data_50411 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50411 _Entry.Title ; EmrE S64V Mutant Bound to tetra(4-fluorophenyl)phosphonium at pH 5.8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-27 _Entry.Accession_date 2020-07-27 _Entry.Last_release_date 2020-07-27 _Entry.Original_release_date 2020-07-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alexander Shcherbakov . A. . 0000-0002-5728-7175 50411 2 Mei Hong . . . 0000-0001-5255-5858 50411 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50411 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 459 50411 '15N chemical shifts' 135 50411 '1H chemical shifts' 133 50411 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 . . 2021-04-13 2020-07-27 update BMRB 'update entry citation' 50411 1 . . 2020-11-30 2020-07-27 original author 'original release' 50411 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7JK8 'EmrE S64V Mutant Bound to tetra(4-fluorophenyl)phosphonium' 50411 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50411 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33420032 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and Dynamics of the Drug-Bound Bacterial Transporter EmrE in Lipid Bilayers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature Communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _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 172 _Citation.Page_last 172 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander Shcherbakov . A. . . 50411 1 2 Grant Hisao . . . . 50411 1 3 Venkata Mandala . S. . . 50411 1 4 Nathan Thomas . E. . . 50411 1 5 Mohammad Soltani . . . . 50411 1 6 E. Salter E. A. . . 50411 1 7 James Davis . H. Jr. . 50411 1 8 Katherine Henzler-Wildman . A. . . 50411 1 9 Mei Hong . . . . 50411 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50411 _Assembly.ID 1 _Assembly.Name 'Asymmetric Homodimer bound with Ligand' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The ligand is F4TPP, C24H16P1F4; tetra(4-fluorophenyl)phosphonium. phosphonium ion, with para-fluorophenyl substituents. ; _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 'EmrE S64V Mutant, A monomer' 1 $entity_1 . . yes native no no . . . 50411 1 2 'EmrE S64V Mutant, B monomer' 1 $entity_1 . . yes native no no . . . 50411 1 3 F4TPP 2 $entity_VCJ . . no native no no . . . 50411 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50411 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNPYIYLGGAILAEVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWVGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'A and B monomer both numbered 1-110; A monomer Entity_assembly.ID = 1, B monomer Entity_assembly.ID = 2.' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation S64V _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . MET . 50411 1 2 . ASN . 50411 1 3 . PRO . 50411 1 4 . TYR . 50411 1 5 . ILE . 50411 1 6 . TYR . 50411 1 7 . LEU . 50411 1 8 . GLY . 50411 1 9 . GLY . 50411 1 10 . ALA . 50411 1 11 . ILE . 50411 1 12 . LEU . 50411 1 13 . ALA . 50411 1 14 . GLU . 50411 1 15 . VAL . 50411 1 16 . ILE . 50411 1 17 . GLY . 50411 1 18 . THR . 50411 1 19 . THR . 50411 1 20 . LEU . 50411 1 21 . MET . 50411 1 22 . LYS . 50411 1 23 . PHE . 50411 1 24 . SER . 50411 1 25 . GLU . 50411 1 26 . GLY . 50411 1 27 . PHE . 50411 1 28 . THR . 50411 1 29 . ARG . 50411 1 30 . LEU . 50411 1 31 . TRP . 50411 1 32 . PRO . 50411 1 33 . SER . 50411 1 34 . VAL . 50411 1 35 . GLY . 50411 1 36 . THR . 50411 1 37 . ILE . 50411 1 38 . ILE . 50411 1 39 . CYS . 50411 1 40 . TYR . 50411 1 41 . CYS . 50411 1 42 . ALA . 50411 1 43 . SER . 50411 1 44 . PHE . 50411 1 45 . TRP . 50411 1 46 . LEU . 50411 1 47 . LEU . 50411 1 48 . ALA . 50411 1 49 . GLN . 50411 1 50 . THR . 50411 1 51 . LEU . 50411 1 52 . ALA . 50411 1 53 . TYR . 50411 1 54 . ILE . 50411 1 55 . PRO . 50411 1 56 . THR . 50411 1 57 . GLY . 50411 1 58 . ILE . 50411 1 59 . ALA . 50411 1 60 . TYR . 50411 1 61 . ALA . 50411 1 62 . ILE . 50411 1 63 . TRP . 50411 1 64 . VAL . 50411 1 65 . GLY . 50411 1 66 . VAL . 50411 1 67 . GLY . 50411 1 68 . ILE . 50411 1 69 . VAL . 50411 1 70 . LEU . 50411 1 71 . ILE . 50411 1 72 . SER . 50411 1 73 . LEU . 50411 1 74 . LEU . 50411 1 75 . SER . 50411 1 76 . TRP . 50411 1 77 . GLY . 50411 1 78 . PHE . 50411 1 79 . PHE . 50411 1 80 . GLY . 50411 1 81 . GLN . 50411 1 82 . ARG . 50411 1 83 . LEU . 50411 1 84 . ASP . 50411 1 85 . LEU . 50411 1 86 . PRO . 50411 1 87 . ALA . 50411 1 88 . ILE . 50411 1 89 . ILE . 50411 1 90 . GLY . 50411 1 91 . MET . 50411 1 92 . MET . 50411 1 93 . LEU . 50411 1 94 . ILE . 50411 1 95 . CYS . 50411 1 96 . ALA . 50411 1 97 . GLY . 50411 1 98 . VAL . 50411 1 99 . LEU . 50411 1 100 . ILE . 50411 1 101 . ILE . 50411 1 102 . ASN . 50411 1 103 . LEU . 50411 1 104 . LEU . 50411 1 105 . SER . 50411 1 106 . ARG . 50411 1 107 . SER . 50411 1 108 . THR . 50411 1 109 . PRO . 50411 1 110 . HIS . 50411 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 . MET 1 1 50411 1 . ASN 2 2 50411 1 . PRO 3 3 50411 1 . TYR 4 4 50411 1 . ILE 5 5 50411 1 . TYR 6 6 50411 1 . LEU 7 7 50411 1 . GLY 8 8 50411 1 . GLY 9 9 50411 1 . ALA 10 10 50411 1 . ILE 11 11 50411 1 . LEU 12 12 50411 1 . ALA 13 13 50411 1 . GLU 14 14 50411 1 . VAL 15 15 50411 1 . ILE 16 16 50411 1 . GLY 17 17 50411 1 . THR 18 18 50411 1 . THR 19 19 50411 1 . LEU 20 20 50411 1 . MET 21 21 50411 1 . LYS 22 22 50411 1 . PHE 23 23 50411 1 . SER 24 24 50411 1 . GLU 25 25 50411 1 . GLY 26 26 50411 1 . PHE 27 27 50411 1 . THR 28 28 50411 1 . ARG 29 29 50411 1 . LEU 30 30 50411 1 . TRP 31 31 50411 1 . PRO 32 32 50411 1 . SER 33 33 50411 1 . VAL 34 34 50411 1 . GLY 35 35 50411 1 . THR 36 36 50411 1 . ILE 37 37 50411 1 . ILE 38 38 50411 1 . CYS 39 39 50411 1 . TYR 40 40 50411 1 . CYS 41 41 50411 1 . ALA 42 42 50411 1 . SER 43 43 50411 1 . PHE 44 44 50411 1 . TRP 45 45 50411 1 . LEU 46 46 50411 1 . LEU 47 47 50411 1 . ALA 48 48 50411 1 . GLN 49 49 50411 1 . THR 50 50 50411 1 . LEU 51 51 50411 1 . ALA 52 52 50411 1 . TYR 53 53 50411 1 . ILE 54 54 50411 1 . PRO 55 55 50411 1 . THR 56 56 50411 1 . GLY 57 57 50411 1 . ILE 58 58 50411 1 . ALA 59 59 50411 1 . TYR 60 60 50411 1 . ALA 61 61 50411 1 . ILE 62 62 50411 1 . TRP 63 63 50411 1 . VAL 64 64 50411 1 . GLY 65 65 50411 1 . VAL 66 66 50411 1 . GLY 67 67 50411 1 . ILE 68 68 50411 1 . VAL 69 69 50411 1 . LEU 70 70 50411 1 . ILE 71 71 50411 1 . SER 72 72 50411 1 . LEU 73 73 50411 1 . LEU 74 74 50411 1 . SER 75 75 50411 1 . TRP 76 76 50411 1 . GLY 77 77 50411 1 . PHE 78 78 50411 1 . PHE 79 79 50411 1 . GLY 80 80 50411 1 . GLN 81 81 50411 1 . ARG 82 82 50411 1 . LEU 83 83 50411 1 . ASP 84 84 50411 1 . LEU 85 85 50411 1 . PRO 86 86 50411 1 . ALA 87 87 50411 1 . ILE 88 88 50411 1 . ILE 89 89 50411 1 . GLY 90 90 50411 1 . MET 91 91 50411 1 . MET 92 92 50411 1 . LEU 93 93 50411 1 . ILE 94 94 50411 1 . CYS 95 95 50411 1 . ALA 96 96 50411 1 . GLY 97 97 50411 1 . VAL 98 98 50411 1 . LEU 99 99 50411 1 . ILE 100 100 50411 1 . ILE 101 101 50411 1 . ASN 102 102 50411 1 . LEU 103 103 50411 1 . LEU 104 104 50411 1 . SER 105 105 50411 1 . ARG 106 106 50411 1 . SER 107 107 50411 1 . THR 108 108 50411 1 . PRO 109 109 50411 1 . HIS 110 110 50411 1 stop_ save_ save_entity_VCJ _Entity.Sf_category entity _Entity.Sf_framecode entity_VCJ _Entity.Entry_ID 50411 _Entity.ID 2 _Entity.BMRB_code VCJ _Entity.Name tetrakis(4-fluorophenyl)phosphanium _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID VCJ _Entity.Nonpolymer_comp_label $chem_comp_VCJ _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 411.351 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID tetrakis(4-fluorophenyl)phosphanium BMRB 50411 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID tetrakis(4-fluorophenyl)phosphanium BMRB 50411 2 VCJ 'Three letter code' 50411 2 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 VCJ $chem_comp_VCJ 50411 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50411 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50411 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50411 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET15b . . . 50411 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_VCJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_VCJ _Chem_comp.Entry_ID 50411 _Chem_comp.ID VCJ _Chem_comp.Provenance PDB _Chem_comp.Name tetrakis(4-fluorophenyl)phosphanium _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code VCJ _Chem_comp.PDB_code VCJ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-28 _Chem_comp.Modified_date 2020-07-28 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code VCJ _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C24H16F4P/c25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24/h1-16H/q+1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C24 H16 F4 P' _Chem_comp.Formula_weight 411.351 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 7JK8 _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 BHXRYKOELHRJEJ-UHFFFAOYSA-N InChIKey InChI 1.03 50411 VCJ Fc1ccc(cc1)[P+](c2ccc(F)cc2)(c3ccc(F)cc3)c4ccc(F)cc4 SMILES CACTVS 3.385 50411 VCJ Fc1ccc(cc1)[P+](c2ccc(F)cc2)(c3ccc(F)cc3)c4ccc(F)cc4 SMILES_CANONICAL CACTVS 3.385 50411 VCJ InChI=1S/C24H16F4P/c25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24/h1-16H/q+1 InChI InChI 1.03 50411 VCJ c1c(ccc(c1)F)[P+](c2ccc(cc2)F)(c3ccc(F)cc3)c4ccc(cc4)F SMILES ACDLabs 12.01 50411 VCJ c1cc(ccc1F)[P+](c2ccc(cc2)F)(c3ccc(cc3)F)c4ccc(cc4)F SMILES 'OpenEye OEToolkits' 2.0.7 50411 VCJ c1cc(ccc1F)[P+](c2ccc(cc2)F)(c3ccc(cc3)F)c4ccc(cc4)F SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 50411 VCJ 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 tetrakis(4-fluorophenyl)phosphanium 'SYSTEMATIC NAME' ACDLabs 12.01 50411 VCJ tetrakis(4-fluorophenyl)phosphanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 50411 VCJ 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 C2 C2 C2 C1 . C . . N 0 . . . 1 yes no . . . . 94.057 . 94.409 . 27.020 . -0.426 2.621 0.813 1 . 50411 VCJ C5 C5 C5 C2 . C . . N 0 . . . 1 yes no . . . . 94.283 . 92.488 . 24.997 . -2.663 2.977 -0.775 2 . 50411 VCJ C4 C4 C4 C3 . C . . N 0 . . . 1 yes no . . . . 93.819 . 93.765 . 24.717 . -2.215 4.010 0.032 3 . 50411 VCJ C6 C6 C6 C4 . C . . N 0 . . . 1 yes no . . . . 94.616 . 92.151 . 26.316 . -1.990 1.770 -0.789 4 . 50411 VCJ C7 C7 C7 C5 . C . . N 0 . . . 1 yes no . . . . 96.651 . 92.597 . 29.399 . -1.175 -1.333 -0.362 5 . 50411 VCJ P1 P1 P1 P1 . P . . N 1 . . . 1 no no . . . . 94.834 . 92.632 . 29.117 . 0.000 0.002 -0.003 6 . 50411 VCJ C1 C1 C1 C6 . C . . N 0 . . . 1 yes no . . . . 94.496 . 93.103 . 27.374 . -0.875 1.590 0.008 7 . 50411 VCJ C3 C3 C3 C7 . C . . N 0 . . . 1 yes no . . . . 93.700 . 94.726 . 25.704 . -1.095 3.830 0.826 8 . 50411 VCJ C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 97.616 . 92.496 . 28.357 . -0.807 -2.371 -1.197 9 . 50411 VCJ C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 98.980 . 92.369 . 28.648 . -1.699 -3.392 -1.467 10 . 50411 VCJ C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 99.390 . 92.340 . 29.972 . -2.962 -3.374 -0.900 11 . 50411 VCJ C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 98.494 . 92.455 . 31.022 . -3.329 -2.334 -0.063 12 . 50411 VCJ C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 97.133 . 92.594 . 30.742 . -2.435 -1.315 0.205 13 . 50411 VCJ C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 94.094 . 93.872 . 30.275 . 0.760 -0.281 1.620 14 . 50411 VCJ C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 92.894 . 93.710 . 31.027 . 0.102 -1.045 2.566 15 . 50411 VCJ C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 92.474 . 94.680 . 31.953 . 0.680 -1.262 3.803 16 . 50411 VCJ C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 93.242 . 95.822 . 32.141 . 1.918 -0.714 4.094 17 . 50411 VCJ C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 94.413 . 96.031 . 31.435 . 2.575 0.051 3.145 18 . 50411 VCJ C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 94.826 . 95.079 . 30.497 . 1.998 0.262 1.908 19 . 50411 VCJ C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 94.172 . 90.942 . 29.426 . 1.290 0.031 -1.277 20 . 50411 VCJ C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 95.013 . 89.927 . 29.978 . 1.219 0.946 -2.311 21 . 50411 VCJ C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 94.598 . 88.593 . 30.046 . 2.202 0.969 -3.283 22 . 50411 VCJ C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 93.340 . 88.248 . 29.582 . 3.258 0.075 -3.220 23 . 50411 VCJ C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 92.463 . 89.200 . 29.084 . 3.328 -0.841 -2.184 24 . 50411 VCJ C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 92.870 . 90.540 . 29.008 . 2.347 -0.859 -1.211 25 . 50411 VCJ F13 F13 F13 F1 . F . . N 0 . . . 1 no no . . . . 92.834 . 96.768 . 33.026 . 2.484 -0.924 5.303 26 . 50411 VCJ F18 F18 F18 F2 . F . . N 0 . . . 1 no no . . . . 92.974 . 86.940 . 29.602 . 4.219 0.097 -4.170 27 . 50411 VCJ F3 F3 F3 F3 . F . . N 0 . . . 1 no no . . . . 93.484 . 94.090 . 23.442 . -2.872 5.190 0.047 28 . 50411 VCJ F8 F8 F8 F4 . F . . N 0 . . . 1 no no . . . . 100.712 . 92.223 . 30.246 . -3.835 -4.371 -1.163 29 . 50411 VCJ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 93.998 . 95.172 . 27.782 . 0.444 2.479 1.436 30 . 50411 VCJ H3 H3 H3 H2 . H . . N 0 . . . 1 no no . . . . 94.387 . 91.760 . 24.206 . -3.534 3.117 -1.397 31 . 50411 VCJ H4 H4 H4 H3 . H . . N 0 . . . 1 no no . . . . 94.969 . 91.154 . 26.536 . -2.340 0.965 -1.418 32 . 50411 VCJ H2 H2 H2 H4 . H . . N 0 . . . 1 no no . . . . 93.335 . 95.713 . 25.462 . -0.744 4.635 1.455 33 . 50411 VCJ H13 H13 H13 H5 . H . . N 0 . . . 1 no no . . . . 97.291 . 92.518 . 27.327 . 0.179 -2.385 -1.640 34 . 50411 VCJ H14 H14 H14 H6 . H . . N 0 . . . 1 no no . . . . 99.704 . 92.295 . 27.850 . -1.411 -4.202 -2.120 35 . 50411 VCJ H15 H15 H15 H7 . H . . N 0 . . . 1 no no . . . . 98.843 . 92.437 . 32.044 . -4.314 -2.319 0.380 36 . 50411 VCJ H16 H16 H16 H8 . H . . N 0 . . . 1 no no . . . . 96.432 . 92.701 . 31.557 . -2.720 -0.506 0.861 37 . 50411 VCJ H5 H5 H5 H9 . H . . N 0 . . . 1 no no . . . . 92.295 . 92.823 . 30.882 . -0.863 -1.473 2.340 38 . 50411 VCJ H6 H6 H6 H10 . H . . N 0 . . . 1 no no . . . . 91.562 . 94.539 . 32.514 . 0.167 -1.859 4.542 39 . 50411 VCJ H7 H7 H7 H11 . H . . N 0 . . . 1 no no . . . . 95.002 . 96.920 . 31.606 . 3.540 0.480 3.371 40 . 50411 VCJ H8 H8 H8 H12 . H . . N 0 . . . 1 no no . . . . 95.723 . 95.261 . 29.924 . 2.512 0.855 1.166 41 . 50411 VCJ H9 H9 H9 H13 . H . . N 0 . . . 1 no no . . . . 95.990 . 90.196 . 30.351 . 0.396 1.642 -2.360 42 . 50411 VCJ H10 H10 H10 H14 . H . . N 0 . . . 1 no no . . . . 95.253 . 87.839 . 30.457 . 2.147 1.684 -4.090 43 . 50411 VCJ H11 H11 H11 H15 . H . . N 0 . . . 1 no no . . . . 91.475 . 88.912 . 28.757 . 4.151 -1.538 -2.135 44 . 50411 VCJ H12 H12 H12 H16 . H . . N 0 . . . 1 no no . . . . 92.184 . 91.281 . 28.626 . 2.401 -1.573 -0.403 45 . 50411 VCJ 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 F3 C4 no N 1 . 50411 VCJ 2 . DOUB C4 C5 yes N 2 . 50411 VCJ 3 . SING C4 C3 yes N 3 . 50411 VCJ 4 . SING C5 C6 yes N 4 . 50411 VCJ 5 . DOUB C3 C2 yes N 5 . 50411 VCJ 6 . DOUB C6 C1 yes N 6 . 50411 VCJ 7 . SING C2 C1 yes N 7 . 50411 VCJ 8 . SING C1 P1 no N 8 . 50411 VCJ 9 . DOUB C8 C9 yes N 9 . 50411 VCJ 10 . SING C8 C7 yes N 10 . 50411 VCJ 11 . SING C9 C10 yes N 11 . 50411 VCJ 12 . DOUB C24 C23 yes N 12 . 50411 VCJ 13 . SING C24 C19 yes N 13 . 50411 VCJ 14 . SING C23 C22 yes N 14 . 50411 VCJ 15 . SING P1 C7 no N 15 . 50411 VCJ 16 . SING P1 C19 no N 16 . 50411 VCJ 17 . SING P1 C13 no N 17 . 50411 VCJ 18 . DOUB C7 C12 yes N 18 . 50411 VCJ 19 . DOUB C19 C20 yes N 19 . 50411 VCJ 20 . SING C22 F18 no N 20 . 50411 VCJ 21 . DOUB C22 C21 yes N 21 . 50411 VCJ 22 . SING C10 F8 no N 22 . 50411 VCJ 23 . DOUB C10 C11 yes N 23 . 50411 VCJ 24 . SING C20 C21 yes N 24 . 50411 VCJ 25 . DOUB C13 C18 yes N 25 . 50411 VCJ 26 . SING C13 C14 yes N 26 . 50411 VCJ 27 . SING C18 C17 yes N 27 . 50411 VCJ 28 . SING C12 C11 yes N 28 . 50411 VCJ 29 . DOUB C14 C15 yes N 29 . 50411 VCJ 30 . DOUB C17 C16 yes N 30 . 50411 VCJ 31 . SING C15 C16 yes N 31 . 50411 VCJ 32 . SING C16 F13 no N 32 . 50411 VCJ 33 . SING C2 H1 no N 33 . 50411 VCJ 34 . SING C5 H3 no N 34 . 50411 VCJ 35 . SING C6 H4 no N 35 . 50411 VCJ 36 . SING C3 H2 no N 36 . 50411 VCJ 37 . SING C8 H13 no N 37 . 50411 VCJ 38 . SING C9 H14 no N 38 . 50411 VCJ 39 . SING C11 H15 no N 39 . 50411 VCJ 40 . SING C12 H16 no N 40 . 50411 VCJ 41 . SING C14 H5 no N 41 . 50411 VCJ 42 . SING C15 H6 no N 42 . 50411 VCJ 43 . SING C17 H7 no N 43 . 50411 VCJ 44 . SING C18 H8 no N 44 . 50411 VCJ 45 . SING C20 H9 no N 45 . 50411 VCJ 46 . SING C21 H10 no N 46 . 50411 VCJ 47 . SING C23 H11 no N 47 . 50411 VCJ 48 . SING C24 H12 no N 48 . 50411 VCJ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50411 _Sample.ID 1 _Sample.Name CHN-S64V-EmrE-F4TPP-1:25PL _Sample.Type liposome _Sample.Sub_type . _Sample.Details 'U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:25 P:L ratio.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'aqueous buffer' _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 EmrE-S64V '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.26 . . mg/uL . . . . 50411 1 2 F4TPP 'natural abundance' . . . . . . 9.5 . . ug/uL . . . . 50411 1 3 DMPC 'natural abundance' . . . . . . 0.41 . . mg/uL . . . . 50411 1 4 MES 'natural abundance' . . . . . . 50 . . mM . . . . 50411 1 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50411 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50411 _Sample.ID 2 _Sample.Name CDN-S64V-EmrE-F4TPP-1:25PL _Sample.Type liposome _Sample.Sub_type . _Sample.Details 'U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'aqueous buffer' _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 EmrE-S64V '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.27 . . mg/uL . . . . 50411 2 2 F4TPP 'natural abundance' . . . . . . 9.5 . . ug/uL . . . . 50411 2 3 d54-DMPC '[U-99% 2H]' . . . . . . 0.44 . . mg/uL . . . . 50411 2 4 MES 'natural abundance' . . . . . . 50 . . mM . . . . 50411 2 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50411 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50411 _Sample.ID 3 _Sample.Name CHN-S64V-EmrE-F4TPP-1:50PL _Sample.Type liposome _Sample.Sub_type . _Sample.Details 'U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:50 P:L ratio.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'aqueous buffer' _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 EmrE-S64V '[U-99% 15N]' . . 1 $entity_1 . . 0.13 . . mg/uL . . . . 50411 3 2 F4TPP 'natural abundance' . . . . . . 5.4 . . ug/uL . . . . 50411 3 3 DMPC 'natural abundance' . . . . . . 0.46 . . mg/uL . . . . 50411 3 4 MES 'natural abundance' . . . . . . 50 . . mM . . . . 50411 3 5 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50411 3 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 50411 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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 'ionic strength' 0.07 . M 50411 1 pH 5.8 . pH 50411 1 pressure 1 . atm 50411 1 temperature 285 . K 50411 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50411 _Software.ID 1 _Software.Type . _Software.Name HADDOCK _Software.Version 'Webserver 2.4' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 50411 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50411 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1-4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50411 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50411 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version '1.414, 1.470' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50411 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50411 _Software.ID 4 _Software.Type . _Software.Name GROMACS _Software.Version 2019.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 50411 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50411 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR_spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50411 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name NMR_spectrometer_2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50411 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name NMR_spectrometer_3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50411 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D solid-state hCANH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50411 1 2 '3D solid-state hCONH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50411 1 3 '3D solid-state hCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50411 1 4 '3D solid-state hCO(CA)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50411 1 5 '2D CC CORD' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50411 1 6 '3D NCACX' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50411 1 7 '1D 19F' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50411 1 8 '2D FF Exchange' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50411 1 9 '19F-13C Double-Quantum Cross Polarization' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50411 1 10 '2D solid-state hNH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50411 1 11 '1D 13C-19F REDOR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50411 1 12 '2D hNH-resolved 1H-19F REDOR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50411 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50411 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site Cloud _Computing_platform.Site_reference_ID . _Computing_platform.Details 'Used for GROMACS and SIMPSON simulations' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50411 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane carbon . . . . ppm 40.48 external direct 1.0 . . . . . 50411 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0 . . . . . 50411 1 N 15 NAV nitrogen . . . . ppm 122.00 external direct 1.0 . . . . . 50411 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50411 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'EmrE S64V Solid State Chemical Shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 Linewidth _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 '3D solid-state hCANH' . . . 50411 1 2 '3D solid-state hCONH' . . . 50411 1 3 '3D solid-state hCA(CO)NH' . . . 50411 1 4 '3D solid-state hCO(CA)NH' . . . 50411 1 5 '2D CC CORD' . . . 50411 1 6 '3D NCACX' . . . 50411 1 10 '2D solid-state hNH' . . . 50411 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 2 $software_2 . . 50411 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 PRO C C 13 177.689 0 . 1 . . . . . 3 PRO C . 50411 1 2 . 1 . 1 3 3 PRO CA C 13 64.223 0 . 1 . . . . . 3 PRO CA . 50411 1 3 . 1 . 1 4 4 TYR H H 1 7.866 0.01 . 1 . . . . . 4 TYR H . 50411 1 4 . 1 . 1 4 4 TYR C C 13 178.12 0.07 . 1 . . . . . 4 TYR C . 50411 1 5 . 1 . 1 4 4 TYR CA C 13 62.106 0.14 . 1 . . . . . 4 TYR CA . 50411 1 6 . 1 . 1 4 4 TYR CB C 13 36.544 0 . 1 . . . . . 4 TYR CB . 50411 1 7 . 1 . 1 4 4 TYR N N 15 115.739 0.25 . 1 . . . . . 4 TYR N . 50411 1 8 . 1 . 1 5 5 ILE H H 1 7.66 0.02 . 1 . . . . . 5 ILE H . 50411 1 9 . 1 . 1 5 5 ILE C C 13 177.958 0.03 . 1 . . . . . 5 ILE C . 50411 1 10 . 1 . 1 5 5 ILE CA C 13 64.432 0.01 . 1 . . . . . 5 ILE CA . 50411 1 11 . 1 . 1 5 5 ILE CB C 13 36.743 0 . 1 . . . . . 5 ILE CB . 50411 1 12 . 1 . 1 5 5 ILE N N 15 120 0.06 . 1 . . . . . 5 ILE N . 50411 1 13 . 1 . 1 6 6 TYR H H 1 6.161 0.02 . 1 . . . . . 6 TYR H . 50411 1 14 . 1 . 1 6 6 TYR C C 13 177.965 0 . 1 . . . . . 6 TYR C . 50411 1 15 . 1 . 1 6 6 TYR CA C 13 60.393 0.15 . 1 . . . . . 6 TYR CA . 50411 1 16 . 1 . 1 6 6 TYR CB C 13 37.91 0 . 1 . . . . . 6 TYR CB . 50411 1 17 . 1 . 1 6 6 TYR CE1 C 13 117.601 0 . 1 . . . . . 6 TYR CE1 . 50411 1 18 . 1 . 1 6 6 TYR N N 15 116.843 0.11 . 1 . . . . . 6 TYR N . 50411 1 19 . 1 . 1 7 7 LEU C C 13 177.892 0 . 1 . . . . . 7 LEU C . 50411 1 20 . 1 . 1 7 7 LEU CA C 13 57.22 0 . 1 . . . . . 7 LEU CA . 50411 1 21 . 1 . 1 8 8 GLY H H 1 8.191 0.02 . 1 . . . . . 8 GLY H . 50411 1 22 . 1 . 1 8 8 GLY C C 13 174.921 0 . 1 . . . . . 8 GLY C . 50411 1 23 . 1 . 1 8 8 GLY CA C 13 47.468 0.21 . 1 . . . . . 8 GLY CA . 50411 1 24 . 1 . 1 8 8 GLY N N 15 104.195 0.08 . 1 . . . . . 8 GLY N . 50411 1 25 . 1 . 1 9 9 GLY H H 1 7.944 0.01 . 1 . . . . . 9 GLY H . 50411 1 26 . 1 . 1 9 9 GLY C C 13 173.35 0.01 . 1 . . . . . 9 GLY C . 50411 1 27 . 1 . 1 9 9 GLY CA C 13 47.854 0.07 . 1 . . . . . 9 GLY CA . 50411 1 28 . 1 . 1 9 9 GLY N N 15 106.634 0.1 . 1 . . . . . 9 GLY N . 50411 1 29 . 1 . 1 10 10 ALA H H 1 8.224 0.02 . 1 . . . . . 10 ALA H . 50411 1 30 . 1 . 1 10 10 ALA C C 13 180.141 0.05 . 1 . . . . . 10 ALA C . 50411 1 31 . 1 . 1 10 10 ALA CA C 13 55.36 0.1 . 1 . . . . . 10 ALA CA . 50411 1 32 . 1 . 1 10 10 ALA CB C 13 17.431 0 . 1 . . . . . 10 ALA CB . 50411 1 33 . 1 . 1 10 10 ALA N N 15 125.423 0.09 . 1 . . . . . 10 ALA N . 50411 1 34 . 1 . 1 11 11 ILE H H 1 7.326 0.01 . 1 . . . . . 11 ILE H . 50411 1 35 . 1 . 1 11 11 ILE C C 13 177.317 0.11 . 1 . . . . . 11 ILE C . 50411 1 36 . 1 . 1 11 11 ILE CA C 13 64.39 0.16 . 1 . . . . . 11 ILE CA . 50411 1 37 . 1 . 1 11 11 ILE CB C 13 36.666 0 . 1 . . . . . 11 ILE CB . 50411 1 38 . 1 . 1 11 11 ILE CG1 C 13 28.735 0 . 1 . . . . . 11 ILE CG1 . 50411 1 39 . 1 . 1 11 11 ILE CG2 C 13 17.052 0 . 1 . . . . . 11 ILE CG2 . 50411 1 40 . 1 . 1 11 11 ILE CD1 C 13 12.554 0 . 1 . . . . . 11 ILE CD1 . 50411 1 41 . 1 . 1 11 11 ILE N N 15 119.091 0.05 . 1 . . . . . 11 ILE N . 50411 1 42 . 1 . 1 12 12 LEU H H 1 7.477 0.01 . 1 . . . . . 12 LEU H . 50411 1 43 . 1 . 1 12 12 LEU C C 13 177.699 0.05 . 1 . . . . . 12 LEU C . 50411 1 44 . 1 . 1 12 12 LEU CA C 13 57.351 0.07 . 1 . . . . . 12 LEU CA . 50411 1 45 . 1 . 1 12 12 LEU CB C 13 41.529 0 . 1 . . . . . 12 LEU CB . 50411 1 46 . 1 . 1 12 12 LEU N N 15 117.408 0.09 . 1 . . . . . 12 LEU N . 50411 1 47 . 1 . 1 13 13 ALA H H 1 8.237 0.01 . 1 . . . . . 13 ALA H . 50411 1 48 . 1 . 1 13 13 ALA C C 13 179.324 0.24 . 1 . . . . . 13 ALA C . 50411 1 49 . 1 . 1 13 13 ALA CA C 13 55.278 0.14 . 1 . . . . . 13 ALA CA . 50411 1 50 . 1 . 1 13 13 ALA CB C 13 18.831 0.02 . 1 . . . . . 13 ALA CB . 50411 1 51 . 1 . 1 13 13 ALA N N 15 117.463 0.1 . 1 . . . . . 13 ALA N . 50411 1 52 . 1 . 1 14 14 GLU H H 1 7.497 0.01 . 1 . . . . . 14 GLU H . 50411 1 53 . 1 . 1 14 14 GLU C C 13 177.58 0.32 . 1 . . . . . 14 GLU C . 50411 1 54 . 1 . 1 14 14 GLU CA C 13 61.056 0.09 . 1 . . . . . 14 GLU CA . 50411 1 55 . 1 . 1 14 14 GLU CB C 13 30.27 0 . 1 . . . . . 14 GLU CB . 50411 1 56 . 1 . 1 14 14 GLU CG C 13 35.931 0 . 1 . . . . . 14 GLU CG . 50411 1 57 . 1 . 1 14 14 GLU CD C 13 179.5 0 . 1 . . . . . 14 GLU CD . 50411 1 58 . 1 . 1 14 14 GLU N N 15 117.998 0.21 . 1 . . . . . 14 GLU N . 50411 1 59 . 1 . 1 15 15 VAL H H 1 8.514 0.01 . 1 . . . . . 15 VAL H . 50411 1 60 . 1 . 1 15 15 VAL C C 13 180.776 0.07 . 1 . . . . . 15 VAL C . 50411 1 61 . 1 . 1 15 15 VAL CA C 13 65.419 0.11 . 1 . . . . . 15 VAL CA . 50411 1 62 . 1 . 1 15 15 VAL N N 15 114.341 0.1 . 1 . . . . . 15 VAL N . 50411 1 63 . 1 . 1 16 16 ILE H H 1 7.881 0.02 . 1 . . . . . 16 ILE H . 50411 1 64 . 1 . 1 16 16 ILE C C 13 177.851 0.15 . 1 . . . . . 16 ILE C . 50411 1 65 . 1 . 1 16 16 ILE CA C 13 65.59 0.1 . 1 . . . . . 16 ILE CA . 50411 1 66 . 1 . 1 16 16 ILE CB C 13 36.716 0 . 1 . . . . . 16 ILE CB . 50411 1 67 . 1 . 1 16 16 ILE CG1 C 13 28.707 0 . 1 . . . . . 16 ILE CG1 . 50411 1 68 . 1 . 1 16 16 ILE CG2 C 13 17.447 0 . 1 . . . . . 16 ILE CG2 . 50411 1 69 . 1 . 1 16 16 ILE N N 15 122.13 0.16 . 1 . . . . . 16 ILE N . 50411 1 70 . 1 . 1 17 17 GLY H H 1 8.275 0.03 . 1 . . . . . 17 GLY H . 50411 1 71 . 1 . 1 17 17 GLY C C 13 175.392 0.03 . 1 . . . . . 17 GLY C . 50411 1 72 . 1 . 1 17 17 GLY CA C 13 48.224 0.08 . 1 . . . . . 17 GLY CA . 50411 1 73 . 1 . 1 17 17 GLY N N 15 111.228 0.05 . 1 . . . . . 17 GLY N . 50411 1 74 . 1 . 1 18 18 THR H H 1 10.386 0.02 . 1 . . . . . 18 THR H . 50411 1 75 . 1 . 1 18 18 THR C C 13 176.282 0.18 . 1 . . . . . 18 THR C . 50411 1 76 . 1 . 1 18 18 THR CA C 13 65.784 0.11 . 1 . . . . . 18 THR CA . 50411 1 77 . 1 . 1 18 18 THR CB C 13 67.628 0 . 1 . . . . . 18 THR CB . 50411 1 78 . 1 . 1 18 18 THR CG2 C 13 23.258 0 . 1 . . . . . 18 THR CG . 50411 1 79 . 1 . 1 18 18 THR N N 15 123.509 0.16 . 1 . . . . . 18 THR N . 50411 1 80 . 1 . 1 19 19 THR H H 1 7.455 0.01 . 1 . . . . . 19 THR H . 50411 1 81 . 1 . 1 19 19 THR C C 13 177.041 0.08 . 1 . . . . . 19 THR C . 50411 1 82 . 1 . 1 19 19 THR CA C 13 67.518 0.1 . 1 . . . . . 19 THR CA . 50411 1 83 . 1 . 1 19 19 THR CG2 C 13 20.699 0 . 1 . . . . . 19 THR CG . 50411 1 84 . 1 . 1 19 19 THR N N 15 120.807 0.22 . 1 . . . . . 19 THR N . 50411 1 85 . 1 . 1 20 20 LEU H H 1 8.423 0.02 . 1 . . . . . 20 LEU H . 50411 1 86 . 1 . 1 20 20 LEU C C 13 178.635 0.03 . 1 . . . . . 20 LEU C . 50411 1 87 . 1 . 1 20 20 LEU CA C 13 58.088 0.06 . 1 . . . . . 20 LEU CA . 50411 1 88 . 1 . 1 20 20 LEU N N 15 121.662 0.13 . 1 . . . . . 20 LEU N . 50411 1 89 . 1 . 1 21 21 MET H H 1 8.454 0.02 . 1 . . . . . 21 MET H . 50411 1 90 . 1 . 1 21 21 MET C C 13 181.803 0.22 . 1 . . . . . 21 MET C . 50411 1 91 . 1 . 1 21 21 MET CA C 13 58.474 0.1 . 1 . . . . . 21 MET CA . 50411 1 92 . 1 . 1 21 21 MET CB C 13 31.073 0 . 1 . . . . . 21 MET CB . 50411 1 93 . 1 . 1 21 21 MET CG C 13 32.914 0 . 1 . . . . . 21 MET CG . 50411 1 94 . 1 . 1 21 21 MET N N 15 121.14 0.12 . 1 . . . . . 21 MET N . 50411 1 95 . 1 . 1 22 22 LYS H H 1 7.258 0.02 . 1 . . . . . 22 LYS H . 50411 1 96 . 1 . 1 22 22 LYS C C 13 178.721 0.01 . 1 . . . . . 22 LYS C . 50411 1 97 . 1 . 1 22 22 LYS CA C 13 59.507 0.05 . 1 . . . . . 22 LYS CA . 50411 1 98 . 1 . 1 22 22 LYS CB C 13 30.976 0 . 1 . . . . . 22 LYS CB . 50411 1 99 . 1 . 1 22 22 LYS N N 15 124.854 0.08 . 1 . . . . . 22 LYS N . 50411 1 100 . 1 . 1 23 23 PHE C C 13 176.32 0 . 1 . . . . . 23 PHE C . 50411 1 101 . 1 . 1 23 23 PHE CA C 13 59.746 0 . 1 . . . . . 23 PHE CA . 50411 1 102 . 1 . 1 24 24 SER H H 1 7.726 0.01 . 1 . . . . . 24 SER H . 50411 1 103 . 1 . 1 24 24 SER C C 13 173.344 0.03 . 1 . . . . . 24 SER C . 50411 1 104 . 1 . 1 24 24 SER CA C 13 60.43 0.15 . 1 . . . . . 24 SER CA . 50411 1 105 . 1 . 1 24 24 SER CB C 13 63.881 0 . 1 . . . . . 24 SER CB . 50411 1 106 . 1 . 1 24 24 SER N N 15 113.008 0.16 . 1 . . . . . 24 SER N . 50411 1 107 . 1 . 1 25 25 GLU H H 1 7.376 0.01 . 1 . . . . . 25 GLU H . 50411 1 108 . 1 . 1 25 25 GLU C C 13 177.93 0.01 . 1 . . . . . 25 GLU C . 50411 1 109 . 1 . 1 25 25 GLU CA C 13 55.928 0.11 . 1 . . . . . 25 GLU CA . 50411 1 110 . 1 . 1 25 25 GLU CB C 13 26.497 0 . 1 . . . . . 25 GLU CB . 50411 1 111 . 1 . 1 25 25 GLU CG C 13 35.571 0 . 1 . . . . . 25 GLU CG . 50411 1 112 . 1 . 1 25 25 GLU N N 15 120.285 0.1 . 1 . . . . . 25 GLU N . 50411 1 113 . 1 . 1 26 26 GLY H H 1 9.076 0.02 . 1 . . . . . 26 GLY H . 50411 1 114 . 1 . 1 26 26 GLY C C 13 175.015 0.05 . 1 . . . . . 26 GLY C . 50411 1 115 . 1 . 1 26 26 GLY CA C 13 46.2 0.19 . 1 . . . . . 26 GLY CA . 50411 1 116 . 1 . 1 26 26 GLY N N 15 111.763 0.14 . 1 . . . . . 26 GLY N . 50411 1 117 . 1 . 1 27 27 PHE H H 1 7.731 0.03 . 1 . . . . . 27 PHE H . 50411 1 118 . 1 . 1 27 27 PHE C C 13 173.666 0.05 . 1 . . . . . 27 PHE C . 50411 1 119 . 1 . 1 27 27 PHE CA C 13 60.154 0 . 1 . . . . . 27 PHE CA . 50411 1 120 . 1 . 1 27 27 PHE N N 15 112.84 0.09 . 1 . . . . . 27 PHE N . 50411 1 121 . 1 . 1 28 28 THR H H 1 7.256 0.07 . 1 . . . . . 28 THR H . 50411 1 122 . 1 . 1 28 28 THR C C 13 174.942 0.09 . 1 . . . . . 28 THR C . 50411 1 123 . 1 . 1 28 28 THR CA C 13 61.688 0.11 . 1 . . . . . 28 THR CA . 50411 1 124 . 1 . 1 28 28 THR CB C 13 70.314 0.02 . 1 . . . . . 28 THR CB . 50411 1 125 . 1 . 1 28 28 THR CG2 C 13 20.965 0 . 1 . . . . . 28 THR CG . 50411 1 126 . 1 . 1 28 28 THR N N 15 100.945 0.06 . 1 . . . . . 28 THR N . 50411 1 127 . 1 . 1 29 29 ARG H H 1 7.164 0.02 . 1 . . . . . 29 ARG H . 50411 1 128 . 1 . 1 29 29 ARG C C 13 177.876 0.07 . 1 . . . . . 29 ARG C . 50411 1 129 . 1 . 1 29 29 ARG CA C 13 53.892 0.13 . 1 . . . . . 29 ARG CA . 50411 1 130 . 1 . 1 29 29 ARG CB C 13 31.202 0 . 1 . . . . . 29 ARG CB . 50411 1 131 . 1 . 1 29 29 ARG CG C 13 26.493 0 . 1 . . . . . 29 ARG CG . 50411 1 132 . 1 . 1 29 29 ARG CD C 13 42.835 0 . 1 . . . . . 29 ARG CD . 50411 1 133 . 1 . 1 29 29 ARG N N 15 118.74 0.08 . 1 . . . . . 29 ARG N . 50411 1 134 . 1 . 1 30 30 LEU H H 1 8.944 0.02 . 1 . . . . . 30 LEU H . 50411 1 135 . 1 . 1 30 30 LEU C C 13 177.035 0.05 . 1 . . . . . 30 LEU C . 50411 1 136 . 1 . 1 30 30 LEU CA C 13 59.706 0.1 . 1 . . . . . 30 LEU CA . 50411 1 137 . 1 . 1 30 30 LEU CB C 13 41.698 0 . 1 . . . . . 30 LEU CB . 50411 1 138 . 1 . 1 30 30 LEU CG C 13 26.32 0 . 1 . . . . . 30 LEU CG . 50411 1 139 . 1 . 1 30 30 LEU CD1 C 13 24.854 0 . 1 . . . . . 30 LEU CD1 . 50411 1 140 . 1 . 1 30 30 LEU CD2 C 13 22.785 0 . 1 . . . . . 30 LEU CD2 . 50411 1 141 . 1 . 1 30 30 LEU N N 15 130.377 0.15 . 1 . . . . . 30 LEU N . 50411 1 142 . 1 . 1 31 31 TRP H H 1 9.098 0.04 . 1 . . . . . 31 TRP H . 50411 1 143 . 1 . 1 31 31 TRP C C 13 177.205 0 . 1 . . . . . 31 TRP C . 50411 1 144 . 1 . 1 31 31 TRP CA C 13 61.553 0 . 1 . . . . . 31 TRP CA . 50411 1 145 . 1 . 1 31 31 TRP N N 15 118.481 0.1 . 1 . . . . . 31 TRP N . 50411 1 146 . 1 . 1 32 32 PRO C C 13 178.754 0 . 1 . . . . . 32 PRO C . 50411 1 147 . 1 . 1 33 33 SER H H 1 6.928 0.02 . 1 . . . . . 33 SER H . 50411 1 148 . 1 . 1 33 33 SER C C 13 174.95 0.27 . 1 . . . . . 33 SER C . 50411 1 149 . 1 . 1 33 33 SER CA C 13 63.984 0.06 . 1 . . . . . 33 SER CA . 50411 1 150 . 1 . 1 33 33 SER CB C 13 62.352 0 . 1 . . . . . 33 SER CB . 50411 1 151 . 1 . 1 33 33 SER N N 15 113.635 0.08 . 1 . . . . . 33 SER N . 50411 1 152 . 1 . 1 34 34 VAL H H 1 8.118 0.04 . 1 . . . . . 34 VAL H . 50411 1 153 . 1 . 1 34 34 VAL C C 13 178.103 0.02 . 1 . . . . . 34 VAL C . 50411 1 154 . 1 . 1 34 34 VAL CA C 13 66.652 0.07 . 1 . . . . . 34 VAL CA . 50411 1 155 . 1 . 1 34 34 VAL CB C 13 31.503 0 . 1 . . . . . 34 VAL CB . 50411 1 156 . 1 . 1 34 34 VAL CG1 C 13 22.66 0 . 1 . . . . . 34 VAL CG1 . 50411 1 157 . 1 . 1 34 34 VAL CG2 C 13 21.33 0 . 1 . . . . . 34 VAL CG2 . 50411 1 158 . 1 . 1 34 34 VAL N N 15 121.417 0.13 . 1 . . . . . 34 VAL N . 50411 1 159 . 1 . 1 35 35 GLY H H 1 8.421 0.02 . 1 . . . . . 35 GLY H . 50411 1 160 . 1 . 1 35 35 GLY C C 13 174.56 0.02 . 1 . . . . . 35 GLY C . 50411 1 161 . 1 . 1 35 35 GLY CA C 13 48.053 0.19 . 1 . . . . . 35 GLY CA . 50411 1 162 . 1 . 1 35 35 GLY N N 15 103.93 0.08 . 1 . . . . . 35 GLY N . 50411 1 163 . 1 . 1 36 36 THR H H 1 7.947 0.02 . 1 . . . . . 36 THR H . 50411 1 164 . 1 . 1 36 36 THR C C 13 174.928 0.13 . 1 . . . . . 36 THR C . 50411 1 165 . 1 . 1 36 36 THR CA C 13 68.661 0.1 . 1 . . . . . 36 THR CA . 50411 1 166 . 1 . 1 36 36 THR N N 15 120.462 0.11 . 1 . . . . . 36 THR N . 50411 1 167 . 1 . 1 37 37 ILE H H 1 7.342 0.02 . 1 . . . . . 37 ILE H . 50411 1 168 . 1 . 1 37 37 ILE C C 13 178.09 0.14 . 1 . . . . . 37 ILE C . 50411 1 169 . 1 . 1 37 37 ILE CA C 13 65.535 0.17 . 1 . . . . . 37 ILE CA . 50411 1 170 . 1 . 1 37 37 ILE CB C 13 38.01 0 . 1 . . . . . 37 ILE CB . 50411 1 171 . 1 . 1 37 37 ILE N N 15 118.524 0.04 . 1 . . . . . 37 ILE N . 50411 1 172 . 1 . 1 38 38 ILE H H 1 8.038 0.03 . 1 . . . . . 38 ILE H . 50411 1 173 . 1 . 1 38 38 ILE C C 13 177.881 0.38 . 1 . . . . . 38 ILE C . 50411 1 174 . 1 . 1 38 38 ILE CA C 13 65.814 0.07 . 1 . . . . . 38 ILE CA . 50411 1 175 . 1 . 1 38 38 ILE CB C 13 37.722 0 . 1 . . . . . 38 ILE CB . 50411 1 176 . 1 . 1 38 38 ILE N N 15 118.69 0.12 . 1 . . . . . 38 ILE N . 50411 1 177 . 1 . 1 39 39 CYS H H 1 7.819 0.03 . 1 . . . . . 39 CYS H . 50411 1 178 . 1 . 1 39 39 CYS C C 13 177.204 0.07 . 1 . . . . . 39 CYS C . 50411 1 179 . 1 . 1 39 39 CYS CA C 13 65.336 0.05 . 1 . . . . . 39 CYS CA . 50411 1 180 . 1 . 1 39 39 CYS CB C 13 26.316 0 . 1 . . . . . 39 CYS CB . 50411 1 181 . 1 . 1 39 39 CYS N N 15 116.055 0.2 . 1 . . . . . 39 CYS N . 50411 1 182 . 1 . 1 40 40 TYR H H 1 8.599 0.02 . 1 . . . . . 40 TYR H . 50411 1 183 . 1 . 1 40 40 TYR C C 13 178.518 0 . 1 . . . . . 40 TYR C . 50411 1 184 . 1 . 1 40 40 TYR CA C 13 57.744 0 . 1 . . . . . 40 TYR CA . 50411 1 185 . 1 . 1 40 40 TYR N N 15 119.178 0.03 . 1 . . . . . 40 TYR N . 50411 1 186 . 1 . 1 42 42 ALA C C 13 178.424 0 . 1 . . . . . 42 ALA C . 50411 1 187 . 1 . 1 42 42 ALA CA C 13 55.278 0 . 1 . . . . . 42 ALA CA . 50411 1 188 . 1 . 1 43 43 SER H H 1 8.225 0.02 . 1 . . . . . 43 SER H . 50411 1 189 . 1 . 1 43 43 SER C C 13 177.022 0.09 . 1 . . . . . 43 SER C . 50411 1 190 . 1 . 1 43 43 SER CA C 13 62.832 0.12 . 1 . . . . . 43 SER CA . 50411 1 191 . 1 . 1 43 43 SER N N 15 112.157 0.09 . 1 . . . . . 43 SER N . 50411 1 192 . 1 . 1 48 48 ALA C C 13 180.292 0 . 1 . . . . . 48 ALA C . 50411 1 193 . 1 . 1 48 48 ALA CA C 13 55.364 0 . 1 . . . . . 48 ALA CA . 50411 1 194 . 1 . 1 49 49 GLN H H 1 6.913 0.02 . 1 . . . . . 49 GLN H . 50411 1 195 . 1 . 1 49 49 GLN C C 13 177.545 0 . 1 . . . . . 49 GLN C . 50411 1 196 . 1 . 1 49 49 GLN CA C 13 55.98 0.07 . 1 . . . . . 49 GLN CA . 50411 1 197 . 1 . 1 49 49 GLN CB C 13 26.448 0 . 1 . . . . . 49 GLN CB . 50411 1 198 . 1 . 1 49 49 GLN CG C 13 31.495 0 . 1 . . . . . 49 GLN CG . 50411 1 199 . 1 . 1 49 49 GLN N N 15 113.415 0.16 . 1 . . . . . 49 GLN N . 50411 1 200 . 1 . 1 51 51 LEU C C 13 176.198 0 . 1 . . . . . 51 LEU C . 50411 1 201 . 1 . 1 51 51 LEU CA C 13 55.882 0 . 1 . . . . . 51 LEU CA . 50411 1 202 . 1 . 1 52 52 ALA H H 1 6.655 0.01 . 1 . . . . . 52 ALA H . 50411 1 203 . 1 . 1 52 52 ALA C C 13 177.804 0.19 . 1 . . . . . 52 ALA C . 50411 1 204 . 1 . 1 52 52 ALA CA C 13 53.114 0.12 . 1 . . . . . 52 ALA CA . 50411 1 205 . 1 . 1 52 52 ALA CB C 13 17.373 0.13 . 1 . . . . . 52 ALA CB . 50411 1 206 . 1 . 1 52 52 ALA N N 15 118.336 0.21 . 1 . . . . . 52 ALA N . 50411 1 207 . 1 . 1 53 53 TYR H H 1 7.241 0.03 . 1 . . . . . 53 TYR H . 50411 1 208 . 1 . 1 53 53 TYR C C 13 174.819 0.02 . 1 . . . . . 53 TYR C . 50411 1 209 . 1 . 1 53 53 TYR CA C 13 57.867 0.08 . 1 . . . . . 53 TYR CA . 50411 1 210 . 1 . 1 53 53 TYR CB C 13 42.274 0 . 1 . . . . . 53 TYR CB . 50411 1 211 . 1 . 1 53 53 TYR CG C 13 129.613 0 . 1 . . . . . 53 TYR CG . 50411 1 212 . 1 . 1 53 53 TYR CE1 C 13 118.278 0 . 1 . . . . . 53 TYR CE1 . 50411 1 213 . 1 . 1 53 53 TYR N N 15 112.428 0.15 . 1 . . . . . 53 TYR N . 50411 1 214 . 1 . 1 55 55 PRO C C 13 177.786 0 . 1 . . . . . 55 PRO C . 50411 1 215 . 1 . 1 55 55 PRO CA C 13 62.613 0 . 1 . . . . . 55 PRO CA . 50411 1 216 . 1 . 1 56 56 THR H H 1 8.231 0.01 . 1 . . . . . 56 THR H . 50411 1 217 . 1 . 1 56 56 THR C C 13 175.881 0.12 . 1 . . . . . 56 THR C . 50411 1 218 . 1 . 1 56 56 THR CA C 13 66.164 0.07 . 1 . . . . . 56 THR CA . 50411 1 219 . 1 . 1 56 56 THR CB C 13 68.313 0 . 1 . . . . . 56 THR CB . 50411 1 220 . 1 . 1 56 56 THR CG2 C 13 21.797 0 . 1 . . . . . 56 THR CG . 50411 1 221 . 1 . 1 56 56 THR N N 15 119.148 0.12 . 1 . . . . . 56 THR N . 50411 1 222 . 1 . 1 57 57 GLY H H 1 8.667 0.01 . 1 . . . . . 57 GLY H . 50411 1 223 . 1 . 1 57 57 GLY C C 13 176.007 0.02 . 1 . . . . . 57 GLY C . 50411 1 224 . 1 . 1 57 57 GLY CA C 13 46.849 0.02 . 1 . . . . . 57 GLY CA . 50411 1 225 . 1 . 1 57 57 GLY N N 15 106.834 0.04 . 1 . . . . . 57 GLY N . 50411 1 226 . 1 . 1 58 58 ILE H H 1 6.562 0.01 . 1 . . . . . 58 ILE H . 50411 1 227 . 1 . 1 58 58 ILE C C 13 177.163 0.06 . 1 . . . . . 58 ILE C . 50411 1 228 . 1 . 1 58 58 ILE CA C 13 64.271 0.09 . 1 . . . . . 58 ILE CA . 50411 1 229 . 1 . 1 58 58 ILE CB C 13 36.76 0 . 1 . . . . . 58 ILE CB . 50411 1 230 . 1 . 1 58 58 ILE CG1 C 13 28.915 0 . 1 . . . . . 58 ILE CG1 . 50411 1 231 . 1 . 1 58 58 ILE CD1 C 13 17.381 0 . 1 . . . . . 58 ILE CD1 . 50411 1 232 . 1 . 1 58 58 ILE N N 15 119.84 0.16 . 1 . . . . . 58 ILE N . 50411 1 233 . 1 . 1 59 59 ALA H H 1 7.233 0.01 . 1 . . . . . 59 ALA H . 50411 1 234 . 1 . 1 59 59 ALA C C 13 177.971 0.03 . 1 . . . . . 59 ALA C . 50411 1 235 . 1 . 1 59 59 ALA CA C 13 55.523 0.1 . 1 . . . . . 59 ALA CA . 50411 1 236 . 1 . 1 59 59 ALA N N 15 120.073 0.05 . 1 . . . . . 59 ALA N . 50411 1 237 . 1 . 1 60 60 TYR H H 1 8.574 0.02 . 1 . . . . . 60 TYR H . 50411 1 238 . 1 . 1 60 60 TYR C C 13 177.628 0.03 . 1 . . . . . 60 TYR C . 50411 1 239 . 1 . 1 60 60 TYR CA C 13 60.776 0.14 . 1 . . . . . 60 TYR CA . 50411 1 240 . 1 . 1 60 60 TYR CB C 13 37.327 0 . 1 . . . . . 60 TYR CB . 50411 1 241 . 1 . 1 60 60 TYR CG C 13 131.725 0 . 1 . . . . . 60 TYR CG . 50411 1 242 . 1 . 1 60 60 TYR N N 15 117.167 0.06 . 1 . . . . . 60 TYR N . 50411 1 243 . 1 . 1 61 61 ALA H H 1 7.711 0.03 . 1 . . . . . 61 ALA H . 50411 1 244 . 1 . 1 61 61 ALA C C 13 179.053 0.08 . 1 . . . . . 61 ALA C . 50411 1 245 . 1 . 1 61 61 ALA CA C 13 55.508 0.07 . 1 . . . . . 61 ALA CA . 50411 1 246 . 1 . 1 61 61 ALA N N 15 117.842 0.16 . 1 . . . . . 61 ALA N . 50411 1 247 . 1 . 1 62 62 ILE H H 1 7.729 0.01 . 1 . . . . . 62 ILE H . 50411 1 248 . 1 . 1 62 62 ILE C C 13 176.642 0.08 . 1 . . . . . 62 ILE C . 50411 1 249 . 1 . 1 62 62 ILE CA C 13 65.516 0.08 . 1 . . . . . 62 ILE CA . 50411 1 250 . 1 . 1 62 62 ILE CB C 13 38.199 0 . 1 . . . . . 62 ILE CB . 50411 1 251 . 1 . 1 62 62 ILE CG1 C 13 22.634 7.59 . 1 . . . . . 62 ILE CG1 . 50411 1 252 . 1 . 1 62 62 ILE CG2 C 13 17.186 0 . 1 . . . . . 62 ILE CG2 . 50411 1 253 . 1 . 1 62 62 ILE N N 15 114.655 0.12 . 1 . . . . . 62 ILE N . 50411 1 254 . 1 . 1 63 63 TRP H H 1 8.465 0.01 . 1 . . . . . 63 TRP H . 50411 1 255 . 1 . 1 63 63 TRP HE1 H 1 11.453 0 . 1 . . . . . 63 TRP HE1 . 50411 1 256 . 1 . 1 63 63 TRP C C 13 180.517 0 . 1 . . . . . 63 TRP C . 50411 1 257 . 1 . 1 63 63 TRP CA C 13 59.863 0.05 . 1 . . . . . 63 TRP CA . 50411 1 258 . 1 . 1 63 63 TRP CB C 13 28.031 0 . 1 . . . . . 63 TRP CB . 50411 1 259 . 1 . 1 63 63 TRP CG C 13 113.249 0 . 1 . . . . . 63 TRP CG . 50411 1 260 . 1 . 1 63 63 TRP N N 15 121.643 0.08 . 1 . . . . . 63 TRP N . 50411 1 261 . 1 . 1 63 63 TRP NE1 N 15 132.269 0 . 1 . . . . . 63 TRP NE1 . 50411 1 262 . 1 . 1 64 64 VAL C C 13 177.55 0 . 1 . . . . . 64 VAL C . 50411 1 263 . 1 . 1 65 65 GLY H H 1 7.692 0.03 . 1 . . . . . 65 GLY H . 50411 1 264 . 1 . 1 65 65 GLY C C 13 173.595 0 . 1 . . . . . 65 GLY C . 50411 1 265 . 1 . 1 65 65 GLY CA C 13 47.772 0 . 1 . . . . . 65 GLY CA . 50411 1 266 . 1 . 1 65 65 GLY N N 15 103.531 0.06 . 1 . . . . . 65 GLY N . 50411 1 267 . 1 . 1 66 66 VAL C C 13 178.119 0 . 1 . . . . . 66 VAL C . 50411 1 268 . 1 . 1 66 66 VAL CA C 13 65.667 0 . 1 . . . . . 66 VAL CA . 50411 1 269 . 1 . 1 67 67 GLY H H 1 9.004 0.01 . 1 . . . . . 67 GLY H . 50411 1 270 . 1 . 1 67 67 GLY C C 13 175.976 0.07 . 1 . . . . . 67 GLY C . 50411 1 271 . 1 . 1 67 67 GLY CA C 13 47.114 0.06 . 1 . . . . . 67 GLY CA . 50411 1 272 . 1 . 1 67 67 GLY N N 15 110.106 0.04 . 1 . . . . . 67 GLY N . 50411 1 273 . 1 . 1 68 68 ILE H H 1 8.214 0.01 . 1 . . . . . 68 ILE H . 50411 1 274 . 1 . 1 68 68 ILE C C 13 179.088 0 . 1 . . . . . 68 ILE C . 50411 1 275 . 1 . 1 68 68 ILE CA C 13 65.632 0 . 1 . . . . . 68 ILE CA . 50411 1 276 . 1 . 1 68 68 ILE CB C 13 37.938 0 . 1 . . . . . 68 ILE CB . 50411 1 277 . 1 . 1 68 68 ILE N N 15 118.071 0.14 . 1 . . . . . 68 ILE N . 50411 1 278 . 1 . 1 69 69 VAL H H 1 8.594 0.02 . 1 . . . . . 69 VAL H . 50411 1 279 . 1 . 1 69 69 VAL C C 13 177.148 0.18 . 1 . . . . . 69 VAL C . 50411 1 280 . 1 . 1 69 69 VAL CA C 13 67.893 0.2 . 1 . . . . . 69 VAL CA . 50411 1 281 . 1 . 1 69 69 VAL CB C 13 31.209 0 . 1 . . . . . 69 VAL CB . 50411 1 282 . 1 . 1 69 69 VAL CG1 C 13 21.752 0 . 1 . . . . . 69 VAL CG1 . 50411 1 283 . 1 . 1 69 69 VAL N N 15 117.002 0.17 . 1 . . . . . 69 VAL N . 50411 1 284 . 1 . 1 70 70 LEU C C 13 179.435 0 . 1 . . . . . 70 LEU C . 50411 1 285 . 1 . 1 70 70 LEU CA C 13 58.281 0 . 1 . . . . . 70 LEU CA . 50411 1 286 . 1 . 1 71 71 ILE H H 1 9.229 0.01 . 1 . . . . . 71 ILE H . 50411 1 287 . 1 . 1 71 71 ILE C C 13 179.86 0.03 . 1 . . . . . 71 ILE C . 50411 1 288 . 1 . 1 71 71 ILE CA C 13 61.222 0.02 . 1 . . . . . 71 ILE CA . 50411 1 289 . 1 . 1 71 71 ILE N N 15 118.83 0.09 . 1 . . . . . 71 ILE N . 50411 1 290 . 1 . 1 72 72 SER H H 1 7.284 0.01 . 1 . . . . . 72 SER H . 50411 1 291 . 1 . 1 72 72 SER C C 13 177.215 0.07 . 1 . . . . . 72 SER C . 50411 1 292 . 1 . 1 72 72 SER CA C 13 63.272 0.1 . 1 . . . . . 72 SER CA . 50411 1 293 . 1 . 1 72 72 SER CB C 13 62.175 0 . 1 . . . . . 72 SER CB . 50411 1 294 . 1 . 1 72 72 SER N N 15 121.719 0.12 . 1 . . . . . 72 SER N . 50411 1 295 . 1 . 1 73 73 LEU H H 1 8.532 0 . 1 . . . . . 73 LEU H . 50411 1 296 . 1 . 1 73 73 LEU C C 13 178.686 0.04 . 1 . . . . . 73 LEU C . 50411 1 297 . 1 . 1 73 73 LEU CA C 13 58.17 0.14 . 1 . . . . . 73 LEU CA . 50411 1 298 . 1 . 1 73 73 LEU CB C 13 42.087 0 . 1 . . . . . 73 LEU CB . 50411 1 299 . 1 . 1 73 73 LEU N N 15 122.468 2.49 . 1 . . . . . 73 LEU N . 50411 1 300 . 1 . 1 74 74 LEU H H 1 8.657 0.03 . 1 . . . . . 74 LEU H . 50411 1 301 . 1 . 1 74 74 LEU C C 13 179.048 0.05 . 1 . . . . . 74 LEU C . 50411 1 302 . 1 . 1 74 74 LEU CA C 13 58.324 0.09 . 1 . . . . . 74 LEU CA . 50411 1 303 . 1 . 1 74 74 LEU CB C 13 41.748 0 . 1 . . . . . 74 LEU CB . 50411 1 304 . 1 . 1 74 74 LEU N N 15 118.355 0.08 . 1 . . . . . 74 LEU N . 50411 1 305 . 1 . 1 75 75 SER H H 1 8.018 0.02 . 1 . . . . . 75 SER H . 50411 1 306 . 1 . 1 75 75 SER C C 13 177.257 0.03 . 1 . . . . . 75 SER C . 50411 1 307 . 1 . 1 75 75 SER CA C 13 62.255 0.08 . 1 . . . . . 75 SER CA . 50411 1 308 . 1 . 1 75 75 SER CB C 13 62.902 0 . 1 . . . . . 75 SER CB . 50411 1 309 . 1 . 1 75 75 SER N N 15 114.288 0.05 . 1 . . . . . 75 SER N . 50411 1 310 . 1 . 1 76 76 TRP H H 1 7.588 0.02 . 1 . . . . . 76 TRP H . 50411 1 311 . 1 . 1 76 76 TRP C C 13 177.776 0 . 1 . . . . . 76 TRP C . 50411 1 312 . 1 . 1 76 76 TRP CA C 13 58.615 0.29 . 1 . . . . . 76 TRP CA . 50411 1 313 . 1 . 1 76 76 TRP CB C 13 28.302 0 . 1 . . . . . 76 TRP CB . 50411 1 314 . 1 . 1 76 76 TRP N N 15 125.615 0.15 . 1 . . . . . 76 TRP N . 50411 1 315 . 1 . 1 77 77 GLY H H 1 7.947 0.03 . 1 . . . . . 77 GLY H . 50411 1 316 . 1 . 1 77 77 GLY C C 13 173.041 0.09 . 1 . . . . . 77 GLY C . 50411 1 317 . 1 . 1 77 77 GLY CA C 13 47.711 0.18 . 1 . . . . . 77 GLY CA . 50411 1 318 . 1 . 1 77 77 GLY N N 15 102.96 0.13 . 1 . . . . . 77 GLY N . 50411 1 319 . 1 . 1 78 78 PHE H H 1 8.118 0.02 . 1 . . . . . 78 PHE H . 50411 1 320 . 1 . 1 78 78 PHE C C 13 176.76 0.02 . 1 . . . . . 78 PHE C . 50411 1 321 . 1 . 1 78 78 PHE CA C 13 60.845 0.19 . 1 . . . . . 78 PHE CA . 50411 1 322 . 1 . 1 78 78 PHE N N 15 112.184 0.06 . 1 . . . . . 78 PHE N . 50411 1 323 . 1 . 1 79 79 PHE H H 1 6.475 0.02 . 1 . . . . . 79 PHE H . 50411 1 324 . 1 . 1 79 79 PHE C C 13 176.469 0.05 . 1 . . . . . 79 PHE C . 50411 1 325 . 1 . 1 79 79 PHE CA C 13 55.579 0.08 . 1 . . . . . 79 PHE CA . 50411 1 326 . 1 . 1 79 79 PHE N N 15 110.781 0.21 . 1 . . . . . 79 PHE N . 50411 1 327 . 1 . 1 80 80 GLY H H 1 7.355 0.01 . 1 . . . . . 80 GLY H . 50411 1 328 . 1 . 1 80 80 GLY C C 13 174.646 0.11 . 1 . . . . . 80 GLY C . 50411 1 329 . 1 . 1 80 80 GLY CA C 13 46.4 0.17 . 1 . . . . . 80 GLY CA . 50411 1 330 . 1 . 1 80 80 GLY N N 15 109.323 0.06 . 1 . . . . . 80 GLY N . 50411 1 331 . 1 . 1 81 81 GLN H H 1 7.169 0.02 . 1 . . . . . 81 GLN H . 50411 1 332 . 1 . 1 81 81 GLN C C 13 174.607 0.09 . 1 . . . . . 81 GLN C . 50411 1 333 . 1 . 1 81 81 GLN CA C 13 56.437 0.04 . 1 . . . . . 81 GLN CA . 50411 1 334 . 1 . 1 81 81 GLN N N 15 118.534 0.08 . 1 . . . . . 81 GLN N . 50411 1 335 . 1 . 1 82 82 ARG H H 1 7.994 0.02 . 1 . . . . . 82 ARG H . 50411 1 336 . 1 . 1 82 82 ARG C C 13 175.478 0.42 . 1 . . . . . 82 ARG C . 50411 1 337 . 1 . 1 82 82 ARG CA C 13 54.946 0.08 . 1 . . . . . 82 ARG CA . 50411 1 338 . 1 . 1 82 82 ARG CB C 13 31.319 0 . 1 . . . . . 82 ARG CB . 50411 1 339 . 1 . 1 82 82 ARG CG C 13 27.678 0 . 1 . . . . . 82 ARG CG . 50411 1 340 . 1 . 1 82 82 ARG CD C 13 43.593 0 . 1 . . . . . 82 ARG CD . 50411 1 341 . 1 . 1 82 82 ARG N N 15 126.262 0.14 . 1 . . . . . 82 ARG N . 50411 1 342 . 1 . 1 83 83 LEU C C 13 174.501 0 . 1 . . . . . 83 LEU C . 50411 1 343 . 1 . 1 83 83 LEU CA C 13 52.948 0 . 1 . . . . . 83 LEU CA . 50411 1 344 . 1 . 1 84 84 ASP H H 1 6.887 0.03 . 1 . . . . . 84 ASP H . 50411 1 345 . 1 . 1 84 84 ASP C C 13 175.209 0.07 . 1 . . . . . 84 ASP C . 50411 1 346 . 1 . 1 84 84 ASP CA C 13 50.66 0.12 . 1 . . . . . 84 ASP CA . 50411 1 347 . 1 . 1 84 84 ASP N N 15 117.252 0.12 . 1 . . . . . 84 ASP N . 50411 1 348 . 1 . 1 85 85 LEU H H 1 8.485 0.01 . 1 . . . . . 85 LEU H . 50411 1 349 . 1 . 1 85 85 LEU C C 13 175.602 0 . 1 . . . . . 85 LEU C . 50411 1 350 . 1 . 1 85 85 LEU CA C 13 59.391 0 . 1 . . . . . 85 LEU CA . 50411 1 351 . 1 . 1 85 85 LEU N N 15 118.471 0.1 . 1 . . . . . 85 LEU N . 50411 1 352 . 1 . 1 86 86 PRO C C 13 177.559 0 . 1 . . . . . 86 PRO C . 50411 1 353 . 1 . 1 86 86 PRO CA C 13 66.473 0 . 1 . . . . . 86 PRO CA . 50411 1 354 . 1 . 1 87 87 ALA H H 1 7.285 0.03 . 1 . . . . . 87 ALA H . 50411 1 355 . 1 . 1 87 87 ALA C C 13 179.148 0.08 . 1 . . . . . 87 ALA C . 50411 1 356 . 1 . 1 87 87 ALA CA C 13 55.683 0.09 . 1 . . . . . 87 ALA CA . 50411 1 357 . 1 . 1 87 87 ALA CB C 13 17.575 0 . 1 . . . . . 87 ALA CB . 50411 1 358 . 1 . 1 87 87 ALA N N 15 117.076 0.12 . 1 . . . . . 87 ALA N . 50411 1 359 . 1 . 1 88 88 ILE H H 1 7.633 0.01 . 1 . . . . . 88 ILE H . 50411 1 360 . 1 . 1 88 88 ILE C C 13 178.155 0 . 1 . . . . . 88 ILE C . 50411 1 361 . 1 . 1 88 88 ILE CA C 13 64.459 0.08 . 1 . . . . . 88 ILE CA . 50411 1 362 . 1 . 1 88 88 ILE CB C 13 37.486 0 . 1 . . . . . 88 ILE CB . 50411 1 363 . 1 . 1 88 88 ILE N N 15 117.221 0.02 . 1 . . . . . 88 ILE N . 50411 1 364 . 1 . 1 89 89 ILE C C 13 178.424 0 . 1 . . . . . 89 ILE C . 50411 1 365 . 1 . 1 89 89 ILE CA C 13 64.636 0 . 1 . . . . . 89 ILE CA . 50411 1 366 . 1 . 1 90 90 GLY H H 1 8.466 0.01 . 1 . . . . . 90 GLY H . 50411 1 367 . 1 . 1 90 90 GLY C C 13 175.996 0.02 . 1 . . . . . 90 GLY C . 50411 1 368 . 1 . 1 90 90 GLY CA C 13 47.63 0.15 . 1 . . . . . 90 GLY CA . 50411 1 369 . 1 . 1 90 90 GLY N N 15 107.357 0.08 . 1 . . . . . 90 GLY N . 50411 1 370 . 1 . 1 91 91 MET H H 1 8.584 0.01 . 1 . . . . . 91 MET H . 50411 1 371 . 1 . 1 91 91 MET C C 13 178.094 0.21 . 1 . . . . . 91 MET C . 50411 1 372 . 1 . 1 91 91 MET CA C 13 60.32 0.17 . 1 . . . . . 91 MET CA . 50411 1 373 . 1 . 1 91 91 MET CB C 13 32.714 0 . 1 . . . . . 91 MET CB . 50411 1 374 . 1 . 1 91 91 MET N N 15 120.494 0.09 . 1 . . . . . 91 MET N . 50411 1 375 . 1 . 1 92 92 MET H H 1 8.272 0.01 . 1 . . . . . 92 MET H . 50411 1 376 . 1 . 1 92 92 MET C C 13 178.304 0 . 1 . . . . . 92 MET C . 50411 1 377 . 1 . 1 92 92 MET CA C 13 59.947 0 . 1 . . . . . 92 MET CA . 50411 1 378 . 1 . 1 92 92 MET CB C 13 32.911 0 . 1 . . . . . 92 MET CB . 50411 1 379 . 1 . 1 92 92 MET N N 15 119.483 0.08 . 1 . . . . . 92 MET N . 50411 1 380 . 1 . 1 96 96 ALA C C 13 178.694 0 . 1 . . . . . 96 ALA C . 50411 1 381 . 1 . 1 96 96 ALA CA C 13 55.07 0 . 1 . . . . . 96 ALA CA . 50411 1 382 . 1 . 1 97 97 GLY H H 1 8.25 0.02 . 1 . . . . . 97 GLY H . 50411 1 383 . 1 . 1 97 97 GLY C C 13 175.002 0.01 . 1 . . . . . 97 GLY C . 50411 1 384 . 1 . 1 97 97 GLY CA C 13 48.514 0.13 . 1 . . . . . 97 GLY CA . 50411 1 385 . 1 . 1 97 97 GLY N N 15 104.721 0.26 . 1 . . . . . 97 GLY N . 50411 1 386 . 1 . 1 102 102 ASN C C 13 176.511 0 . 1 . . . . . 102 ASN C . 50411 1 387 . 1 . 1 102 102 ASN CA C 13 56.154 0 . 1 . . . . . 102 ASN CA . 50411 1 388 . 1 . 1 103 103 LEU H H 1 8.109 0.02 . 1 . . . . . 103 LEU H . 50411 1 389 . 1 . 1 103 103 LEU C C 13 176.954 0.05 . 1 . . . . . 103 LEU C . 50411 1 390 . 1 . 1 103 103 LEU CA C 13 54.735 0.13 . 1 . . . . . 103 LEU CA . 50411 1 391 . 1 . 1 103 103 LEU CB C 13 42.555 0 . 1 . . . . . 103 LEU CB . 50411 1 392 . 1 . 1 103 103 LEU CG C 13 27.061 0 . 1 . . . . . 103 LEU CG . 50411 1 393 . 1 . 1 103 103 LEU CD1 C 13 26.179 0 . 1 . . . . . 103 LEU CD1 . 50411 1 394 . 1 . 1 103 103 LEU N N 15 113.283 0.2 . 1 . . . . . 103 LEU N . 50411 1 395 . 1 . 1 104 104 LEU H H 1 7.266 0.02 . 1 . . . . . 104 LEU H . 50411 1 396 . 1 . 1 104 104 LEU C C 13 176.325 0.2 . 1 . . . . . 104 LEU C . 50411 1 397 . 1 . 1 104 104 LEU CA C 13 54.252 0.2 . 1 . . . . . 104 LEU CA . 50411 1 398 . 1 . 1 104 104 LEU CB C 13 43.713 0 . 1 . . . . . 104 LEU CB . 50411 1 399 . 1 . 1 104 104 LEU CG C 13 26.809 0 . 1 . . . . . 104 LEU CG . 50411 1 400 . 1 . 1 104 104 LEU N N 15 114.466 0.26 . 1 . . . . . 104 LEU N . 50411 1 401 . 1 . 1 105 105 SER H H 1 6.72 0.01 . 1 . . . . . 105 SER H . 50411 1 402 . 1 . 1 105 105 SER C C 13 175.423 0.38 . 1 . . . . . 105 SER C . 50411 1 403 . 1 . 1 105 105 SER CA C 13 57.014 0.02 . 1 . . . . . 105 SER CA . 50411 1 404 . 1 . 1 105 105 SER CB C 13 63.599 0 . 1 . . . . . 105 SER CB . 50411 1 405 . 1 . 1 105 105 SER N N 15 110.786 0.1 . 1 . . . . . 105 SER N . 50411 1 406 . 1 . 1 106 106 ARG H H 1 9.431 0.03 . 1 . . . . . 106 ARG H . 50411 1 407 . 1 . 1 106 106 ARG CA C 13 55.815 0 . 1 . . . . . 106 ARG CA . 50411 1 408 . 1 . 1 106 106 ARG N N 15 127.5 0.02 . 1 . . . . . 106 ARG N . 50411 1 409 . 2 . 1 3 3 PRO C C 13 177.785 0 . 1 . . . . . 3 PRO C . 50411 1 410 . 2 . 1 3 3 PRO CA C 13 64.223 0 . 1 . . . . . 3 PRO CA . 50411 1 411 . 2 . 1 4 4 TYR H H 1 7.879 0.01 . 1 . . . . . 4 TYR H . 50411 1 412 . 2 . 1 4 4 TYR C C 13 178.237 0.06 . 1 . . . . . 4 TYR C . 50411 1 413 . 2 . 1 4 4 TYR CA C 13 62.321 0.13 . 1 . . . . . 4 TYR CA . 50411 1 414 . 2 . 1 4 4 TYR N N 15 115.561 0.04 . 1 . . . . . 4 TYR N . 50411 1 415 . 2 . 1 5 5 ILE H H 1 7.448 0.01 . 1 . . . . . 5 ILE H . 50411 1 416 . 2 . 1 5 5 ILE C C 13 177.966 0.01 . 1 . . . . . 5 ILE C . 50411 1 417 . 2 . 1 5 5 ILE CA C 13 64.513 0.1 . 1 . . . . . 5 ILE CA . 50411 1 418 . 2 . 1 5 5 ILE CB C 13 36.546 0 . 1 . . . . . 5 ILE CB . 50411 1 419 . 2 . 1 5 5 ILE N N 15 120.838 0.11 . 1 . . . . . 5 ILE N . 50411 1 420 . 2 . 1 6 6 TYR H H 1 6.163 0.03 . 1 . . . . . 6 TYR H . 50411 1 421 . 2 . 1 6 6 TYR C C 13 178.187 0 . 1 . . . . . 6 TYR C . 50411 1 422 . 2 . 1 6 6 TYR CA C 13 60.334 0 . 1 . . . . . 6 TYR CA . 50411 1 423 . 2 . 1 6 6 TYR N N 15 116.94 0.1 . 1 . . . . . 6 TYR N . 50411 1 424 . 2 . 1 7 7 LEU C C 13 177.947 0 . 1 . . . . . 7 LEU C . 50411 1 425 . 2 . 1 7 7 LEU CA C 13 57.592 0 . 1 . . . . . 7 LEU CA . 50411 1 426 . 2 . 1 8 8 GLY H H 1 8.477 0.01 . 1 . . . . . 8 GLY H . 50411 1 427 . 2 . 1 8 8 GLY C C 13 174.714 0.03 . 1 . . . . . 8 GLY C . 50411 1 428 . 2 . 1 8 8 GLY CA C 13 47.433 0.03 . 1 . . . . . 8 GLY CA . 50411 1 429 . 2 . 1 8 8 GLY N N 15 103.432 0.04 . 1 . . . . . 8 GLY N . 50411 1 430 . 2 . 1 9 9 GLY H H 1 8.111 0.02 . 1 . . . . . 9 GLY H . 50411 1 431 . 2 . 1 9 9 GLY C C 13 173.418 0.03 . 1 . . . . . 9 GLY C . 50411 1 432 . 2 . 1 9 9 GLY CA C 13 47.293 0.1 . 1 . . . . . 9 GLY CA . 50411 1 433 . 2 . 1 9 9 GLY N N 15 107.561 0.13 . 1 . . . . . 9 GLY N . 50411 1 434 . 2 . 1 10 10 ALA H H 1 8.027 0.03 . 1 . . . . . 10 ALA H . 50411 1 435 . 2 . 1 10 10 ALA C C 13 180.325 0 . 1 . . . . . 10 ALA C . 50411 1 436 . 2 . 1 10 10 ALA CA C 13 55.245 0.01 . 1 . . . . . 10 ALA CA . 50411 1 437 . 2 . 1 10 10 ALA CB C 13 17.888 0 . 1 . . . . . 10 ALA CB . 50411 1 438 . 2 . 1 10 10 ALA N N 15 124.835 0.08 . 1 . . . . . 10 ALA N . 50411 1 439 . 2 . 1 13 13 ALA C C 13 179.216 0 . 1 . . . . . 13 ALA C . 50411 1 440 . 2 . 1 13 13 ALA CA C 13 55.557 0 . 1 . . . . . 13 ALA CA . 50411 1 441 . 2 . 1 14 14 GLU H H 1 7.423 0.01 . 1 . . . . . 14 GLU H . 50411 1 442 . 2 . 1 14 14 GLU C C 13 177.916 0 . 1 . . . . . 14 GLU C . 50411 1 443 . 2 . 1 14 14 GLU CA C 13 59.245 0.06 . 1 . . . . . 14 GLU CA . 50411 1 444 . 2 . 1 14 14 GLU CB C 13 28.508 0 . 1 . . . . . 14 GLU CB . 50411 1 445 . 2 . 1 14 14 GLU CG C 13 33.915 0 . 1 . . . . . 14 GLU CG . 50411 1 446 . 2 . 1 14 14 GLU N N 15 118.506 0.22 . 1 . . . . . 14 GLU N . 50411 1 447 . 2 . 1 16 16 ILE C C 13 178.17 0 . 1 . . . . . 16 ILE C . 50411 1 448 . 2 . 1 16 16 ILE CA C 13 64.651 0 . 1 . . . . . 16 ILE CA . 50411 1 449 . 2 . 1 17 17 GLY H H 1 8.354 0.02 . 1 . . . . . 17 GLY H . 50411 1 450 . 2 . 1 17 17 GLY C C 13 173.99 0.37 . 1 . . . . . 17 GLY C . 50411 1 451 . 2 . 1 17 17 GLY CA C 13 47.402 0.25 . 1 . . . . . 17 GLY CA . 50411 1 452 . 2 . 1 17 17 GLY N N 15 108.655 0.3 . 1 . . . . . 17 GLY N . 50411 1 453 . 2 . 1 18 18 THR H H 1 8.986 0.02 . 1 . . . . . 18 THR H . 50411 1 454 . 2 . 1 18 18 THR C C 13 178.048 0 . 1 . . . . . 18 THR C . 50411 1 455 . 2 . 1 18 18 THR CA C 13 66.811 0.05 . 1 . . . . . 18 THR CA . 50411 1 456 . 2 . 1 18 18 THR CB C 13 68.038 0 . 1 . . . . . 18 THR CB . 50411 1 457 . 2 . 1 18 18 THR CG2 C 13 23.123 0 . 1 . . . . . 18 THR CG . 50411 1 458 . 2 . 1 18 18 THR N N 15 122.751 0.13 . 1 . . . . . 18 THR N . 50411 1 459 . 2 . 1 20 20 LEU C C 13 178.966 0 . 1 . . . . . 20 LEU C . 50411 1 460 . 2 . 1 20 20 LEU CA C 13 58.135 0 . 1 . . . . . 20 LEU CA . 50411 1 461 . 2 . 1 21 21 MET H H 1 8.112 0.01 . 1 . . . . . 21 MET H . 50411 1 462 . 2 . 1 21 21 MET C C 13 181.075 0.04 . 1 . . . . . 21 MET C . 50411 1 463 . 2 . 1 21 21 MET CA C 13 59.18 0.05 . 1 . . . . . 21 MET CA . 50411 1 464 . 2 . 1 21 21 MET CB C 13 31.156 0 . 1 . . . . . 21 MET CB . 50411 1 465 . 2 . 1 21 21 MET N N 15 120.575 0.04 . 1 . . . . . 21 MET N . 50411 1 466 . 2 . 1 22 22 LYS H H 1 7.276 0.01 . 1 . . . . . 22 LYS H . 50411 1 467 . 2 . 1 22 22 LYS CA C 13 58.688 0 . 1 . . . . . 22 LYS CA . 50411 1 468 . 2 . 1 22 22 LYS N N 15 122.732 0.12 . 1 . . . . . 22 LYS N . 50411 1 469 . 2 . 1 25 25 GLU C C 13 178.096 0 . 1 . . . . . 25 GLU C . 50411 1 470 . 2 . 1 25 25 GLU CA C 13 55.929 0 . 1 . . . . . 25 GLU CA . 50411 1 471 . 2 . 1 26 26 GLY H H 1 9.163 0.04 . 1 . . . . . 26 GLY H . 50411 1 472 . 2 . 1 26 26 GLY C C 13 174.457 0.08 . 1 . . . . . 26 GLY C . 50411 1 473 . 2 . 1 26 26 GLY CA C 13 46.783 0 . 1 . . . . . 26 GLY Ca . 50411 1 474 . 2 . 1 26 26 GLY N N 15 113.084 0.16 . 1 . . . . . 26 GLY N . 50411 1 475 . 2 . 1 27 27 PHE C C 13 173.618 0 . 1 . . . . . 27 PHE C . 50411 1 476 . 2 . 1 28 28 THR H H 1 7.212 0.01 . 1 . . . . . 28 THR H . 50411 1 477 . 2 . 1 28 28 THR CA C 13 61.811 0 . 1 . . . . . 28 THR CA . 50411 1 478 . 2 . 1 28 28 THR N N 15 100.977 0.05 . 1 . . . . . 28 THR N . 50411 1 479 . 2 . 1 29 29 ARG C C 13 177.807 0 . 1 . . . . . 29 ARG C . 50411 1 480 . 2 . 1 29 29 ARG CA C 13 54.112 0 . 1 . . . . . 29 ARG CA . 50411 1 481 . 2 . 1 30 30 LEU H H 1 8.835 0.01 . 1 . . . . . 30 LEU H . 50411 1 482 . 2 . 1 30 30 LEU C C 13 177.081 0 . 1 . . . . . 30 LEU C . 50411 1 483 . 2 . 1 30 30 LEU CA C 13 59.736 0.12 . 1 . . . . . 30 LEU CA . 50411 1 484 . 2 . 1 30 30 LEU N N 15 130.307 0.06 . 1 . . . . . 30 LEU N . 50411 1 485 . 2 . 1 31 31 TRP H H 1 9.079 0.02 . 1 . . . . . 31 TRP H . 50411 1 486 . 2 . 1 31 31 TRP C C 13 177.221 0 . 1 . . . . . 31 TRP C . 50411 1 487 . 2 . 1 31 31 TRP CA C 13 61.371 0 . 1 . . . . . 31 TRP CA . 50411 1 488 . 2 . 1 31 31 TRP N N 15 118.447 0.09 . 1 . . . . . 31 TRP N . 50411 1 489 . 2 . 1 32 32 PRO C C 13 179.674 0 . 1 . . . . . 32 PRO C . 50411 1 490 . 2 . 1 32 32 PRO CA C 13 65.41 0 . 1 . . . . . 32 PRO CA . 50411 1 491 . 2 . 1 33 33 SER H H 1 6.925 0.02 . 1 . . . . . 33 SER H . 50411 1 492 . 2 . 1 33 33 SER C C 13 174.993 0.06 . 1 . . . . . 33 SER C . 50411 1 493 . 2 . 1 33 33 SER CA C 13 63.751 0.13 . 1 . . . . . 33 SER CA . 50411 1 494 . 2 . 1 33 33 SER CB C 13 61.991 0 . 1 . . . . . 33 SER CB . 50411 1 495 . 2 . 1 33 33 SER N N 15 115.292 0.22 . 1 . . . . . 33 SER N . 50411 1 496 . 2 . 1 34 34 VAL H H 1 8.09 0.03 . 1 . . . . . 34 VAL H . 50411 1 497 . 2 . 1 34 34 VAL C C 13 178.291 0 . 1 . . . . . 34 VAL C . 50411 1 498 . 2 . 1 34 34 VAL CA C 13 66.621 0.06 . 1 . . . . . 34 VAL CA . 50411 1 499 . 2 . 1 34 34 VAL N N 15 121.328 0.09 . 1 . . . . . 34 VAL N . 50411 1 500 . 2 . 1 35 35 GLY H H 1 8.428 0.02 . 1 . . . . . 35 GLY H . 50411 1 501 . 2 . 1 35 35 GLY C C 13 174.539 0.04 . 1 . . . . . 35 GLY C . 50411 1 502 . 2 . 1 35 35 GLY CA C 13 48.031 0.23 . 1 . . . . . 35 GLY CA . 50411 1 503 . 2 . 1 35 35 GLY N N 15 103.953 0.05 . 1 . . . . . 35 GLY N . 50411 1 504 . 2 . 1 36 36 THR H H 1 7.943 0.02 . 1 . . . . . 36 THR H . 50411 1 505 . 2 . 1 36 36 THR C C 13 174.949 0.11 . 1 . . . . . 36 THR C . 50411 1 506 . 2 . 1 36 36 THR CA C 13 68.6 0.19 . 1 . . . . . 36 THR CA . 50411 1 507 . 2 . 1 36 36 THR N N 15 120.424 0.03 . 1 . . . . . 36 THR N . 50411 1 508 . 2 . 1 37 37 ILE H H 1 7.428 0.01 . 1 . . . . . 37 ILE H . 50411 1 509 . 2 . 1 37 37 ILE C C 13 178.086 0.14 . 1 . . . . . 37 ILE C . 50411 1 510 . 2 . 1 37 37 ILE CA C 13 65.666 0.06 . 1 . . . . . 37 ILE CA . 50411 1 511 . 2 . 1 37 37 ILE N N 15 118.53 0.04 . 1 . . . . . 37 ILE N . 50411 1 512 . 2 . 1 38 38 ILE H H 1 8.036 0.05 . 1 . . . . . 38 ILE H . 50411 1 513 . 2 . 1 38 38 ILE C C 13 177.892 0.47 . 1 . . . . . 38 ILE C . 50411 1 514 . 2 . 1 38 38 ILE CA C 13 65.71 0.05 . 1 . . . . . 38 ILE CA . 50411 1 515 . 2 . 1 38 38 ILE N N 15 118.671 0.04 . 1 . . . . . 38 ILE N . 50411 1 516 . 2 . 1 39 39 CYS H H 1 7.831 0.03 . 1 . . . . . 39 CYS H . 50411 1 517 . 2 . 1 39 39 CYS C C 13 177.274 0.11 . 1 . . . . . 39 CYS C . 50411 1 518 . 2 . 1 39 39 CYS CA C 13 65.35 0.05 . 1 . . . . . 39 CYS CA . 50411 1 519 . 2 . 1 39 39 CYS CB C 13 26.316 0 . 1 . . . . . 39 CYS CB . 50411 1 520 . 2 . 1 39 39 CYS N N 15 116.063 0.17 . 1 . . . . . 39 CYS N . 50411 1 521 . 2 . 1 40 40 TYR H H 1 8.54 0.02 . 1 . . . . . 40 TYR H . 50411 1 522 . 2 . 1 40 40 TYR C C 13 177.38 0 . 1 . . . . . 40 TYR C . 50411 1 523 . 2 . 1 40 40 TYR CA C 13 57.768 0 . 1 . . . . . 40 TYR CA . 50411 1 524 . 2 . 1 40 40 TYR N N 15 119.21 0.02 . 1 . . . . . 40 TYR N . 50411 1 525 . 2 . 1 42 42 ALA C C 13 178.305 0 . 1 . . . . . 42 ALA C . 50411 1 526 . 2 . 1 42 42 ALA CA C 13 55.323 0 . 1 . . . . . 42 ALA CA . 50411 1 527 . 2 . 1 43 43 SER H H 1 8.015 0.01 . 1 . . . . . 43 SER H . 50411 1 528 . 2 . 1 43 43 SER C C 13 177.51 0.15 . 1 . . . . . 43 SER C . 50411 1 529 . 2 . 1 43 43 SER CA C 13 62.273 0.04 . 1 . . . . . 43 SER CA . 50411 1 530 . 2 . 1 43 43 SER CB C 13 63.315 0 . 1 . . . . . 43 SER CB . 50411 1 531 . 2 . 1 43 43 SER N N 15 110.61 0.14 . 1 . . . . . 43 SER N . 50411 1 532 . 2 . 1 45 45 TRP C C 13 178.547 0 . 1 . . . . . 45 TRP C . 50411 1 533 . 2 . 1 45 45 TRP CA C 13 62.857 0 . 1 . . . . . 45 TRP CA . 50411 1 534 . 2 . 1 46 46 LEU H H 1 8.594 0.03 . 1 . . . . . 46 LEU H . 50411 1 535 . 2 . 1 46 46 LEU C C 13 180.135 0.04 . 1 . . . . . 46 LEU C . 50411 1 536 . 2 . 1 46 46 LEU CA C 13 58.077 0.07 . 1 . . . . . 46 LEU CA . 50411 1 537 . 2 . 1 46 46 LEU CB C 13 40.715 0 . 1 . . . . . 46 LEU CB . 50411 1 538 . 2 . 1 46 46 LEU N N 15 119.68 0.06 . 1 . . . . . 46 LEU N . 50411 1 539 . 2 . 1 47 47 LEU H H 1 9.026 0.04 . 1 . . . . . 47 LEU H . 50411 1 540 . 2 . 1 47 47 LEU CA C 13 57.44 0.06 . 1 . . . . . 47 LEU CA . 50411 1 541 . 2 . 1 47 47 LEU CB C 13 39.821 0 . 1 . . . . . 47 LEU CB . 50411 1 542 . 2 . 1 47 47 LEU CG C 13 26.552 0 . 1 . . . . . 47 LEU CG . 50411 1 543 . 2 . 1 47 47 LEU N N 15 124.075 0.05 . 1 . . . . . 47 LEU N . 50411 1 544 . 2 . 1 48 48 ALA C C 13 180.292 0 . 1 . . . . . 48 ALA C . 50411 1 545 . 2 . 1 48 48 ALA CA C 13 55.597 0 . 1 . . . . . 48 ALA CA . 50411 1 546 . 2 . 1 49 49 GLN H H 1 6.84 0.02 . 1 . . . . . 49 GLN H . 50411 1 547 . 2 . 1 49 49 GLN C C 13 177.368 0 . 1 . . . . . 49 GLN C . 50411 1 548 . 2 . 1 49 49 GLN CA C 13 55.951 0.01 . 1 . . . . . 49 GLN CA . 50411 1 549 . 2 . 1 49 49 GLN CB C 13 26.008 0 . 1 . . . . . 49 GLN CB . 50411 1 550 . 2 . 1 49 49 GLN N N 15 113.551 0.15 . 1 . . . . . 49 GLN N . 50411 1 551 . 2 . 1 51 51 LEU C C 13 175.849 0 . 1 . . . . . 51 LEU C . 50411 1 552 . 2 . 1 51 51 LEU CA C 13 55.209 0 . 1 . . . . . 51 LEU CA . 50411 1 553 . 2 . 1 52 52 ALA H H 1 7.001 0.01 . 1 . . . . . 52 ALA H . 50411 1 554 . 2 . 1 52 52 ALA C C 13 177.625 0.22 . 1 . . . . . 52 ALA C . 50411 1 555 . 2 . 1 52 52 ALA CA C 13 53.139 0.25 . 1 . . . . . 52 ALA CA . 50411 1 556 . 2 . 1 52 52 ALA CB C 13 17.429 0 . 1 . . . . . 52 ALA CB . 50411 1 557 . 2 . 1 52 52 ALA N N 15 119.977 0.24 . 1 . . . . . 52 ALA N . 50411 1 558 . 2 . 1 53 53 TYR H H 1 7.241 0.03 . 1 . . . . . 53 TYR H . 50411 1 559 . 2 . 1 53 53 TYR C C 13 174.602 0.23 . 1 . . . . . 53 TYR C . 50411 1 560 . 2 . 1 53 53 TYR CA C 13 58.025 0.1 . 1 . . . . . 53 TYR CA . 50411 1 561 . 2 . 1 53 53 TYR CB C 13 42.659 0 . 1 . . . . . 53 TYR CB . 50411 1 562 . 2 . 1 53 53 TYR CD1 C 13 132.688 0 . 1 . . . . . 53 TYR CD1 . 50411 1 563 . 2 . 1 53 53 TYR N N 15 112.377 0.17 . 1 . . . . . 53 TYR N . 50411 1 564 . 2 . 1 56 56 THR C C 13 176.097 0 . 1 . . . . . 56 THR C . 50411 1 565 . 2 . 1 57 57 GLY H H 1 9.934 0 . 1 . . . . . 57 GLY H . 50411 1 566 . 2 . 1 57 57 GLY C C 13 175.147 0.09 . 1 . . . . . 57 GLY C . 50411 1 567 . 2 . 1 57 57 GLY CA C 13 47.236 0.16 . 1 . . . . . 57 GLY CA . 50411 1 568 . 2 . 1 57 57 GLY N N 15 106.811 0.05 . 1 . . . . . 57 GLY N . 50411 1 569 . 2 . 1 58 58 ILE H H 1 6.228 0.01 . 1 . . . . . 58 ILE H . 50411 1 570 . 2 . 1 58 58 ILE C C 13 176.712 0.01 . 1 . . . . . 58 ILE C . 50411 1 571 . 2 . 1 58 58 ILE CA C 13 64.945 0.15 . 1 . . . . . 58 ILE CA . 50411 1 572 . 2 . 1 58 58 ILE N N 15 117.04 0.04 . 1 . . . . . 58 ILE N . 50411 1 573 . 2 . 1 59 59 ALA H H 1 7.621 0.02 . 1 . . . . . 59 ALA H . 50411 1 574 . 2 . 1 59 59 ALA C C 13 178.016 0.09 . 1 . . . . . 59 ALA C . 50411 1 575 . 2 . 1 59 59 ALA CA C 13 55.584 0.02 . 1 . . . . . 59 ALA CA . 50411 1 576 . 2 . 1 59 59 ALA CB C 13 17.133 0 . 1 . . . . . 59 ALA CB . 50411 1 577 . 2 . 1 59 59 ALA N N 15 121.278 0.1 . 1 . . . . . 59 ALA N . 50411 1 578 . 2 . 1 61 61 ALA C C 13 179.09 0 . 1 . . . . . 61 ALA C . 50411 1 579 . 2 . 1 61 61 ALA CA C 13 55.023 0 . 1 . . . . . 61 ALA CA . 50411 1 580 . 2 . 1 62 62 ILE H H 1 8.226 0.01 . 1 . . . . . 62 ILE H . 50411 1 581 . 2 . 1 62 62 ILE C C 13 176.913 0.29 . 1 . . . . . 62 ILE C . 50411 1 582 . 2 . 1 62 62 ILE CA C 13 66.35 0.07 . 1 . . . . . 62 ILE CA . 50411 1 583 . 2 . 1 62 62 ILE CB C 13 37.741 0 . 1 . . . . . 62 ILE CB . 50411 1 584 . 2 . 1 62 62 ILE CG1 C 13 29.541 0 . 1 . . . . . 62 ILE CG1 . 50411 1 585 . 2 . 1 62 62 ILE CG2 C 13 16.942 0 . 1 . . . . . 62 ILE CG2 . 50411 1 586 . 2 . 1 62 62 ILE CD1 C 13 13.247 0 . 1 . . . . . 62 ILE CD . 50411 1 587 . 2 . 1 62 62 ILE N N 15 115.25 0.11 . 1 . . . . . 62 ILE N . 50411 1 588 . 2 . 1 63 63 TRP HE1 H 1 9.9 0 . 1 . . . . . 63 TRP HE1 . 50411 1 589 . 2 . 1 63 63 TRP C C 13 179.701 0 . 1 . . . . . 63 TRP C . 50411 1 590 . 2 . 1 63 63 TRP CA C 13 60.003 0 . 1 . . . . . 63 TRP CA . 50411 1 591 . 2 . 1 63 63 TRP NE1 N 15 129.946 0 . 1 . . . . . 63 TRP NE1 . 50411 1 592 . 2 . 1 64 64 VAL H H 1 8.401 0.03 . 1 . . . . . 64 VAL H . 50411 1 593 . 2 . 1 64 64 VAL C C 13 180.442 0.1 . 1 . . . . . 64 VAL C . 50411 1 594 . 2 . 1 64 64 VAL CA C 13 64.109 0.13 . 1 . . . . . 64 VAL CA . 50411 1 595 . 2 . 1 64 64 VAL CB C 13 30.184 0.13 . 1 . . . . . 64 VAL CB . 50411 1 596 . 2 . 1 64 64 VAL CG1 C 13 19.671 0.15 . 1 . . . . . 64 VAL CG1 . 50411 1 597 . 2 . 1 64 64 VAL CG2 C 13 18.577 0.12 . 1 . . . . . 64 VAL CG2 . 50411 1 598 . 2 . 1 64 64 VAL N N 15 110.656 0.12 . 1 . . . . . 64 VAL N . 50411 1 599 . 2 . 1 65 65 GLY H H 1 8.038 0.35 . 1 . . . . . 65 GLY H . 50411 1 600 . 2 . 1 65 65 GLY C C 13 173.346 0.06 . 1 . . . . . 65 GLY C . 50411 1 601 . 2 . 1 65 65 GLY CA C 13 46.876 0.01 . 1 . . . . . 65 GLY CA . 50411 1 602 . 2 . 1 65 65 GLY N N 15 107.864 0.39 . 1 . . . . . 65 GLY N . 50411 1 603 . 2 . 1 66 66 VAL C C 13 178.119 0 . 1 . . . . . 66 VAL C . 50411 1 604 . 2 . 1 66 66 VAL CA C 13 67.062 0 . 1 . . . . . 66 VAL CA . 50411 1 605 . 2 . 1 67 67 GLY H H 1 9.133 0.02 . 1 . . . . . 67 GLY H . 50411 1 606 . 2 . 1 67 67 GLY C C 13 174.614 0 . 1 . . . . . 67 GLY C . 50411 1 607 . 2 . 1 67 67 GLY CA C 13 47.383 0.09 . 1 . . . . . 67 GLY CA . 50411 1 608 . 2 . 1 67 67 GLY N N 15 106.472 0.03 . 1 . . . . . 67 GLY N . 50411 1 609 . 2 . 1 68 68 ILE H H 1 6.52 0.01 . 1 . . . . . 68 ILE H . 50411 1 610 . 2 . 1 68 68 ILE C C 13 177.784 0.05 . 1 . . . . . 68 ILE C . 50411 1 611 . 2 . 1 68 68 ILE CA C 13 60.258 0.28 . 1 . . . . . 68 ILE CA . 50411 1 612 . 2 . 1 68 68 ILE N N 15 117.556 0.05 . 1 . . . . . 68 ILE N . 50411 1 613 . 2 . 1 70 70 LEU H H 1 8.323 0.01 . 1 . . . . . 70 LEU H . 50411 1 614 . 2 . 1 70 70 LEU C C 13 178.645 0.17 . 1 . . . . . 70 LEU C . 50411 1 615 . 2 . 1 70 70 LEU CA C 13 57.775 0.07 . 1 . . . . . 70 LEU CA . 50411 1 616 . 2 . 1 70 70 LEU CB C 13 40.721 0 . 1 . . . . . 70 LEU CB . 50411 1 617 . 2 . 1 70 70 LEU CG C 13 26.586 0 . 1 . . . . . 70 LEU CG . 50411 1 618 . 2 . 1 70 70 LEU N N 15 121.828 0.03 . 1 . . . . . 70 LEU N . 50411 1 619 . 2 . 1 71 71 ILE H H 1 8.416 0.03 . 1 . . . . . 71 ILE H . 50411 1 620 . 2 . 1 71 71 ILE C C 13 178.228 0.07 . 1 . . . . . 71 ILE C . 50411 1 621 . 2 . 1 71 71 ILE CA C 13 64.51 0.07 . 1 . . . . . 71 ILE CA . 50411 1 622 . 2 . 1 71 71 ILE CB C 13 36.679 0 . 1 . . . . . 71 ILE CB . 50411 1 623 . 2 . 1 71 71 ILE N N 15 119.057 0.14 . 1 . . . . . 71 ILE N . 50411 1 624 . 2 . 1 74 74 LEU C C 13 179.435 0 . 1 . . . . . 74 LEU C . 50411 1 625 . 2 . 1 74 74 LEU CA C 13 58.277 0 . 1 . . . . . 74 LEU CA . 50411 1 626 . 2 . 1 75 75 SER H H 1 8.405 0.03 . 1 . . . . . 75 SER H . 50411 1 627 . 2 . 1 75 75 SER C C 13 177.354 0.05 . 1 . . . . . 75 SER C . 50411 1 628 . 2 . 1 75 75 SER CA C 13 62.116 0.07 . 1 . . . . . 75 SER CA . 50411 1 629 . 2 . 1 75 75 SER N N 15 116.715 0.07 . 1 . . . . . 75 SER N . 50411 1 630 . 2 . 1 76 76 TRP H H 1 7.701 0.02 . 1 . . . . . 76 TRP H . 50411 1 631 . 2 . 1 76 76 TRP C C 13 177.729 0.03 . 1 . . . . . 76 TRP C . 50411 1 632 . 2 . 1 76 76 TRP CA C 13 58.594 0.04 . 1 . . . . . 76 TRP CA . 50411 1 633 . 2 . 1 76 76 TRP CB C 13 28.468 0 . 1 . . . . . 76 TRP CB . 50411 1 634 . 2 . 1 76 76 TRP N N 15 124.354 0.08 . 1 . . . . . 76 TRP N . 50411 1 635 . 2 . 1 77 77 GLY H H 1 8.592 0.03 . 1 . . . . . 77 GLY H . 50411 1 636 . 2 . 1 77 77 GLY C C 13 173.568 0.08 . 1 . . . . . 77 GLY C . 50411 1 637 . 2 . 1 77 77 GLY CA C 13 46.77 0.16 . 1 . . . . . 77 GLY CA . 50411 1 638 . 2 . 1 77 77 GLY N N 15 105.213 0.18 . 1 . . . . . 77 GLY N . 50411 1 639 . 2 . 1 78 78 PHE H H 1 7.648 0.05 . 1 . . . . . 78 PHE H . 50411 1 640 . 2 . 1 78 78 PHE C C 13 175.652 0.04 . 1 . . . . . 78 PHE C . 50411 1 641 . 2 . 1 78 78 PHE CA C 13 58.262 0.1 . 1 . . . . . 78 PHE CA . 50411 1 642 . 2 . 1 78 78 PHE N N 15 109.844 0.15 . 1 . . . . . 78 PHE N . 50411 1 643 . 2 . 1 79 79 PHE H H 1 7.095 0.03 . 1 . . . . . 79 PHE H . 50411 1 644 . 2 . 1 79 79 PHE C C 13 177.021 0.12 . 1 . . . . . 79 PHE C . 50411 1 645 . 2 . 1 79 79 PHE CA C 13 56.351 0.17 . 1 . . . . . 79 PHE CA . 50411 1 646 . 2 . 1 79 79 PHE CB C 13 38.434 0 . 1 . . . . . 79 PHE CB . 50411 1 647 . 2 . 1 79 79 PHE N N 15 115.343 0.07 . 1 . . . . . 79 PHE N . 50411 1 648 . 2 . 1 80 80 GLY H H 1 8.465 0.02 . 1 . . . . . 80 GLY H . 50411 1 649 . 2 . 1 80 80 GLY C C 13 174.811 0 . 1 . . . . . 80 GLY C . 50411 1 650 . 2 . 1 80 80 GLY CA C 13 46.346 0 . 1 . . . . . 80 GLY CA . 50411 1 651 . 2 . 1 80 80 GLY N N 15 109.209 0.14 . 1 . . . . . 80 GLY N . 50411 1 652 . 2 . 1 83 83 LEU H H 1 8.322 0 . 1 . . . . . 83 LEU H . 50411 1 653 . 2 . 1 83 83 LEU C C 13 173.99 0 . 1 . . . . . 83 LEU C . 50411 1 654 . 2 . 1 83 83 LEU CA C 13 54.131 0.1 . 1 . . . . . 83 LEU CA . 50411 1 655 . 2 . 1 83 83 LEU N N 15 123.972 0 . 1 . . . . . 83 LEU N . 50411 1 656 . 2 . 1 84 84 ASP H H 1 6.862 0.03 . 1 . . . . . 84 ASP H . 50411 1 657 . 2 . 1 84 84 ASP C C 13 174.916 0.07 . 1 . . . . . 84 ASP C . 50411 1 658 . 2 . 1 84 84 ASP CA C 13 50.834 0.14 . 1 . . . . . 84 ASP CA . 50411 1 659 . 2 . 1 84 84 ASP CB C 13 42.536 0 . 1 . . . . . 84 ASP CB . 50411 1 660 . 2 . 1 84 84 ASP N N 15 119.451 0.1 . 1 . . . . . 84 ASP N . 50411 1 661 . 2 . 1 85 85 LEU H H 1 8.94 0.02 . 1 . . . . . 85 LEU H . 50411 1 662 . 2 . 1 85 85 LEU C C 13 176.227 0 . 1 . . . . . 85 LEU C . 50411 1 663 . 2 . 1 85 85 LEU CA C 13 59.292 0.11 . 1 . . . . . 85 LEU CA . 50411 1 664 . 2 . 1 85 85 LEU CB C 13 38.613 0 . 1 . . . . . 85 LEU CB . 50411 1 665 . 2 . 1 85 85 LEU N N 15 118.134 0.09 . 1 . . . . . 85 LEU N . 50411 1 666 . 2 . 1 86 86 PRO C C 13 177.327 0 . 1 . . . . . 86 PRO C . 50411 1 667 . 2 . 1 86 86 PRO CA C 13 66.481 0 . 1 . . . . . 86 PRO CA . 50411 1 668 . 2 . 1 87 87 ALA H H 1 7.358 0.02 . 1 . . . . . 87 ALA H . 50411 1 669 . 2 . 1 87 87 ALA C C 13 179.185 0.07 . 1 . . . . . 87 ALA C . 50411 1 670 . 2 . 1 87 87 ALA CA C 13 55.677 0.09 . 1 . . . . . 87 ALA CA . 50411 1 671 . 2 . 1 87 87 ALA CB C 13 17.575 0 . 1 . . . . . 87 ALA CB . 50411 1 672 . 2 . 1 87 87 ALA N N 15 117.238 0.07 . 1 . . . . . 87 ALA N . 50411 1 673 . 2 . 1 88 88 ILE H H 1 7.625 0.01 . 1 . . . . . 88 ILE H . 50411 1 674 . 2 . 1 88 88 ILE C C 13 178.155 0 . 1 . . . . . 88 ILE C . 50411 1 675 . 2 . 1 88 88 ILE CA C 13 64.412 0.07 . 1 . . . . . 88 ILE CA . 50411 1 676 . 2 . 1 88 88 ILE CB C 13 37.109 0 . 1 . . . . . 88 ILE CB . 50411 1 677 . 2 . 1 88 88 ILE CG1 C 13 28.82 0 . 1 . . . . . 88 ILE CG1 . 50411 1 678 . 2 . 1 88 88 ILE CG2 C 13 17.023 0 . 1 . . . . . 88 ILE CG2 . 50411 1 679 . 2 . 1 88 88 ILE N N 15 117.151 0.1 . 1 . . . . . 88 ILE N . 50411 1 680 . 2 . 1 89 89 ILE C C 13 178.44 0 . 1 . . . . . 89 ILE C . 50411 1 681 . 2 . 1 89 89 ILE CA C 13 64.671 0 . 1 . . . . . 89 ILE CA . 50411 1 682 . 2 . 1 90 90 GLY H H 1 8.664 0.02 . 1 . . . . . 90 GLY H . 50411 1 683 . 2 . 1 90 90 GLY C C 13 175.616 0.03 . 1 . . . . . 90 GLY C . 50411 1 684 . 2 . 1 90 90 GLY CA C 13 47.748 0.18 . 1 . . . . . 90 GLY CA . 50411 1 685 . 2 . 1 90 90 GLY N N 15 107.058 0.05 . 1 . . . . . 90 GLY N . 50411 1 686 . 2 . 1 91 91 MET H H 1 8.294 0.02 . 1 . . . . . 91 MET H . 50411 1 687 . 2 . 1 91 91 MET C C 13 178.24 0.02 . 1 . . . . . 91 MET C . 50411 1 688 . 2 . 1 91 91 MET CA C 13 60.081 0.1 . 1 . . . . . 91 MET CA . 50411 1 689 . 2 . 1 91 91 MET CB C 13 33.024 0 . 1 . . . . . 91 MET CB . 50411 1 690 . 2 . 1 91 91 MET N N 15 119.349 0.15 . 1 . . . . . 91 MET N . 50411 1 691 . 2 . 1 92 92 MET H H 1 8.052 0.02 . 1 . . . . . 92 MET H . 50411 1 692 . 2 . 1 92 92 MET C C 13 177.648 0 . 1 . . . . . 92 MET C . 50411 1 693 . 2 . 1 92 92 MET CA C 13 59.546 0.06 . 1 . . . . . 92 MET CA . 50411 1 694 . 2 . 1 92 92 MET CB C 13 32.601 0 . 1 . . . . . 92 MET CB . 50411 1 695 . 2 . 1 92 92 MET N N 15 118.665 0.06 . 1 . . . . . 92 MET N . 50411 1 696 . 2 . 1 95 95 CYS CB C 13 25.787 0 . 1 . . . . . 95 CYS CB . 50411 1 697 . 2 . 1 96 96 ALA C C 13 178.556 0 . 1 . . . . . 96 ALA C . 50411 1 698 . 2 . 1 96 96 ALA CA C 13 55.07 0 . 1 . . . . . 96 ALA CA . 50411 1 699 . 2 . 1 97 97 GLY H H 1 8.245 0.05 . 1 . . . . . 97 GLY H . 50411 1 700 . 2 . 1 97 97 GLY C C 13 174.942 0.07 . 1 . . . . . 97 GLY C . 50411 1 701 . 2 . 1 97 97 GLY CA C 13 48.692 0.05 . 1 . . . . . 97 GLY CA . 50411 1 702 . 2 . 1 97 97 GLY N N 15 104.897 0.05 . 1 . . . . . 97 GLY N . 50411 1 703 . 2 . 1 102 102 ASN C C 13 176.387 0 . 1 . . . . . 102 ASN C . 50411 1 704 . 2 . 1 102 102 ASN CA C 13 56.48 0.14 . 1 . . . . . 102 ASN CA . 50411 1 705 . 2 . 1 102 102 ASN CB C 13 39.006 0 . 1 . . . . . 102 ASN CB . 50411 1 706 . 2 . 1 102 102 ASN N N 15 114.765 0.03 . 1 . . . . . 102 ASN N . 50411 1 707 . 2 . 1 103 103 LEU C C 13 178.161 0.02 . 1 . . . . . 103 LEU C . 50411 1 708 . 2 . 1 103 103 LEU CA C 13 56.172 0.11 . 1 . . . . . 103 LEU CA . 50411 1 709 . 2 . 1 103 103 LEU CB C 13 42.826 0 . 1 . . . . . 103 LEU CB . 50411 1 710 . 2 . 1 103 103 LEU CG C 13 26.953 0 . 1 . . . . . 103 LEU CG . 50411 1 711 . 2 . 1 103 103 LEU N N 15 114.782 0.16 . 1 . . . . . 103 LEU N . 50411 1 712 . 2 . 1 104 104 LEU H H 1 7.59 0.02 . 1 . . . . . 104 LEU H . 50411 1 713 . 2 . 1 104 104 LEU C C 13 176.994 0.04 . 1 . . . . . 104 LEU C . 50411 1 714 . 2 . 1 104 104 LEU CA C 13 54.68 0.12 . 1 . . . . . 104 LEU CA . 50411 1 715 . 2 . 1 104 104 LEU CB C 13 44.724 0 . 1 . . . . . 104 LEU CB . 50411 1 716 . 2 . 1 104 104 LEU N N 15 113.569 0.16 . 1 . . . . . 104 LEU N . 50411 1 717 . 2 . 1 105 105 SER H H 1 7.457 0.03 . 1 . . . . . 105 SER H . 50411 1 718 . 2 . 1 105 105 SER C C 13 176.629 0.09 . 1 . . . . . 105 SER C . 50411 1 719 . 2 . 1 105 105 SER CA C 13 58.436 0.11 . 1 . . . . . 105 SER CA . 50411 1 720 . 2 . 1 105 105 SER CB C 13 64.14 0 . 1 . . . . . 105 SER CB . 50411 1 721 . 2 . 1 105 105 SER N N 15 111.942 0.14 . 1 . . . . . 105 SER N . 50411 1 722 . 2 . 1 106 106 ARG H H 1 9.948 0.03 . 1 . . . . . 106 ARG H . 50411 1 723 . 2 . 1 106 106 ARG C C 13 176.941 0 . 1 . . . . . 106 ARG C . 50411 1 724 . 2 . 1 106 106 ARG CA C 13 54.439 0.1 . 1 . . . . . 106 ARG CA . 50411 1 725 . 2 . 1 106 106 ARG CB C 13 29.958 0 . 1 . . . . . 106 ARG CB . 50411 1 726 . 2 . 1 106 106 ARG CG C 13 26.933 0 . 1 . . . . . 106 ARG CG . 50411 1 727 . 2 . 1 106 106 ARG N N 15 129.385 0.17 . 1 . . . . . 106 ARG N . 50411 1 stop_ save_