data_16028 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16028 _Entry.Title ; NMR structure of delta-toxin from Staphylococcus aureus in CD3OH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-11-11 _Entry.Accession_date 2008-11-11 _Entry.Last_release_date 2012-07-19 _Entry.Original_release_date 2012-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 Nuno Loureiro-Ferreira . . . 16028 2 'J. Rui' Rodrigues . . . 16028 3 Rui Brito . 'M. M.' . 16028 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16028 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Cytolytic . 16028 Peptide . 16028 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16028 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 206 16028 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 . . 2012-07-19 2008-11-11 original author . 16028 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1DHL 'delta-hemolysin (theoretical model)' 16028 PDB 1DTC 'synthethic acetyl-delta-toxin peptide dissolved in CD3OH/H2O (2:1)' 16028 PDB 2DHL 'delta-hemolysin (theoretical model)' 16028 PDB 2DTB 'synthethic delta-toxin peptide dissolved in CD3OH/H2O (2:1)' 16028 PDB 2KAM 'BMRB Entry Tracking System' 16028 PDB 3DHL 'delta-hemolysin (theoretical model)' 16028 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16028 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Protein conformational plasticity and aggregation : transthyretin and delta-toxin as two case studies' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 http://hdl.handle.net/10316/14579 _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details http://hdl.handle.net/10316/14579 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 Nuno Loureiro-Ferreira . . . 16028 1 2 'J. Rui' Rodrigues . . . 16028 1 3 Thomas Birkbeck . H. . 16028 1 4 Rui Brito . 'M. M.' . 16028 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16028 _Assembly.ID 1 _Assembly.Name CD3OH _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 delta-toxin 1 $delta-toxin A . yes native no no . . . 16028 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_delta-toxin _Entity.Sf_category entity _Entity.Sf_framecode delta-toxin _Entity.Entry_ID 16028 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name delta-toxin _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 ; XAQDIISTIGDLVKWIIDTV NKFTKK ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3010.574 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1DTC . "Delta-Toxin And Analogues As Peptide Models For Protein Ion Channels" . . . . . 96.15 26 100.00 100.00 1.11e-06 . . . . 16028 1 2 no PDB 2DTB . "Delta-Toxin And Analogues As Peptide Models For Protein Ion Channels" . . . . . 96.15 26 100.00 100.00 1.11e-06 . . . . 16028 1 3 no PDB 2KAM . "Nmr Structure Of Delta-Toxin From Staphylococcus Aureus In Cd3oh" . . . . . 96.15 26 100.00 100.00 1.37e-06 . . . . 16028 1 4 no DBJ BAB18545 . "delta hemolysin [Staphylococcus aureus]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 5 no DBJ BAB18549 . "delta hemolysin [Staphylococcus aureus]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 6 no DBJ BAB43122 . "delta-hemolysin [Staphylococcus aureus subsp. aureus N315]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 7 no DBJ BAB58197 . "delta-hemolysin [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 8 no DBJ BAF78903 . "delta-hemolysin [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 9 no EMBL CAA36780 . "Hld protein [Staphylococcus aureus]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 10 no EMBL CAG41103 . "delta-hemolysin precursor [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 96.15 45 100.00 100.00 5.51e-07 . . . . 16028 1 11 no EMBL CAQ50460 . "conserved domain protein [Staphylococcus aureus subsp. aureus ST398]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 12 no EMBL CBI49891 . "delta-hemolysin precursor [Staphylococcus aureus subsp. aureus TW20]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 13 no EMBL CBX35229 . "delta lysin family protein [Staphylococcus aureus subsp. aureus ECT-R 2]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 14 no GB AAF43204 . "delta-haemolysin precurser [Staphylococcus aureus subsp. aureus RN4220]" . . . . . 96.15 45 100.00 100.00 5.51e-07 . . . . 16028 1 15 no GB AAW36987 . "delta-hemolysin [Staphylococcus aureus subsp. aureus COL]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 16 no GB ABB17353 . "Hld [Staphylococcus aureus]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 17 no GB ABB17361 . "Hld [Staphylococcus aureus]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 18 no GB ABB17367 . "Hld [Staphylococcus aureus]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 19 no REF WP_000046022 . "delta-hemolysin [Staphylococcus aureus]" . . . . . 96.15 26 100.00 100.00 1.11e-06 . . . . 16028 1 20 no REF WP_001277673 . "delta-hemolysin [Staphylococcus aureus]" . . . . . 84.62 42 100.00 100.00 5.50e-05 . . . . 16028 1 21 no REF WP_001549197 . "MULTISPECIES: delta-hemolysin [Bacteria]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 22 no REF WP_049313024 . "delta-hemolysin [Staphylococcus aureus]" . . . . . 92.31 48 100.00 100.00 2.49e-06 . . . . 16028 1 23 no REF YP_500742 . "delta-hemolysin [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 96.15 44 100.00 100.00 6.05e-07 . . . . 16028 1 24 no SP P0A0M1 . "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" . . . . . 96.15 26 100.00 100.00 1.11e-06 . . . . 16028 1 25 no SP P0A0M2 . "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" . . . . . 96.15 26 100.00 100.00 1.11e-06 . . . . 16028 1 26 no SP P0C1V1 . "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" . . . . . 96.15 26 100.00 100.00 1.11e-06 . . . . 16028 1 27 no SP Q2FWM8 . "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" . . . . . 96.15 26 100.00 100.00 1.11e-06 . . . . 16028 1 28 no SP Q5HEG6 . "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" . . . . . 96.15 26 100.00 100.00 1.11e-06 . . . . 16028 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cytolytic peptide' 16028 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 . FME . 16028 1 2 . ALA . 16028 1 3 . GLN . 16028 1 4 . ASP . 16028 1 5 . ILE . 16028 1 6 . ILE . 16028 1 7 . SER . 16028 1 8 . THR . 16028 1 9 . ILE . 16028 1 10 . GLY . 16028 1 11 . ASP . 16028 1 12 . LEU . 16028 1 13 . VAL . 16028 1 14 . LYS . 16028 1 15 . TRP . 16028 1 16 . ILE . 16028 1 17 . ILE . 16028 1 18 . ASP . 16028 1 19 . THR . 16028 1 20 . VAL . 16028 1 21 . ASN . 16028 1 22 . LYS . 16028 1 23 . PHE . 16028 1 24 . THR . 16028 1 25 . LYS . 16028 1 26 . LYS . 16028 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 . FME 1 1 16028 1 . ALA 2 2 16028 1 . GLN 3 3 16028 1 . ASP 4 4 16028 1 . ILE 5 5 16028 1 . ILE 6 6 16028 1 . SER 7 7 16028 1 . THR 8 8 16028 1 . ILE 9 9 16028 1 . GLY 10 10 16028 1 . ASP 11 11 16028 1 . LEU 12 12 16028 1 . VAL 13 13 16028 1 . LYS 14 14 16028 1 . TRP 15 15 16028 1 . ILE 16 16 16028 1 . ILE 17 17 16028 1 . ASP 18 18 16028 1 . THR 19 19 16028 1 . VAL 20 20 16028 1 . ASN 21 21 16028 1 . LYS 22 22 16028 1 . PHE 23 23 16028 1 . THR 24 24 16028 1 . LYS 25 25 16028 1 . LYS 26 26 16028 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 16028 _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 $delta-toxin . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus 'NCTC 10345' . . . . . . . . . . . . . . . . . . . . 16028 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 16028 _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 $delta-toxin . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16028 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FME _Chem_comp.Entry_ID 16028 _Chem_comp.ID FME _Chem_comp.Provenance . _Chem_comp.Name N-FORMYLMETHIONINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code FME _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 . _Chem_comp.Three_letter_code . _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 FME _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 'C6 H11 N O3 S' _Chem_comp.Formula_weight 177.221 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:57:56 2008 ; _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 CSCCC(C(=O)O)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 16028 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16028 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 16028 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 16028 FME InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 InChI InChI 1.01 16028 FME O=CNC(C(=O)O)CCSC SMILES ACDLabs 10.04 16028 FME 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-formamido-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16028 FME N-formyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 16028 FME 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 . . . . no no . . . . . . . . . . . . . . . 16028 FME CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME CE . CE . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME CG . CG . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME CN . CN . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HB3 . HB3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HCN . HCN . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HE1 . HE1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HE2 . HE2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HE3 . HE3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HG2 . HG2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HG3 . HG3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME O1 . O1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 16028 FME SD . SD . . S . N . 0 . . . . no no . . . . . . . . . . . . . . . 16028 FME 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 CN . . . . 16028 FME 2 . SING N CA . . . . 16028 FME 3 . SING N H . . . . 16028 FME 4 . DOUB CN O1 . . . . 16028 FME 5 . SING CN HCN . . . . 16028 FME 6 . SING CA CB . . . . 16028 FME 7 . SING CA C . . . . 16028 FME 8 . SING CA HA . . . . 16028 FME 9 . SING CB CG . . . . 16028 FME 10 . SING CB HB2 . . . . 16028 FME 11 . SING CB HB3 . . . . 16028 FME 12 . SING CG SD . . . . 16028 FME 13 . SING CG HG2 . . . . 16028 FME 14 . SING CG HG3 . . . . 16028 FME 15 . SING SD CE . . . . 16028 FME 16 . SING CE HE1 . . . . 16028 FME 17 . SING CE HE2 . . . . 16028 FME 18 . SING CE HE3 . . . . 16028 FME 19 . DOUB C O . . . . 16028 FME 20 . SING C OXT . . . . 16028 FME 21 . SING OXT HXT . . . . 16028 FME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cd3oh _Sample.Sf_category sample _Sample.Sf_framecode cd3oh _Sample.Entry_ID 16028 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'delta-toxin powder was dissolved in CD3OH 99 atom % in D' _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 delta-toxin 'natural abundance' . . 1 $delta-toxin . . 3 . . mM . . . . 16028 1 2 CD3OH 'natural abundance' . . . . . . 99 . . % . . . . 16028 1 stop_ save_ ####################### # Sample conditions # ####################### save_cd3oh_298 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cd3oh_298 _Sample_condition_list.Entry_ID 16028 _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 . pH 16028 1 pressure 1 . atm 16028 1 temperature 298 . K 16028 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16028 _Software.ID 1 _Software.Name FELIX _Software.Version 95.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16028 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16028 1 'data analysis' 16028 1 'peak picking' 16028 1 processing 16028 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16028 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16028 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16028 2 processing 16028 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16028 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.16.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16028 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16028 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 16028 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version 3.5.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 16028 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16028 4 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 16028 _Software.ID 5 _Software.Name InsightII _Software.Version 95.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16028 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'FME residue modelling' 16028 5 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 16028 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16028 _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 Varian INOVA . 500 . . . 16028 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 16028 _Experiment_list.ID 1 _Experiment_list.Details 'The structure of delta-toxin determined in CD3OH. A combination of NOE distance restraints and coupling constants were used.' 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 DQF-COSY' no . . . . . . . . . . 1 $cd3oh isotropic . . 1 $cd3oh_298 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16028 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $cd3oh isotropic . . 1 $cd3oh_298 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16028 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $cd3oh isotropic . . 1 $cd3oh_298 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16028 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 16028 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 methanol 'methyl protons' . . . . ppm 3.315 internal direct 1.0 . . . . . . . . . 16028 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 16028 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cd3oh_298 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 16028 1 3 '2D 1H-1H NOESY' . . . 16028 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Felix . . 16028 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 FME H H 1 8.599 0.020 . 1 . . . . 1 FME H . 16028 1 2 . 1 1 1 1 FME HA H 1 4.431 0.020 . 1 . . . . 1 FME HA . 16028 1 3 . 1 1 1 1 FME HB2 H 1 2.096 0.020 . 2 . . . . 1 FME HB2 . 16028 1 4 . 1 1 1 1 FME HB3 H 1 2.096 0.020 . 2 . . . . 1 FME HB3 . 16028 1 5 . 1 1 1 1 FME HCN H 1 8.182 0.020 . 1 . . . . 1 FME HCN . 16028 1 6 . 1 1 1 1 FME HG2 H 1 2.636 0.020 . 2 . . . . 1 FME HG2 . 16028 1 7 . 1 1 1 1 FME HG3 H 1 2.581 0.020 . 2 . . . . 1 FME HG3 . 16028 1 8 . 1 1 2 2 ALA H H 1 8.718 0.020 . 1 . . . . 2 ALA H . 16028 1 9 . 1 1 2 2 ALA HA H 1 4.102 0.020 . 1 . . . . 2 ALA HA . 16028 1 10 . 1 1 2 2 ALA HB1 H 1 1.460 0.020 . 1 . . . . 2 ALA HB . 16028 1 11 . 1 1 2 2 ALA HB2 H 1 1.460 0.020 . 1 . . . . 2 ALA HB . 16028 1 12 . 1 1 2 2 ALA HB3 H 1 1.460 0.020 . 1 . . . . 2 ALA HB . 16028 1 13 . 1 1 3 3 GLN H H 1 8.479 0.020 . 1 . . . . 3 GLN H . 16028 1 14 . 1 1 3 3 GLN HA H 1 4.027 0.020 . 1 . . . . 3 GLN HA . 16028 1 15 . 1 1 3 3 GLN HB2 H 1 2.085 0.020 . 2 . . . . 3 GLN HB2 . 16028 1 16 . 1 1 3 3 GLN HB3 H 1 2.171 0.020 . 2 . . . . 3 GLN HB3 . 16028 1 17 . 1 1 3 3 GLN HG2 H 1 2.369 0.020 . 2 . . . . 3 GLN HG2 . 16028 1 18 . 1 1 3 3 GLN HG3 H 1 2.451 0.020 . 2 . . . . 3 GLN HG3 . 16028 1 19 . 1 1 4 4 ASP H H 1 8.203 0.020 . 1 . . . . 4 ASP H . 16028 1 20 . 1 1 4 4 ASP HA H 1 4.510 0.020 . 1 . . . . 4 ASP HA . 16028 1 21 . 1 1 4 4 ASP HB2 H 1 2.919 0.020 . 2 . . . . 4 ASP HB2 . 16028 1 22 . 1 1 4 4 ASP HB3 H 1 3.084 0.020 . 2 . . . . 4 ASP HB3 . 16028 1 23 . 1 1 5 5 ILE H H 1 8.199 0.020 . 1 . . . . 5 ILE H . 16028 1 24 . 1 1 5 5 ILE HA H 1 3.805 0.020 . 1 . . . . 5 ILE HA . 16028 1 25 . 1 1 5 5 ILE HB H 1 2.051 0.020 . 1 . . . . 5 ILE HB . 16028 1 26 . 1 1 5 5 ILE HD11 H 1 0.911 0.020 . 1 . . . . 5 ILE HD1 . 16028 1 27 . 1 1 5 5 ILE HD12 H 1 0.911 0.020 . 1 . . . . 5 ILE HD1 . 16028 1 28 . 1 1 5 5 ILE HD13 H 1 0.911 0.020 . 1 . . . . 5 ILE HD1 . 16028 1 29 . 1 1 5 5 ILE HG12 H 1 1.203 0.020 . 2 . . . . 5 ILE HG12 . 16028 1 30 . 1 1 5 5 ILE HG13 H 1 1.808 0.020 . 2 . . . . 5 ILE HG13 . 16028 1 31 . 1 1 5 5 ILE HG21 H 1 0.964 0.020 . 1 . . . . 5 ILE HG2 . 16028 1 32 . 1 1 5 5 ILE HG22 H 1 0.964 0.020 . 1 . . . . 5 ILE HG2 . 16028 1 33 . 1 1 5 5 ILE HG23 H 1 0.964 0.020 . 1 . . . . 5 ILE HG2 . 16028 1 34 . 1 1 6 6 ILE H H 1 8.155 0.020 . 1 . . . . 6 ILE H . 16028 1 35 . 1 1 6 6 ILE HA H 1 3.713 0.020 . 1 . . . . 6 ILE HA . 16028 1 36 . 1 1 6 6 ILE HB H 1 1.981 0.020 . 1 . . . . 6 ILE HB . 16028 1 37 . 1 1 6 6 ILE HD11 H 1 0.879 0.020 . 1 . . . . 6 ILE HD1 . 16028 1 38 . 1 1 6 6 ILE HD12 H 1 0.879 0.020 . 1 . . . . 6 ILE HD1 . 16028 1 39 . 1 1 6 6 ILE HD13 H 1 0.879 0.020 . 1 . . . . 6 ILE HD1 . 16028 1 40 . 1 1 6 6 ILE HG12 H 1 1.251 0.020 . 2 . . . . 6 ILE HG12 . 16028 1 41 . 1 1 6 6 ILE HG13 H 1 1.754 0.020 . 2 . . . . 6 ILE HG13 . 16028 1 42 . 1 1 6 6 ILE HG21 H 1 0.963 0.020 . 1 . . . . 6 ILE HG2 . 16028 1 43 . 1 1 6 6 ILE HG22 H 1 0.963 0.020 . 1 . . . . 6 ILE HG2 . 16028 1 44 . 1 1 6 6 ILE HG23 H 1 0.963 0.020 . 1 . . . . 6 ILE HG2 . 16028 1 45 . 1 1 7 7 SER H H 1 8.340 0.020 . 1 . . . . 7 SER H . 16028 1 46 . 1 1 7 7 SER HA H 1 4.193 0.020 . 1 . . . . 7 SER HA . 16028 1 47 . 1 1 7 7 SER HB2 H 1 3.914 0.020 . 2 . . . . 7 SER HB2 . 16028 1 48 . 1 1 7 7 SER HB3 H 1 4.058 0.020 . 2 . . . . 7 SER HB3 . 16028 1 49 . 1 1 8 8 THR H H 1 7.984 0.020 . 1 . . . . 8 THR H . 16028 1 50 . 1 1 8 8 THR HA H 1 3.976 0.020 . 1 . . . . 8 THR HA . 16028 1 51 . 1 1 8 8 THR HB H 1 4.376 0.020 . 1 . . . . 8 THR HB . 16028 1 52 . 1 1 8 8 THR HG21 H 1 1.244 0.020 . 1 . . . . 8 THR HG2 . 16028 1 53 . 1 1 8 8 THR HG22 H 1 1.244 0.020 . 1 . . . . 8 THR HG2 . 16028 1 54 . 1 1 8 8 THR HG23 H 1 1.244 0.020 . 1 . . . . 8 THR HG2 . 16028 1 55 . 1 1 9 9 ILE H H 1 8.308 0.020 . 1 . . . . 9 ILE H . 16028 1 56 . 1 1 9 9 ILE HA H 1 3.751 0.020 . 1 . . . . 9 ILE HA . 16028 1 57 . 1 1 9 9 ILE HB H 1 2.037 0.020 . 1 . . . . 9 ILE HB . 16028 1 58 . 1 1 9 9 ILE HD11 H 1 0.865 0.020 . 1 . . . . 9 ILE HD1 . 16028 1 59 . 1 1 9 9 ILE HD12 H 1 0.865 0.020 . 1 . . . . 9 ILE HD1 . 16028 1 60 . 1 1 9 9 ILE HD13 H 1 0.865 0.020 . 1 . . . . 9 ILE HD1 . 16028 1 61 . 1 1 9 9 ILE HG12 H 1 1.210 0.020 . 2 . . . . 9 ILE HG12 . 16028 1 62 . 1 1 9 9 ILE HG13 H 1 1.851 0.020 . 2 . . . . 9 ILE HG13 . 16028 1 63 . 1 1 9 9 ILE HG21 H 1 0.967 0.020 . 1 . . . . 9 ILE HG2 . 16028 1 64 . 1 1 9 9 ILE HG22 H 1 0.967 0.020 . 1 . . . . 9 ILE HG2 . 16028 1 65 . 1 1 9 9 ILE HG23 H 1 0.967 0.020 . 1 . . . . 9 ILE HG2 . 16028 1 66 . 1 1 10 10 GLY H H 1 8.634 0.020 . 1 . . . . 10 GLY H . 16028 1 67 . 1 1 10 10 GLY HA2 H 1 3.754 0.020 . 2 . . . . 10 GLY HA2 . 16028 1 68 . 1 1 10 10 GLY HA3 H 1 3.888 0.020 . 2 . . . . 10 GLY HA3 . 16028 1 69 . 1 1 11 11 ASP H H 1 8.393 0.020 . 1 . . . . 11 ASP H . 16028 1 70 . 1 1 11 11 ASP HA H 1 4.444 0.020 . 1 . . . . 11 ASP HA . 16028 1 71 . 1 1 11 11 ASP HB2 H 1 2.759 0.020 . 2 . . . . 11 ASP HB2 . 16028 1 72 . 1 1 11 11 ASP HB3 H 1 3.204 0.020 . 2 . . . . 11 ASP HB3 . 16028 1 73 . 1 1 12 12 LEU H H 1 8.189 0.020 . 1 . . . . 12 LEU H . 16028 1 74 . 1 1 12 12 LEU HA H 1 4.264 0.020 . 1 . . . . 12 LEU HA . 16028 1 75 . 1 1 12 12 LEU HB2 H 1 1.907 0.020 . 2 . . . . 12 LEU HB2 . 16028 1 76 . 1 1 12 12 LEU HB3 H 1 1.956 0.020 . 2 . . . . 12 LEU HB3 . 16028 1 77 . 1 1 13 13 VAL H H 1 8.579 0.020 . 1 . . . . 13 VAL H . 16028 1 78 . 1 1 13 13 VAL HA H 1 3.632 0.020 . 1 . . . . 13 VAL HA . 16028 1 79 . 1 1 13 13 VAL HB H 1 2.319 0.020 . 1 . . . . 13 VAL HB . 16028 1 80 . 1 1 13 13 VAL HG11 H 1 1.004 0.020 . 1 . . . . 13 VAL HG1 . 16028 1 81 . 1 1 13 13 VAL HG12 H 1 1.004 0.020 . 1 . . . . 13 VAL HG1 . 16028 1 82 . 1 1 13 13 VAL HG13 H 1 1.004 0.020 . 1 . . . . 13 VAL HG1 . 16028 1 83 . 1 1 13 13 VAL HG21 H 1 1.143 0.020 . 1 . . . . 13 VAL HG2 . 16028 1 84 . 1 1 13 13 VAL HG22 H 1 1.143 0.020 . 1 . . . . 13 VAL HG2 . 16028 1 85 . 1 1 13 13 VAL HG23 H 1 1.143 0.020 . 1 . . . . 13 VAL HG2 . 16028 1 86 . 1 1 14 14 LYS H H 1 8.223 0.020 . 1 . . . . 14 LYS H . 16028 1 87 . 1 1 14 14 LYS HA H 1 3.913 0.020 . 1 . . . . 14 LYS HA . 16028 1 88 . 1 1 14 14 LYS HB2 H 1 2.001 0.020 . 2 . . . . 14 LYS HB2 . 16028 1 89 . 1 1 14 14 LYS HB3 H 1 2.024 0.020 . 2 . . . . 14 LYS HB3 . 16028 1 90 . 1 1 14 14 LYS HD2 H 1 1.720 0.020 . 2 . . . . 14 LYS HD2 . 16028 1 91 . 1 1 14 14 LYS HD3 H 1 1.720 0.020 . 2 . . . . 14 LYS HD3 . 16028 1 92 . 1 1 14 14 LYS HE2 H 1 2.960 0.020 . 2 . . . . 14 LYS HE2 . 16028 1 93 . 1 1 14 14 LYS HE3 H 1 2.960 0.020 . 1 . . . . 14 LYS HE3 . 16028 1 94 . 1 1 14 14 LYS HG2 H 1 1.466 0.020 . 2 . . . . 14 LYS HG2 . 16028 1 95 . 1 1 14 14 LYS HG3 H 1 1.466 0.020 . 2 . . . . 14 LYS HG3 . 16028 1 96 . 1 1 14 14 LYS HZ1 H 1 7.764 0.020 . 1 . . . . 14 LYS HZ . 16028 1 97 . 1 1 14 14 LYS HZ2 H 1 7.764 0.020 . 1 . . . . 14 LYS HZ . 16028 1 98 . 1 1 14 14 LYS HZ3 H 1 7.764 0.020 . 1 . . . . 14 LYS HZ . 16028 1 99 . 1 1 15 15 TRP H H 1 8.434 0.020 . 1 . . . . 15 TRP H . 16028 1 100 . 1 1 15 15 TRP HA H 1 4.335 0.020 . 1 . . . . 15 TRP HA . 16028 1 101 . 1 1 15 15 TRP HB2 H 1 3.441 0.020 . 2 . . . . 15 TRP HB2 . 16028 1 102 . 1 1 15 15 TRP HB3 H 1 3.633 0.020 . 2 . . . . 15 TRP HB3 . 16028 1 103 . 1 1 15 15 TRP HD1 H 1 7.106 0.020 . 1 . . . . 15 TRP HD1 . 16028 1 104 . 1 1 15 15 TRP HE1 H 1 10.233 0.020 . 1 . . . . 15 TRP HE1 . 16028 1 105 . 1 1 15 15 TRP HE3 H 1 7.547 0.020 . 1 . . . . 15 TRP HE3 . 16028 1 106 . 1 1 15 15 TRP HH2 H 1 7.099 0.020 . 1 . . . . 15 TRP HH2 . 16028 1 107 . 1 1 15 15 TRP HZ2 H 1 7.342 0.020 . 1 . . . . 15 TRP HZ2 . 16028 1 108 . 1 1 15 15 TRP HZ3 H 1 6.985 0.020 . 1 . . . . 15 TRP HZ3 . 16028 1 109 . 1 1 16 16 ILE H H 1 8.743 0.020 . 1 . . . . 16 ILE H . 16028 1 110 . 1 1 16 16 ILE HA H 1 3.542 0.020 . 1 . . . . 16 ILE HA . 16028 1 111 . 1 1 16 16 ILE HB H 1 2.181 0.020 . 1 . . . . 16 ILE HB . 16028 1 112 . 1 1 16 16 ILE HG12 H 1 1.220 0.020 . 2 . . . . 16 ILE HG12 . 16028 1 113 . 1 1 16 16 ILE HG13 H 1 1.220 0.020 . 2 . . . . 16 ILE HG13 . 16028 1 114 . 1 1 16 16 ILE HG21 H 1 0.948 0.020 . 1 . . . . 16 ILE HG2 . 16028 1 115 . 1 1 16 16 ILE HG22 H 1 0.948 0.020 . 1 . . . . 16 ILE HG2 . 16028 1 116 . 1 1 16 16 ILE HG23 H 1 0.948 0.020 . 1 . . . . 16 ILE HG2 . 16028 1 117 . 1 1 17 17 ILE H H 1 8.575 0.020 . 1 . . . . 17 ILE H . 16028 1 118 . 1 1 17 17 ILE HA H 1 3.590 0.020 . 1 . . . . 17 ILE HA . 16028 1 119 . 1 1 17 17 ILE HB H 1 1.982 0.020 . 1 . . . . 17 ILE HB . 16028 1 120 . 1 1 17 17 ILE HD11 H 1 0.851 0.020 . 1 . . . . 17 ILE HD1 . 16028 1 121 . 1 1 17 17 ILE HD12 H 1 0.851 0.020 . 1 . . . . 17 ILE HD1 . 16028 1 122 . 1 1 17 17 ILE HD13 H 1 0.851 0.020 . 1 . . . . 17 ILE HD1 . 16028 1 123 . 1 1 17 17 ILE HG12 H 1 1.196 0.020 . 2 . . . . 17 ILE HG12 . 16028 1 124 . 1 1 17 17 ILE HG13 H 1 1.856 0.020 . 2 . . . . 17 ILE HG13 . 16028 1 125 . 1 1 17 17 ILE HG21 H 1 0.950 0.020 . 1 . . . . 17 ILE HG2 . 16028 1 126 . 1 1 17 17 ILE HG22 H 1 0.950 0.020 . 1 . . . . 17 ILE HG2 . 16028 1 127 . 1 1 17 17 ILE HG23 H 1 0.950 0.020 . 1 . . . . 17 ILE HG2 . 16028 1 128 . 1 1 18 18 ASP H H 1 8.780 0.020 . 1 . . . . 18 ASP H . 16028 1 129 . 1 1 18 18 ASP HA H 1 4.394 0.020 . 1 . . . . 18 ASP HA . 16028 1 130 . 1 1 18 18 ASP HB2 H 1 2.709 0.020 . 2 . . . . 18 ASP HB2 . 16028 1 131 . 1 1 18 18 ASP HB3 H 1 3.037 0.020 . 2 . . . . 18 ASP HB3 . 16028 1 132 . 1 1 19 19 THR H H 1 8.103 0.020 . 1 . . . . 19 THR H . 16028 1 133 . 1 1 19 19 THR HA H 1 3.732 0.020 . 1 . . . . 19 THR HA . 16028 1 134 . 1 1 19 19 THR HB H 1 4.096 0.020 . 1 . . . . 19 THR HB . 16028 1 135 . 1 1 19 19 THR HG21 H 1 1.015 0.020 . 1 . . . . 19 THR HG2 . 16028 1 136 . 1 1 19 19 THR HG22 H 1 1.015 0.020 . 1 . . . . 19 THR HG2 . 16028 1 137 . 1 1 19 19 THR HG23 H 1 1.015 0.020 . 1 . . . . 19 THR HG2 . 16028 1 138 . 1 1 20 20 VAL H H 1 8.486 0.020 . 1 . . . . 20 VAL H . 16028 1 139 . 1 1 20 20 VAL HA H 1 3.696 0.020 . 1 . . . . 20 VAL HA . 16028 1 140 . 1 1 20 20 VAL HB H 1 2.210 0.020 . 1 . . . . 20 VAL HB . 16028 1 141 . 1 1 20 20 VAL HG11 H 1 0.977 0.020 . 1 . . . . 20 VAL HG1 . 16028 1 142 . 1 1 20 20 VAL HG12 H 1 0.977 0.020 . 1 . . . . 20 VAL HG1 . 16028 1 143 . 1 1 20 20 VAL HG13 H 1 0.977 0.020 . 1 . . . . 20 VAL HG1 . 16028 1 144 . 1 1 20 20 VAL HG21 H 1 1.077 0.020 . 1 . . . . 20 VAL HG2 . 16028 1 145 . 1 1 20 20 VAL HG22 H 1 1.077 0.020 . 1 . . . . 20 VAL HG2 . 16028 1 146 . 1 1 20 20 VAL HG23 H 1 1.077 0.020 . 1 . . . . 20 VAL HG2 . 16028 1 147 . 1 1 21 21 ASN H H 1 8.367 0.020 . 1 . . . . 21 ASN H . 16028 1 148 . 1 1 21 21 ASN HA H 1 4.533 0.020 . 1 . . . . 21 ASN HA . 16028 1 149 . 1 1 21 21 ASN HB2 H 1 2.748 0.020 . 2 . . . . 21 ASN HB2 . 16028 1 150 . 1 1 21 21 ASN HB3 H 1 2.897 0.020 . 2 . . . . 21 ASN HB3 . 16028 1 151 . 1 1 21 21 ASN HD21 H 1 7.638 0.020 . 2 . . . . 21 ASN HD21 . 16028 1 152 . 1 1 21 21 ASN HD22 H 1 6.965 0.020 . 2 . . . . 21 ASN HD22 . 16028 1 153 . 1 1 22 22 LYS H H 1 7.970 0.020 . 1 . . . . 22 LYS H . 16028 1 154 . 1 1 22 22 LYS HA H 1 3.990 0.020 . 1 . . . . 22 LYS HA . 16028 1 155 . 1 1 22 22 LYS HB2 H 1 1.700 0.020 . 2 . . . . 22 LYS HB2 . 16028 1 156 . 1 1 22 22 LYS HB3 H 1 1.830 0.020 . 2 . . . . 22 LYS HB3 . 16028 1 157 . 1 1 22 22 LYS HD2 H 1 1.552 0.020 . 2 . . . . 22 LYS HD2 . 16028 1 158 . 1 1 22 22 LYS HD3 H 1 1.552 0.020 . 2 . . . . 22 LYS HD3 . 16028 1 159 . 1 1 22 22 LYS HE2 H 1 2.807 0.020 . 2 . . . . 22 LYS HE2 . 16028 1 160 . 1 1 22 22 LYS HE3 H 1 2.807 0.020 . 2 . . . . 22 LYS HE3 . 16028 1 161 . 1 1 22 22 LYS HG2 H 1 1.456 0.020 . 2 . . . . 22 LYS HG2 . 16028 1 162 . 1 1 22 22 LYS HG3 H 1 1.456 0.020 . 2 . . . . 22 LYS HG3 . 16028 1 163 . 1 1 22 22 LYS HZ1 H 1 7.760 0.020 . 1 . . . . 22 LYS HZ . 16028 1 164 . 1 1 22 22 LYS HZ2 H 1 7.760 0.020 . 1 . . . . 22 LYS HZ . 16028 1 165 . 1 1 22 22 LYS HZ3 H 1 7.760 0.020 . 1 . . . . 22 LYS HZ . 16028 1 166 . 1 1 23 23 PHE H H 1 7.994 0.020 . 1 . . . . 23 PHE H . 16028 1 167 . 1 1 23 23 PHE HA H 1 4.524 0.020 . 1 . . . . 23 PHE HA . 16028 1 168 . 1 1 23 23 PHE HB2 H 1 3.077 0.020 . 2 . . . . 23 PHE HB2 . 16028 1 169 . 1 1 23 23 PHE HB3 H 1 3.302 0.020 . 2 . . . . 23 PHE HB3 . 16028 1 170 . 1 1 23 23 PHE HD1 H 1 7.378 0.020 . 3 . . . . 23 PHE HD1 . 16028 1 171 . 1 1 23 23 PHE HD2 H 1 7.378 0.020 . 3 . . . . 23 PHE HD2 . 16028 1 172 . 1 1 23 23 PHE HE1 H 1 7.250 0.020 . 3 . . . . 23 PHE HE1 . 16028 1 173 . 1 1 23 23 PHE HE2 H 1 7.250 0.020 . 3 . . . . 23 PHE HE2 . 16028 1 174 . 1 1 23 23 PHE HZ H 1 7.220 0.020 . 1 . . . . 23 PHE HZ . 16028 1 175 . 1 1 24 24 THR H H 1 7.792 0.020 . 1 . . . . 24 THR H . 16028 1 176 . 1 1 24 24 THR HA H 1 4.308 0.020 . 1 . . . . 24 THR HA . 16028 1 177 . 1 1 24 24 THR HB H 1 4.284 0.020 . 1 . . . . 24 THR HB . 16028 1 178 . 1 1 24 24 THR HG21 H 1 1.320 0.020 . 1 . . . . 24 THR HG2 . 16028 1 179 . 1 1 24 24 THR HG22 H 1 1.320 0.020 . 1 . . . . 24 THR HG2 . 16028 1 180 . 1 1 24 24 THR HG23 H 1 1.320 0.020 . 1 . . . . 24 THR HG2 . 16028 1 181 . 1 1 25 25 LYS H H 1 8.108 0.020 . 1 . . . . 25 LYS H . 16028 1 182 . 1 1 25 25 LYS HA H 1 4.253 0.020 . 1 . . . . 25 LYS HA . 16028 1 183 . 1 1 25 25 LYS HB2 H 1 1.902 0.020 . 2 . . . . 25 LYS HB2 . 16028 1 184 . 1 1 25 25 LYS HB3 H 1 1.902 0.020 . 2 . . . . 25 LYS HB3 . 16028 1 185 . 1 1 25 25 LYS HD2 H 1 1.511 0.020 . 2 . . . . 25 LYS HD2 . 16028 1 186 . 1 1 25 25 LYS HD3 H 1 1.681 0.020 . 2 . . . . 25 LYS HD3 . 16028 1 187 . 1 1 25 25 LYS HE2 H 1 2.960 0.020 . 2 . . . . 25 LYS HE2 . 16028 1 188 . 1 1 25 25 LYS HE3 H 1 2.960 0.020 . 2 . . . . 25 LYS HE3 . 16028 1 189 . 1 1 25 25 LYS HG2 H 1 0.943 0.020 . 2 . . . . 25 LYS HG2 . 16028 1 190 . 1 1 25 25 LYS HG3 H 1 0.998 0.020 . 2 . . . . 25 LYS HG3 . 16028 1 191 . 1 1 25 25 LYS HZ1 H 1 7.745 0.020 . 1 . . . . 25 LYS HZ . 16028 1 192 . 1 1 25 25 LYS HZ2 H 1 7.745 0.020 . 1 . . . . 25 LYS HZ . 16028 1 193 . 1 1 25 25 LYS HZ3 H 1 7.745 0.020 . 1 . . . . 25 LYS HZ . 16028 1 194 . 1 1 26 26 LYS H H 1 8.124 0.020 . 1 . . . . 26 LYS H . 16028 1 195 . 1 1 26 26 LYS HA H 1 4.414 0.020 . 1 . . . . 26 LYS HA . 16028 1 196 . 1 1 26 26 LYS HB2 H 1 1.800 0.020 . 2 . . . . 26 LYS HB2 . 16028 1 197 . 1 1 26 26 LYS HB3 H 1 1.948 0.020 . 2 . . . . 26 LYS HB3 . 16028 1 198 . 1 1 26 26 LYS HD2 H 1 1.658 0.020 . 2 . . . . 26 LYS HD2 . 16028 1 199 . 1 1 26 26 LYS HD3 H 1 1.658 0.020 . 2 . . . . 26 LYS HD3 . 16028 1 200 . 1 1 26 26 LYS HE2 H 1 2.957 0.020 . 2 . . . . 26 LYS HE2 . 16028 1 201 . 1 1 26 26 LYS HE3 H 1 2.957 0.020 . 2 . . . . 26 LYS HE3 . 16028 1 202 . 1 1 26 26 LYS HG2 H 1 1.487 0.020 . 2 . . . . 26 LYS HG2 . 16028 1 203 . 1 1 26 26 LYS HG3 H 1 1.487 0.020 . 2 . . . . 26 LYS HG3 . 16028 1 204 . 1 1 26 26 LYS HZ1 H 1 7.668 0.020 . 1 . . . . 26 LYS HZ . 16028 1 205 . 1 1 26 26 LYS HZ2 H 1 7.668 0.020 . 1 . . . . 26 LYS HZ . 16028 1 206 . 1 1 26 26 LYS HZ3 H 1 7.668 0.020 . 1 . . . . 26 LYS HZ . 16028 1 stop_ save_