DHA C C C C . C . . N 0 . . . 1 no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 30710 DHA O O O O . O . . N 0 . . . 1 no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 30710 DHA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 30710 DHA H H H HN1 . H . . N 0 . . . 1 no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 30710 DHA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 30710 DHA HB1 HB1 HB1 HB2 . H . . N 0 . . . 1 no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 30710 DHA HB2 HB2 HB2 HB3 . H . . N 0 . . . 1 no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 30710 DHA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 30710 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 . 30710 DHA 2 . SING N H no N 2 . 30710 DHA 3 . SING N H2 no N 3 . 30710 DHA 4 . DOUB CA CB no N 4 . 30710 DHA 5 . SING CA C no N 5 . 30710 DHA 6 . SING CB HB1 no N 6 . 30710 DHA 7 . SING CB HB2 no N 7 . 30710 DHA 8 . DOUB C O no N 8 . 30710 DHA 9 . SING C OXT no N 9 . 30710 DHA 10 . SING OXT HXT no N 10 . 30710 DHA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30710 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0 mM cytolysin L, methanol' _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 'cytolysin L' 'natural abundance' 1 $assembly 1 $entity_1 . . 2.0 . . mM 0.2 . . . 30710 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 30710 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 6 0.1 pH 30710 1 pressure 1 0 atm 30710 1 temperature 296 0.1 K 30710 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30710 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30710 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30710 1 . 'data analysis' 30710 1 . 'peak picking' 30710 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30710 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30710 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30710 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30710 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30710 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30710 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30710 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30710 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30710 4 . 'structure calculation' 30710 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30710 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30710 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 30710 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 30710 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30710 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30710 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30710 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30710 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30710 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30710 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30710 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0 _Assigned_chem_shift_list.Chem_shift_15N_err 0 _Assigned_chem_shift_list.Chem_shift_31P_err 0 _Assigned_chem_shift_list.Chem_shift_2H_err 0 _Assigned_chem_shift_list.Chem_shift_19F_err 0 _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30710 1 2 '2D 1H-1H NOESY' . . . 30710 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ABA HA H 1 4.104 0.000 . 1 . . . . A 1 ABA HA . 30710 1 2 . 1 . 1 1 1 ABA HG1 H 1 1.332 0.000 . 1 . . . . A 1 ABA HG1 . 30710 1 3 . 1 . 1 1 1 ABA HG2 H 1 1.332 0.000 . 1 . . . . A 1 ABA HG2 . 30710 1 4 . 1 . 1 1 1 ABA HG3 H 1 1.332 0.000 . 1 . . . . A 1 ABA HG3 . 30710 1 5 . 1 . 1 2 2 DBU HB H 1 5.838 0.011 . 1 . . . . A 2 DBU HB . 30710 1 6 . 1 . 1 2 2 DBU HG1 H 1 1.851 0.000 . 1 . . . . A 2 DBU HG1 . 30710 1 7 . 1 . 1 2 2 DBU HG2 H 1 1.851 0.000 . 1 . . . . A 2 DBU HG2 . 30710 1 8 . 1 . 1 2 2 DBU HG3 H 1 1.851 0.000 . 1 . . . . A 2 DBU HG3 . 30710 1 9 . 1 . 1 3 3 PRO HA H 1 4.370 0.001 . 1 . . . . A 3 PRO HA . 30710 1 10 . 1 . 1 3 3 PRO HB2 H 1 2.099 0.004 . 2 . . . . A 3 PRO HB2 . 30710 1 11 . 1 . 1 3 3 PRO HB3 H 1 2.404 0.001 . 2 . . . . A 3 PRO HB3 . 30710 1 12 . 1 . 1 3 3 PRO HG2 H 1 2.116 0.000 . 2 . . . . A 3 PRO HG2 . 30710 1 13 . 1 . 1 3 3 PRO HG3 H 1 2.116 0.000 . 2 . . . . A 3 PRO HG3 . 30710 1 14 . 1 . 1 3 3 PRO HD2 H 1 3.759 0.004 . 2 . . . . A 3 PRO HD2 . 30710 1 15 . 1 . 1 3 3 PRO HD3 H 1 4.016 0.003 . 2 . . . . A 3 PRO HD3 . 30710 1 16 . 1 . 1 4 4 VAL HA H 1 3.682 0.003 . 1 . . . . A 4 VAL HA . 30710 1 17 . 1 . 1 4 4 VAL HB H 1 2.290 0.003 . 1 . . . . A 4 VAL HB . 30710 1 18 . 1 . 1 4 4 VAL HG11 H 1 1.094 0.000 . 2 . . . . A 4 VAL HG11 . 30710 1 19 . 1 . 1 4 4 VAL HG12 H 1 1.094 0.000 . 2 . . . . A 4 VAL HG12 . 30710 1 20 . 1 . 1 4 4 VAL HG13 H 1 1.094 0.000 . 2 . . . . A 4 VAL HG13 . 30710 1 21 . 1 . 1 4 4 VAL HG21 H 1 1.016 0.000 . 2 . . . . A 4 VAL HG21 . 30710 1 22 . 1 . 1 4 4 VAL HG22 H 1 1.016 0.000 . 2 . . . . A 4 VAL HG22 . 30710 1 23 . 1 . 1 4 4 VAL HG23 H 1 1.016 0.000 . 2 . . . . A 4 VAL HG23 . 30710 1 24 . 1 . 1 5 5 CYS H H 1 7.520 0.006 . 1 . . . . A 5 CYS H . 30710 1 25 . 1 . 1 5 5 CYS HA H 1 4.153 0.001 . 1 . . . . A 5 CYS HA . 30710 1 26 . 1 . 1 5 5 CYS HB2 H 1 2.563 0.000 . 2 . . . . A 5 CYS HB2 . 30710 1 27 . 1 . 1 5 5 CYS HB3 H 1 3.190 0.009 . 2 . . . . A 5 CYS HB3 . 30710 1 28 . 1 . 1 6 6 ALA H H 1 8.217 0.005 . 1 . . . . A 6 ALA H . 30710 1 29 . 1 . 1 6 6 ALA HA H 1 4.029 0.001 . 1 . . . . A 6 ALA HA . 30710 1 30 . 1 . 1 6 6 ALA HB1 H 1 1.450 0.013 . 1 . . . . A 6 ALA HB1 . 30710 1 31 . 1 . 1 6 6 ALA HB2 H 1 1.450 0.013 . 1 . . . . A 6 ALA HB2 . 30710 1 32 . 1 . 1 6 6 ALA HB3 H 1 1.450 0.013 . 1 . . . . A 6 ALA HB3 . 30710 1 33 . 1 . 1 7 7 VAL H H 1 7.831 0.005 . 1 . . . . A 7 VAL H . 30710 1 34 . 1 . 1 7 7 VAL HA H 1 3.570 0.002 . 1 . . . . A 7 VAL HA . 30710 1 35 . 1 . 1 7 7 VAL HB H 1 2.165 0.002 . 1 . . . . A 7 VAL HB . 30710 1 36 . 1 . 1 7 7 VAL HG11 H 1 1.119 0.003 . 2 . . . . A 7 VAL HG11 . 30710 1 37 . 1 . 1 7 7 VAL HG12 H 1 1.119 0.003 . 2 . . . . A 7 VAL HG12 . 30710 1 38 . 1 . 1 7 7 VAL HG13 H 1 1.119 0.003 . 2 . . . . A 7 VAL HG13 . 30710 1 39 . 1 . 1 7 7 VAL HG21 H 1 0.952 0.000 . 2 . . . . A 7 VAL HG21 . 30710 1 40 . 1 . 1 7 7 VAL HG22 H 1 0.952 0.000 . 2 . . . . A 7 VAL HG22 . 30710 1 41 . 1 . 1 7 7 VAL HG23 H 1 0.952 0.000 . 2 . . . . A 7 VAL HG23 . 30710 1 42 . 1 . 1 8 8 ALA H H 1 8.051 0.002 . 1 . . . . A 8 ALA H . 30710 1 43 . 1 . 1 8 8 ALA HA H 1 4.112 0.002 . 1 . . . . A 8 ALA HA . 30710 1 44 . 1 . 1 8 8 ALA HB1 H 1 1.415 0.048 . 1 . . . . A 8 ALA HB1 . 30710 1 45 . 1 . 1 8 8 ALA HB2 H 1 1.415 0.048 . 1 . . . . A 8 ALA HB2 . 30710 1 46 . 1 . 1 8 8 ALA HB3 H 1 1.415 0.048 . 1 . . . . A 8 ALA HB3 . 30710 1 47 . 1 . 1 9 9 ALA H H 1 8.316 0.003 . 1 . . . . A 9 ALA H . 30710 1 48 . 1 . 1 9 9 ALA HA H 1 4.112 0.002 . 1 . . . . A 9 ALA HA . 30710 1 49 . 1 . 1 9 9 ALA HB1 H 1 1.572 0.001 . 1 . . . . A 9 ALA HB1 . 30710 1 50 . 1 . 1 9 9 ALA HB2 H 1 1.572 0.001 . 1 . . . . A 9 ALA HB2 . 30710 1 51 . 1 . 1 9 9 ALA HB3 H 1 1.572 0.001 . 1 . . . . A 9 ALA HB3 . 30710 1 52 . 1 . 1 10 10 DBU H H 1 9.173 0.000 . 1 . . . . A 10 DBU H . 30710 1 53 . 1 . 1 10 10 DBU HB H 1 6.296 0.000 . 1 . . . . A 10 DBU HB . 30710 1 54 . 1 . 1 10 10 DBU HG1 H 1 1.762 0.000 . 1 . . . . A 10 DBU HG1 . 30710 1 55 . 1 . 1 10 10 DBU HG2 H 1 1.762 0.000 . 1 . . . . A 10 DBU HG2 . 30710 1 56 . 1 . 1 10 10 DBU HG3 H 1 1.762 0.000 . 1 . . . . A 10 DBU HG3 . 30710 1 57 . 1 . 1 11 11 ALA H H 1 8.232 0.038 . 1 . . . . A 11 ALA H . 30710 1 58 . 1 . 1 11 11 ALA HA H 1 4.151 0.001 . 1 . . . . A 11 ALA HA . 30710 1 59 . 1 . 1 11 11 ALA HB1 H 1 1.455 0.016 . 1 . . . . A 11 ALA HB1 . 30710 1 60 . 1 . 1 11 11 ALA HB2 H 1 1.455 0.016 . 1 . . . . A 11 ALA HB2 . 30710 1 61 . 1 . 1 11 11 ALA HB3 H 1 1.455 0.016 . 1 . . . . A 11 ALA HB3 . 30710 1 62 . 1 . 1 12 12 ALA H H 1 8.036 0.005 . 1 . . . . A 12 ALA H . 30710 1 63 . 1 . 1 12 12 ALA HA H 1 4.063 0.001 . 1 . . . . A 12 ALA HA . 30710 1 64 . 1 . 1 12 12 ALA HB1 H 1 1.497 0.002 . 1 . . . . A 12 ALA HB1 . 30710 1 65 . 1 . 1 12 12 ALA HB2 H 1 1.497 0.002 . 1 . . . . A 12 ALA HB2 . 30710 1 66 . 1 . 1 12 12 ALA HB3 H 1 1.497 0.002 . 1 . . . . A 12 ALA HB3 . 30710 1 67 . 1 . 1 13 13 ALA H H 1 8.047 0.003 . 1 . . . . A 13 ALA H . 30710 1 68 . 1 . 1 13 13 ALA HA H 1 4.034 0.002 . 1 . . . . A 13 ALA HA . 30710 1 69 . 1 . 1 13 13 ALA HB1 H 1 1.512 0.004 . 1 . . . . A 13 ALA HB1 . 30710 1 70 . 1 . 1 13 13 ALA HB2 H 1 1.512 0.004 . 1 . . . . A 13 ALA HB2 . 30710 1 71 . 1 . 1 13 13 ALA HB3 H 1 1.512 0.004 . 1 . . . . A 13 ALA HB3 . 30710 1 72 . 1 . 1 14 14 ALA H H 1 7.947 0.002 . 1 . . . . A 14 ALA H . 30710 1 73 . 1 . 1 14 14 ALA HA H 1 4.311 0.001 . 1 . . . . A 14 ALA HA . 30710 1 74 . 1 . 1 15 15 DHA H H 1 9.391 0.000 . 1 . . . . A 15 DHA H . 30710 1 75 . 1 . 1 16 16 ALA H H 1 8.946 0.001 . 1 . . . . A 16 ALA H . 30710 1 76 . 1 . 1 16 16 ALA HA H 1 4.127 0.002 . 1 . . . . A 16 ALA HA . 30710 1 77 . 1 . 1 16 16 ALA HB1 H 1 1.481 0.005 . 1 . . . . A 16 ALA HB1 . 30710 1 78 . 1 . 1 16 16 ALA HB2 H 1 1.481 0.005 . 1 . . . . A 16 ALA HB2 . 30710 1 79 . 1 . 1 16 16 ALA HB3 H 1 1.481 0.005 . 1 . . . . A 16 ALA HB3 . 30710 1 80 . 1 . 1 17 17 ALA H H 1 8.318 0.001 . 1 . . . . A 17 ALA H . 30710 1 81 . 1 . 1 17 17 ALA HA H 1 4.212 0.002 . 1 . . . . A 17 ALA HA . 30710 1 82 . 1 . 1 17 17 ALA HB1 H 1 1.638 0.001 . 1 . . . . A 17 ALA HB1 . 30710 1 83 . 1 . 1 17 17 ALA HB2 H 1 1.638 0.001 . 1 . . . . A 17 ALA HB2 . 30710 1 84 . 1 . 1 17 17 ALA HB3 H 1 1.638 0.001 . 1 . . . . A 17 ALA HB3 . 30710 1 85 . 1 . 1 18 18 CYS H H 1 8.020 0.002 . 1 . . . . A 18 CYS H . 30710 1 86 . 1 . 1 18 18 CYS HA H 1 3.956 0.001 . 1 . . . . A 18 CYS HA . 30710 1 87 . 1 . 1 18 18 CYS HB2 H 1 2.884 0.003 . 2 . . . . A 18 CYS HB2 . 30710 1 88 . 1 . 1 18 18 CYS HB3 H 1 3.234 0.004 . 2 . . . . A 18 CYS HB3 . 30710 1 89 . 1 . 1 19 19 GLY H H 1 8.448 0.003 . 1 . . . . A 19 GLY H . 30710 1 90 . 1 . 1 19 19 GLY HA2 H 1 3.766 0.000 . 2 . . . . A 19 GLY HA2 . 30710 1 91 . 1 . 1 19 19 GLY HA3 H 1 3.861 0.000 . 2 . . . . A 19 GLY HA3 . 30710 1 92 . 1 . 1 20 20 TRP H H 1 8.365 0.003 . 1 . . . . A 20 TRP H . 30710 1 93 . 1 . 1 20 20 TRP HA H 1 4.483 0.002 . 1 . . . . A 20 TRP HA . 30710 1 94 . 1 . 1 20 20 TRP HB2 H 1 3.329 0.005 . 2 . . . . A 20 TRP HB2 . 30710 1 95 . 1 . 1 20 20 TRP HB3 H 1 3.400 0.003 . 2 . . . . A 20 TRP HB3 . 30710 1 96 . 1 . 1 20 20 TRP HD1 H 1 7.135 0.001 . 1 . . . . A 20 TRP HD1 . 30710 1 97 . 1 . 1 20 20 TRP HE1 H 1 10.351 0.000 . 1 . . . . A 20 TRP HE1 . 30710 1 98 . 1 . 1 20 20 TRP HE3 H 1 7.543 0.002 . 1 . . . . A 20 TRP HE3 . 30710 1 99 . 1 . 1 20 20 TRP HZ2 H 1 8.049 1.328 . 1 . . . . A 20 TRP HZ2 . 30710 1 100 . 1 . 1 20 20 TRP HZ3 H 1 6.977 0.016 . 1 . . . . A 20 TRP HZ3 . 30710 1 101 . 1 . 1 20 20 TRP HH2 H 1 7.086 0.079 . 1 . . . . A 20 TRP HH2 . 30710 1 102 . 1 . 1 21 21 VAL H H 1 8.173 0.002 . 1 . . . . A 21 VAL H . 30710 1 103 . 1 . 1 21 21 VAL HA H 1 3.771 0.001 . 1 . . . . A 21 VAL HA . 30710 1 104 . 1 . 1 21 21 VAL HB H 1 2.178 0.001 . 1 . . . . A 21 VAL HB . 30710 1 105 . 1 . 1 21 21 VAL HG11 H 1 1.122 0.006 . 2 . . . . A 21 VAL HG11 . 30710 1 106 . 1 . 1 21 21 VAL HG12 H 1 1.122 0.006 . 2 . . . . A 21 VAL HG12 . 30710 1 107 . 1 . 1 21 21 VAL HG13 H 1 1.122 0.006 . 2 . . . . A 21 VAL HG13 . 30710 1 108 . 1 . 1 21 21 VAL HG21 H 1 0.979 0.002 . 2 . . . . A 21 VAL HG21 . 30710 1 109 . 1 . 1 21 21 VAL HG22 H 1 0.979 0.002 . 2 . . . . A 21 VAL HG22 . 30710 1 110 . 1 . 1 21 21 VAL HG23 H 1 0.979 0.002 . 2 . . . . A 21 VAL HG23 . 30710 1 111 . 1 . 1 22 22 GLY HA2 H 1 3.769 0.000 . 2 . . . . A 22 GLY HA2 . 30710 1 112 . 1 . 1 22 22 GLY HA3 H 1 3.870 0.000 . 2 . . . . A 22 GLY HA3 . 30710 1 113 . 1 . 1 23 23 GLY H H 1 8.419 0.002 . 1 . . . . A 23 GLY H . 30710 1 114 . 1 . 1 23 23 GLY HA2 H 1 3.840 0.000 . 2 . . . . A 23 GLY HA2 . 30710 1 115 . 1 . 1 23 23 GLY HA3 H 1 3.901 0.000 . 2 . . . . A 23 GLY HA3 . 30710 1 116 . 1 . 1 24 24 GLY H H 1 8.287 0.000 . 1 . . . . A 24 GLY H . 30710 1 117 . 1 . 1 24 24 GLY HA2 H 1 3.874 0.000 . 2 . . . . A 24 GLY HA2 . 30710 1 118 . 1 . 1 24 24 GLY HA3 H 1 3.874 0.000 . 2 . . . . A 24 GLY HA3 . 30710 1 119 . 1 . 1 25 25 ILE H H 1 8.273 0.001 . 1 . . . . A 25 ILE H . 30710 1 120 . 1 . 1 25 25 ILE HA H 1 3.833 0.001 . 1 . . . . A 25 ILE HA . 30710 1 121 . 1 . 1 25 25 ILE HB H 1 1.956 0.004 . 1 . . . . A 25 ILE HB . 30710 1 122 . 1 . 1 25 25 ILE HG12 H 1 1.123 0.000 . 2 . . . . A 25 ILE HG12 . 30710 1 123 . 1 . 1 25 25 ILE HG13 H 1 1.726 0.001 . 2 . . . . A 25 ILE HG13 . 30710 1 124 . 1 . 1 25 25 ILE HG21 H 1 0.851 0.000 . 1 . . . . A 25 ILE HG21 . 30710 1 125 . 1 . 1 25 25 ILE HG22 H 1 0.851 0.000 . 1 . . . . A 25 ILE HG22 . 30710 1 126 . 1 . 1 25 25 ILE HG23 H 1 0.851 0.000 . 1 . . . . A 25 ILE HG23 . 30710 1 127 . 1 . 1 25 25 ILE HD11 H 1 0.854 0.000 . 1 . . . . A 25 ILE HD11 . 30710 1 128 . 1 . 1 25 25 ILE HD12 H 1 0.854 0.000 . 1 . . . . A 25 ILE HD12 . 30710 1 129 . 1 . 1 25 25 ILE HD13 H 1 0.854 0.000 . 1 . . . . A 25 ILE HD13 . 30710 1 130 . 1 . 1 26 26 PHE H H 1 8.304 0.002 . 1 . . . . A 26 PHE H . 30710 1 131 . 1 . 1 26 26 PHE HA H 1 4.223 0.004 . 1 . . . . A 26 PHE HA . 30710 1 132 . 1 . 1 26 26 PHE HD1 H 1 7.202 0.029 . 3 . . . . A 26 PHE HD1 . 30710 1 133 . 1 . 1 26 26 PHE HD2 H 1 7.202 0.029 . 3 . . . . A 26 PHE HD2 . 30710 1 134 . 1 . 1 26 26 PHE HE1 H 1 7.223 0.002 . 3 . . . . A 26 PHE HE1 . 30710 1 135 . 1 . 1 26 26 PHE HE2 H 1 7.223 0.002 . 3 . . . . A 26 PHE HE2 . 30710 1 136 . 1 . 1 27 27 THR H H 1 8.183 0.001 . 1 . . . . A 27 THR H . 30710 1 137 . 1 . 1 27 27 THR HA H 1 3.728 0.001 . 1 . . . . A 27 THR HA . 30710 1 138 . 1 . 1 27 27 THR HG21 H 1 1.189 0.001 . 1 . . . . A 27 THR HG21 . 30710 1 139 . 1 . 1 27 27 THR HG22 H 1 1.189 0.001 . 1 . . . . A 27 THR HG22 . 30710 1 140 . 1 . 1 27 27 THR HG23 H 1 1.189 0.001 . 1 . . . . A 27 THR HG23 . 30710 1 141 . 1 . 1 28 28 GLY H H 1 8.180 0.001 . 1 . . . . A 28 GLY H . 30710 1 142 . 1 . 1 28 28 GLY HA2 H 1 3.839 0.000 . 2 . . . . A 28 GLY HA2 . 30710 1 143 . 1 . 1 28 28 GLY HA3 H 1 3.839 0.000 . 2 . . . . A 28 GLY HA3 . 30710 1 144 . 1 . 1 29 29 VAL H H 1 8.309 0.001 . 1 . . . . A 29 VAL H . 30710 1 145 . 1 . 1 29 29 VAL HA H 1 3.616 0.002 . 1 . . . . A 29 VAL HA . 30710 1 146 . 1 . 1 29 29 VAL HB H 1 2.301 0.006 . 1 . . . . A 29 VAL HB . 30710 1 147 . 1 . 1 29 29 VAL HG11 H 1 1.092 0.007 . 2 . . . . A 29 VAL HG11 . 30710 1 148 . 1 . 1 29 29 VAL HG12 H 1 1.092 0.007 . 2 . . . . A 29 VAL HG12 . 30710 1 149 . 1 . 1 29 29 VAL HG13 H 1 1.092 0.007 . 2 . . . . A 29 VAL HG13 . 30710 1 150 . 1 . 1 29 29 VAL HG21 H 1 0.912 0.001 . 2 . . . . A 29 VAL HG21 . 30710 1 151 . 1 . 1 29 29 VAL HG22 H 1 0.912 0.001 . 2 . . . . A 29 VAL HG22 . 30710 1 152 . 1 . 1 29 29 VAL HG23 H 1 0.912 0.001 . 2 . . . . A 29 VAL HG23 . 30710 1 153 . 1 . 1 30 30 DBU H H 1 9.345 0.001 . 1 . . . . A 30 DBU H . 30710 1 154 . 1 . 1 30 30 DBU HB H 1 6.135 0.000 . 1 . . . . A 30 DBU HB . 30710 1 155 . 1 . 1 30 30 DBU HG1 H 1 1.363 0.002 . 1 . . . . A 30 DBU HG1 . 30710 1 156 . 1 . 1 30 30 DBU HG2 H 1 1.363 0.002 . 1 . . . . A 30 DBU HG2 . 30710 1 157 . 1 . 1 30 30 DBU HG3 H 1 1.363 0.002 . 1 . . . . A 30 DBU HG3 . 30710 1 158 . 1 . 1 31 31 VAL H H 1 8.138 0.001 . 1 . . . . A 31 VAL H . 30710 1 159 . 1 . 1 31 31 VAL HA H 1 3.776 0.002 . 1 . . . . A 31 VAL HA . 30710 1 160 . 1 . 1 31 31 VAL HB H 1 2.319 0.000 . 1 . . . . A 31 VAL HB . 30710 1 161 . 1 . 1 31 31 VAL HG11 H 1 1.103 0.002 . 2 . . . . A 31 VAL HG11 . 30710 1 162 . 1 . 1 31 31 VAL HG12 H 1 1.103 0.002 . 2 . . . . A 31 VAL HG12 . 30710 1 163 . 1 . 1 31 31 VAL HG13 H 1 1.103 0.002 . 2 . . . . A 31 VAL HG13 . 30710 1 164 . 1 . 1 31 31 VAL HG21 H 1 0.953 0.001 . 2 . . . . A 31 VAL HG21 . 30710 1 165 . 1 . 1 31 31 VAL HG22 H 1 0.953 0.001 . 2 . . . . A 31 VAL HG22 . 30710 1 166 . 1 . 1 31 31 VAL HG23 H 1 0.953 0.001 . 2 . . . . A 31 VAL HG23 . 30710 1 167 . 1 . 1 32 32 VAL H H 1 7.664 0.002 . 1 . . . . A 32 VAL H . 30710 1 168 . 1 . 1 32 32 VAL HA H 1 3.609 0.003 . 1 . . . . A 32 VAL HA . 30710 1 169 . 1 . 1 32 32 VAL HB H 1 2.305 0.001 . 1 . . . . A 32 VAL HB . 30710 1 170 . 1 . 1 32 32 VAL HG11 H 1 1.100 0.006 . 2 . . . . A 32 VAL HG11 . 30710 1 171 . 1 . 1 32 32 VAL HG12 H 1 1.100 0.006 . 2 . . . . A 32 VAL HG12 . 30710 1 172 . 1 . 1 32 32 VAL HG13 H 1 1.100 0.006 . 2 . . . . A 32 VAL HG13 . 30710 1 173 . 1 . 1 32 32 VAL HG21 H 1 0.959 0.002 . 2 . . . . A 32 VAL HG21 . 30710 1 174 . 1 . 1 32 32 VAL HG22 H 1 0.959 0.002 . 2 . . . . A 32 VAL HG22 . 30710 1 175 . 1 . 1 32 32 VAL HG23 H 1 0.959 0.002 . 2 . . . . A 32 VAL HG23 . 30710 1 176 . 1 . 1 33 33 VAL H H 1 8.436 0.001 . 1 . . . . A 33 VAL H . 30710 1 177 . 1 . 1 33 33 VAL HA H 1 3.497 0.001 . 1 . . . . A 33 VAL HA . 30710 1 178 . 1 . 1 33 33 VAL HB H 1 2.067 0.001 . 1 . . . . A 33 VAL HB . 30710 1 179 . 1 . 1 33 33 VAL HG11 H 1 0.935 0.004 . 2 . . . . A 33 VAL HG11 . 30710 1 180 . 1 . 1 33 33 VAL HG12 H 1 0.935 0.004 . 2 . . . . A 33 VAL HG12 . 30710 1 181 . 1 . 1 33 33 VAL HG13 H 1 0.935 0.004 . 2 . . . . A 33 VAL HG13 . 30710 1 182 . 1 . 1 33 33 VAL HG21 H 1 0.908 0.006 . 2 . . . . A 33 VAL HG21 . 30710 1 183 . 1 . 1 33 33 VAL HG22 H 1 0.908 0.006 . 2 . . . . A 33 VAL HG22 . 30710 1 184 . 1 . 1 33 33 VAL HG23 H 1 0.908 0.006 . 2 . . . . A 33 VAL HG23 . 30710 1 185 . 1 . 1 34 34 DAL H H 1 8.720 0.002 . 1 . . . . A 34 DAL H . 30710 1 186 . 1 . 1 34 34 DAL HA H 1 3.997 0.000 . 1 . . . . A 34 DAL HA . 30710 1 187 . 1 . 1 34 34 DAL HB1 H 1 2.600 0.003 . 2 . . . . A 34 DAL HB1 . 30710 1 188 . 1 . 1 34 34 DAL HB2 H 1 2.600 0.003 . 2 . . . . A 34 DAL HB2 . 30710 1 189 . 1 . 1 35 35 LEU H H 1 8.644 0.002 . 1 . . . . A 35 LEU H . 30710 1 190 . 1 . 1 35 35 LEU HA H 1 4.069 0.003 . 1 . . . . A 35 LEU HA . 30710 1 191 . 1 . 1 35 35 LEU HB2 H 1 1.476 0.004 . 2 . . . . A 35 LEU HB2 . 30710 1 192 . 1 . 1 35 35 LEU HB3 H 1 2.021 0.009 . 2 . . . . A 35 LEU HB3 . 30710 1 193 . 1 . 1 35 35 LEU HG H 1 1.989 0.010 . 1 . . . . A 35 LEU HG . 30710 1 194 . 1 . 1 35 35 LEU HD11 H 1 0.915 0.001 . 1 . . . . A 35 LEU HD11 . 30710 1 195 . 1 . 1 35 35 LEU HD12 H 1 0.915 0.001 . 1 . . . . A 35 LEU HD12 . 30710 1 196 . 1 . 1 35 35 LEU HD13 H 1 0.915 0.001 . 1 . . . . A 35 LEU HD13 . 30710 1 197 . 1 . 1 35 35 LEU HD21 H 1 0.893 0.001 . 1 . . . . A 35 LEU HD21 . 30710 1 198 . 1 . 1 35 35 LEU HD22 H 1 0.893 0.001 . 1 . . . . A 35 LEU HD22 . 30710 1 199 . 1 . 1 35 35 LEU HD23 H 1 0.893 0.001 . 1 . . . . A 35 LEU HD23 . 30710 1 200 . 1 . 1 36 36 LYS H H 1 7.566 0.004 . 1 . . . . A 36 LYS H . 30710 1 201 . 1 . 1 36 36 LYS HA H 1 4.294 0.004 . 1 . . . . A 36 LYS HA . 30710 1 202 . 1 . 1 36 36 LYS HB2 H 1 1.673 0.001 . 2 . . . . A 36 LYS HB2 . 30710 1 203 . 1 . 1 36 36 LYS HB3 H 1 1.673 0.001 . 2 . . . . A 36 LYS HB3 . 30710 1 204 . 1 . 1 36 36 LYS HG2 H 1 1.393 0.005 . 2 . . . . A 36 LYS HG2 . 30710 1 205 . 1 . 1 36 36 LYS HG3 H 1 1.393 0.005 . 2 . . . . A 36 LYS HG3 . 30710 1 206 . 1 . 1 36 36 LYS HD2 H 1 1.557 0.003 . 2 . . . . A 36 LYS HD2 . 30710 1 207 . 1 . 1 36 36 LYS HD3 H 1 1.557 0.003 . 2 . . . . A 36 LYS HD3 . 30710 1 208 . 1 . 1 36 36 LYS HE2 H 1 2.809 0.000 . 2 . . . . A 36 LYS HE2 . 30710 1 209 . 1 . 1 36 36 LYS HE3 H 1 2.854 0.001 . 2 . . . . A 36 LYS HE3 . 30710 1 210 . 1 . 1 37 37 HIS H H 1 8.362 0.004 . 1 . . . . A 37 HIS H . 30710 1 211 . 1 . 1 37 37 HIS HA H 1 4.999 0.001 . 1 . . . . A 37 HIS HA . 30710 1 212 . 1 . 1 37 37 HIS HB2 H 1 2.905 0.002 . 2 . . . . A 37 HIS HB2 . 30710 1 213 . 1 . 1 37 37 HIS HB3 H 1 3.410 0.005 . 2 . . . . A 37 HIS HB3 . 30710 1 214 . 1 . 1 37 37 HIS HD2 H 1 7.289 0.000 . 1 . . . . A 37 HIS HD2 . 30710 1 215 . 1 . 1 38 38 CYS H H 1 9.482 0.001 . 1 . . . . A 38 CYS H . 30710 1 216 . 1 . 1 38 38 CYS HA H 1 4.621 0.001 . 1 . . . . A 38 CYS HA . 30710 1 217 . 1 . 1 38 38 CYS HB2 H 1 2.745 0.004 . 2 . . . . A 38 CYS HB2 . 30710 1 218 . 1 . 1 38 38 CYS HB3 H 1 3.643 0.002 . 2 . . . . A 38 CYS HB3 . 30710 1 stop_ save_