data_19101 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19101 _Entry.Title ; Enterocin 7B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-18 _Entry.Accession_date 2013-03-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Christopher Lohans . T. . 19101 2 Kaitlyn Towle . M. . 19101 3 Mark Miskolzie . . . 19101 4 Ryan McKay . T. . 19101 5 Marco 'van Belkum' . J . 19101 6 Lynn McMullen . M. . 19101 7 John Vederas . C. . 19101 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' . 19101 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 19101 'leaderless bacteriocin' . 19101 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19101 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 299 19101 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-06-12 2013-03-18 update author 'update entry citation' 19101 1 . . 2013-04-18 2013-03-18 original author 'original release' 19101 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19094 'Enterocin 7A' 19101 PDB 2M60 'BMRB Entry Tracking System' 19101 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19101 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23725536 _Citation.Full_citation . _Citation.Title 'Solution Structures of the Linear Leaderless Bacteriocins Enterocin 7A and 7B Resemble Carnocyclin A, a Circular Antimicrobial Peptide' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3987 _Citation.Page_last 3994 _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.Entry_ID _Citation_author.Citation_ID 1 Christopher Lohans . T. . 19101 1 2 Kaitlyn Towle . M. . 19101 1 3 Mark Miskolzie . . . 19101 1 4 Ryan McKay . T. . 19101 1 5 Marco 'van Belkum' . J . 19101 1 6 Lynn McMullen . M. . 19101 1 7 John Vederas . C. . 19101 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19101 _Assembly.ID 1 _Assembly.Name 'Enterocin 7B' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'Enterocin 7B' 1 $Enterocin_7B A . yes native no no . . . 19101 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Enterocin_7B _Entity.Sf_category entity _Entity.Sf_framecode Enterocin_7B _Entity.Entry_ID 19101 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Enterocin_7B _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 ; XGAIAKLVAKFGWPFIKKFY KQIMQFIGQGWTIDQIEKWL KRH ; _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 43 _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 5219.337 _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 2M60 . "Enterocin 7b" . . . . . 97.67 43 100.00 100.00 4.81e-20 . . . . 19101 1 2 no DBJ BAF74789 . "enterocin NB [Enterococcus faecalis]" . . . . . 97.67 43 100.00 100.00 3.88e-20 . . . . 19101 1 3 no GB ABC95647 . "enterocin MR10B [Enterococcus faecalis]" . . . . . 97.67 43 100.00 100.00 3.88e-20 . . . . 19101 1 4 no GB ABP68408 . "enterocin JSB [Enterococcus faecalis]" . . . . . 97.67 43 100.00 100.00 3.88e-20 . . . . 19101 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FME . 19101 1 2 2 GLY . 19101 1 3 3 ALA . 19101 1 4 4 ILE . 19101 1 5 5 ALA . 19101 1 6 6 LYS . 19101 1 7 7 LEU . 19101 1 8 8 VAL . 19101 1 9 9 ALA . 19101 1 10 10 LYS . 19101 1 11 11 PHE . 19101 1 12 12 GLY . 19101 1 13 13 TRP . 19101 1 14 14 PRO . 19101 1 15 15 PHE . 19101 1 16 16 ILE . 19101 1 17 17 LYS . 19101 1 18 18 LYS . 19101 1 19 19 PHE . 19101 1 20 20 TYR . 19101 1 21 21 LYS . 19101 1 22 22 GLN . 19101 1 23 23 ILE . 19101 1 24 24 MET . 19101 1 25 25 GLN . 19101 1 26 26 PHE . 19101 1 27 27 ILE . 19101 1 28 28 GLY . 19101 1 29 29 GLN . 19101 1 30 30 GLY . 19101 1 31 31 TRP . 19101 1 32 32 THR . 19101 1 33 33 ILE . 19101 1 34 34 ASP . 19101 1 35 35 GLN . 19101 1 36 36 ILE . 19101 1 37 37 GLU . 19101 1 38 38 LYS . 19101 1 39 39 TRP . 19101 1 40 40 LEU . 19101 1 41 41 LYS . 19101 1 42 42 ARG . 19101 1 43 43 HIS . 19101 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 19101 1 . GLY 2 2 19101 1 . ALA 3 3 19101 1 . ILE 4 4 19101 1 . ALA 5 5 19101 1 . LYS 6 6 19101 1 . LEU 7 7 19101 1 . VAL 8 8 19101 1 . ALA 9 9 19101 1 . LYS 10 10 19101 1 . PHE 11 11 19101 1 . GLY 12 12 19101 1 . TRP 13 13 19101 1 . PRO 14 14 19101 1 . PHE 15 15 19101 1 . ILE 16 16 19101 1 . LYS 17 17 19101 1 . LYS 18 18 19101 1 . PHE 19 19 19101 1 . TYR 20 20 19101 1 . LYS 21 21 19101 1 . GLN 22 22 19101 1 . ILE 23 23 19101 1 . MET 24 24 19101 1 . GLN 25 25 19101 1 . PHE 26 26 19101 1 . ILE 27 27 19101 1 . GLY 28 28 19101 1 . GLN 29 29 19101 1 . GLY 30 30 19101 1 . TRP 31 31 19101 1 . THR 32 32 19101 1 . ILE 33 33 19101 1 . ASP 34 34 19101 1 . GLN 35 35 19101 1 . ILE 36 36 19101 1 . GLU 37 37 19101 1 . LYS 38 38 19101 1 . TRP 39 39 19101 1 . LEU 40 40 19101 1 . LYS 41 41 19101 1 . ARG 42 42 19101 1 . HIS 43 43 19101 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 19101 _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 $Enterocin_7B . 1351 organism . 'Enterococcus faecalis' Firmicutes . . Bacteria . Enterococcus faecalis 710C . . . . . . . . . . . . . . . . . . . . 19101 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 19101 _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 $Enterocin_7B . 'purified from the natural source' 'Enterococcus faecalis' . . . Enterococcus faecalis 710C . . . . . . . . . . . . . . . . . . . . . . 19101 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 19101 _Chem_comp.ID FME _Chem_comp.Provenance PDB _Chem_comp.Name N-FORMYLMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code FME _Chem_comp.PDB_code FME _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 M _Chem_comp.Three_letter_code FME _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/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 _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 MET _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula '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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BQ9 _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 CSCCC(C(=O)O)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 19101 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19101 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 19101 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 19101 FME InChI=1S/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 1.03 19101 FME O=CNC(C(=O)O)CCSC SMILES ACDLabs 10.04 19101 FME PYUSHNKNPOHWEZ-YFKPBYRVSA-N InChIKey InChI 1.03 19101 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 19101 FME N-formyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 19101 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 N N N N . N . . N 0 . . . 1 no no . . . . 23.447 . -5.765 . 5.119 . 0.999 0.704 -1.069 1 . 19101 FME CN CN CN CN . C . . N 0 . . . 1 no no . . . . 23.308 . -6.776 . 4.291 . 2.093 0.373 -1.783 2 . 19101 FME O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 22.504 . -6.713 . 3.357 . 2.179 -0.727 -2.285 3 . 19101 FME CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.488 . -4.745 . 5.410 . -0.086 -0.264 -0.900 4 . 19101 FME CB CB CB CB . C . . N 0 . . . 1 no no . . . . 22.433 . -4.342 . 6.827 . -0.785 -0.018 0.437 5 . 19101 FME CG CG CG CG . C . . N 0 . . . 1 no no . . . . 22.198 . -5.618 . 7.751 . 0.222 -0.179 1.576 6 . 19101 FME SD SD SD SD . S . . N 0 . . . 1 no no . . . . 20.445 . -6.032 . 7.772 . -0.606 0.111 3.164 7 . 19101 FME CE CE CE CE . C . . N 0 . . . 1 no no . . . . 20.476 . -7.587 . 8.656 . 0.787 -0.138 4.297 8 . 19101 FME C C C C . C . . N 0 . . . 1 no no . . . . 22.699 . -3.530 . 4.487 . -1.080 -0.105 -2.023 9 . 19101 FME O O O O . O . . N 0 . . . 1 no no . . . . 23.804 . -3.248 . 4.077 . -1.712 -1.059 -2.408 10 . 19101 FME OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.633 . -2.939 . 4.043 . -1.261 1.095 -2.593 11 . 19101 FME H H H HN . H . . N 0 . . . 1 no no . . . . 24.363 . -5.772 . 5.567 . 0.930 1.584 -0.667 12 . 19101 FME HCN HCN HCN HCN . H . . N 0 . . . 1 no no . . . . 23.886 . -7.710 . 4.383 . 2.893 1.087 -1.907 13 . 19101 FME HA HA HA HA . H . . N 0 . . . 1 no no . . . . 21.489 . -5.197 . 5.204 . 0.322 -1.274 -0.917 14 . 19101 FME HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 23.338 . -3.766 . 7.132 . -1.593 -0.739 0.563 15 . 19101 FME HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 21.668 . -3.550 . 7.006 . -1.194 0.991 0.454 16 . 19101 FME HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 22.831 . -6.482 . 7.443 . 1.030 0.541 1.451 17 . 19101 FME HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 22.609 . -5.475 . 8.777 . 0.631 -1.190 1.560 18 . 19101 FME HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 19.390 . -7.843 . 8.669 . 0.450 0.003 5.324 19 . 19101 FME HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 21.148 . -8.367 . 8.230 . 1.174 -1.150 4.179 20 . 19101 FME HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 20.975 . -7.562 . 9.652 . 1.574 0.580 4.070 21 . 19101 FME HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.763 . -2.189 . 3.473 . -1.899 1.197 -3.313 22 . 19101 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 no N 1 . 19101 FME 2 . SING N CA no N 2 . 19101 FME 3 . SING N H no N 3 . 19101 FME 4 . DOUB CN O1 no N 4 . 19101 FME 5 . SING CN HCN no N 5 . 19101 FME 6 . SING CA CB no N 6 . 19101 FME 7 . SING CA C no N 7 . 19101 FME 8 . SING CA HA no N 8 . 19101 FME 9 . SING CB CG no N 9 . 19101 FME 10 . SING CB HB2 no N 10 . 19101 FME 11 . SING CB HB3 no N 11 . 19101 FME 12 . SING CG SD no N 12 . 19101 FME 13 . SING CG HG2 no N 13 . 19101 FME 14 . SING CG HG3 no N 14 . 19101 FME 15 . SING SD CE no N 15 . 19101 FME 16 . SING CE HE1 no N 16 . 19101 FME 17 . SING CE HE2 no N 17 . 19101 FME 18 . SING CE HE3 no N 18 . 19101 FME 19 . DOUB C O no N 19 . 19101 FME 20 . SING C OXT no N 20 . 19101 FME 21 . SING OXT HXT no N 21 . 19101 FME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19101 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'Enterocin 7B' 'natural abundance' . . 1 $Enterocin_7B . . 0.8 . . mM . . . . 19101 1 2 DSS 'natural abundance' . . . . . . 0.01 . . w/v . . . . 19101 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19101 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19101 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 19101 _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 6 . pH 19101 1 pressure 1 . atm 19101 1 temperature 273 . K 19101 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19101 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19101 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19101 1 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 19101 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19101 _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 VNMRS . 700 . . . 19101 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 19101 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19101 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19101 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19101 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19101 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19101 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 19101 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19101 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 19101 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19101 1 2 '2D 1H-1H TOCSY' . . . 19101 1 3 '2D 1H-1H COSY' . . . 19101 1 4 '2D 1H-1H NOESY' . . . 19101 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 HA H 1 4.5162 0.010 . 1 . . . A 1 FME HA . 19101 1 2 . 1 1 1 1 FME HB2 H 1 2.1498 0.010 . 2 . . . A 1 FME HB2 . 19101 1 3 . 1 1 1 1 FME HB3 H 1 2.0924 0.010 . 2 . . . A 1 FME HB3 . 19101 1 4 . 1 1 1 1 FME HG2 H 1 2.7265 0.010 . 2 . . . A 1 FME HG2 . 19101 1 5 . 1 1 1 1 FME HG3 H 1 2.6173 0.010 . 2 . . . A 1 FME HG3 . 19101 1 6 . 1 1 2 2 GLY H H 1 8.8423 0.010 . 1 . . . A 2 GLY H . 19101 1 7 . 1 1 2 2 GLY HA2 H 1 4.0082 0.010 . 2 . . . A 2 GLY HA2 . 19101 1 8 . 1 1 3 3 ALA H H 1 8.1981 0.010 . 1 . . . A 3 ALA H . 19101 1 9 . 1 1 3 3 ALA HA H 1 4.1368 0.010 . 1 . . . A 3 ALA HA . 19101 1 10 . 1 1 3 3 ALA HB1 H 1 1.4430 0.010 . 1 . . . A 3 ALA HB1 . 19101 1 11 . 1 1 3 3 ALA HB2 H 1 1.4430 0.010 . 1 . . . A 3 ALA HB2 . 19101 1 12 . 1 1 3 3 ALA HB3 H 1 1.4430 0.010 . 1 . . . A 3 ALA HB3 . 19101 1 13 . 1 1 4 4 ILE H H 1 7.9569 0.010 . 1 . . . A 4 ILE H . 19101 1 14 . 1 1 4 4 ILE HA H 1 3.8142 0.010 . 1 . . . A 4 ILE HA . 19101 1 15 . 1 1 4 4 ILE HB H 1 2.2133 0.010 . 1 . . . A 4 ILE HB . 19101 1 16 . 1 1 4 4 ILE HG12 H 1 1.6411 0.010 . 2 . . . A 4 ILE HG12 . 19101 1 17 . 1 1 4 4 ILE HG13 H 1 1.5138 0.010 . 2 . . . A 4 ILE HG13 . 19101 1 18 . 1 1 4 4 ILE HG21 H 1 1.0380 0.010 . 1 . . . A 4 ILE HG21 . 19101 1 19 . 1 1 4 4 ILE HG22 H 1 1.0380 0.010 . 1 . . . A 4 ILE HG22 . 19101 1 20 . 1 1 4 4 ILE HG23 H 1 1.0380 0.010 . 1 . . . A 4 ILE HG23 . 19101 1 21 . 1 1 4 4 ILE HD11 H 1 0.7709 0.010 . 1 . . . A 4 ILE HD11 . 19101 1 22 . 1 1 4 4 ILE HD12 H 1 0.7709 0.010 . 1 . . . A 4 ILE HD12 . 19101 1 23 . 1 1 4 4 ILE HD13 H 1 0.7709 0.010 . 1 . . . A 4 ILE HD13 . 19101 1 24 . 1 1 5 5 ALA H H 1 7.9837 0.010 . 1 . . . A 5 ALA H . 19101 1 25 . 1 1 5 5 ALA HA H 1 4.0515 0.010 . 1 . . . A 5 ALA HA . 19101 1 26 . 1 1 5 5 ALA HB1 H 1 1.5076 0.010 . 1 . . . A 5 ALA HB1 . 19101 1 27 . 1 1 5 5 ALA HB2 H 1 1.5076 0.010 . 1 . . . A 5 ALA HB2 . 19101 1 28 . 1 1 5 5 ALA HB3 H 1 1.5076 0.010 . 1 . . . A 5 ALA HB3 . 19101 1 29 . 1 1 6 6 LYS H H 1 7.7750 0.010 . 1 . . . A 6 LYS H . 19101 1 30 . 1 1 6 6 LYS HA H 1 4.1103 0.010 . 1 . . . A 6 LYS HA . 19101 1 31 . 1 1 6 6 LYS HB2 H 1 2.0279 0.010 . 2 . . . A 6 LYS HB2 . 19101 1 32 . 1 1 6 6 LYS HB3 H 1 1.8899 0.010 . 2 . . . A 6 LYS HB3 . 19101 1 33 . 1 1 6 6 LYS HG2 H 1 1.7174 0.010 . 2 . . . A 6 LYS HG2 . 19101 1 34 . 1 1 6 6 LYS HG3 H 1 1.6511 0.010 . 2 . . . A 6 LYS HG3 . 19101 1 35 . 1 1 6 6 LYS HD2 H 1 1.5930 0.010 . 2 . . . A 6 LYS HD2 . 19101 1 36 . 1 1 6 6 LYS HD3 H 1 1.4366 0.010 . 2 . . . A 6 LYS HD3 . 19101 1 37 . 1 1 6 6 LYS HE2 H 1 2.9474 0.010 . 2 . . . A 6 LYS HE2 . 19101 1 38 . 1 1 6 6 LYS HE3 H 1 2.9477 0.010 . 2 . . . A 6 LYS HE3 . 19101 1 39 . 1 1 7 7 LEU H H 1 8.1498 0.010 . 1 . . . A 7 LEU H . 19101 1 40 . 1 1 7 7 LEU HA H 1 4.3101 0.010 . 1 . . . A 7 LEU HA . 19101 1 41 . 1 1 7 7 LEU HB2 H 1 2.2919 0.010 . 2 . . . A 7 LEU HB2 . 19101 1 42 . 1 1 7 7 LEU HG H 1 2.1325 0.010 . 1 . . . A 7 LEU HG . 19101 1 43 . 1 1 7 7 LEU HD11 H 1 1.5845 0.010 . 2 . . . A 7 LEU HD11 . 19101 1 44 . 1 1 7 7 LEU HD12 H 1 1.5845 0.010 . 2 . . . A 7 LEU HD12 . 19101 1 45 . 1 1 7 7 LEU HD13 H 1 1.5845 0.010 . 2 . . . A 7 LEU HD13 . 19101 1 46 . 1 1 7 7 LEU HD21 H 1 1.1064 0.010 . 2 . . . A 7 LEU HD21 . 19101 1 47 . 1 1 7 7 LEU HD22 H 1 1.1064 0.010 . 2 . . . A 7 LEU HD22 . 19101 1 48 . 1 1 7 7 LEU HD23 H 1 1.1064 0.010 . 2 . . . A 7 LEU HD23 . 19101 1 49 . 1 1 8 8 VAL H H 1 9.0110 0.010 . 1 . . . A 8 VAL H . 19101 1 50 . 1 1 8 8 VAL HA H 1 3.3753 0.010 . 1 . . . A 8 VAL HA . 19101 1 51 . 1 1 8 8 VAL HB H 1 2.0253 0.010 . 1 . . . A 8 VAL HB . 19101 1 52 . 1 1 8 8 VAL HG11 H 1 0.7218 0.010 . 2 . . . A 8 VAL HG11 . 19101 1 53 . 1 1 8 8 VAL HG12 H 1 0.7218 0.010 . 2 . . . A 8 VAL HG12 . 19101 1 54 . 1 1 8 8 VAL HG13 H 1 0.7218 0.010 . 2 . . . A 8 VAL HG13 . 19101 1 55 . 1 1 8 8 VAL HG21 H 1 0.6870 0.010 . 2 . . . A 8 VAL HG21 . 19101 1 56 . 1 1 8 8 VAL HG22 H 1 0.6870 0.010 . 2 . . . A 8 VAL HG22 . 19101 1 57 . 1 1 8 8 VAL HG23 H 1 0.6870 0.010 . 2 . . . A 8 VAL HG23 . 19101 1 58 . 1 1 9 9 ALA H H 1 7.8428 0.010 . 1 . . . A 9 ALA H . 19101 1 59 . 1 1 9 9 ALA HA H 1 4.1262 0.010 . 1 . . . A 9 ALA HA . 19101 1 60 . 1 1 9 9 ALA HB1 H 1 1.5159 0.010 . 1 . . . A 9 ALA HB1 . 19101 1 61 . 1 1 9 9 ALA HB2 H 1 1.5159 0.010 . 1 . . . A 9 ALA HB2 . 19101 1 62 . 1 1 9 9 ALA HB3 H 1 1.5159 0.010 . 1 . . . A 9 ALA HB3 . 19101 1 63 . 1 1 10 10 LYS H H 1 7.1763 0.010 . 1 . . . A 10 LYS H . 19101 1 64 . 1 1 10 10 LYS HA H 1 4.1335 0.010 . 1 . . . A 10 LYS HA . 19101 1 65 . 1 1 10 10 LYS HB2 H 1 1.6798 0.010 . 2 . . . A 10 LYS HB2 . 19101 1 66 . 1 1 10 10 LYS HB3 H 1 1.5060 0.010 . 2 . . . A 10 LYS HB3 . 19101 1 67 . 1 1 10 10 LYS HG2 H 1 0.8149 0.010 . 2 . . . A 10 LYS HG2 . 19101 1 68 . 1 1 10 10 LYS HG3 H 1 0.6546 0.010 . 2 . . . A 10 LYS HG3 . 19101 1 69 . 1 1 10 10 LYS HD2 H 1 1.3594 0.010 . 2 . . . A 10 LYS HD2 . 19101 1 70 . 1 1 10 10 LYS HD3 H 1 1.4166 0.010 . 2 . . . A 10 LYS HD3 . 19101 1 71 . 1 1 10 10 LYS HE2 H 1 2.7829 0.010 . 2 . . . A 10 LYS HE2 . 19101 1 72 . 1 1 10 10 LYS HE3 H 1 2.6892 0.010 . 2 . . . A 10 LYS HE3 . 19101 1 73 . 1 1 11 11 PHE H H 1 8.4345 0.010 . 1 . . . A 11 PHE H . 19101 1 74 . 1 1 11 11 PHE HA H 1 4.5631 0.010 . 1 . . . A 11 PHE HA . 19101 1 75 . 1 1 11 11 PHE HB2 H 1 3.3287 0.010 . 2 . . . A 11 PHE HB2 . 19101 1 76 . 1 1 11 11 PHE HB3 H 1 2.9417 0.010 . 2 . . . A 11 PHE HB3 . 19101 1 77 . 1 1 11 11 PHE HD1 H 1 7.3485 0.010 . 3 . . . A 11 PHE HD1 . 19101 1 78 . 1 1 11 11 PHE HE1 H 1 7.1857 0.010 . 3 . . . A 11 PHE HE1 . 19101 1 79 . 1 1 11 11 PHE HZ H 1 7.3048 0.010 . 1 . . . A 11 PHE HZ . 19101 1 80 . 1 1 12 12 GLY H H 1 8.6619 0.010 . 1 . . . A 12 GLY H . 19101 1 81 . 1 1 12 12 GLY HA2 H 1 4.6586 0.010 . 2 . . . A 12 GLY HA2 . 19101 1 82 . 1 1 12 12 GLY HA3 H 1 4.0403 0.010 . 2 . . . A 12 GLY HA3 . 19101 1 83 . 1 1 13 13 TRP H H 1 9.2687 0.010 . 1 . . . A 13 TRP H . 19101 1 84 . 1 1 13 13 TRP HA H 1 4.8921 0.010 . 1 . . . A 13 TRP HA . 19101 1 85 . 1 1 13 13 TRP HB2 H 1 3.4020 0.010 . 2 . . . A 13 TRP HB2 . 19101 1 86 . 1 1 13 13 TRP HD1 H 1 7.2981 0.010 . 1 . . . A 13 TRP HD1 . 19101 1 87 . 1 1 13 13 TRP HE1 H 1 10.1717 0.010 . 1 . . . A 13 TRP HE1 . 19101 1 88 . 1 1 13 13 TRP HE3 H 1 6.8695 0.010 . 1 . . . A 13 TRP HE3 . 19101 1 89 . 1 1 13 13 TRP HZ2 H 1 7.4176 0.010 . 1 . . . A 13 TRP HZ2 . 19101 1 90 . 1 1 13 13 TRP HZ3 H 1 7.6502 0.010 . 1 . . . A 13 TRP HZ3 . 19101 1 91 . 1 1 13 13 TRP HH2 H 1 6.9636 0.010 . 1 . . . A 13 TRP HH2 . 19101 1 92 . 1 1 14 14 PRO HB2 H 1 2.2942 0.010 . 2 . . . A 14 PRO HB2 . 19101 1 93 . 1 1 14 14 PRO HB3 H 1 2.0396 0.010 . 2 . . . A 14 PRO HB3 . 19101 1 94 . 1 1 14 14 PRO HG2 H 1 2.3520 0.010 . 2 . . . A 14 PRO HG2 . 19101 1 95 . 1 1 14 14 PRO HG3 H 1 1.9205 0.010 . 2 . . . A 14 PRO HG3 . 19101 1 96 . 1 1 14 14 PRO HD2 H 1 4.0612 0.010 . 2 . . . A 14 PRO HD2 . 19101 1 97 . 1 1 14 14 PRO HD3 H 1 3.9800 0.010 . 2 . . . A 14 PRO HD3 . 19101 1 98 . 1 1 15 15 PHE H H 1 8.1040 0.010 . 1 . . . A 15 PHE H . 19101 1 99 . 1 1 15 15 PHE HA H 1 4.2927 0.010 . 1 . . . A 15 PHE HA . 19101 1 100 . 1 1 15 15 PHE HB2 H 1 3.3620 0.010 . 2 . . . A 15 PHE HB2 . 19101 1 101 . 1 1 15 15 PHE HB3 H 1 3.0126 0.010 . 2 . . . A 15 PHE HB3 . 19101 1 102 . 1 1 15 15 PHE HD1 H 1 7.1957 0.010 . 3 . . . A 15 PHE HD1 . 19101 1 103 . 1 1 15 15 PHE HE1 H 1 7.1460 0.010 . 3 . . . A 15 PHE HE1 . 19101 1 104 . 1 1 15 15 PHE HZ H 1 7.2300 0.010 . 1 . . . A 15 PHE HZ . 19101 1 105 . 1 1 16 16 ILE H H 1 7.6294 0.010 . 1 . . . A 16 ILE H . 19101 1 106 . 1 1 16 16 ILE HA H 1 3.7456 0.010 . 1 . . . A 16 ILE HA . 19101 1 107 . 1 1 16 16 ILE HB H 1 2.3093 0.010 . 1 . . . A 16 ILE HB . 19101 1 108 . 1 1 16 16 ILE HG21 H 1 1.0043 0.010 . 1 . . . A 16 ILE HG21 . 19101 1 109 . 1 1 16 16 ILE HG22 H 1 1.0043 0.010 . 1 . . . A 16 ILE HG22 . 19101 1 110 . 1 1 16 16 ILE HG23 H 1 1.0043 0.010 . 1 . . . A 16 ILE HG23 . 19101 1 111 . 1 1 17 17 LYS H H 1 9.0008 0.010 . 1 . . . A 17 LYS H . 19101 1 112 . 1 1 17 17 LYS HA H 1 3.5251 0.010 . 1 . . . A 17 LYS HA . 19101 1 113 . 1 1 17 17 LYS HB2 H 1 1.1721 0.010 . 2 . . . A 17 LYS HB2 . 19101 1 114 . 1 1 17 17 LYS HB3 H 1 0.9527 0.010 . 2 . . . A 17 LYS HB3 . 19101 1 115 . 1 1 17 17 LYS HG2 H 1 1.4366 0.010 . 2 . . . A 17 LYS HG2 . 19101 1 116 . 1 1 17 17 LYS HG3 H 1 1.1758 0.010 . 2 . . . A 17 LYS HG3 . 19101 1 117 . 1 1 18 18 LYS H H 1 7.2574 0.010 . 1 . . . A 18 LYS H . 19101 1 118 . 1 1 18 18 LYS HA H 1 3.7896 0.010 . 1 . . . A 18 LYS HA . 19101 1 119 . 1 1 18 18 LYS HB2 H 1 1.5190 0.010 . 2 . . . A 18 LYS HB2 . 19101 1 120 . 1 1 18 18 LYS HB3 H 1 1.4203 0.010 . 2 . . . A 18 LYS HB3 . 19101 1 121 . 1 1 18 18 LYS HG2 H 1 1.0120 0.010 . 2 . . . A 18 LYS HG2 . 19101 1 122 . 1 1 18 18 LYS HG3 H 1 0.5135 0.010 . 2 . . . A 18 LYS HG3 . 19101 1 123 . 1 1 18 18 LYS HD2 H 1 1.3628 0.010 . 2 . . . A 18 LYS HD2 . 19101 1 124 . 1 1 18 18 LYS HE2 H 1 2.7264 0.010 . 2 . . . A 18 LYS HE2 . 19101 1 125 . 1 1 19 19 PHE H H 1 7.1573 0.010 . 1 . . . A 19 PHE H . 19101 1 126 . 1 1 19 19 PHE HA H 1 5.0408 0.010 . 1 . . . A 19 PHE HA . 19101 1 127 . 1 1 19 19 PHE HB2 H 1 2.9265 0.010 . 2 . . . A 19 PHE HB2 . 19101 1 128 . 1 1 19 19 PHE HD1 H 1 6.9250 0.010 . 3 . . . A 19 PHE HD1 . 19101 1 129 . 1 1 19 19 PHE HE1 H 1 7.1909 0.010 . 3 . . . A 19 PHE HE1 . 19101 1 130 . 1 1 19 19 PHE HZ H 1 7.3403 0.010 . 1 . . . A 19 PHE HZ . 19101 1 131 . 1 1 20 20 TYR H H 1 7.3936 0.010 . 1 . . . A 20 TYR H . 19101 1 132 . 1 1 20 20 TYR HA H 1 3.7554 0.010 . 1 . . . A 20 TYR HA . 19101 1 133 . 1 1 20 20 TYR HB2 H 1 3.3650 0.010 . 2 . . . A 20 TYR HB2 . 19101 1 134 . 1 1 20 20 TYR HB3 H 1 2.9539 0.010 . 2 . . . A 20 TYR HB3 . 19101 1 135 . 1 1 20 20 TYR HD1 H 1 6.9765 0.010 . 3 . . . A 20 TYR HD1 . 19101 1 136 . 1 1 20 20 TYR HE1 H 1 6.8631 0.010 . 3 . . . A 20 TYR HE1 . 19101 1 137 . 1 1 21 21 LYS H H 1 8.4317 0.010 . 1 . . . A 21 LYS H . 19101 1 138 . 1 1 21 21 LYS HA H 1 3.7398 0.010 . 1 . . . A 21 LYS HA . 19101 1 139 . 1 1 21 21 LYS HB2 H 1 1.7861 0.010 . 2 . . . A 21 LYS HB2 . 19101 1 140 . 1 1 21 21 LYS HB3 H 1 1.6400 0.010 . 2 . . . A 21 LYS HB3 . 19101 1 141 . 1 1 21 21 LYS HG2 H 1 1.5032 0.010 . 2 . . . A 21 LYS HG2 . 19101 1 142 . 1 1 21 21 LYS HG3 H 1 1.3031 0.010 . 2 . . . A 21 LYS HG3 . 19101 1 143 . 1 1 21 21 LYS HE2 H 1 2.9513 0.010 . 2 . . . A 21 LYS HE2 . 19101 1 144 . 1 1 22 22 GLN H H 1 7.9143 0.010 . 1 . . . A 22 GLN H . 19101 1 145 . 1 1 22 22 GLN HA H 1 3.3269 0.010 . 1 . . . A 22 GLN HA . 19101 1 146 . 1 1 22 22 GLN HB2 H 1 1.8926 0.010 . 2 . . . A 22 GLN HB2 . 19101 1 147 . 1 1 22 22 GLN HB3 H 1 1.7394 0.010 . 2 . . . A 22 GLN HB3 . 19101 1 148 . 1 1 22 22 GLN HG2 H 1 2.2259 0.010 . 2 . . . A 22 GLN HG2 . 19101 1 149 . 1 1 22 22 GLN HG3 H 1 1.1366 0.010 . 2 . . . A 22 GLN HG3 . 19101 1 150 . 1 1 22 22 GLN HE21 H 1 7.1718 0.010 . 2 . . . A 22 GLN HE21 . 19101 1 151 . 1 1 22 22 GLN HE22 H 1 6.6635 0.010 . 2 . . . A 22 GLN HE22 . 19101 1 152 . 1 1 23 23 ILE H H 1 8.3382 0.010 . 1 . . . A 23 ILE H . 19101 1 153 . 1 1 23 23 ILE HA H 1 3.1601 0.010 . 1 . . . A 23 ILE HA . 19101 1 154 . 1 1 23 23 ILE HB H 1 1.6828 0.010 . 1 . . . A 23 ILE HB . 19101 1 155 . 1 1 23 23 ILE HG12 H 1 1.7999 0.010 . 2 . . . A 23 ILE HG12 . 19101 1 156 . 1 1 23 23 ILE HG21 H 1 0.7269 0.010 . 1 . . . A 23 ILE HG21 . 19101 1 157 . 1 1 23 23 ILE HG22 H 1 0.7269 0.010 . 1 . . . A 23 ILE HG22 . 19101 1 158 . 1 1 23 23 ILE HG23 H 1 0.7269 0.010 . 1 . . . A 23 ILE HG23 . 19101 1 159 . 1 1 23 23 ILE HD11 H 1 0.9680 0.010 . 1 . . . A 23 ILE HD11 . 19101 1 160 . 1 1 23 23 ILE HD12 H 1 0.9680 0.010 . 1 . . . A 23 ILE HD12 . 19101 1 161 . 1 1 23 23 ILE HD13 H 1 0.9680 0.010 . 1 . . . A 23 ILE HD13 . 19101 1 162 . 1 1 24 24 MET H H 1 8.0456 0.010 . 1 . . . A 24 MET H . 19101 1 163 . 1 1 24 24 MET HA H 1 4.1514 0.010 . 1 . . . A 24 MET HA . 19101 1 164 . 1 1 24 24 MET HB2 H 1 1.8973 0.010 . 2 . . . A 24 MET HB2 . 19101 1 165 . 1 1 24 24 MET HB3 H 1 1.7612 0.010 . 2 . . . A 24 MET HB3 . 19101 1 166 . 1 1 24 24 MET HG2 H 1 2.3332 0.010 . 2 . . . A 24 MET HG2 . 19101 1 167 . 1 1 25 25 GLN H H 1 7.4237 0.010 . 1 . . . A 25 GLN H . 19101 1 168 . 1 1 25 25 GLN HA H 1 3.8477 0.010 . 1 . . . A 25 GLN HA . 19101 1 169 . 1 1 25 25 GLN HB2 H 1 1.9760 0.010 . 2 . . . A 25 GLN HB2 . 19101 1 170 . 1 1 25 25 GLN HB3 H 1 1.7618 0.010 . 2 . . . A 25 GLN HB3 . 19101 1 171 . 1 1 25 25 GLN HG2 H 1 2.1985 0.010 . 2 . . . A 25 GLN HG2 . 19101 1 172 . 1 1 25 25 GLN HG3 H 1 1.6407 0.010 . 2 . . . A 25 GLN HG3 . 19101 1 173 . 1 1 25 25 GLN HE21 H 1 6.9385 0.010 . 2 . . . A 25 GLN HE21 . 19101 1 174 . 1 1 25 25 GLN HE22 H 1 6.8755 0.010 . 2 . . . A 25 GLN HE22 . 19101 1 175 . 1 1 26 26 PHE H H 1 7.7854 0.010 . 1 . . . A 26 PHE H . 19101 1 176 . 1 1 26 26 PHE HA H 1 3.6447 0.010 . 1 . . . A 26 PHE HA . 19101 1 177 . 1 1 26 26 PHE HB2 H 1 2.5298 0.010 . 2 . . . A 26 PHE HB2 . 19101 1 178 . 1 1 26 26 PHE HB3 H 1 2.2284 0.010 . 2 . . . A 26 PHE HB3 . 19101 1 179 . 1 1 26 26 PHE HD1 H 1 5.7042 0.010 . 3 . . . A 26 PHE HD1 . 19101 1 180 . 1 1 26 26 PHE HE1 H 1 5.5341 0.010 . 3 . . . A 26 PHE HE1 . 19101 1 181 . 1 1 26 26 PHE HZ H 1 5.4445 0.010 . 1 . . . A 26 PHE HZ . 19101 1 182 . 1 1 27 27 ILE H H 1 8.6719 0.010 . 1 . . . A 27 ILE H . 19101 1 183 . 1 1 27 27 ILE HA H 1 3.7642 0.010 . 1 . . . A 27 ILE HA . 19101 1 184 . 1 1 27 27 ILE HB H 1 1.8606 0.010 . 1 . . . A 27 ILE HB . 19101 1 185 . 1 1 27 27 ILE HG12 H 1 1.7656 0.010 . 2 . . . A 27 ILE HG12 . 19101 1 186 . 1 1 27 27 ILE HG13 H 1 0.7792 0.010 . 2 . . . A 27 ILE HG13 . 19101 1 187 . 1 1 27 27 ILE HG21 H 1 0.9176 0.010 . 1 . . . A 27 ILE HG21 . 19101 1 188 . 1 1 27 27 ILE HG22 H 1 0.9176 0.010 . 1 . . . A 27 ILE HG22 . 19101 1 189 . 1 1 27 27 ILE HG23 H 1 0.9176 0.010 . 1 . . . A 27 ILE HG23 . 19101 1 190 . 1 1 27 27 ILE HD11 H 1 0.9496 0.010 . 1 . . . A 27 ILE HD11 . 19101 1 191 . 1 1 27 27 ILE HD12 H 1 0.9496 0.010 . 1 . . . A 27 ILE HD12 . 19101 1 192 . 1 1 27 27 ILE HD13 H 1 0.9496 0.010 . 1 . . . A 27 ILE HD13 . 19101 1 193 . 1 1 28 28 GLY H H 1 8.0492 0.010 . 1 . . . A 28 GLY H . 19101 1 194 . 1 1 28 28 GLY HA2 H 1 3.9644 0.010 . 2 . . . A 28 GLY HA2 . 19101 1 195 . 1 1 29 29 GLN H H 1 7.6348 0.010 . 1 . . . A 29 GLN H . 19101 1 196 . 1 1 29 29 GLN HA H 1 4.4495 0.010 . 1 . . . A 29 GLN HA . 19101 1 197 . 1 1 29 29 GLN HB2 H 1 2.0955 0.010 . 2 . . . A 29 GLN HB2 . 19101 1 198 . 1 1 29 29 GLN HG2 H 1 2.4807 0.010 . 2 . . . A 29 GLN HG2 . 19101 1 199 . 1 1 29 29 GLN HE21 H 1 7.0301 0.010 . 2 . . . A 29 GLN HE21 . 19101 1 200 . 1 1 29 29 GLN HE22 H 1 6.7030 0.010 . 2 . . . A 29 GLN HE22 . 19101 1 201 . 1 1 30 30 GLY H H 1 8.0131 0.010 . 1 . . . A 30 GLY H . 19101 1 202 . 1 1 30 30 GLY HA2 H 1 4.3448 0.010 . 2 . . . A 30 GLY HA2 . 19101 1 203 . 1 1 30 30 GLY HA3 H 1 3.9188 0.010 . 2 . . . A 30 GLY HA3 . 19101 1 204 . 1 1 31 31 TRP H H 1 8.3972 0.010 . 1 . . . A 31 TRP H . 19101 1 205 . 1 1 31 31 TRP HA H 1 4.7417 0.010 . 1 . . . A 31 TRP HA . 19101 1 206 . 1 1 31 31 TRP HB2 H 1 3.1480 0.010 . 2 . . . A 31 TRP HB2 . 19101 1 207 . 1 1 31 31 TRP HB3 H 1 2.6283 0.010 . 2 . . . A 31 TRP HB3 . 19101 1 208 . 1 1 31 31 TRP HD1 H 1 7.0266 0.010 . 1 . . . A 31 TRP HD1 . 19101 1 209 . 1 1 31 31 TRP HE1 H 1 9.9992 0.010 . 1 . . . A 31 TRP HE1 . 19101 1 210 . 1 1 31 31 TRP HE3 H 1 6.4890 0.010 . 1 . . . A 31 TRP HE3 . 19101 1 211 . 1 1 31 31 TRP HZ2 H 1 7.0844 0.010 . 1 . . . A 31 TRP HZ2 . 19101 1 212 . 1 1 31 31 TRP HZ3 H 1 5.8724 0.010 . 1 . . . A 31 TRP HZ3 . 19101 1 213 . 1 1 31 31 TRP HH2 H 1 6.4448 0.010 . 1 . . . A 31 TRP HH2 . 19101 1 214 . 1 1 32 32 THR H H 1 8.5054 0.010 . 1 . . . A 32 THR H . 19101 1 215 . 1 1 32 32 THR HA H 1 4.5188 0.010 . 1 . . . A 32 THR HA . 19101 1 216 . 1 1 32 32 THR HG21 H 1 1.3855 0.010 . 1 . . . A 32 THR HG21 . 19101 1 217 . 1 1 32 32 THR HG22 H 1 1.3855 0.010 . 1 . . . A 32 THR HG22 . 19101 1 218 . 1 1 32 32 THR HG23 H 1 1.3855 0.010 . 1 . . . A 32 THR HG23 . 19101 1 219 . 1 1 33 33 ILE H H 1 8.9159 0.010 . 1 . . . A 33 ILE H . 19101 1 220 . 1 1 33 33 ILE HA H 1 3.8766 0.010 . 1 . . . A 33 ILE HA . 19101 1 221 . 1 1 33 33 ILE HB H 1 2.0350 0.010 . 1 . . . A 33 ILE HB . 19101 1 222 . 1 1 33 33 ILE HG12 H 1 1.4599 0.010 . 2 . . . A 33 ILE HG12 . 19101 1 223 . 1 1 33 33 ILE HG21 H 1 0.9876 0.010 . 1 . . . A 33 ILE HG21 . 19101 1 224 . 1 1 33 33 ILE HG22 H 1 0.9876 0.010 . 1 . . . A 33 ILE HG22 . 19101 1 225 . 1 1 33 33 ILE HG23 H 1 0.9876 0.010 . 1 . . . A 33 ILE HG23 . 19101 1 226 . 1 1 33 33 ILE HD11 H 1 0.9822 0.010 . 1 . . . A 33 ILE HD11 . 19101 1 227 . 1 1 33 33 ILE HD12 H 1 0.9822 0.010 . 1 . . . A 33 ILE HD12 . 19101 1 228 . 1 1 33 33 ILE HD13 H 1 0.9822 0.010 . 1 . . . A 33 ILE HD13 . 19101 1 229 . 1 1 34 34 ASP H H 1 8.2320 0.010 . 1 . . . A 34 ASP H . 19101 1 230 . 1 1 34 34 ASP HA H 1 4.4127 0.010 . 1 . . . A 34 ASP HA . 19101 1 231 . 1 1 34 34 ASP HB2 H 1 2.6040 0.010 . 2 . . . A 34 ASP HB2 . 19101 1 232 . 1 1 35 35 GLN H H 1 7.7255 0.010 . 1 . . . A 35 GLN H . 19101 1 233 . 1 1 35 35 GLN HA H 1 3.8205 0.010 . 1 . . . A 35 GLN HA . 19101 1 234 . 1 1 35 35 GLN HB2 H 1 2.2856 0.010 . 2 . . . A 35 GLN HB2 . 19101 1 235 . 1 1 35 35 GLN HG2 H 1 2.1927 0.010 . 2 . . . A 35 GLN HG2 . 19101 1 236 . 1 1 35 35 GLN HG3 H 1 1.9853 0.010 . 2 . . . A 35 GLN HG3 . 19101 1 237 . 1 1 35 35 GLN HE21 H 1 6.6942 0.010 . 2 . . . A 35 GLN HE21 . 19101 1 238 . 1 1 35 35 GLN HE22 H 1 6.1734 0.010 . 2 . . . A 35 GLN HE22 . 19101 1 239 . 1 1 36 36 ILE H H 1 8.4901 0.010 . 1 . . . A 36 ILE H . 19101 1 240 . 1 1 36 36 ILE HA H 1 3.7938 0.010 . 1 . . . A 36 ILE HA . 19101 1 241 . 1 1 36 36 ILE HB H 1 2.1108 0.010 . 1 . . . A 36 ILE HB . 19101 1 242 . 1 1 36 36 ILE HG12 H 1 2.3171 0.010 . 2 . . . A 36 ILE HG12 . 19101 1 243 . 1 1 36 36 ILE HG13 H 1 0.9543 0.010 . 2 . . . A 36 ILE HG13 . 19101 1 244 . 1 1 36 36 ILE HG21 H 1 1.0620 0.010 . 1 . . . A 36 ILE HG21 . 19101 1 245 . 1 1 36 36 ILE HG22 H 1 1.0620 0.010 . 1 . . . A 36 ILE HG22 . 19101 1 246 . 1 1 36 36 ILE HG23 H 1 1.0620 0.010 . 1 . . . A 36 ILE HG23 . 19101 1 247 . 1 1 36 36 ILE HD11 H 1 0.8300 0.010 . 1 . . . A 36 ILE HD11 . 19101 1 248 . 1 1 36 36 ILE HD12 H 1 0.8300 0.010 . 1 . . . A 36 ILE HD12 . 19101 1 249 . 1 1 36 36 ILE HD13 H 1 0.8300 0.010 . 1 . . . A 36 ILE HD13 . 19101 1 250 . 1 1 37 37 GLU H H 1 9.1793 0.010 . 1 . . . A 37 GLU H . 19101 1 251 . 1 1 37 37 GLU HA H 1 4.0333 0.010 . 1 . . . A 37 GLU HA . 19101 1 252 . 1 1 37 37 GLU HB2 H 1 2.4121 0.010 . 2 . . . A 37 GLU HB2 . 19101 1 253 . 1 1 37 37 GLU HB3 H 1 2.2813 0.010 . 2 . . . A 37 GLU HB3 . 19101 1 254 . 1 1 37 37 GLU HG2 H 1 2.9910 0.010 . 2 . . . A 37 GLU HG2 . 19101 1 255 . 1 1 38 38 LYS H H 1 8.0454 0.010 . 1 . . . A 38 LYS H . 19101 1 256 . 1 1 38 38 LYS HA H 1 3.9717 0.010 . 1 . . . A 38 LYS HA . 19101 1 257 . 1 1 38 38 LYS HB2 H 1 1.8985 0.010 . 2 . . . A 38 LYS HB2 . 19101 1 258 . 1 1 38 38 LYS HB3 H 1 1.7640 0.010 . 2 . . . A 38 LYS HB3 . 19101 1 259 . 1 1 38 38 LYS HG2 H 1 1.5847 0.010 . 2 . . . A 38 LYS HG2 . 19101 1 260 . 1 1 38 38 LYS HG3 H 1 1.4386 0.010 . 2 . . . A 38 LYS HG3 . 19101 1 261 . 1 1 38 38 LYS HD2 H 1 1.6027 0.010 . 2 . . . A 38 LYS HD2 . 19101 1 262 . 1 1 38 38 LYS HE2 H 1 2.9430 0.010 . 2 . . . A 38 LYS HE2 . 19101 1 263 . 1 1 39 39 TRP H H 1 7.7629 0.010 . 1 . . . A 39 TRP H . 19101 1 264 . 1 1 39 39 TRP HA H 1 3.9133 0.010 . 1 . . . A 39 TRP HA . 19101 1 265 . 1 1 39 39 TRP HB2 H 1 3.6625 0.010 . 2 . . . A 39 TRP HB2 . 19101 1 266 . 1 1 39 39 TRP HB3 H 1 3.3914 0.010 . 2 . . . A 39 TRP HB3 . 19101 1 267 . 1 1 39 39 TRP HD1 H 1 7.4782 0.010 . 1 . . . A 39 TRP HD1 . 19101 1 268 . 1 1 39 39 TRP HE1 H 1 10.4310 0.010 . 1 . . . A 39 TRP HE1 . 19101 1 269 . 1 1 39 39 TRP HE3 H 1 7.0197 0.010 . 1 . . . A 39 TRP HE3 . 19101 1 270 . 1 1 39 39 TRP HZ2 H 1 7.3007 0.010 . 1 . . . A 39 TRP HZ2 . 19101 1 271 . 1 1 39 39 TRP HZ3 H 1 6.1913 0.010 . 1 . . . A 39 TRP HZ3 . 19101 1 272 . 1 1 39 39 TRP HH2 H 1 6.7971 0.010 . 1 . . . A 39 TRP HH2 . 19101 1 273 . 1 1 40 40 LEU H H 1 9.1098 0.010 . 1 . . . A 40 LEU H . 19101 1 274 . 1 1 40 40 LEU HA H 1 3.6690 0.010 . 1 . . . A 40 LEU HA . 19101 1 275 . 1 1 40 40 LEU HB2 H 1 1.9378 0.010 . 2 . . . A 40 LEU HB2 . 19101 1 276 . 1 1 40 40 LEU HD11 H 1 0.9811 0.010 . 2 . . . A 40 LEU HD11 . 19101 1 277 . 1 1 40 40 LEU HD12 H 1 0.9811 0.010 . 2 . . . A 40 LEU HD12 . 19101 1 278 . 1 1 40 40 LEU HD13 H 1 0.9811 0.010 . 2 . . . A 40 LEU HD13 . 19101 1 279 . 1 1 40 40 LEU HD21 H 1 0.6137 0.010 . 2 . . . A 40 LEU HD21 . 19101 1 280 . 1 1 40 40 LEU HD22 H 1 0.6137 0.010 . 2 . . . A 40 LEU HD22 . 19101 1 281 . 1 1 40 40 LEU HD23 H 1 0.6137 0.010 . 2 . . . A 40 LEU HD23 . 19101 1 282 . 1 1 41 41 LYS H H 1 7.9768 0.010 . 1 . . . A 41 LYS H . 19101 1 283 . 1 1 41 41 LYS HA H 1 4.2328 0.010 . 1 . . . A 41 LYS HA . 19101 1 284 . 1 1 41 41 LYS HB2 H 1 2.0082 0.010 . 2 . . . A 41 LYS HB2 . 19101 1 285 . 1 1 41 41 LYS HB3 H 1 1.6705 0.010 . 2 . . . A 41 LYS HB3 . 19101 1 286 . 1 1 41 41 LYS HG2 H 1 1.8268 0.010 . 2 . . . A 41 LYS HG2 . 19101 1 287 . 1 1 41 41 LYS HG3 H 1 1.7734 0.010 . 2 . . . A 41 LYS HG3 . 19101 1 288 . 1 1 42 42 ARG H H 1 7.2287 0.010 . 1 . . . A 42 ARG H . 19101 1 289 . 1 1 42 42 ARG HA H 1 4.3314 0.010 . 1 . . . A 42 ARG HA . 19101 1 290 . 1 1 42 42 ARG HB2 H 1 1.5637 0.010 . 2 . . . A 42 ARG HB2 . 19101 1 291 . 1 1 42 42 ARG HG2 H 1 1.6455 0.010 . 2 . . . A 42 ARG HG2 . 19101 1 292 . 1 1 42 42 ARG HD2 H 1 3.0886 0.010 . 2 . . . A 42 ARG HD2 . 19101 1 293 . 1 1 42 42 ARG HE H 1 7.1552 0.010 . 1 . . . A 42 ARG HE . 19101 1 294 . 1 1 43 43 HIS H H 1 7.5949 0.010 . 1 . . . A 43 HIS H . 19101 1 295 . 1 1 43 43 HIS HA H 1 4.2474 0.010 . 1 . . . A 43 HIS HA . 19101 1 296 . 1 1 43 43 HIS HB2 H 1 3.1246 0.010 . 2 . . . A 43 HIS HB2 . 19101 1 297 . 1 1 43 43 HIS HB3 H 1 2.2571 0.010 . 2 . . . A 43 HIS HB3 . 19101 1 298 . 1 1 43 43 HIS HD1 H 1 6.9275 0.010 . 1 . . . A 43 HIS HD1 . 19101 1 299 . 1 1 43 43 HIS HE1 H 1 6.1937 0.010 . 1 . . . A 43 HIS HE1 . 19101 1 stop_ save_