data_51135 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51135 _Entry.Title ; Chemical shift assignments for D64Y mutant of holo Acyl Carrier Protein from Homo sapiens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-13 _Entry.Accession_date 2021-10-13 _Entry.Last_release_date 2021-10-13 _Entry.Original_release_date 2021-10-13 _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 solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Jingxuan Tang . . . 0000-0002-1520-0326 51135 2 Marco Tonelli . . . 0000-0002-7700-5745 51135 3 Yeongjoon Lee . . . 0000-0002-9156-6477 51135 4 Woonghee Lee . . . 0000-0002-0964-203X 51135 5 Ronnie Frederick . . . 0000-0002-4936-7968 51135 6 John Markley . L. . 0000-0003-1799-6134 51135 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51135 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 317 51135 '15N chemical shifts' 81 51135 '1H chemical shifts' 605 51135 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-09-16 . original BMRB . 51135 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51135 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shift assignments for D64Y mutant of holo Acyl Carrier Protein from Homo sapiens ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Jingxuan Tang . . . . 51135 1 2 Marco Tonelli . . . . 51135 1 3 Yeongjoon Lee . . . . 51135 1 4 Woonghee Lee . . . . 51135 1 5 Ronnie Frederick . . . . 51135 1 6 John Markley . L. . . 51135 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51135 _Assembly.ID 1 _Assembly.Name 'human Acyl Carrier Protein - D64Y mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _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 protein 1 $entity_1 . . yes native no no . . . 51135 1 2 cofactor 2 $entity_PNS . . no native no no . . . 51135 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51135 _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 ; SDMPPLTLEGIQDRVLYVLK LYDKIDPEKLSVNSHFMKDL GLDSLDQVEIIMAMEDEFGF EIPYIDAEKLMCPQEIVDYI ADKKDVYE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 88 _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 D64Y _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 . SER . 51135 1 2 . ASP . 51135 1 3 . MET . 51135 1 4 . PRO . 51135 1 5 . PRO . 51135 1 6 . LEU . 51135 1 7 . THR . 51135 1 8 . LEU . 51135 1 9 . GLU . 51135 1 10 . GLY . 51135 1 11 . ILE . 51135 1 12 . GLN . 51135 1 13 . ASP . 51135 1 14 . ARG . 51135 1 15 . VAL . 51135 1 16 . LEU . 51135 1 17 . TYR . 51135 1 18 . VAL . 51135 1 19 . LEU . 51135 1 20 . LYS . 51135 1 21 . LEU . 51135 1 22 . TYR . 51135 1 23 . ASP . 51135 1 24 . LYS . 51135 1 25 . ILE . 51135 1 26 . ASP . 51135 1 27 . PRO . 51135 1 28 . GLU . 51135 1 29 . LYS . 51135 1 30 . LEU . 51135 1 31 . SER . 51135 1 32 . VAL . 51135 1 33 . ASN . 51135 1 34 . SER . 51135 1 35 . HIS . 51135 1 36 . PHE . 51135 1 37 . MET . 51135 1 38 . LYS . 51135 1 39 . ASP . 51135 1 40 . LEU . 51135 1 41 . GLY . 51135 1 42 . LEU . 51135 1 43 . ASP . 51135 1 44 . SER . 51135 1 45 . LEU . 51135 1 46 . ASP . 51135 1 47 . GLN . 51135 1 48 . VAL . 51135 1 49 . GLU . 51135 1 50 . ILE . 51135 1 51 . ILE . 51135 1 52 . MET . 51135 1 53 . ALA . 51135 1 54 . MET . 51135 1 55 . GLU . 51135 1 56 . ASP . 51135 1 57 . GLU . 51135 1 58 . PHE . 51135 1 59 . GLY . 51135 1 60 . PHE . 51135 1 61 . GLU . 51135 1 62 . ILE . 51135 1 63 . PRO . 51135 1 64 . TYR . 51135 1 65 . ILE . 51135 1 66 . ASP . 51135 1 67 . ALA . 51135 1 68 . GLU . 51135 1 69 . LYS . 51135 1 70 . LEU . 51135 1 71 . MET . 51135 1 72 . CYS . 51135 1 73 . PRO . 51135 1 74 . GLN . 51135 1 75 . GLU . 51135 1 76 . ILE . 51135 1 77 . VAL . 51135 1 78 . ASP . 51135 1 79 . TYR . 51135 1 80 . ILE . 51135 1 81 . ALA . 51135 1 82 . ASP . 51135 1 83 . LYS . 51135 1 84 . LYS . 51135 1 85 . ASP . 51135 1 86 . VAL . 51135 1 87 . TYR . 51135 1 88 . GLU . 51135 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 . SER 1 1 51135 1 . ASP 2 2 51135 1 . MET 3 3 51135 1 . PRO 4 4 51135 1 . PRO 5 5 51135 1 . LEU 6 6 51135 1 . THR 7 7 51135 1 . LEU 8 8 51135 1 . GLU 9 9 51135 1 . GLY 10 10 51135 1 . ILE 11 11 51135 1 . GLN 12 12 51135 1 . ASP 13 13 51135 1 . ARG 14 14 51135 1 . VAL 15 15 51135 1 . LEU 16 16 51135 1 . TYR 17 17 51135 1 . VAL 18 18 51135 1 . LEU 19 19 51135 1 . LYS 20 20 51135 1 . LEU 21 21 51135 1 . TYR 22 22 51135 1 . ASP 23 23 51135 1 . LYS 24 24 51135 1 . ILE 25 25 51135 1 . ASP 26 26 51135 1 . PRO 27 27 51135 1 . GLU 28 28 51135 1 . LYS 29 29 51135 1 . LEU 30 30 51135 1 . SER 31 31 51135 1 . VAL 32 32 51135 1 . ASN 33 33 51135 1 . SER 34 34 51135 1 . HIS 35 35 51135 1 . PHE 36 36 51135 1 . MET 37 37 51135 1 . LYS 38 38 51135 1 . ASP 39 39 51135 1 . LEU 40 40 51135 1 . GLY 41 41 51135 1 . LEU 42 42 51135 1 . ASP 43 43 51135 1 . SER 44 44 51135 1 . LEU 45 45 51135 1 . ASP 46 46 51135 1 . GLN 47 47 51135 1 . VAL 48 48 51135 1 . GLU 49 49 51135 1 . ILE 50 50 51135 1 . ILE 51 51 51135 1 . MET 52 52 51135 1 . ALA 53 53 51135 1 . MET 54 54 51135 1 . GLU 55 55 51135 1 . ASP 56 56 51135 1 . GLU 57 57 51135 1 . PHE 58 58 51135 1 . GLY 59 59 51135 1 . PHE 60 60 51135 1 . GLU 61 61 51135 1 . ILE 62 62 51135 1 . PRO 63 63 51135 1 . TYR 64 64 51135 1 . ILE 65 65 51135 1 . ASP 66 66 51135 1 . ALA 67 67 51135 1 . GLU 68 68 51135 1 . LYS 69 69 51135 1 . LEU 70 70 51135 1 . MET 71 71 51135 1 . CYS 72 72 51135 1 . PRO 73 73 51135 1 . GLN 74 74 51135 1 . GLU 75 75 51135 1 . ILE 76 76 51135 1 . VAL 77 77 51135 1 . ASP 78 78 51135 1 . TYR 79 79 51135 1 . ILE 80 80 51135 1 . ALA 81 81 51135 1 . ASP 82 82 51135 1 . LYS 83 83 51135 1 . LYS 84 84 51135 1 . ASP 85 85 51135 1 . VAL 86 86 51135 1 . TYR 87 87 51135 1 . GLU 88 88 51135 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 51135 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name entity_PNS _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 PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 358.348 _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 4'-PHOSPHOPANTETHEINE BMRB 51135 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 51135 2 PNS 'Three letter code' 51135 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 PNS $chem_comp_PNS 51135 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 51135 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51135 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 51135 _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 . . . plasmid . . pE-SUMO . . . 51135 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 51135 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 51135 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51135 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 51135 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 51135 PNS ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; InChI InChI 1.03 51135 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 51135 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 51135 PNS 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 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 51135 PNS '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51135 PNS 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 O23 O23 O23 O23 . O . . N 0 . . . 1 N N . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 51135 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 N N . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 51135 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 N N . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 51135 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 N N . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 51135 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 N N . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 51135 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 N N . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 51135 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 N N . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 51135 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 N N . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 51135 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 N N . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 51135 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 N N . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 51135 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 N N . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 51135 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 N N . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 51135 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 N N . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 51135 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 N N . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 51135 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 N N . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 51135 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 N N . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 51135 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 N N . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 51135 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 N N . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 51135 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 N N . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 51135 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 N N . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 51135 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 N N . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 51135 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 N N . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 51135 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 N N . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 51135 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 51135 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 N N . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 51135 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 N N . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 51135 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 N N . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 51135 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 N N . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 51135 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 N N . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 51135 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 N N . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 51135 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 N N . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 51135 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 N N . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 51135 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 51135 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 51135 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 N N . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 51135 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 N N . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 51135 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 N N . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 51135 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 N N . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 51135 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 N N . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 51135 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 51135 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 N N . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 51135 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 N N . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 51135 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 N N . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 51135 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 N N . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 51135 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 N N . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 51135 PNS 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 O23 P24 N N 1 . 51135 PNS 2 . SING O23 HOP1 N N 2 . 51135 PNS 3 . SING P24 O25 N N 3 . 51135 PNS 4 . DOUB P24 O26 N N 4 . 51135 PNS 5 . SING P24 O27 N N 5 . 51135 PNS 6 . SING O25 HOP2 N N 6 . 51135 PNS 7 . SING O27 C28 N N 7 . 51135 PNS 8 . SING C28 C29 N N 8 . 51135 PNS 9 . SING C28 H282 N N 9 . 51135 PNS 10 . SING C28 H281 N N 10 . 51135 PNS 11 . SING C29 C30 N N 11 . 51135 PNS 12 . SING C29 C31 N N 12 . 51135 PNS 13 . SING C29 C32 N N 13 . 51135 PNS 14 . SING C30 H303 N N 14 . 51135 PNS 15 . SING C30 H302 N N 15 . 51135 PNS 16 . SING C30 H301 N N 16 . 51135 PNS 17 . SING C31 H313 N N 17 . 51135 PNS 18 . SING C31 H312 N N 18 . 51135 PNS 19 . SING C31 H311 N N 19 . 51135 PNS 20 . SING C32 O33 N N 20 . 51135 PNS 21 . SING C32 C34 N N 21 . 51135 PNS 22 . SING C32 H32 N N 22 . 51135 PNS 23 . SING O33 H33 N N 23 . 51135 PNS 24 . DOUB C34 O35 N N 24 . 51135 PNS 25 . SING C34 N36 N N 25 . 51135 PNS 26 . SING N36 C37 N N 26 . 51135 PNS 27 . SING N36 H36 N N 27 . 51135 PNS 28 . SING C37 C38 N N 28 . 51135 PNS 29 . SING C37 H372 N N 29 . 51135 PNS 30 . SING C37 H371 N N 30 . 51135 PNS 31 . SING C38 C39 N N 31 . 51135 PNS 32 . SING C38 H382 N N 32 . 51135 PNS 33 . SING C38 H381 N N 33 . 51135 PNS 34 . DOUB C39 O40 N N 34 . 51135 PNS 35 . SING C39 N41 N N 35 . 51135 PNS 36 . SING N41 C42 N N 36 . 51135 PNS 37 . SING N41 H41 N N 37 . 51135 PNS 38 . SING C42 C43 N N 38 . 51135 PNS 39 . SING C42 H422 N N 39 . 51135 PNS 40 . SING C42 H421 N N 40 . 51135 PNS 41 . SING C43 S44 N N 41 . 51135 PNS 42 . SING C43 H431 N N 42 . 51135 PNS 43 . SING C43 H432 N N 43 . 51135 PNS 44 . SING S44 H44 N N 44 . 51135 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51135 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human Acyl Carrier Protein - D64Y mutant' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.450 . . mM . . . . 51135 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51135 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51135 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51135 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51135 _Sample.ID 2 _Sample.Name 'Sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Acyl Carrier Protein' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.450 . . mM . . . . 51135 2 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51135 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51135 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51135 2 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 51135 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample_condition_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' 150 . mM 51135 1 pH 7.5 . pH 51135 1 pressure 1 . atm 51135 1 temperature 278 . K 51135 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51135 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51135 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51135 _Software.ID 2 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51135 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51135 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51135 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51135 _Software.ID 4 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51135 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51135 _Software.ID 5 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51135 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 51135 _Software.ID 6 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51135 6 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 51135 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name fleckvieh _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51135 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name telemark _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51135 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name jaulan _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51135 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51135 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 5 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 6 '3D HBHA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 7 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 8 '3D C(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51135 1 9 '3D H(CCO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51135 1 10 '3D H(C)CH TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51135 1 11 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 12 '3D 1H-13C NOESY aliphatic' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 13 '3D 1H-13C NOESY aromatic' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 14 '2D HBCBCGCDHD' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 15 '2D HBCBCGCDCEHE' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51135 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51135 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chemical_Shift_Reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.772 internal indirect . . . . . . 51135 1 H 1 water protons . . . . ppm 4.772 internal direct 1 . . . . . 51135 1 N 15 water protons . . . . ppm 4.772 internal indirect . . . . . . 51135 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 51135 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name backbone_sidechain_assignments _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 . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51135 1 2 '3D HNCO' . . . 51135 1 3 '3D CBCA(CO)NH' . . . 51135 1 4 '3D HNCACB' . . . 51135 1 5 '3D HN(CA)CO' . . . 51135 1 6 '3D HBHA(CO)NH' . . . 51135 1 7 '2D 1H-13C HSQC' . . . 51135 1 8 '3D C(CO)NH' . . . 51135 1 9 '3D H(CCO)NH' . . . 51135 1 10 '3D H(C)CH TOCSY' . . . 51135 1 14 '2D HBCBCGCDHD' . . . 51135 1 15 '2D HBCBCGCDCEHE' . . . 51135 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 4 $software_4 . . 51135 1 5 $software_5 . . 51135 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 2 2 ASP HA H 1 4.669 0.01 . . . . . . . 2 ASP HA . 51135 1 2 . 1 . 1 2 2 ASP HB2 H 1 2.702 0.01 . . . . . . . 2 ASP HB2 . 51135 1 3 . 1 . 1 2 2 ASP HB3 H 1 2.575 0.01 . . . . . . . 2 ASP HB3 . 51135 1 4 . 1 . 1 2 2 ASP CA C 13 54.445 0.04 . . . . . . . 2 ASP CA . 51135 1 5 . 1 . 1 2 2 ASP CB C 13 41.360 0.05 . . . . . . . 2 ASP CB . 51135 1 6 . 1 . 1 3 3 MET H H 1 8.335 0.01 . . . . . . . 3 MET H . 51135 1 7 . 1 . 1 3 3 MET CA C 13 53.248 0.00 . . . . . . . 3 MET CA . 51135 1 8 . 1 . 1 3 3 MET CB C 13 32.526 0.00 . . . . . . . 3 MET CB . 51135 1 9 . 1 . 1 3 3 MET N N 15 121.740 0.01 . . . . . . . 3 MET N . 51135 1 10 . 1 . 1 5 5 PRO HA H 1 4.436 0.01 . . . . . . . 5 PRO HA . 51135 1 11 . 1 . 1 5 5 PRO HB2 H 1 2.309 0.01 . . . . . . . 5 PRO HB2 . 51135 1 12 . 1 . 1 5 5 PRO HB3 H 1 1.886 0.01 . . . . . . . 5 PRO HB3 . 51135 1 13 . 1 . 1 5 5 PRO HG2 H 1 2.037 0.01 . . . . . . . 5 PRO HG . 51135 1 14 . 1 . 1 5 5 PRO HG3 H 1 2.037 0.01 . . . . . . . 5 PRO HG . 51135 1 15 . 1 . 1 5 5 PRO HD2 H 1 3.829 0.01 . . . . . . . 5 PRO HD2 . 51135 1 16 . 1 . 1 5 5 PRO HD3 H 1 3.665 0.01 . . . . . . . 5 PRO HD3 . 51135 1 17 . 1 . 1 5 5 PRO CA C 13 62.839 0.02 . . . . . . . 5 PRO CA . 51135 1 18 . 1 . 1 5 5 PRO CB C 13 32.112 0.01 . . . . . . . 5 PRO CB . 51135 1 19 . 1 . 1 5 5 PRO CG C 13 27.430 0.02 . . . . . . . 5 PRO CG . 51135 1 20 . 1 . 1 5 5 PRO CD C 13 50.545 0.02 . . . . . . . 5 PRO CD . 51135 1 21 . 1 . 1 6 6 LEU H H 1 8.397 0.02 . . . . . . . 6 LEU H . 51135 1 22 . 1 . 1 6 6 LEU HA H 1 4.501 0.01 . . . . . . . 6 LEU HA . 51135 1 23 . 1 . 1 6 6 LEU HB2 H 1 1.661 0.01 . . . . . . . 6 LEU HB2 . 51135 1 24 . 1 . 1 6 6 LEU HB3 H 1 1.520 0.01 . . . . . . . 6 LEU HB3 . 51135 1 25 . 1 . 1 6 6 LEU HG H 1 1.712 0.02 . . . . . . . 6 LEU HG . 51135 1 26 . 1 . 1 6 6 LEU HD11 H 1 1.000 0.01 . . . . . . . 6 LEU HD1 . 51135 1 27 . 1 . 1 6 6 LEU HD12 H 1 1.000 0.01 . . . . . . . 6 LEU HD1 . 51135 1 28 . 1 . 1 6 6 LEU HD13 H 1 1.000 0.01 . . . . . . . 6 LEU HD1 . 51135 1 29 . 1 . 1 6 6 LEU HD21 H 1 0.963 0.01 . . . . . . . 6 LEU HD2 . 51135 1 30 . 1 . 1 6 6 LEU HD22 H 1 0.963 0.01 . . . . . . . 6 LEU HD2 . 51135 1 31 . 1 . 1 6 6 LEU HD23 H 1 0.963 0.01 . . . . . . . 6 LEU HD2 . 51135 1 32 . 1 . 1 6 6 LEU CA C 13 55.049 0.03 . . . . . . . 6 LEU CA . 51135 1 33 . 1 . 1 6 6 LEU CB C 13 43.370 0.02 . . . . . . . 6 LEU CB . 51135 1 34 . 1 . 1 6 6 LEU CG C 13 26.956 0.05 . . . . . . . 6 LEU CG . 51135 1 35 . 1 . 1 6 6 LEU CD1 C 13 24.837 0.01 . . . . . . . 6 LEU CD1 . 51135 1 36 . 1 . 1 6 6 LEU CD2 C 13 24.124 0.03 . . . . . . . 6 LEU CD2 . 51135 1 37 . 1 . 1 6 6 LEU N N 15 122.924 0.04 . . . . . . . 6 LEU N . 51135 1 38 . 1 . 1 7 7 THR H H 1 7.672 0.01 . . . . . . . 7 THR H . 51135 1 39 . 1 . 1 7 7 THR HA H 1 4.736 0.00 . . . . . . . 7 THR HA . 51135 1 40 . 1 . 1 7 7 THR HB H 1 4.752 0.02 . . . . . . . 7 THR HB . 51135 1 41 . 1 . 1 7 7 THR HG21 H 1 1.216 0.01 . . . . . . . 7 THR HG2 . 51135 1 42 . 1 . 1 7 7 THR HG22 H 1 1.216 0.01 . . . . . . . 7 THR HG2 . 51135 1 43 . 1 . 1 7 7 THR HG23 H 1 1.216 0.01 . . . . . . . 7 THR HG2 . 51135 1 44 . 1 . 1 7 7 THR CA C 13 58.850 0.04 . . . . . . . 7 THR CA . 51135 1 45 . 1 . 1 7 7 THR CB C 13 72.606 0.02 . . . . . . . 7 THR CB . 51135 1 46 . 1 . 1 7 7 THR CG2 C 13 21.624 0.04 . . . . . . . 7 THR CG2 . 51135 1 47 . 1 . 1 7 7 THR N N 15 111.514 0.01 . . . . . . . 7 THR N . 51135 1 48 . 1 . 1 8 8 LEU H H 1 9.366 0.01 . . . . . . . 8 LEU H . 51135 1 49 . 1 . 1 8 8 LEU HA H 1 3.845 0.01 . . . . . . . 8 LEU HA . 51135 1 50 . 1 . 1 8 8 LEU HB2 H 1 1.618 0.01 . . . . . . . 8 LEU HB2 . 51135 1 51 . 1 . 1 8 8 LEU HB3 H 1 1.426 0.02 . . . . . . . 8 LEU HB3 . 51135 1 52 . 1 . 1 8 8 LEU HG H 1 1.469 0.01 . . . . . . . 8 LEU HG . 51135 1 53 . 1 . 1 8 8 LEU HD11 H 1 0.786 0.00 . . . . . . . 8 LEU HD1 . 51135 1 54 . 1 . 1 8 8 LEU HD12 H 1 0.786 0.00 . . . . . . . 8 LEU HD1 . 51135 1 55 . 1 . 1 8 8 LEU HD13 H 1 0.786 0.00 . . . . . . . 8 LEU HD1 . 51135 1 56 . 1 . 1 8 8 LEU HD21 H 1 0.702 0.02 . . . . . . . 8 LEU HD2 . 51135 1 57 . 1 . 1 8 8 LEU HD22 H 1 0.702 0.02 . . . . . . . 8 LEU HD2 . 51135 1 58 . 1 . 1 8 8 LEU HD23 H 1 0.702 0.02 . . . . . . . 8 LEU HD2 . 51135 1 59 . 1 . 1 8 8 LEU CA C 13 58.932 0.16 . . . . . . . 8 LEU CA . 51135 1 60 . 1 . 1 8 8 LEU CB C 13 41.348 0.02 . . . . . . . 8 LEU CB . 51135 1 61 . 1 . 1 8 8 LEU CG C 13 27.095 0.08 . . . . . . . 8 LEU CG . 51135 1 62 . 1 . 1 8 8 LEU CD1 C 13 24.953 0.00 . . . . . . . 8 LEU CD1 . 51135 1 63 . 1 . 1 8 8 LEU CD2 C 13 23.766 0.00 . . . . . . . 8 LEU CD2 . 51135 1 64 . 1 . 1 8 8 LEU N N 15 123.957 0.04 . . . . . . . 8 LEU N . 51135 1 65 . 1 . 1 9 9 GLU H H 1 8.960 0.02 . . . . . . . 9 GLU H . 51135 1 66 . 1 . 1 9 9 GLU HA H 1 3.912 0.01 . . . . . . . 9 GLU HA . 51135 1 67 . 1 . 1 9 9 GLU HB2 H 1 2.011 0.02 . . . . . . . 9 GLU HB2 . 51135 1 68 . 1 . 1 9 9 GLU HB3 H 1 1.908 0.01 . . . . . . . 9 GLU HB3 . 51135 1 69 . 1 . 1 9 9 GLU HG2 H 1 2.277 0.02 . . . . . . . 9 GLU HG . 51135 1 70 . 1 . 1 9 9 GLU HG3 H 1 2.277 0.02 . . . . . . . 9 GLU HG . 51135 1 71 . 1 . 1 9 9 GLU CA C 13 59.481 0.05 . . . . . . . 9 GLU CA . 51135 1 72 . 1 . 1 9 9 GLU CB C 13 29.746 0.01 . . . . . . . 9 GLU CB . 51135 1 73 . 1 . 1 9 9 GLU CG C 13 36.691 0.07 . . . . . . . 9 GLU CG . 51135 1 74 . 1 . 1 9 9 GLU N N 15 120.032 0.08 . . . . . . . 9 GLU N . 51135 1 75 . 1 . 1 10 10 GLY H H 1 8.125 0.01 . . . . . . . 10 GLY H . 51135 1 76 . 1 . 1 10 10 GLY HA2 H 1 4.019 0.01 . . . . . . . 10 GLY HA2 . 51135 1 77 . 1 . 1 10 10 GLY HA3 H 1 3.933 0.01 . . . . . . . 10 GLY HA3 . 51135 1 78 . 1 . 1 10 10 GLY CA C 13 46.877 0.01 . . . . . . . 10 GLY CA . 51135 1 79 . 1 . 1 10 10 GLY N N 15 108.641 0.00 . . . . . . . 10 GLY N . 51135 1 80 . 1 . 1 11 11 ILE H H 1 8.682 0.01 . . . . . . . 11 ILE H . 51135 1 81 . 1 . 1 11 11 ILE HA H 1 3.867 0.01 . . . . . . . 11 ILE HA . 51135 1 82 . 1 . 1 11 11 ILE HB H 1 2.001 0.01 . . . . . . . 11 ILE HB . 51135 1 83 . 1 . 1 11 11 ILE HG12 H 1 2.140 0.01 . . . . . . . 11 ILE HG12 . 51135 1 84 . 1 . 1 11 11 ILE HG13 H 1 0.887 0.00 . . . . . . . 11 ILE HG13 . 51135 1 85 . 1 . 1 11 11 ILE HG21 H 1 0.923 0.01 . . . . . . . 11 ILE HG2 . 51135 1 86 . 1 . 1 11 11 ILE HG22 H 1 0.923 0.01 . . . . . . . 11 ILE HG2 . 51135 1 87 . 1 . 1 11 11 ILE HG23 H 1 0.923 0.01 . . . . . . . 11 ILE HG2 . 51135 1 88 . 1 . 1 11 11 ILE HD11 H 1 0.704 0.01 . . . . . . . 11 ILE HD1 . 51135 1 89 . 1 . 1 11 11 ILE HD12 H 1 0.704 0.01 . . . . . . . 11 ILE HD1 . 51135 1 90 . 1 . 1 11 11 ILE HD13 H 1 0.704 0.01 . . . . . . . 11 ILE HD1 . 51135 1 91 . 1 . 1 11 11 ILE CA C 13 66.406 0.04 . . . . . . . 11 ILE CA . 51135 1 92 . 1 . 1 11 11 ILE CB C 13 38.212 0.03 . . . . . . . 11 ILE CB . 51135 1 93 . 1 . 1 11 11 ILE CG1 C 13 29.694 0.01 . . . . . . . 11 ILE CG1 . 51135 1 94 . 1 . 1 11 11 ILE CG2 C 13 19.664 0.05 . . . . . . . 11 ILE CG2 . 51135 1 95 . 1 . 1 11 11 ILE CD1 C 13 13.921 0.00 . . . . . . . 11 ILE CD1 . 51135 1 96 . 1 . 1 11 11 ILE N N 15 121.743 0.03 . . . . . . . 11 ILE N . 51135 1 97 . 1 . 1 12 12 GLN H H 1 8.263 0.02 . . . . . . . 12 GLN H . 51135 1 98 . 1 . 1 12 12 GLN HA H 1 3.788 0.01 . . . . . . . 12 GLN HA . 51135 1 99 . 1 . 1 12 12 GLN HB2 H 1 2.248 0.01 . . . . . . . 12 GLN HB . 51135 1 100 . 1 . 1 12 12 GLN HB3 H 1 2.248 0.01 . . . . . . . 12 GLN HB . 51135 1 101 . 1 . 1 12 12 GLN HG2 H 1 2.352 0.01 . . . . . . . 12 GLN HG2 . 51135 1 102 . 1 . 1 12 12 GLN HG3 H 1 2.080 0.01 . . . . . . . 12 GLN HG3 . 51135 1 103 . 1 . 1 12 12 GLN CA C 13 60.399 0.02 . . . . . . . 12 GLN CA . 51135 1 104 . 1 . 1 12 12 GLN CB C 13 28.732 0.03 . . . . . . . 12 GLN CB . 51135 1 105 . 1 . 1 12 12 GLN CG C 13 34.578 0.01 . . . . . . . 12 GLN CG . 51135 1 106 . 1 . 1 12 12 GLN N N 15 119.158 0.02 . . . . . . . 12 GLN N . 51135 1 107 . 1 . 1 13 13 ASP H H 1 8.526 0.01 . . . . . . . 13 ASP H . 51135 1 108 . 1 . 1 13 13 ASP HA H 1 4.417 0.01 . . . . . . . 13 ASP HA . 51135 1 109 . 1 . 1 13 13 ASP HB2 H 1 2.875 0.01 . . . . . . . 13 ASP HB2 . 51135 1 110 . 1 . 1 13 13 ASP HB3 H 1 2.700 0.01 . . . . . . . 13 ASP HB3 . 51135 1 111 . 1 . 1 13 13 ASP CA C 13 57.726 0.03 . . . . . . . 13 ASP CA . 51135 1 112 . 1 . 1 13 13 ASP CB C 13 41.198 0.10 . . . . . . . 13 ASP CB . 51135 1 113 . 1 . 1 13 13 ASP N N 15 117.947 0.01 . . . . . . . 13 ASP N . 51135 1 114 . 1 . 1 14 14 ARG H H 1 7.994 0.01 . . . . . . . 14 ARG H . 51135 1 115 . 1 . 1 14 14 ARG HA H 1 4.138 0.01 . . . . . . . 14 ARG HA . 51135 1 116 . 1 . 1 14 14 ARG HB2 H 1 2.042 0.02 . . . . . . . 14 ARG HB2 . 51135 1 117 . 1 . 1 14 14 ARG HB3 H 1 1.909 0.01 . . . . . . . 14 ARG HB3 . 51135 1 118 . 1 . 1 14 14 ARG HG2 H 1 1.694 0.02 . . . . . . . 14 ARG HG . 51135 1 119 . 1 . 1 14 14 ARG HG3 H 1 1.694 0.02 . . . . . . . 14 ARG HG . 51135 1 120 . 1 . 1 14 14 ARG HD2 H 1 3.151 0.01 . . . . . . . 14 ARG HD2 . 51135 1 121 . 1 . 1 14 14 ARG HD3 H 1 2.865 0.01 . . . . . . . 14 ARG HD3 . 51135 1 122 . 1 . 1 14 14 ARG CA C 13 58.961 0.08 . . . . . . . 14 ARG CA . 51135 1 123 . 1 . 1 14 14 ARG CB C 13 31.812 0.12 . . . . . . . 14 ARG CB . 51135 1 124 . 1 . 1 14 14 ARG CG C 13 26.710 0.03 . . . . . . . 14 ARG CG . 51135 1 125 . 1 . 1 14 14 ARG CD C 13 43.700 0.04 . . . . . . . 14 ARG CD . 51135 1 126 . 1 . 1 14 14 ARG N N 15 119.620 0.02 . . . . . . . 14 ARG N . 51135 1 127 . 1 . 1 15 15 VAL H H 1 8.978 0.01 . . . . . . . 15 VAL H . 51135 1 128 . 1 . 1 15 15 VAL HA H 1 3.702 0.01 . . . . . . . 15 VAL HA . 51135 1 129 . 1 . 1 15 15 VAL HB H 1 2.253 0.01 . . . . . . . 15 VAL HB . 51135 1 130 . 1 . 1 15 15 VAL HG11 H 1 1.268 0.01 . . . . . . . 15 VAL HG1 . 51135 1 131 . 1 . 1 15 15 VAL HG12 H 1 1.268 0.01 . . . . . . . 15 VAL HG1 . 51135 1 132 . 1 . 1 15 15 VAL HG13 H 1 1.268 0.01 . . . . . . . 15 VAL HG1 . 51135 1 133 . 1 . 1 15 15 VAL HG21 H 1 1.019 0.01 . . . . . . . 15 VAL HG2 . 51135 1 134 . 1 . 1 15 15 VAL HG22 H 1 1.019 0.01 . . . . . . . 15 VAL HG2 . 51135 1 135 . 1 . 1 15 15 VAL HG23 H 1 1.019 0.01 . . . . . . . 15 VAL HG2 . 51135 1 136 . 1 . 1 15 15 VAL CA C 13 67.349 0.03 . . . . . . . 15 VAL CA . 51135 1 137 . 1 . 1 15 15 VAL CB C 13 32.000 0.13 . . . . . . . 15 VAL CB . 51135 1 138 . 1 . 1 15 15 VAL CG1 C 13 24.663 0.00 . . . . . . . 15 VAL CG1 . 51135 1 139 . 1 . 1 15 15 VAL CG2 C 13 21.096 0.03 . . . . . . . 15 VAL CG2 . 51135 1 140 . 1 . 1 15 15 VAL N N 15 120.193 0.07 . . . . . . . 15 VAL N . 51135 1 141 . 1 . 1 16 16 LEU H H 1 8.327 0.01 . . . . . . . 16 LEU H . 51135 1 142 . 1 . 1 16 16 LEU HA H 1 4.013 0.01 . . . . . . . 16 LEU HA . 51135 1 143 . 1 . 1 16 16 LEU HB2 H 1 2.060 0.01 . . . . . . . 16 LEU HB2 . 51135 1 144 . 1 . 1 16 16 LEU HB3 H 1 1.399 0.01 . . . . . . . 16 LEU HB3 . 51135 1 145 . 1 . 1 16 16 LEU HG H 1 1.885 0.01 . . . . . . . 16 LEU HG . 51135 1 146 . 1 . 1 16 16 LEU HD11 H 1 0.946 0.00 . . . . . . . 16 LEU HD1 . 51135 1 147 . 1 . 1 16 16 LEU HD12 H 1 0.946 0.00 . . . . . . . 16 LEU HD1 . 51135 1 148 . 1 . 1 16 16 LEU HD13 H 1 0.946 0.00 . . . . . . . 16 LEU HD1 . 51135 1 149 . 1 . 1 16 16 LEU HD21 H 1 0.764 0.01 . . . . . . . 16 LEU HD2 . 51135 1 150 . 1 . 1 16 16 LEU HD22 H 1 0.764 0.01 . . . . . . . 16 LEU HD2 . 51135 1 151 . 1 . 1 16 16 LEU HD23 H 1 0.764 0.01 . . . . . . . 16 LEU HD2 . 51135 1 152 . 1 . 1 16 16 LEU CA C 13 58.181 0.09 . . . . . . . 16 LEU CA . 51135 1 153 . 1 . 1 16 16 LEU CB C 13 40.910 0.03 . . . . . . . 16 LEU CB . 51135 1 154 . 1 . 1 16 16 LEU CG C 13 27.553 0.02 . . . . . . . 16 LEU CG . 51135 1 155 . 1 . 1 16 16 LEU CD1 C 13 25.718 0.09 . . . . . . . 16 LEU CD1 . 51135 1 156 . 1 . 1 16 16 LEU CD2 C 13 22.239 0.00 . . . . . . . 16 LEU CD2 . 51135 1 157 . 1 . 1 16 16 LEU N N 15 116.917 0.01 . . . . . . . 16 LEU N . 51135 1 158 . 1 . 1 17 17 TYR H H 1 8.186 0.01 . . . . . . . 17 TYR H . 51135 1 159 . 1 . 1 17 17 TYR HA H 1 4.029 0.01 . . . . . . . 17 TYR HA . 51135 1 160 . 1 . 1 17 17 TYR HB2 H 1 3.234 0.01 . . . . . . . 17 TYR HB . 51135 1 161 . 1 . 1 17 17 TYR HB3 H 1 3.234 0.01 . . . . . . . 17 TYR HB . 51135 1 162 . 1 . 1 17 17 TYR HD1 H 1 7.037 0.00 . . . . . . . 17 TYR HD . 51135 1 163 . 1 . 1 17 17 TYR HD2 H 1 7.037 0.00 . . . . . . . 17 TYR HD . 51135 1 164 . 1 . 1 17 17 TYR HE1 H 1 6.765 0.00 . . . . . . . 17 TYR HE . 51135 1 165 . 1 . 1 17 17 TYR HE2 H 1 6.765 0.00 . . . . . . . 17 TYR HE . 51135 1 166 . 1 . 1 17 17 TYR CA C 13 61.746 0.02 . . . . . . . 17 TYR CA . 51135 1 167 . 1 . 1 17 17 TYR CB C 13 38.301 0.03 . . . . . . . 17 TYR CB . 51135 1 168 . 1 . 1 17 17 TYR CD1 C 13 133.327 0.00 . . . . . . . 17 TYR CD . 51135 1 169 . 1 . 1 17 17 TYR CD2 C 13 133.327 0.00 . . . . . . . 17 TYR CD . 51135 1 170 . 1 . 1 17 17 TYR CE1 C 13 118.223 0.00 . . . . . . . 17 TYR CE . 51135 1 171 . 1 . 1 17 17 TYR CE2 C 13 118.223 0.00 . . . . . . . 17 TYR CE . 51135 1 172 . 1 . 1 17 17 TYR N N 15 120.611 0.06 . . . . . . . 17 TYR N . 51135 1 173 . 1 . 1 18 18 VAL H H 1 7.946 0.01 . . . . . . . 18 VAL H . 51135 1 174 . 1 . 1 18 18 VAL HA H 1 3.374 0.01 . . . . . . . 18 VAL HA . 51135 1 175 . 1 . 1 18 18 VAL HB H 1 2.124 0.01 . . . . . . . 18 VAL HB . 51135 1 176 . 1 . 1 18 18 VAL HG11 H 1 1.187 0.01 . . . . . . . 18 VAL HG1 . 51135 1 177 . 1 . 1 18 18 VAL HG12 H 1 1.187 0.01 . . . . . . . 18 VAL HG1 . 51135 1 178 . 1 . 1 18 18 VAL HG13 H 1 1.187 0.01 . . . . . . . 18 VAL HG1 . 51135 1 179 . 1 . 1 18 18 VAL HG21 H 1 0.911 0.01 . . . . . . . 18 VAL HG2 . 51135 1 180 . 1 . 1 18 18 VAL HG22 H 1 0.911 0.01 . . . . . . . 18 VAL HG2 . 51135 1 181 . 1 . 1 18 18 VAL HG23 H 1 0.911 0.01 . . . . . . . 18 VAL HG2 . 51135 1 182 . 1 . 1 18 18 VAL CA C 13 66.266 0.04 . . . . . . . 18 VAL CA . 51135 1 183 . 1 . 1 18 18 VAL CB C 13 32.116 0.03 . . . . . . . 18 VAL CB . 51135 1 184 . 1 . 1 18 18 VAL CG1 C 13 23.355 0.00 . . . . . . . 18 VAL CG1 . 51135 1 185 . 1 . 1 18 18 VAL CG2 C 13 22.192 0.02 . . . . . . . 18 VAL CG2 . 51135 1 186 . 1 . 1 18 18 VAL N N 15 118.014 0.01 . . . . . . . 18 VAL N . 51135 1 187 . 1 . 1 19 19 LEU H H 1 7.789 0.01 . . . . . . . 19 LEU H . 51135 1 188 . 1 . 1 19 19 LEU HA H 1 3.930 0.01 . . . . . . . 19 LEU HA . 51135 1 189 . 1 . 1 19 19 LEU HB2 H 1 2.034 0.02 . . . . . . . 19 LEU HB2 . 51135 1 190 . 1 . 1 19 19 LEU HB3 H 1 1.305 0.01 . . . . . . . 19 LEU HB3 . 51135 1 191 . 1 . 1 19 19 LEU HG H 1 2.018 0.00 . . . . . . . 19 LEU HG . 51135 1 192 . 1 . 1 19 19 LEU HD11 H 1 0.979 0.01 . . . . . . . 19 LEU HD1 . 51135 1 193 . 1 . 1 19 19 LEU HD12 H 1 0.979 0.01 . . . . . . . 19 LEU HD1 . 51135 1 194 . 1 . 1 19 19 LEU HD13 H 1 0.979 0.01 . . . . . . . 19 LEU HD1 . 51135 1 195 . 1 . 1 19 19 LEU HD21 H 1 0.542 0.10 . . . . . . . 19 LEU HD2 . 51135 1 196 . 1 . 1 19 19 LEU HD22 H 1 0.542 0.10 . . . . . . . 19 LEU HD2 . 51135 1 197 . 1 . 1 19 19 LEU HD23 H 1 0.542 0.10 . . . . . . . 19 LEU HD2 . 51135 1 198 . 1 . 1 19 19 LEU CA C 13 57.787 0.03 . . . . . . . 19 LEU CA . 51135 1 199 . 1 . 1 19 19 LEU CB C 13 41.868 0.02 . . . . . . . 19 LEU CB . 51135 1 200 . 1 . 1 19 19 LEU CG C 13 27.602 0.84 . . . . . . . 19 LEU CG . 51135 1 201 . 1 . 1 19 19 LEU CD1 C 13 26.411 1.82 . . . . . . . 19 LEU CD1 . 51135 1 202 . 1 . 1 19 19 LEU CD2 C 13 24.016 0.00 . . . . . . . 19 LEU CD2 . 51135 1 203 . 1 . 1 19 19 LEU N N 15 117.903 0.01 . . . . . . . 19 LEU N . 51135 1 204 . 1 . 1 20 20 LYS H H 1 8.054 0.01 . . . . . . . 20 LYS H . 51135 1 205 . 1 . 1 20 20 LYS HA H 1 3.857 0.00 . . . . . . . 20 LYS HA . 51135 1 206 . 1 . 1 20 20 LYS HB2 H 1 1.823 0.02 . . . . . . . 20 LYS HB2 . 51135 1 207 . 1 . 1 20 20 LYS HB3 H 1 1.703 0.00 . . . . . . . 20 LYS HB3 . 51135 1 208 . 1 . 1 20 20 LYS HG2 H 1 1.687 0.02 . . . . . . . 20 LYS HG2 . 51135 1 209 . 1 . 1 20 20 LYS HG3 H 1 1.220 0.01 . . . . . . . 20 LYS HG3 . 51135 1 210 . 1 . 1 20 20 LYS HD2 H 1 1.679 0.01 . . . . . . . 20 LYS HD . 51135 1 211 . 1 . 1 20 20 LYS HD3 H 1 1.679 0.01 . . . . . . . 20 LYS HD . 51135 1 212 . 1 . 1 20 20 LYS HE2 H 1 2.843 0.02 . . . . . . . 20 LYS HE2 . 51135 1 213 . 1 . 1 20 20 LYS HE3 H 1 2.919 0.01 . . . . . . . 20 LYS HE3 . 51135 1 214 . 1 . 1 20 20 LYS CA C 13 59.206 0.02 . . . . . . . 20 LYS CA . 51135 1 215 . 1 . 1 20 20 LYS CB C 13 32.114 0.02 . . . . . . . 20 LYS CB . 51135 1 216 . 1 . 1 20 20 LYS CG C 13 27.245 0.07 . . . . . . . 20 LYS CG . 51135 1 217 . 1 . 1 20 20 LYS CD C 13 29.776 0.00 . . . . . . . 20 LYS CD . 51135 1 218 . 1 . 1 20 20 LYS CE C 13 42.261 0.01 . . . . . . . 20 LYS CE . 51135 1 219 . 1 . 1 20 20 LYS N N 15 116.605 0.20 . . . . . . . 20 LYS N . 51135 1 220 . 1 . 1 21 21 LEU H H 1 7.180 0.02 . . . . . . . 21 LEU H . 51135 1 221 . 1 . 1 21 21 LEU HA H 1 4.115 0.01 . . . . . . . 21 LEU HA . 51135 1 222 . 1 . 1 21 21 LEU HB2 H 1 1.768 0.01 . . . . . . . 21 LEU HB2 . 51135 1 223 . 1 . 1 21 21 LEU HB3 H 1 1.488 0.01 . . . . . . . 21 LEU HB3 . 51135 1 224 . 1 . 1 21 21 LEU HG H 1 1.491 0.01 . . . . . . . 21 LEU HG . 51135 1 225 . 1 . 1 21 21 LEU HD11 H 1 0.673 0.00 . . . . . . . 21 LEU HD1 . 51135 1 226 . 1 . 1 21 21 LEU HD12 H 1 0.673 0.00 . . . . . . . 21 LEU HD1 . 51135 1 227 . 1 . 1 21 21 LEU HD13 H 1 0.673 0.00 . . . . . . . 21 LEU HD1 . 51135 1 228 . 1 . 1 21 21 LEU HD21 H 1 0.682 0.00 . . . . . . . 21 LEU HD2 . 51135 1 229 . 1 . 1 21 21 LEU HD22 H 1 0.682 0.00 . . . . . . . 21 LEU HD2 . 51135 1 230 . 1 . 1 21 21 LEU HD23 H 1 0.682 0.00 . . . . . . . 21 LEU HD2 . 51135 1 231 . 1 . 1 21 21 LEU CA C 13 55.121 0.02 . . . . . . . 21 LEU CA . 51135 1 232 . 1 . 1 21 21 LEU CB C 13 42.119 0.01 . . . . . . . 21 LEU CB . 51135 1 233 . 1 . 1 21 21 LEU CG C 13 26.193 0.04 . . . . . . . 21 LEU CG . 51135 1 234 . 1 . 1 21 21 LEU CD1 C 13 25.353 0.00 . . . . . . . 21 LEU CD1 . 51135 1 235 . 1 . 1 21 21 LEU CD2 C 13 22.405 0.01 . . . . . . . 21 LEU CD2 . 51135 1 236 . 1 . 1 21 21 LEU N N 15 117.914 0.10 . . . . . . . 21 LEU N . 51135 1 237 . 1 . 1 22 22 TYR H H 1 7.683 0.01 . . . . . . . 22 TYR H . 51135 1 238 . 1 . 1 22 22 TYR HA H 1 4.524 0.01 . . . . . . . 22 TYR HA . 51135 1 239 . 1 . 1 22 22 TYR HB2 H 1 3.258 0.02 . . . . . . . 22 TYR HB2 . 51135 1 240 . 1 . 1 22 22 TYR HB3 H 1 2.863 0.02 . . . . . . . 22 TYR HB3 . 51135 1 241 . 1 . 1 22 22 TYR HD1 H 1 7.021 0.00 . . . . . . . 22 TYR HD . 51135 1 242 . 1 . 1 22 22 TYR HD2 H 1 7.021 0.00 . . . . . . . 22 TYR HD . 51135 1 243 . 1 . 1 22 22 TYR HE1 H 1 6.627 0.00 . . . . . . . 22 TYR HE . 51135 1 244 . 1 . 1 22 22 TYR HE2 H 1 6.627 0.00 . . . . . . . 22 TYR HE . 51135 1 245 . 1 . 1 22 22 TYR CA C 13 58.363 0.04 . . . . . . . 22 TYR CA . 51135 1 246 . 1 . 1 22 22 TYR CB C 13 38.175 0.03 . . . . . . . 22 TYR CB . 51135 1 247 . 1 . 1 22 22 TYR CD1 C 13 132.202 0.00 . . . . . . . 22 TYR CD . 51135 1 248 . 1 . 1 22 22 TYR CD2 C 13 132.202 0.00 . . . . . . . 22 TYR CD . 51135 1 249 . 1 . 1 22 22 TYR CE1 C 13 118.020 0.00 . . . . . . . 22 TYR CE . 51135 1 250 . 1 . 1 22 22 TYR CE2 C 13 118.020 0.00 . . . . . . . 22 TYR CE . 51135 1 251 . 1 . 1 22 22 TYR N N 15 123.653 0.02 . . . . . . . 22 TYR N . 51135 1 252 . 1 . 1 23 23 ASP H H 1 8.208 0.01 . . . . . . . 23 ASP H . 51135 1 253 . 1 . 1 23 23 ASP HA H 1 4.207 0.01 . . . . . . . 23 ASP HA . 51135 1 254 . 1 . 1 23 23 ASP HB2 H 1 2.615 0.03 . . . . . . . 23 ASP HB . 51135 1 255 . 1 . 1 23 23 ASP HB3 H 1 2.615 0.03 . . . . . . . 23 ASP HB . 51135 1 256 . 1 . 1 23 23 ASP CA C 13 57.202 0.08 . . . . . . . 23 ASP CA . 51135 1 257 . 1 . 1 23 23 ASP CB C 13 41.086 0.19 . . . . . . . 23 ASP CB . 51135 1 258 . 1 . 1 23 23 ASP N N 15 126.924 0.01 . . . . . . . 23 ASP N . 51135 1 259 . 1 . 1 24 24 LYS H H 1 6.203 0.01 . . . . . . . 24 LYS H . 51135 1 260 . 1 . 1 24 24 LYS HA H 1 4.095 0.01 . . . . . . . 24 LYS HA . 51135 1 261 . 1 . 1 24 24 LYS HB2 H 1 1.850 0.01 . . . . . . . 24 LYS HB2 . 51135 1 262 . 1 . 1 24 24 LYS HB3 H 1 1.302 0.01 . . . . . . . 24 LYS HB3 . 51135 1 263 . 1 . 1 24 24 LYS HG2 H 1 1.305 0.01 . . . . . . . 24 LYS HG2 . 51135 1 264 . 1 . 1 24 24 LYS HG3 H 1 1.229 0.02 . . . . . . . 24 LYS HG3 . 51135 1 265 . 1 . 1 24 24 LYS HD2 H 1 1.663 0.01 . . . . . . . 24 LYS HD . 51135 1 266 . 1 . 1 24 24 LYS HD3 H 1 1.663 0.01 . . . . . . . 24 LYS HD . 51135 1 267 . 1 . 1 24 24 LYS HE2 H 1 2.958 0.02 . . . . . . . 24 LYS HE . 51135 1 268 . 1 . 1 24 24 LYS HE3 H 1 2.958 0.02 . . . . . . . 24 LYS HE . 51135 1 269 . 1 . 1 24 24 LYS CA C 13 57.066 0.04 . . . . . . . 24 LYS CA . 51135 1 270 . 1 . 1 24 24 LYS CB C 13 33.783 0.01 . . . . . . . 24 LYS CB . 51135 1 271 . 1 . 1 24 24 LYS CG C 13 25.734 0.01 . . . . . . . 24 LYS CG . 51135 1 272 . 1 . 1 24 24 LYS CD C 13 29.422 0.02 . . . . . . . 24 LYS CD . 51135 1 273 . 1 . 1 24 24 LYS CE C 13 42.147 0.01 . . . . . . . 24 LYS CE . 51135 1 274 . 1 . 1 24 24 LYS N N 15 114.554 0.04 . . . . . . . 24 LYS N . 51135 1 275 . 1 . 1 25 25 ILE H H 1 7.852 0.01 . . . . . . . 25 ILE H . 51135 1 276 . 1 . 1 25 25 ILE HA H 1 4.036 0.01 . . . . . . . 25 ILE HA . 51135 1 277 . 1 . 1 25 25 ILE HB H 1 2.280 0.01 . . . . . . . 25 ILE HB . 51135 1 278 . 1 . 1 25 25 ILE HG12 H 1 1.826 0.01 . . . . . . . 25 ILE HG12 . 51135 1 279 . 1 . 1 25 25 ILE HG13 H 1 1.125 0.01 . . . . . . . 25 ILE HG13 . 51135 1 280 . 1 . 1 25 25 ILE HG21 H 1 0.774 0.01 . . . . . . . 25 ILE HG2 . 51135 1 281 . 1 . 1 25 25 ILE HG22 H 1 0.774 0.01 . . . . . . . 25 ILE HG2 . 51135 1 282 . 1 . 1 25 25 ILE HG23 H 1 0.774 0.01 . . . . . . . 25 ILE HG2 . 51135 1 283 . 1 . 1 25 25 ILE HD11 H 1 0.984 0.01 . . . . . . . 25 ILE HD1 . 51135 1 284 . 1 . 1 25 25 ILE HD12 H 1 0.984 0.01 . . . . . . . 25 ILE HD1 . 51135 1 285 . 1 . 1 25 25 ILE HD13 H 1 0.984 0.01 . . . . . . . 25 ILE HD1 . 51135 1 286 . 1 . 1 25 25 ILE CA C 13 61.101 0.02 . . . . . . . 25 ILE CA . 51135 1 287 . 1 . 1 25 25 ILE CB C 13 38.913 0.04 . . . . . . . 25 ILE CB . 51135 1 288 . 1 . 1 25 25 ILE CG1 C 13 29.956 0.01 . . . . . . . 25 ILE CG1 . 51135 1 289 . 1 . 1 25 25 ILE CG2 C 13 18.047 0.00 . . . . . . . 25 ILE CG2 . 51135 1 290 . 1 . 1 25 25 ILE CD1 C 13 13.869 0.00 . . . . . . . 25 ILE CD1 . 51135 1 291 . 1 . 1 25 25 ILE N N 15 119.577 0.01 . . . . . . . 25 ILE N . 51135 1 292 . 1 . 1 26 26 ASP H H 1 8.254 0.02 . . . . . . . 26 ASP H . 51135 1 293 . 1 . 1 26 26 ASP CA C 13 50.462 0.00 . . . . . . . 26 ASP CA . 51135 1 294 . 1 . 1 26 26 ASP CB C 13 41.297 0.00 . . . . . . . 26 ASP CB . 51135 1 295 . 1 . 1 26 26 ASP N N 15 128.680 0.01 . . . . . . . 26 ASP N . 51135 1 296 . 1 . 1 27 27 PRO HA H 1 4.110 0.01 . . . . . . . 27 PRO HA . 51135 1 297 . 1 . 1 27 27 PRO HB2 H 1 2.310 0.01 . . . . . . . 27 PRO HB2 . 51135 1 298 . 1 . 1 27 27 PRO HB3 H 1 2.106 0.01 . . . . . . . 27 PRO HB3 . 51135 1 299 . 1 . 1 27 27 PRO HG2 H 1 2.119 0.01 . . . . . . . 27 PRO HG . 51135 1 300 . 1 . 1 27 27 PRO HG3 H 1 2.119 0.01 . . . . . . . 27 PRO HG . 51135 1 301 . 1 . 1 27 27 PRO HD2 H 1 4.339 0.01 . . . . . . . 27 PRO HD2 . 51135 1 302 . 1 . 1 27 27 PRO HD3 H 1 4.037 0.01 . . . . . . . 27 PRO HD3 . 51135 1 303 . 1 . 1 27 27 PRO CA C 13 64.755 0.01 . . . . . . . 27 PRO CA . 51135 1 304 . 1 . 1 27 27 PRO CB C 13 32.436 0.03 . . . . . . . 27 PRO CB . 51135 1 305 . 1 . 1 27 27 PRO CG C 13 27.456 0.02 . . . . . . . 27 PRO CG . 51135 1 306 . 1 . 1 27 27 PRO CD C 13 51.213 0.01 . . . . . . . 27 PRO CD . 51135 1 307 . 1 . 1 28 28 GLU H H 1 8.312 0.01 . . . . . . . 28 GLU H . 51135 1 308 . 1 . 1 28 28 GLU HA H 1 4.163 0.01 . . . . . . . 28 GLU HA . 51135 1 309 . 1 . 1 28 28 GLU HB2 H 1 2.065 0.01 . . . . . . . 28 GLU HB . 51135 1 310 . 1 . 1 28 28 GLU HB3 H 1 2.065 0.01 . . . . . . . 28 GLU HB . 51135 1 311 . 1 . 1 28 28 GLU HG2 H 1 2.391 0.01 . . . . . . . 28 GLU HG2 . 51135 1 312 . 1 . 1 28 28 GLU HG3 H 1 2.252 0.01 . . . . . . . 28 GLU HG3 . 51135 1 313 . 1 . 1 28 28 GLU CA C 13 57.881 0.03 . . . . . . . 28 GLU CA . 51135 1 314 . 1 . 1 28 28 GLU CB C 13 29.594 0.04 . . . . . . . 28 GLU CB . 51135 1 315 . 1 . 1 28 28 GLU CG C 13 37.011 0.03 . . . . . . . 28 GLU CG . 51135 1 316 . 1 . 1 28 28 GLU N N 15 116.082 0.03 . . . . . . . 28 GLU N . 51135 1 317 . 1 . 1 29 29 LYS H H 1 7.630 0.01 . . . . . . . 29 LYS H . 51135 1 318 . 1 . 1 29 29 LYS HA H 1 4.332 0.01 . . . . . . . 29 LYS HA . 51135 1 319 . 1 . 1 29 29 LYS HB2 H 1 1.935 0.01 . . . . . . . 29 LYS HB2 . 51135 1 320 . 1 . 1 29 29 LYS HB3 H 1 1.694 0.02 . . . . . . . 29 LYS HB3 . 51135 1 321 . 1 . 1 29 29 LYS HG2 H 1 1.442 0.01 . . . . . . . 29 LYS HG2 . 51135 1 322 . 1 . 1 29 29 LYS HG3 H 1 1.325 0.01 . . . . . . . 29 LYS HG3 . 51135 1 323 . 1 . 1 29 29 LYS HD2 H 1 1.712 0.01 . . . . . . . 29 LYS HD . 51135 1 324 . 1 . 1 29 29 LYS HD3 H 1 1.712 0.01 . . . . . . . 29 LYS HD . 51135 1 325 . 1 . 1 29 29 LYS HE2 H 1 3.022 0.01 . . . . . . . 29 LYS HE . 51135 1 326 . 1 . 1 29 29 LYS HE3 H 1 3.022 0.01 . . . . . . . 29 LYS HE . 51135 1 327 . 1 . 1 29 29 LYS CA C 13 55.456 0.02 . . . . . . . 29 LYS CA . 51135 1 328 . 1 . 1 29 29 LYS CB C 13 34.148 0.02 . . . . . . . 29 LYS CB . 51135 1 329 . 1 . 1 29 29 LYS CG C 13 25.425 0.01 . . . . . . . 29 LYS CG . 51135 1 330 . 1 . 1 29 29 LYS CD C 13 29.181 0.04 . . . . . . . 29 LYS CD . 51135 1 331 . 1 . 1 29 29 LYS CE C 13 42.245 0.04 . . . . . . . 29 LYS CE . 51135 1 332 . 1 . 1 29 29 LYS N N 15 116.884 0.01 . . . . . . . 29 LYS N . 51135 1 333 . 1 . 1 30 30 LEU H H 1 6.920 0.01 . . . . . . . 30 LEU H . 51135 1 334 . 1 . 1 30 30 LEU HA H 1 4.187 0.01 . . . . . . . 30 LEU HA . 51135 1 335 . 1 . 1 30 30 LEU HB2 H 1 1.869 0.01 . . . . . . . 30 LEU HB2 . 51135 1 336 . 1 . 1 30 30 LEU HB3 H 1 1.265 0.01 . . . . . . . 30 LEU HB3 . 51135 1 337 . 1 . 1 30 30 LEU HG H 1 1.389 0.01 . . . . . . . 30 LEU HG . 51135 1 338 . 1 . 1 30 30 LEU HD11 H 1 0.944 0.04 . . . . . . . 30 LEU HD1 . 51135 1 339 . 1 . 1 30 30 LEU HD12 H 1 0.944 0.04 . . . . . . . 30 LEU HD1 . 51135 1 340 . 1 . 1 30 30 LEU HD13 H 1 0.944 0.04 . . . . . . . 30 LEU HD1 . 51135 1 341 . 1 . 1 30 30 LEU HD21 H 1 0.944 0.05 . . . . . . . 30 LEU HD2 . 51135 1 342 . 1 . 1 30 30 LEU HD22 H 1 0.944 0.05 . . . . . . . 30 LEU HD2 . 51135 1 343 . 1 . 1 30 30 LEU HD23 H 1 0.944 0.05 . . . . . . . 30 LEU HD2 . 51135 1 344 . 1 . 1 30 30 LEU CA C 13 55.800 0.03 . . . . . . . 30 LEU CA . 51135 1 345 . 1 . 1 30 30 LEU CB C 13 43.016 0.02 . . . . . . . 30 LEU CB . 51135 1 346 . 1 . 1 30 30 LEU CG C 13 27.031 0.13 . . . . . . . 30 LEU CG . 51135 1 347 . 1 . 1 30 30 LEU CD1 C 13 27.206 0.04 . . . . . . . 30 LEU CD1 . 51135 1 348 . 1 . 1 30 30 LEU CD2 C 13 23.834 0.01 . . . . . . . 30 LEU CD2 . 51135 1 349 . 1 . 1 30 30 LEU N N 15 120.347 0.00 . . . . . . . 30 LEU N . 51135 1 350 . 1 . 1 31 31 SER H H 1 8.890 0.01 . . . . . . . 31 SER H . 51135 1 351 . 1 . 1 31 31 SER HA H 1 4.787 0.01 . . . . . . . 31 SER HA . 51135 1 352 . 1 . 1 31 31 SER HB2 H 1 4.102 0.01 . . . . . . . 31 SER HB2 . 51135 1 353 . 1 . 1 31 31 SER HB3 H 1 3.892 0.01 . . . . . . . 31 SER HB3 . 51135 1 354 . 1 . 1 31 31 SER CA C 13 56.427 0.03 . . . . . . . 31 SER CA . 51135 1 355 . 1 . 1 31 31 SER CB C 13 66.317 0.13 . . . . . . . 31 SER CB . 51135 1 356 . 1 . 1 31 31 SER N N 15 123.070 0.04 . . . . . . . 31 SER N . 51135 1 357 . 1 . 1 32 32 VAL H H 1 8.837 0.01 . . . . . . . 32 VAL H . 51135 1 358 . 1 . 1 32 32 VAL HA H 1 3.901 0.01 . . . . . . . 32 VAL HA . 51135 1 359 . 1 . 1 32 32 VAL HB H 1 2.193 0.01 . . . . . . . 32 VAL HB . 51135 1 360 . 1 . 1 32 32 VAL HG11 H 1 1.014 0.02 . . . . . . . 32 VAL HG1 . 51135 1 361 . 1 . 1 32 32 VAL HG12 H 1 1.014 0.02 . . . . . . . 32 VAL HG1 . 51135 1 362 . 1 . 1 32 32 VAL HG13 H 1 1.014 0.02 . . . . . . . 32 VAL HG1 . 51135 1 363 . 1 . 1 32 32 VAL HG21 H 1 0.999 0.00 . . . . . . . 32 VAL HG2 . 51135 1 364 . 1 . 1 32 32 VAL HG22 H 1 0.999 0.00 . . . . . . . 32 VAL HG2 . 51135 1 365 . 1 . 1 32 32 VAL HG23 H 1 0.999 0.00 . . . . . . . 32 VAL HG2 . 51135 1 366 . 1 . 1 32 32 VAL CA C 13 64.946 0.03 . . . . . . . 32 VAL CA . 51135 1 367 . 1 . 1 32 32 VAL CB C 13 31.829 0.03 . . . . . . . 32 VAL CB . 51135 1 368 . 1 . 1 32 32 VAL CG1 C 13 20.785 0.04 . . . . . . . 32 VAL CG1 . 51135 1 369 . 1 . 1 32 32 VAL CG2 C 13 20.090 0.02 . . . . . . . 32 VAL CG2 . 51135 1 370 . 1 . 1 32 32 VAL N N 15 117.118 0.01 . . . . . . . 32 VAL N . 51135 1 371 . 1 . 1 33 33 ASN H H 1 7.853 0.01 . . . . . . . 33 ASN H . 51135 1 372 . 1 . 1 33 33 ASN HA H 1 4.986 0.01 . . . . . . . 33 ASN HA . 51135 1 373 . 1 . 1 33 33 ASN HB2 H 1 2.932 0.01 . . . . . . . 33 ASN HB2 . 51135 1 374 . 1 . 1 33 33 ASN HB3 H 1 2.634 0.01 . . . . . . . 33 ASN HB3 . 51135 1 375 . 1 . 1 33 33 ASN CA C 13 52.491 0.02 . . . . . . . 33 ASN CA . 51135 1 376 . 1 . 1 33 33 ASN CB C 13 39.702 0.02 . . . . . . . 33 ASN CB . 51135 1 377 . 1 . 1 33 33 ASN N N 15 114.401 0.02 . . . . . . . 33 ASN N . 51135 1 378 . 1 . 1 34 34 SER H H 1 7.560 0.01 . . . . . . . 34 SER H . 51135 1 379 . 1 . 1 34 34 SER HA H 1 4.190 0.01 . . . . . . . 34 SER HA . 51135 1 380 . 1 . 1 34 34 SER HB2 H 1 3.823 0.02 . . . . . . . 34 SER HB . 51135 1 381 . 1 . 1 34 34 SER HB3 H 1 3.823 0.02 . . . . . . . 34 SER HB . 51135 1 382 . 1 . 1 34 34 SER CA C 13 59.641 0.03 . . . . . . . 34 SER CA . 51135 1 383 . 1 . 1 34 34 SER CB C 13 64.062 0.04 . . . . . . . 34 SER CB . 51135 1 384 . 1 . 1 34 34 SER N N 15 118.778 0.02 . . . . . . . 34 SER N . 51135 1 385 . 1 . 1 35 35 HIS H H 1 10.097 0.01 . . . . . . . 35 HIS H . 51135 1 386 . 1 . 1 35 35 HIS HA H 1 4.526 0.01 . . . . . . . 35 HIS HA . 51135 1 387 . 1 . 1 35 35 HIS HB2 H 1 3.189 0.01 . . . . . . . 35 HIS HB2 . 51135 1 388 . 1 . 1 35 35 HIS HB3 H 1 2.959 0.01 . . . . . . . 35 HIS HB3 . 51135 1 389 . 1 . 1 35 35 HIS HD2 H 1 7.202 0.00 . . . . . . . 35 HIS HD2 . 51135 1 390 . 1 . 1 35 35 HIS HE1 H 1 7.951 0.00 . . . . . . . 35 HIS HE1 . 51135 1 391 . 1 . 1 35 35 HIS CA C 13 57.090 0.02 . . . . . . . 35 HIS CA . 51135 1 392 . 1 . 1 35 35 HIS CB C 13 32.645 0.03 . . . . . . . 35 HIS CB . 51135 1 393 . 1 . 1 35 35 HIS CD2 C 13 119.716 0.00 . . . . . . . 35 HIS CD2 . 51135 1 394 . 1 . 1 35 35 HIS CE1 C 13 139.114 0.00 . . . . . . . 35 HIS CE1 . 51135 1 395 . 1 . 1 35 35 HIS N N 15 128.110 0.01 . . . . . . . 35 HIS N . 51135 1 396 . 1 . 1 36 36 PHE H H 1 8.867 0.01 . . . . . . . 36 PHE H . 51135 1 397 . 1 . 1 36 36 PHE HA H 1 4.310 0.01 . . . . . . . 36 PHE HA . 51135 1 398 . 1 . 1 36 36 PHE HB2 H 1 3.154 0.02 . . . . . . . 36 PHE HB2 . 51135 1 399 . 1 . 1 36 36 PHE HB3 H 1 2.813 0.02 . . . . . . . 36 PHE HB3 . 51135 1 400 . 1 . 1 36 36 PHE HD1 H 1 7.166 0.00 . . . . . . . 36 PHE HD . 51135 1 401 . 1 . 1 36 36 PHE HD2 H 1 7.166 0.00 . . . . . . . 36 PHE HD . 51135 1 402 . 1 . 1 36 36 PHE HE1 H 1 6.960 0.00 . . . . . . . 36 PHE HE . 51135 1 403 . 1 . 1 36 36 PHE HE2 H 1 6.960 0.00 . . . . . . . 36 PHE HE . 51135 1 404 . 1 . 1 36 36 PHE HZ H 1 6.639 0.00 . . . . . . . 36 PHE HZ . 51135 1 405 . 1 . 1 36 36 PHE CA C 13 60.019 0.04 . . . . . . . 36 PHE CA . 51135 1 406 . 1 . 1 36 36 PHE CB C 13 38.044 0.04 . . . . . . . 36 PHE CB . 51135 1 407 . 1 . 1 36 36 PHE CD1 C 13 130.926 0.00 . . . . . . . 36 PHE CD . 51135 1 408 . 1 . 1 36 36 PHE CD2 C 13 130.926 0.00 . . . . . . . 36 PHE CD . 51135 1 409 . 1 . 1 36 36 PHE CE1 C 13 129.962 0.00 . . . . . . . 36 PHE CE . 51135 1 410 . 1 . 1 36 36 PHE CE2 C 13 129.962 0.00 . . . . . . . 36 PHE CE . 51135 1 411 . 1 . 1 36 36 PHE CZ C 13 127.475 0.00 . . . . . . . 36 PHE CZ . 51135 1 412 . 1 . 1 36 36 PHE N N 15 127.508 0.01 . . . . . . . 36 PHE N . 51135 1 413 . 1 . 1 37 37 MET H H 1 8.623 0.01 . . . . . . . 37 MET H . 51135 1 414 . 1 . 1 37 37 MET HA H 1 4.956 0.01 . . . . . . . 37 MET HA . 51135 1 415 . 1 . 1 37 37 MET HB2 H 1 2.373 0.01 . . . . . . . 37 MET HB2 . 51135 1 416 . 1 . 1 37 37 MET HB3 H 1 2.192 0.01 . . . . . . . 37 MET HB3 . 51135 1 417 . 1 . 1 37 37 MET HG2 H 1 2.705 0.01 . . . . . . . 37 MET HG . 51135 1 418 . 1 . 1 37 37 MET HG3 H 1 2.705 0.01 . . . . . . . 37 MET HG . 51135 1 419 . 1 . 1 37 37 MET CA C 13 58.095 0.02 . . . . . . . 37 MET CA . 51135 1 420 . 1 . 1 37 37 MET CB C 13 34.281 0.03 . . . . . . . 37 MET CB . 51135 1 421 . 1 . 1 37 37 MET CG C 13 32.859 0.00 . . . . . . . 37 MET CG . 51135 1 422 . 1 . 1 37 37 MET N N 15 114.739 0.01 . . . . . . . 37 MET N . 51135 1 423 . 1 . 1 38 38 LYS H H 1 9.754 0.01 . . . . . . . 38 LYS H . 51135 1 424 . 1 . 1 38 38 LYS HA H 1 4.004 0.01 . . . . . . . 38 LYS HA . 51135 1 425 . 1 . 1 38 38 LYS HB2 H 1 1.729 0.06 . . . . . . . 38 LYS HB2 . 51135 1 426 . 1 . 1 38 38 LYS HB3 H 1 1.372 0.01 . . . . . . . 38 LYS HB3 . 51135 1 427 . 1 . 1 38 38 LYS HG2 H 1 1.250 0.01 . . . . . . . 38 LYS HG2 . 51135 1 428 . 1 . 1 38 38 LYS HG3 H 1 1.034 0.01 . . . . . . . 38 LYS HG3 . 51135 1 429 . 1 . 1 38 38 LYS HD2 H 1 1.378 0.01 . . . . . . . 38 LYS HD2 . 51135 1 430 . 1 . 1 38 38 LYS HD3 H 1 1.243 0.00 . . . . . . . 38 LYS HD3 . 51135 1 431 . 1 . 1 38 38 LYS HE2 H 1 2.655 0.04 . . . . . . . 38 LYS HE2 . 51135 1 432 . 1 . 1 38 38 LYS HE3 H 1 2.614 0.00 . . . . . . . 38 LYS HE3 . 51135 1 433 . 1 . 1 38 38 LYS CA C 13 59.691 0.01 . . . . . . . 38 LYS CA . 51135 1 434 . 1 . 1 38 38 LYS CB C 13 32.891 0.03 . . . . . . . 38 LYS CB . 51135 1 435 . 1 . 1 38 38 LYS CG C 13 25.451 0.01 . . . . . . . 38 LYS CG . 51135 1 436 . 1 . 1 38 38 LYS CD C 13 28.923 0.01 . . . . . . . 38 LYS CD . 51135 1 437 . 1 . 1 38 38 LYS CE C 13 41.602 0.02 . . . . . . . 38 LYS CE . 51135 1 438 . 1 . 1 38 38 LYS N N 15 120.945 0.01 . . . . . . . 38 LYS N . 51135 1 439 . 1 . 1 39 39 ASP H H 1 8.188 0.02 . . . . . . . 39 ASP H . 51135 1 440 . 1 . 1 39 39 ASP HA H 1 5.101 0.01 . . . . . . . 39 ASP HA . 51135 1 441 . 1 . 1 39 39 ASP HB2 H 1 3.171 0.01 . . . . . . . 39 ASP HB2 . 51135 1 442 . 1 . 1 39 39 ASP HB3 H 1 2.834 0.01 . . . . . . . 39 ASP HB3 . 51135 1 443 . 1 . 1 39 39 ASP CA C 13 56.008 0.04 . . . . . . . 39 ASP CA . 51135 1 444 . 1 . 1 39 39 ASP CB C 13 41.928 0.04 . . . . . . . 39 ASP CB . 51135 1 445 . 1 . 1 39 39 ASP N N 15 113.420 0.07 . . . . . . . 39 ASP N . 51135 1 446 . 1 . 1 40 40 LEU H H 1 7.327 0.01 . . . . . . . 40 LEU H . 51135 1 447 . 1 . 1 40 40 LEU HA H 1 4.618 0.01 . . . . . . . 40 LEU HA . 51135 1 448 . 1 . 1 40 40 LEU HB2 H 1 2.506 0.02 . . . . . . . 40 LEU HB2 . 51135 1 449 . 1 . 1 40 40 LEU HB3 H 1 1.783 0.01 . . . . . . . 40 LEU HB3 . 51135 1 450 . 1 . 1 40 40 LEU HG H 1 1.593 0.02 . . . . . . . 40 LEU HG . 51135 1 451 . 1 . 1 40 40 LEU HD11 H 1 1.058 0.01 . . . . . . . 40 LEU HD1 . 51135 1 452 . 1 . 1 40 40 LEU HD12 H 1 1.058 0.01 . . . . . . . 40 LEU HD1 . 51135 1 453 . 1 . 1 40 40 LEU HD13 H 1 1.058 0.01 . . . . . . . 40 LEU HD1 . 51135 1 454 . 1 . 1 40 40 LEU HD21 H 1 0.911 0.01 . . . . . . . 40 LEU HD2 . 51135 1 455 . 1 . 1 40 40 LEU HD22 H 1 0.911 0.01 . . . . . . . 40 LEU HD2 . 51135 1 456 . 1 . 1 40 40 LEU HD23 H 1 0.911 0.01 . . . . . . . 40 LEU HD2 . 51135 1 457 . 1 . 1 40 40 LEU CA C 13 54.562 0.02 . . . . . . . 40 LEU CA . 51135 1 458 . 1 . 1 40 40 LEU CB C 13 41.963 0.06 . . . . . . . 40 LEU CB . 51135 1 459 . 1 . 1 40 40 LEU CG C 13 26.806 0.20 . . . . . . . 40 LEU CG . 51135 1 460 . 1 . 1 40 40 LEU CD1 C 13 26.430 0.00 . . . . . . . 40 LEU CD1 . 51135 1 461 . 1 . 1 40 40 LEU CD2 C 13 22.303 0.02 . . . . . . . 40 LEU CD2 . 51135 1 462 . 1 . 1 40 40 LEU N N 15 114.310 0.01 . . . . . . . 40 LEU N . 51135 1 463 . 1 . 1 41 41 GLY H H 1 7.286 0.01 . . . . . . . 41 GLY H . 51135 1 464 . 1 . 1 41 41 GLY HA2 H 1 3.986 0.02 . . . . . . . 41 GLY HA . 51135 1 465 . 1 . 1 41 41 GLY HA3 H 1 3.986 0.02 . . . . . . . 41 GLY HA . 51135 1 466 . 1 . 1 41 41 GLY CA C 13 47.028 0.02 . . . . . . . 41 GLY CA . 51135 1 467 . 1 . 1 41 41 GLY N N 15 106.996 0.01 . . . . . . . 41 GLY N . 51135 1 468 . 1 . 1 42 42 LEU H H 1 8.449 0.01 . . . . . . . 42 LEU H . 51135 1 469 . 1 . 1 42 42 LEU HA H 1 4.518 0.01 . . . . . . . 42 LEU HA . 51135 1 470 . 1 . 1 42 42 LEU HB2 H 1 1.718 0.02 . . . . . . . 42 LEU HB2 . 51135 1 471 . 1 . 1 42 42 LEU HB3 H 1 1.617 0.02 . . . . . . . 42 LEU HB3 . 51135 1 472 . 1 . 1 42 42 LEU HG H 1 1.722 0.05 . . . . . . . 42 LEU HG . 51135 1 473 . 1 . 1 42 42 LEU HD11 H 1 0.653 0.01 . . . . . . . 42 LEU HD1 . 51135 1 474 . 1 . 1 42 42 LEU HD12 H 1 0.653 0.01 . . . . . . . 42 LEU HD1 . 51135 1 475 . 1 . 1 42 42 LEU HD13 H 1 0.653 0.01 . . . . . . . 42 LEU HD1 . 51135 1 476 . 1 . 1 42 42 LEU HD21 H 1 0.737 0.00 . . . . . . . 42 LEU HD2 . 51135 1 477 . 1 . 1 42 42 LEU HD22 H 1 0.737 0.00 . . . . . . . 42 LEU HD2 . 51135 1 478 . 1 . 1 42 42 LEU HD23 H 1 0.737 0.00 . . . . . . . 42 LEU HD2 . 51135 1 479 . 1 . 1 42 42 LEU CA C 13 54.141 0.03 . . . . . . . 42 LEU CA . 51135 1 480 . 1 . 1 42 42 LEU CB C 13 41.164 0.02 . . . . . . . 42 LEU CB . 51135 1 481 . 1 . 1 42 42 LEU CG C 13 26.697 0.03 . . . . . . . 42 LEU CG . 51135 1 482 . 1 . 1 42 42 LEU CD1 C 13 26.027 0.01 . . . . . . . 42 LEU CD1 . 51135 1 483 . 1 . 1 42 42 LEU CD2 C 13 22.403 0.00 . . . . . . . 42 LEU CD2 . 51135 1 484 . 1 . 1 42 42 LEU N N 15 119.593 0.01 . . . . . . . 42 LEU N . 51135 1 485 . 1 . 1 43 43 ASP H H 1 9.299 0.10 . . . . . . . 43 ASP H . 51135 1 486 . 1 . 1 43 43 ASP HA H 1 5.047 0.01 . . . . . . . 43 ASP HA . 51135 1 487 . 1 . 1 43 43 ASP HB2 H 1 3.212 0.01 . . . . . . . 43 ASP HB2 . 51135 1 488 . 1 . 1 43 43 ASP HB3 H 1 2.763 0.00 . . . . . . . 43 ASP HB3 . 51135 1 489 . 1 . 1 43 43 ASP CA C 13 52.237 0.06 . . . . . . . 43 ASP CA . 51135 1 490 . 1 . 1 43 43 ASP CB C 13 43.767 0.27 . . . . . . . 43 ASP CB . 51135 1 491 . 1 . 1 43 43 ASP N N 15 119.871 1.48 . . . . . . . 43 ASP N . 51135 1 492 . 1 . 1 44 44 SER H H 1 8.836 0.01 . . . . . . . 44 SER H . 51135 1 493 . 1 . 1 44 44 SER HA H 1 4.264 0.07 . . . . . . . 44 SER HA . 51135 1 494 . 1 . 1 44 44 SER HB2 H 1 4.194 0.01 . . . . . . . 44 SER HB2 . 51135 1 495 . 1 . 1 44 44 SER HB3 H 1 3.393 0.00 . . . . . . . 44 SER HB3 . 51135 1 496 . 1 . 1 44 44 SER CA C 13 60.120 0.03 . . . . . . . 44 SER CA . 51135 1 497 . 1 . 1 44 44 SER CB C 13 65.744 0.02 . . . . . . . 44 SER CB . 51135 1 498 . 1 . 1 44 44 SER N N 15 112.938 0.04 . . . . . . . 44 SER N . 51135 1 499 . 1 . 1 45 45 LEU H H 1 8.046 0.02 . . . . . . . 45 LEU H . 51135 1 500 . 1 . 1 45 45 LEU HA H 1 4.206 0.01 . . . . . . . 45 LEU HA . 51135 1 501 . 1 . 1 45 45 LEU HB2 H 1 1.944 0.02 . . . . . . . 45 LEU HB2 . 51135 1 502 . 1 . 1 45 45 LEU HB3 H 1 1.654 0.02 . . . . . . . 45 LEU HB3 . 51135 1 503 . 1 . 1 45 45 LEU HG H 1 1.688 0.02 . . . . . . . 45 LEU HG . 51135 1 504 . 1 . 1 45 45 LEU HD11 H 1 0.942 0.02 . . . . . . . 45 LEU HD1 . 51135 1 505 . 1 . 1 45 45 LEU HD12 H 1 0.942 0.02 . . . . . . . 45 LEU HD1 . 51135 1 506 . 1 . 1 45 45 LEU HD13 H 1 0.942 0.02 . . . . . . . 45 LEU HD1 . 51135 1 507 . 1 . 1 45 45 LEU HD21 H 1 0.909 0.01 . . . . . . . 45 LEU HD2 . 51135 1 508 . 1 . 1 45 45 LEU HD22 H 1 0.909 0.01 . . . . . . . 45 LEU HD2 . 51135 1 509 . 1 . 1 45 45 LEU HD23 H 1 0.909 0.01 . . . . . . . 45 LEU HD2 . 51135 1 510 . 1 . 1 45 45 LEU CA C 13 58.096 0.10 . . . . . . . 45 LEU CA . 51135 1 511 . 1 . 1 45 45 LEU CB C 13 40.857 0.08 . . . . . . . 45 LEU CB . 51135 1 512 . 1 . 1 45 45 LEU CG C 13 27.514 0.02 . . . . . . . 45 LEU CG . 51135 1 513 . 1 . 1 45 45 LEU CD1 C 13 24.902 0.07 . . . . . . . 45 LEU CD1 . 51135 1 514 . 1 . 1 45 45 LEU CD2 C 13 24.041 0.01 . . . . . . . 45 LEU CD2 . 51135 1 515 . 1 . 1 45 45 LEU N N 15 125.003 0.14 . . . . . . . 45 LEU N . 51135 1 516 . 1 . 1 46 46 ASP H H 1 8.185 0.01 . . . . . . . 46 ASP H . 51135 1 517 . 1 . 1 46 46 ASP HA H 1 4.416 0.01 . . . . . . . 46 ASP HA . 51135 1 518 . 1 . 1 46 46 ASP HB2 H 1 3.127 0.00 . . . . . . . 46 ASP HB2 . 51135 1 519 . 1 . 1 46 46 ASP HB3 H 1 2.618 0.01 . . . . . . . 46 ASP HB3 . 51135 1 520 . 1 . 1 46 46 ASP CA C 13 57.203 0.03 . . . . . . . 46 ASP CA . 51135 1 521 . 1 . 1 46 46 ASP CB C 13 42.441 0.12 . . . . . . . 46 ASP CB . 51135 1 522 . 1 . 1 46 46 ASP N N 15 120.772 0.07 . . . . . . . 46 ASP N . 51135 1 523 . 1 . 1 47 47 GLN H H 1 7.850 0.01 . . . . . . . 47 GLN H . 51135 1 524 . 1 . 1 47 47 GLN HA H 1 3.428 0.01 . . . . . . . 47 GLN HA . 51135 1 525 . 1 . 1 47 47 GLN HB2 H 1 2.370 0.02 . . . . . . . 47 GLN HB2 . 51135 1 526 . 1 . 1 47 47 GLN HB3 H 1 1.718 0.00 . . . . . . . 47 GLN HB3 . 51135 1 527 . 1 . 1 47 47 GLN HG2 H 1 2.505 0.02 . . . . . . . 47 GLN HG2 . 51135 1 528 . 1 . 1 47 47 GLN HG3 H 1 2.184 0.01 . . . . . . . 47 GLN HG3 . 51135 1 529 . 1 . 1 47 47 GLN CA C 13 60.370 0.02 . . . . . . . 47 GLN CA . 51135 1 530 . 1 . 1 47 47 GLN CB C 13 26.820 0.02 . . . . . . . 47 GLN CB . 51135 1 531 . 1 . 1 47 47 GLN CG C 13 32.875 0.00 . . . . . . . 47 GLN CG . 51135 1 532 . 1 . 1 47 47 GLN N N 15 117.744 0.01 . . . . . . . 47 GLN N . 51135 1 533 . 1 . 1 48 48 VAL H H 1 7.250 0.01 . . . . . . . 48 VAL H . 51135 1 534 . 1 . 1 48 48 VAL HA H 1 3.491 0.01 . . . . . . . 48 VAL HA . 51135 1 535 . 1 . 1 48 48 VAL HB H 1 2.243 0.02 . . . . . . . 48 VAL HB . 51135 1 536 . 1 . 1 48 48 VAL HG11 H 1 1.135 0.01 . . . . . . . 48 VAL HG1 . 51135 1 537 . 1 . 1 48 48 VAL HG12 H 1 1.135 0.01 . . . . . . . 48 VAL HG1 . 51135 1 538 . 1 . 1 48 48 VAL HG13 H 1 1.135 0.01 . . . . . . . 48 VAL HG1 . 51135 1 539 . 1 . 1 48 48 VAL HG21 H 1 0.969 0.01 . . . . . . . 48 VAL HG2 . 51135 1 540 . 1 . 1 48 48 VAL HG22 H 1 0.969 0.01 . . . . . . . 48 VAL HG2 . 51135 1 541 . 1 . 1 48 48 VAL HG23 H 1 0.969 0.01 . . . . . . . 48 VAL HG2 . 51135 1 542 . 1 . 1 48 48 VAL CA C 13 66.644 0.03 . . . . . . . 48 VAL CA . 51135 1 543 . 1 . 1 48 48 VAL CB C 13 31.860 0.04 . . . . . . . 48 VAL CB . 51135 1 544 . 1 . 1 48 48 VAL CG1 C 13 23.154 0.01 . . . . . . . 48 VAL CG1 . 51135 1 545 . 1 . 1 48 48 VAL CG2 C 13 21.398 0.01 . . . . . . . 48 VAL CG2 . 51135 1 546 . 1 . 1 48 48 VAL N N 15 117.458 0.01 . . . . . . . 48 VAL N . 51135 1 547 . 1 . 1 49 49 GLU H H 1 7.434 0.01 . . . . . . . 49 GLU H . 51135 1 548 . 1 . 1 49 49 GLU HA H 1 3.978 0.01 . . . . . . . 49 GLU HA . 51135 1 549 . 1 . 1 49 49 GLU HB2 H 1 2.315 0.02 . . . . . . . 49 GLU HB2 . 51135 1 550 . 1 . 1 49 49 GLU HB3 H 1 2.146 0.01 . . . . . . . 49 GLU HB3 . 51135 1 551 . 1 . 1 49 49 GLU HG2 H 1 2.606 0.01 . . . . . . . 49 GLU HG2 . 51135 1 552 . 1 . 1 49 49 GLU HG3 H 1 2.361 0.00 . . . . . . . 49 GLU HG3 . 51135 1 553 . 1 . 1 49 49 GLU CA C 13 59.637 0.03 . . . . . . . 49 GLU CA . 51135 1 554 . 1 . 1 49 49 GLU CB C 13 29.351 0.03 . . . . . . . 49 GLU CB . 51135 1 555 . 1 . 1 49 49 GLU CG C 13 36.906 0.06 . . . . . . . 49 GLU CG . 51135 1 556 . 1 . 1 49 49 GLU N N 15 119.518 0.02 . . . . . . . 49 GLU N . 51135 1 557 . 1 . 1 50 50 ILE H H 1 8.085 0.01 . . . . . . . 50 ILE H . 51135 1 558 . 1 . 1 50 50 ILE HA H 1 3.249 0.01 . . . . . . . 50 ILE HA . 51135 1 559 . 1 . 1 50 50 ILE HB H 1 1.519 0.01 . . . . . . . 50 ILE HB . 51135 1 560 . 1 . 1 50 50 ILE HG12 H 1 0.910 0.01 . . . . . . . 50 ILE HG12 . 51135 1 561 . 1 . 1 50 50 ILE HG13 H 1 0.176 0.13 . . . . . . . 50 ILE HG13 . 51135 1 562 . 1 . 1 50 50 ILE HG21 H 1 0.179 0.15 . . . . . . . 50 ILE HG2 . 51135 1 563 . 1 . 1 50 50 ILE HG22 H 1 0.179 0.15 . . . . . . . 50 ILE HG2 . 51135 1 564 . 1 . 1 50 50 ILE HG23 H 1 0.179 0.15 . . . . . . . 50 ILE HG2 . 51135 1 565 . 1 . 1 50 50 ILE HD11 H 1 -0.259 0.01 . . . . . . . 50 ILE HD1 . 51135 1 566 . 1 . 1 50 50 ILE HD12 H 1 -0.259 0.01 . . . . . . . 50 ILE HD1 . 51135 1 567 . 1 . 1 50 50 ILE HD13 H 1 -0.259 0.01 . . . . . . . 50 ILE HD1 . 51135 1 568 . 1 . 1 50 50 ILE CA C 13 65.237 0.02 . . . . . . . 50 ILE CA . 51135 1 569 . 1 . 1 50 50 ILE CB C 13 37.550 0.03 . . . . . . . 50 ILE CB . 51135 1 570 . 1 . 1 50 50 ILE CG1 C 13 28.857 0.02 . . . . . . . 50 ILE CG1 . 51135 1 571 . 1 . 1 50 50 ILE CG2 C 13 17.386 0.00 . . . . . . . 50 ILE CG2 . 51135 1 572 . 1 . 1 50 50 ILE CD1 C 13 13.122 0.00 . . . . . . . 50 ILE CD1 . 51135 1 573 . 1 . 1 50 50 ILE N N 15 121.040 0.02 . . . . . . . 50 ILE N . 51135 1 574 . 1 . 1 51 51 ILE H H 1 8.091 0.01 . . . . . . . 51 ILE H . 51135 1 575 . 1 . 1 51 51 ILE HA H 1 3.550 0.01 . . . . . . . 51 ILE HA . 51135 1 576 . 1 . 1 51 51 ILE HB H 1 2.227 0.01 . . . . . . . 51 ILE HB . 51135 1 577 . 1 . 1 51 51 ILE HG12 H 1 1.352 0.02 . . . . . . . 51 ILE HG12 . 51135 1 578 . 1 . 1 51 51 ILE HG13 H 1 1.780 0.01 . . . . . . . 51 ILE HG13 . 51135 1 579 . 1 . 1 51 51 ILE HG21 H 1 0.845 0.01 . . . . . . . 51 ILE HG2 . 51135 1 580 . 1 . 1 51 51 ILE HG22 H 1 0.845 0.01 . . . . . . . 51 ILE HG2 . 51135 1 581 . 1 . 1 51 51 ILE HG23 H 1 0.845 0.01 . . . . . . . 51 ILE HG2 . 51135 1 582 . 1 . 1 51 51 ILE HD11 H 1 0.665 0.01 . . . . . . . 51 ILE HD1 . 51135 1 583 . 1 . 1 51 51 ILE HD12 H 1 0.665 0.01 . . . . . . . 51 ILE HD1 . 51135 1 584 . 1 . 1 51 51 ILE HD13 H 1 0.665 0.01 . . . . . . . 51 ILE HD1 . 51135 1 585 . 1 . 1 51 51 ILE CA C 13 62.968 0.04 . . . . . . . 51 ILE CA . 51135 1 586 . 1 . 1 51 51 ILE CB C 13 34.501 0.07 . . . . . . . 51 ILE CB . 51135 1 587 . 1 . 1 51 51 ILE CG1 C 13 27.159 0.03 . . . . . . . 51 ILE CG1 . 51135 1 588 . 1 . 1 51 51 ILE CG2 C 13 18.116 0.01 . . . . . . . 51 ILE CG2 . 51135 1 589 . 1 . 1 51 51 ILE CD1 C 13 9.265 0.01 . . . . . . . 51 ILE CD1 . 51135 1 590 . 1 . 1 51 51 ILE N N 15 120.162 0.02 . . . . . . . 51 ILE N . 51135 1 591 . 1 . 1 52 52 MET H H 1 8.257 0.02 . . . . . . . 52 MET H . 51135 1 592 . 1 . 1 52 52 MET HA H 1 4.406 0.01 . . . . . . . 52 MET HA . 51135 1 593 . 1 . 1 52 52 MET HB2 H 1 2.160 0.01 . . . . . . . 52 MET HB . 51135 1 594 . 1 . 1 52 52 MET HB3 H 1 2.160 0.01 . . . . . . . 52 MET HB . 51135 1 595 . 1 . 1 52 52 MET HG2 H 1 2.805 0.01 . . . . . . . 52 MET HG2 . 51135 1 596 . 1 . 1 52 52 MET HG3 H 1 2.566 0.00 . . . . . . . 52 MET HG3 . 51135 1 597 . 1 . 1 52 52 MET CA C 13 59.412 0.03 . . . . . . . 52 MET CA . 51135 1 598 . 1 . 1 52 52 MET CB C 13 32.967 0.04 . . . . . . . 52 MET CB . 51135 1 599 . 1 . 1 52 52 MET CG C 13 32.343 0.03 . . . . . . . 52 MET CG . 51135 1 600 . 1 . 1 52 52 MET N N 15 119.638 0.06 . . . . . . . 52 MET N . 51135 1 601 . 1 . 1 53 53 ALA H H 1 7.822 0.01 . . . . . . . 53 ALA H . 51135 1 602 . 1 . 1 53 53 ALA HA H 1 4.274 0.01 . . . . . . . 53 ALA HA . 51135 1 603 . 1 . 1 53 53 ALA HB1 H 1 1.523 0.01 . . . . . . . 53 ALA HB . 51135 1 604 . 1 . 1 53 53 ALA HB2 H 1 1.523 0.01 . . . . . . . 53 ALA HB . 51135 1 605 . 1 . 1 53 53 ALA HB3 H 1 1.523 0.01 . . . . . . . 53 ALA HB . 51135 1 606 . 1 . 1 53 53 ALA CA C 13 54.926 0.02 . . . . . . . 53 ALA CA . 51135 1 607 . 1 . 1 53 53 ALA CB C 13 17.821 0.02 . . . . . . . 53 ALA CB . 51135 1 608 . 1 . 1 53 53 ALA N N 15 121.852 0.03 . . . . . . . 53 ALA N . 51135 1 609 . 1 . 1 54 54 MET H H 1 8.303 0.01 . . . . . . . 54 MET H . 51135 1 610 . 1 . 1 54 54 MET HA H 1 4.621 0.01 . . . . . . . 54 MET HA . 51135 1 611 . 1 . 1 54 54 MET HB2 H 1 2.715 0.01 . . . . . . . 54 MET HB2 . 51135 1 612 . 1 . 1 54 54 MET HB3 H 1 1.831 0.01 . . . . . . . 54 MET HB3 . 51135 1 613 . 1 . 1 54 54 MET HG2 H 1 3.160 0.01 . . . . . . . 54 MET HG2 . 51135 1 614 . 1 . 1 54 54 MET HG3 H 1 2.726 0.01 . . . . . . . 54 MET HG3 . 51135 1 615 . 1 . 1 54 54 MET CA C 13 56.969 0.03 . . . . . . . 54 MET CA . 51135 1 616 . 1 . 1 54 54 MET CB C 13 31.004 0.02 . . . . . . . 54 MET CB . 51135 1 617 . 1 . 1 54 54 MET CG C 13 33.565 0.00 . . . . . . . 54 MET CG . 51135 1 618 . 1 . 1 54 54 MET N N 15 119.330 0.08 . . . . . . . 54 MET N . 51135 1 619 . 1 . 1 55 55 GLU H H 1 8.584 0.01 . . . . . . . 55 GLU H . 51135 1 620 . 1 . 1 55 55 GLU HA H 1 4.095 0.01 . . . . . . . 55 GLU HA . 51135 1 621 . 1 . 1 55 55 GLU HB2 H 1 1.911 0.01 . . . . . . . 55 GLU HB . 51135 1 622 . 1 . 1 55 55 GLU HB3 H 1 1.911 0.01 . . . . . . . 55 GLU HB . 51135 1 623 . 1 . 1 55 55 GLU HG2 H 1 2.429 0.00 . . . . . . . 55 GLU HG . 51135 1 624 . 1 . 1 55 55 GLU HG3 H 1 2.429 0.00 . . . . . . . 55 GLU HG . 51135 1 625 . 1 . 1 55 55 GLU CA C 13 59.991 0.08 . . . . . . . 55 GLU CA . 51135 1 626 . 1 . 1 55 55 GLU CB C 13 31.052 0.35 . . . . . . . 55 GLU CB . 51135 1 627 . 1 . 1 55 55 GLU N N 15 121.547 0.02 . . . . . . . 55 GLU N . 51135 1 628 . 1 . 1 56 56 ASP H H 1 7.796 0.02 . . . . . . . 56 ASP H . 51135 1 629 . 1 . 1 56 56 ASP HA H 1 4.458 0.02 . . . . . . . 56 ASP HA . 51135 1 630 . 1 . 1 56 56 ASP CA C 13 56.983 0.01 . . . . . . . 56 ASP CA . 51135 1 631 . 1 . 1 56 56 ASP CB C 13 41.271 0.02 . . . . . . . 56 ASP CB . 51135 1 632 . 1 . 1 56 56 ASP N N 15 118.551 0.08 . . . . . . . 56 ASP N . 51135 1 633 . 1 . 1 57 57 GLU H H 1 7.811 0.01 . . . . . . . 57 GLU H . 51135 1 634 . 1 . 1 57 57 GLU HA H 1 4.022 0.01 . . . . . . . 57 GLU HA . 51135 1 635 . 1 . 1 57 57 GLU HB2 H 1 2.073 0.01 . . . . . . . 57 GLU HB2 . 51135 1 636 . 1 . 1 57 57 GLU HB3 H 1 1.714 0.00 . . . . . . . 57 GLU HB3 . 51135 1 637 . 1 . 1 57 57 GLU HG2 H 1 1.810 0.01 . . . . . . . 57 GLU HG2 . 51135 1 638 . 1 . 1 57 57 GLU HG3 H 1 0.649 0.00 . . . . . . . 57 GLU HG3 . 51135 1 639 . 1 . 1 57 57 GLU CA C 13 58.084 0.02 . . . . . . . 57 GLU CA . 51135 1 640 . 1 . 1 57 57 GLU CB C 13 29.422 0.08 . . . . . . . 57 GLU CB . 51135 1 641 . 1 . 1 57 57 GLU CG C 13 34.716 0.02 . . . . . . . 57 GLU CG . 51135 1 642 . 1 . 1 57 57 GLU N N 15 119.583 0.08 . . . . . . . 57 GLU N . 51135 1 643 . 1 . 1 58 58 PHE H H 1 8.397 0.01 . . . . . . . 58 PHE H . 51135 1 644 . 1 . 1 58 58 PHE HA H 1 4.440 0.01 . . . . . . . 58 PHE HA . 51135 1 645 . 1 . 1 58 58 PHE HB2 H 1 3.133 0.01 . . . . . . . 58 PHE HB2 . 51135 1 646 . 1 . 1 58 58 PHE HB3 H 1 2.627 0.01 . . . . . . . 58 PHE HB3 . 51135 1 647 . 1 . 1 58 58 PHE HD1 H 1 7.499 0.00 . . . . . . . 58 PHE HD . 51135 1 648 . 1 . 1 58 58 PHE HD2 H 1 7.499 0.00 . . . . . . . 58 PHE HD . 51135 1 649 . 1 . 1 58 58 PHE HE1 H 1 7.218 0.00 . . . . . . . 58 PHE HE . 51135 1 650 . 1 . 1 58 58 PHE HE2 H 1 7.218 0.00 . . . . . . . 58 PHE HE . 51135 1 651 . 1 . 1 58 58 PHE HZ H 1 7.503 0.00 . . . . . . . 58 PHE HZ . 51135 1 652 . 1 . 1 58 58 PHE CA C 13 59.497 0.04 . . . . . . . 58 PHE CA . 51135 1 653 . 1 . 1 58 58 PHE CB C 13 39.694 0.05 . . . . . . . 58 PHE CB . 51135 1 654 . 1 . 1 58 58 PHE CD1 C 13 132.269 0.00 . . . . . . . 58 PHE CD . 51135 1 655 . 1 . 1 58 58 PHE CD2 C 13 132.269 0.00 . . . . . . . 58 PHE CD . 51135 1 656 . 1 . 1 58 58 PHE CE1 C 13 130.787 0.00 . . . . . . . 58 PHE CE . 51135 1 657 . 1 . 1 58 58 PHE CE2 C 13 130.787 0.00 . . . . . . . 58 PHE CE . 51135 1 658 . 1 . 1 58 58 PHE CZ C 13 130.150 0.00 . . . . . . . 58 PHE CZ . 51135 1 659 . 1 . 1 58 58 PHE N N 15 112.348 0.01 . . . . . . . 58 PHE N . 51135 1 660 . 1 . 1 59 59 GLY H H 1 8.070 0.01 . . . . . . . 59 GLY H . 51135 1 661 . 1 . 1 59 59 GLY HA2 H 1 4.024 0.01 . . . . . . . 59 GLY HA . 51135 1 662 . 1 . 1 59 59 GLY HA3 H 1 4.024 0.01 . . . . . . . 59 GLY HA . 51135 1 663 . 1 . 1 59 59 GLY CA C 13 47.453 0.01 . . . . . . . 59 GLY CA . 51135 1 664 . 1 . 1 59 59 GLY N N 15 109.956 0.02 . . . . . . . 59 GLY N . 51135 1 665 . 1 . 1 60 60 PHE H H 1 7.601 0.01 . . . . . . . 60 PHE H . 51135 1 666 . 1 . 1 60 60 PHE HA H 1 4.945 0.01 . . . . . . . 60 PHE HA . 51135 1 667 . 1 . 1 60 60 PHE HB2 H 1 3.183 0.01 . . . . . . . 60 PHE HB . 51135 1 668 . 1 . 1 60 60 PHE HB3 H 1 3.183 0.01 . . . . . . . 60 PHE HB . 51135 1 669 . 1 . 1 60 60 PHE HD1 H 1 7.180 0.00 . . . . . . . 60 PHE HD . 51135 1 670 . 1 . 1 60 60 PHE HD2 H 1 7.180 0.00 . . . . . . . 60 PHE HD . 51135 1 671 . 1 . 1 60 60 PHE HE1 H 1 7.095 0.00 . . . . . . . 60 PHE HE . 51135 1 672 . 1 . 1 60 60 PHE HE2 H 1 7.095 0.00 . . . . . . . 60 PHE HE . 51135 1 673 . 1 . 1 60 60 PHE HZ H 1 6.946 0.00 . . . . . . . 60 PHE HZ . 51135 1 674 . 1 . 1 60 60 PHE CA C 13 55.296 0.04 . . . . . . . 60 PHE CA . 51135 1 675 . 1 . 1 60 60 PHE CB C 13 40.492 0.02 . . . . . . . 60 PHE CB . 51135 1 676 . 1 . 1 60 60 PHE CD1 C 13 132.924 0.00 . . . . . . . 60 PHE CD . 51135 1 677 . 1 . 1 60 60 PHE CD2 C 13 132.924 0.00 . . . . . . . 60 PHE CD . 51135 1 678 . 1 . 1 60 60 PHE CE1 C 13 129.956 0.00 . . . . . . . 60 PHE CE . 51135 1 679 . 1 . 1 60 60 PHE CE2 C 13 129.956 0.00 . . . . . . . 60 PHE CE . 51135 1 680 . 1 . 1 60 60 PHE CZ C 13 128.174 0.00 . . . . . . . 60 PHE CZ . 51135 1 681 . 1 . 1 60 60 PHE N N 15 115.812 0.01 . . . . . . . 60 PHE N . 51135 1 682 . 1 . 1 61 61 GLU H H 1 8.101 0.01 . . . . . . . 61 GLU H . 51135 1 683 . 1 . 1 61 61 GLU CA C 13 55.636 0.05 . . . . . . . 61 GLU CA . 51135 1 684 . 1 . 1 61 61 GLU CB C 13 31.596 0.01 . . . . . . . 61 GLU CB . 51135 1 685 . 1 . 1 61 61 GLU N N 15 117.918 0.04 . . . . . . . 61 GLU N . 51135 1 686 . 1 . 1 62 62 ILE H H 1 10.145 0.09 . . . . . . . 62 ILE H . 51135 1 687 . 1 . 1 62 62 ILE HA H 1 4.538 0.00 . . . . . . . 62 ILE HA . 51135 1 688 . 1 . 1 62 62 ILE HB H 1 1.656 0.00 . . . . . . . 62 ILE HB . 51135 1 689 . 1 . 1 62 62 ILE HG12 H 1 1.489 0.00 . . . . . . . 62 ILE HG12 . 51135 1 690 . 1 . 1 62 62 ILE HG13 H 1 0.882 0.00 . . . . . . . 62 ILE HG13 . 51135 1 691 . 1 . 1 62 62 ILE HG21 H 1 0.588 0.00 . . . . . . . 62 ILE HG2 . 51135 1 692 . 1 . 1 62 62 ILE HG22 H 1 0.588 0.00 . . . . . . . 62 ILE HG2 . 51135 1 693 . 1 . 1 62 62 ILE HG23 H 1 0.588 0.00 . . . . . . . 62 ILE HG2 . 51135 1 694 . 1 . 1 62 62 ILE HD11 H 1 0.615 0.00 . . . . . . . 62 ILE HD1 . 51135 1 695 . 1 . 1 62 62 ILE HD12 H 1 0.615 0.00 . . . . . . . 62 ILE HD1 . 51135 1 696 . 1 . 1 62 62 ILE HD13 H 1 0.615 0.00 . . . . . . . 62 ILE HD1 . 51135 1 697 . 1 . 1 62 62 ILE CA C 13 58.970 0.03 . . . . . . . 62 ILE CA . 51135 1 698 . 1 . 1 62 62 ILE CB C 13 38.694 0.04 . . . . . . . 62 ILE CB . 51135 1 699 . 1 . 1 62 62 ILE CG1 C 13 27.512 0.00 . . . . . . . 62 ILE CG1 . 51135 1 700 . 1 . 1 62 62 ILE CG2 C 13 16.087 0.00 . . . . . . . 62 ILE CG2 . 51135 1 701 . 1 . 1 62 62 ILE CD1 C 13 12.061 0.00 . . . . . . . 62 ILE CD1 . 51135 1 702 . 1 . 1 62 62 ILE N N 15 127.888 0.08 . . . . . . . 62 ILE N . 51135 1 703 . 1 . 1 63 63 PRO HA H 1 4.390 0.02 . . . . . . . 63 PRO HA . 51135 1 704 . 1 . 1 63 63 PRO HB2 H 1 2.389 0.02 . . . . . . . 63 PRO HB2 . 51135 1 705 . 1 . 1 63 63 PRO HB3 H 1 1.876 0.02 . . . . . . . 63 PRO HB3 . 51135 1 706 . 1 . 1 63 63 PRO HG2 H 1 2.018 0.01 . . . . . . . 63 PRO HG . 51135 1 707 . 1 . 1 63 63 PRO HG3 H 1 2.018 0.01 . . . . . . . 63 PRO HG . 51135 1 708 . 1 . 1 63 63 PRO HD2 H 1 3.941 0.01 . . . . . . . 63 PRO HD2 . 51135 1 709 . 1 . 1 63 63 PRO HD3 H 1 3.883 0.01 . . . . . . . 63 PRO HD3 . 51135 1 710 . 1 . 1 63 63 PRO CA C 13 62.641 0.04 . . . . . . . 63 PRO CA . 51135 1 711 . 1 . 1 63 63 PRO CB C 13 32.733 0.02 . . . . . . . 63 PRO CB . 51135 1 712 . 1 . 1 63 63 PRO CG C 13 27.742 0.01 . . . . . . . 63 PRO CG . 51135 1 713 . 1 . 1 63 63 PRO CD C 13 51.102 0.01 . . . . . . . 63 PRO CD . 51135 1 714 . 1 . 1 64 64 TYR H H 1 8.760 0.02 . . . . . . . 64 TYR H . 51135 1 715 . 1 . 1 64 64 TYR HA H 1 4.123 0.01 . . . . . . . 64 TYR HA . 51135 1 716 . 1 . 1 64 64 TYR HB2 H 1 3.175 0.01 . . . . . . . 64 TYR HB2 . 51135 1 717 . 1 . 1 64 64 TYR HB3 H 1 2.956 0.01 . . . . . . . 64 TYR HB3 . 51135 1 718 . 1 . 1 64 64 TYR HD1 H 1 7.050 0.00 . . . . . . . 64 TYR HD . 51135 1 719 . 1 . 1 64 64 TYR HD2 H 1 7.050 0.00 . . . . . . . 64 TYR HD . 51135 1 720 . 1 . 1 64 64 TYR HE1 H 1 6.735 0.00 . . . . . . . 64 TYR HE . 51135 1 721 . 1 . 1 64 64 TYR HE2 H 1 6.735 0.00 . . . . . . . 64 TYR HE . 51135 1 722 . 1 . 1 64 64 TYR CA C 13 62.095 0.03 . . . . . . . 64 TYR CA . 51135 1 723 . 1 . 1 64 64 TYR CB C 13 37.694 0.05 . . . . . . . 64 TYR CB . 51135 1 724 . 1 . 1 64 64 TYR CD1 C 13 132.966 0.00 . . . . . . . 64 TYR CD . 51135 1 725 . 1 . 1 64 64 TYR CD2 C 13 132.966 0.00 . . . . . . . 64 TYR CD . 51135 1 726 . 1 . 1 64 64 TYR CE1 C 13 118.354 0.00 . . . . . . . 64 TYR CE . 51135 1 727 . 1 . 1 64 64 TYR CE2 C 13 118.354 0.00 . . . . . . . 64 TYR CE . 51135 1 728 . 1 . 1 64 64 TYR N N 15 125.165 0.02 . . . . . . . 64 TYR N . 51135 1 729 . 1 . 1 65 65 ILE H H 1 7.911 0.01 . . . . . . . 65 ILE H . 51135 1 730 . 1 . 1 65 65 ILE HA H 1 3.929 0.02 . . . . . . . 65 ILE HA . 51135 1 731 . 1 . 1 65 65 ILE HB H 1 1.774 0.01 . . . . . . . 65 ILE HB . 51135 1 732 . 1 . 1 65 65 ILE HG12 H 1 1.452 0.01 . . . . . . . 65 ILE HG12 . 51135 1 733 . 1 . 1 65 65 ILE HG13 H 1 1.180 0.01 . . . . . . . 65 ILE HG13 . 51135 1 734 . 1 . 1 65 65 ILE HG21 H 1 0.906 0.01 . . . . . . . 65 ILE HG2 . 51135 1 735 . 1 . 1 65 65 ILE HG22 H 1 0.906 0.01 . . . . . . . 65 ILE HG2 . 51135 1 736 . 1 . 1 65 65 ILE HG23 H 1 0.906 0.01 . . . . . . . 65 ILE HG2 . 51135 1 737 . 1 . 1 65 65 ILE HD11 H 1 0.906 0.01 . . . . . . . 65 ILE HD1 . 51135 1 738 . 1 . 1 65 65 ILE HD12 H 1 0.906 0.01 . . . . . . . 65 ILE HD1 . 51135 1 739 . 1 . 1 65 65 ILE HD13 H 1 0.906 0.01 . . . . . . . 65 ILE HD1 . 51135 1 740 . 1 . 1 65 65 ILE CA C 13 63.114 0.01 . . . . . . . 65 ILE CA . 51135 1 741 . 1 . 1 65 65 ILE CB C 13 38.099 0.05 . . . . . . . 65 ILE CB . 51135 1 742 . 1 . 1 65 65 ILE CG1 C 13 27.944 0.00 . . . . . . . 65 ILE CG1 . 51135 1 743 . 1 . 1 65 65 ILE CG2 C 13 17.510 0.01 . . . . . . . 65 ILE CG2 . 51135 1 744 . 1 . 1 65 65 ILE CD1 C 13 13.935 0.02 . . . . . . . 65 ILE CD1 . 51135 1 745 . 1 . 1 65 65 ILE N N 15 114.619 0.01 . . . . . . . 65 ILE N . 51135 1 746 . 1 . 1 66 66 ASP H H 1 7.102 0.01 . . . . . . . 66 ASP H . 51135 1 747 . 1 . 1 66 66 ASP HA H 1 4.506 0.01 . . . . . . . 66 ASP HA . 51135 1 748 . 1 . 1 66 66 ASP HB2 H 1 2.687 0.01 . . . . . . . 66 ASP HB2 . 51135 1 749 . 1 . 1 66 66 ASP HB3 H 1 2.466 0.01 . . . . . . . 66 ASP HB3 . 51135 1 750 . 1 . 1 66 66 ASP CA C 13 55.305 0.04 . . . . . . . 66 ASP CA . 51135 1 751 . 1 . 1 66 66 ASP CB C 13 40.552 0.02 . . . . . . . 66 ASP CB . 51135 1 752 . 1 . 1 66 66 ASP N N 15 120.147 0.01 . . . . . . . 66 ASP N . 51135 1 753 . 1 . 1 67 67 ALA H H 1 8.192 0.01 . . . . . . . 67 ALA H . 51135 1 754 . 1 . 1 67 67 ALA HA H 1 3.523 0.01 . . . . . . . 67 ALA HA . 51135 1 755 . 1 . 1 67 67 ALA HB1 H 1 1.292 0.01 . . . . . . . 67 ALA HB . 51135 1 756 . 1 . 1 67 67 ALA HB2 H 1 1.292 0.01 . . . . . . . 67 ALA HB . 51135 1 757 . 1 . 1 67 67 ALA HB3 H 1 1.292 0.01 . . . . . . . 67 ALA HB . 51135 1 758 . 1 . 1 67 67 ALA CA C 13 54.800 0.04 . . . . . . . 67 ALA CA . 51135 1 759 . 1 . 1 67 67 ALA CB C 13 19.771 0.02 . . . . . . . 67 ALA CB . 51135 1 760 . 1 . 1 67 67 ALA N N 15 122.631 0.02 . . . . . . . 67 ALA N . 51135 1 761 . 1 . 1 68 68 GLU H H 1 7.839 0.01 . . . . . . . 68 GLU H . 51135 1 762 . 1 . 1 68 68 GLU HA H 1 3.828 0.01 . . . . . . . 68 GLU HA . 51135 1 763 . 1 . 1 68 68 GLU HB2 H 1 1.905 0.01 . . . . . . . 68 GLU HB2 . 51135 1 764 . 1 . 1 68 68 GLU HB3 H 1 1.685 0.01 . . . . . . . 68 GLU HB3 . 51135 1 765 . 1 . 1 68 68 GLU HG2 H 1 2.201 0.01 . . . . . . . 68 GLU HG2 . 51135 1 766 . 1 . 1 68 68 GLU HG3 H 1 2.070 0.01 . . . . . . . 68 GLU HG3 . 51135 1 767 . 1 . 1 68 68 GLU CA C 13 58.222 0.03 . . . . . . . 68 GLU CA . 51135 1 768 . 1 . 1 68 68 GLU CB C 13 29.156 0.03 . . . . . . . 68 GLU CB . 51135 1 769 . 1 . 1 68 68 GLU CG C 13 35.672 0.03 . . . . . . . 68 GLU CG . 51135 1 770 . 1 . 1 68 68 GLU N N 15 114.354 0.01 . . . . . . . 68 GLU N . 51135 1 771 . 1 . 1 69 69 LYS H H 1 7.037 0.01 . . . . . . . 69 LYS H . 51135 1 772 . 1 . 1 69 69 LYS HA H 1 4.292 0.02 . . . . . . . 69 LYS HA . 51135 1 773 . 1 . 1 69 69 LYS HB2 H 1 2.036 0.01 . . . . . . . 69 LYS HB2 . 51135 1 774 . 1 . 1 69 69 LYS HB3 H 1 1.721 0.01 . . . . . . . 69 LYS HB3 . 51135 1 775 . 1 . 1 69 69 LYS HG2 H 1 1.461 0.00 . . . . . . . 69 LYS HG2 . 51135 1 776 . 1 . 1 69 69 LYS HG3 H 1 1.425 0.01 . . . . . . . 69 LYS HG3 . 51135 1 777 . 1 . 1 69 69 LYS HD2 H 1 1.711 0.00 . . . . . . . 69 LYS HD . 51135 1 778 . 1 . 1 69 69 LYS HD3 H 1 1.711 0.00 . . . . . . . 69 LYS HD . 51135 1 779 . 1 . 1 69 69 LYS HE2 H 1 3.039 0.01 . . . . . . . 69 LYS HE . 51135 1 780 . 1 . 1 69 69 LYS HE3 H 1 3.039 0.01 . . . . . . . 69 LYS HE . 51135 1 781 . 1 . 1 69 69 LYS CA C 13 55.487 0.03 . . . . . . . 69 LYS CA . 51135 1 782 . 1 . 1 69 69 LYS CB C 13 32.928 0.02 . . . . . . . 69 LYS CB . 51135 1 783 . 1 . 1 69 69 LYS CG C 13 25.097 0.00 . . . . . . . 69 LYS CG . 51135 1 784 . 1 . 1 69 69 LYS CD C 13 29.266 0.00 . . . . . . . 69 LYS CD . 51135 1 785 . 1 . 1 69 69 LYS CE C 13 42.303 0.03 . . . . . . . 69 LYS CE . 51135 1 786 . 1 . 1 69 69 LYS N N 15 114.247 0.02 . . . . . . . 69 LYS N . 51135 1 787 . 1 . 1 70 70 LEU H H 1 7.205 0.01 . . . . . . . 70 LEU H . 51135 1 788 . 1 . 1 70 70 LEU HA H 1 4.388 0.01 . . . . . . . 70 LEU HA . 51135 1 789 . 1 . 1 70 70 LEU HB2 H 1 1.984 0.01 . . . . . . . 70 LEU HB2 . 51135 1 790 . 1 . 1 70 70 LEU HB3 H 1 0.962 0.02 . . . . . . . 70 LEU HB3 . 51135 1 791 . 1 . 1 70 70 LEU HG H 1 1.671 0.00 . . . . . . . 70 LEU HG . 51135 1 792 . 1 . 1 70 70 LEU HD11 H 1 0.530 0.01 . . . . . . . 70 LEU HD1 . 51135 1 793 . 1 . 1 70 70 LEU HD12 H 1 0.530 0.01 . . . . . . . 70 LEU HD1 . 51135 1 794 . 1 . 1 70 70 LEU HD13 H 1 0.530 0.01 . . . . . . . 70 LEU HD1 . 51135 1 795 . 1 . 1 70 70 LEU HD21 H 1 0.284 0.01 . . . . . . . 70 LEU HD2 . 51135 1 796 . 1 . 1 70 70 LEU HD22 H 1 0.284 0.01 . . . . . . . 70 LEU HD2 . 51135 1 797 . 1 . 1 70 70 LEU HD23 H 1 0.284 0.01 . . . . . . . 70 LEU HD2 . 51135 1 798 . 1 . 1 70 70 LEU CA C 13 53.745 0.07 . . . . . . . 70 LEU CA . 51135 1 799 . 1 . 1 70 70 LEU CB C 13 39.741 0.03 . . . . . . . 70 LEU CB . 51135 1 800 . 1 . 1 70 70 LEU CG C 13 25.136 0.08 . . . . . . . 70 LEU CG . 51135 1 801 . 1 . 1 70 70 LEU CD1 C 13 22.941 0.00 . . . . . . . 70 LEU CD1 . 51135 1 802 . 1 . 1 70 70 LEU CD2 C 13 25.261 0.04 . . . . . . . 70 LEU CD2 . 51135 1 803 . 1 . 1 70 70 LEU N N 15 120.360 0.02 . . . . . . . 70 LEU N . 51135 1 804 . 1 . 1 71 71 MET H H 1 8.337 0.01 . . . . . . . 71 MET H . 51135 1 805 . 1 . 1 71 71 MET HA H 1 4.667 0.01 . . . . . . . 71 MET HA . 51135 1 806 . 1 . 1 71 71 MET HB2 H 1 2.496 0.42 . . . . . . . 71 MET HB2 . 51135 1 807 . 1 . 1 71 71 MET HB3 H 1 1.871 0.35 . . . . . . . 71 MET HB3 . 51135 1 808 . 1 . 1 71 71 MET HG2 H 1 2.351 0.47 . . . . . . . 71 MET HG2 . 51135 1 809 . 1 . 1 71 71 MET HG3 H 1 1.756 0.39 . . . . . . . 71 MET HG3 . 51135 1 810 . 1 . 1 71 71 MET CA C 13 54.311 0.08 . . . . . . . 71 MET CA . 51135 1 811 . 1 . 1 71 71 MET CB C 13 33.458 0.05 . . . . . . . 71 MET CB . 51135 1 812 . 1 . 1 71 71 MET CG C 13 33.404 0.01 . . . . . . . 71 MET CG . 51135 1 813 . 1 . 1 71 71 MET N N 15 120.525 0.04 . . . . . . . 71 MET N . 51135 1 814 . 1 . 1 72 72 CYS H H 1 7.280 0.01 . . . . . . . 72 CYS H . 51135 1 815 . 1 . 1 72 72 CYS HA H 1 4.055 0.00 . . . . . . . 72 CYS HA . 51135 1 816 . 1 . 1 72 72 CYS HB2 H 1 2.621 0.00 . . . . . . . 72 CYS HB2 . 51135 1 817 . 1 . 1 72 72 CYS HB3 H 1 2.468 0.00 . . . . . . . 72 CYS HB3 . 51135 1 818 . 1 . 1 72 72 CYS CA C 13 54.844 0.01 . . . . . . . 72 CYS CA . 51135 1 819 . 1 . 1 72 72 CYS CB C 13 28.739 0.02 . . . . . . . 72 CYS CB . 51135 1 820 . 1 . 1 72 72 CYS N N 15 111.378 0.02 . . . . . . . 72 CYS N . 51135 1 821 . 1 . 1 73 73 PRO HA H 1 4.052 0.01 . . . . . . . 73 PRO HA . 51135 1 822 . 1 . 1 73 73 PRO HB2 H 1 2.255 0.01 . . . . . . . 73 PRO HB2 . 51135 1 823 . 1 . 1 73 73 PRO HB3 H 1 2.095 0.01 . . . . . . . 73 PRO HB3 . 51135 1 824 . 1 . 1 73 73 PRO HG2 H 1 2.517 0.01 . . . . . . . 73 PRO HG2 . 51135 1 825 . 1 . 1 73 73 PRO HG3 H 1 1.729 0.01 . . . . . . . 73 PRO HG3 . 51135 1 826 . 1 . 1 73 73 PRO HD2 H 1 3.736 0.01 . . . . . . . 73 PRO HD2 . 51135 1 827 . 1 . 1 73 73 PRO HD3 H 1 3.587 0.01 . . . . . . . 73 PRO HD3 . 51135 1 828 . 1 . 1 73 73 PRO CA C 13 66.542 0.02 . . . . . . . 73 PRO CA . 51135 1 829 . 1 . 1 73 73 PRO CB C 13 31.044 0.02 . . . . . . . 73 PRO CB . 51135 1 830 . 1 . 1 73 73 PRO CG C 13 27.776 0.01 . . . . . . . 73 PRO CG . 51135 1 831 . 1 . 1 73 73 PRO CD C 13 51.313 0.01 . . . . . . . 73 PRO CD . 51135 1 832 . 1 . 1 74 74 GLN H H 1 8.740 0.01 . . . . . . . 74 GLN H . 51135 1 833 . 1 . 1 74 74 GLN HA H 1 3.701 0.01 . . . . . . . 74 GLN HA . 51135 1 834 . 1 . 1 74 74 GLN HB2 H 1 2.192 0.01 . . . . . . . 74 GLN HB2 . 51135 1 835 . 1 . 1 74 74 GLN HB3 H 1 1.974 0.01 . . . . . . . 74 GLN HB3 . 51135 1 836 . 1 . 1 74 74 GLN HG2 H 1 2.299 0.01 . . . . . . . 74 GLN HG . 51135 1 837 . 1 . 1 74 74 GLN HG3 H 1 2.299 0.01 . . . . . . . 74 GLN HG . 51135 1 838 . 1 . 1 74 74 GLN CA C 13 58.652 0.02 . . . . . . . 74 GLN CA . 51135 1 839 . 1 . 1 74 74 GLN CB C 13 28.814 0.01 . . . . . . . 74 GLN CB . 51135 1 840 . 1 . 1 74 74 GLN CG C 13 33.371 0.01 . . . . . . . 74 GLN CG . 51135 1 841 . 1 . 1 74 74 GLN N N 15 116.585 0.01 . . . . . . . 74 GLN N . 51135 1 842 . 1 . 1 75 75 GLU H H 1 7.363 0.01 . . . . . . . 75 GLU H . 51135 1 843 . 1 . 1 75 75 GLU HA H 1 4.163 0.01 . . . . . . . 75 GLU HA . 51135 1 844 . 1 . 1 75 75 GLU HB2 H 1 2.174 0.01 . . . . . . . 75 GLU HB . 51135 1 845 . 1 . 1 75 75 GLU HB3 H 1 2.174 0.01 . . . . . . . 75 GLU HB . 51135 1 846 . 1 . 1 75 75 GLU HG2 H 1 2.492 0.01 . . . . . . . 75 GLU HG2 . 51135 1 847 . 1 . 1 75 75 GLU HG3 H 1 2.242 0.02 . . . . . . . 75 GLU HG3 . 51135 1 848 . 1 . 1 75 75 GLU CA C 13 59.125 0.04 . . . . . . . 75 GLU CA . 51135 1 849 . 1 . 1 75 75 GLU CB C 13 29.868 0.08 . . . . . . . 75 GLU CB . 51135 1 850 . 1 . 1 75 75 GLU CG C 13 38.172 0.14 . . . . . . . 75 GLU CG . 51135 1 851 . 1 . 1 75 75 GLU N N 15 116.774 0.01 . . . . . . . 75 GLU N . 51135 1 852 . 1 . 1 76 76 ILE H H 1 7.461 0.01 . . . . . . . 76 ILE H . 51135 1 853 . 1 . 1 76 76 ILE HA H 1 3.732 0.01 . . . . . . . 76 ILE HA . 51135 1 854 . 1 . 1 76 76 ILE HB H 1 2.241 0.01 . . . . . . . 76 ILE HB . 51135 1 855 . 1 . 1 76 76 ILE HG12 H 1 1.994 0.02 . . . . . . . 76 ILE HG12 . 51135 1 856 . 1 . 1 76 76 ILE HG13 H 1 0.871 0.00 . . . . . . . 76 ILE HG13 . 51135 1 857 . 1 . 1 76 76 ILE HG21 H 1 0.986 0.01 . . . . . . . 76 ILE HG2 . 51135 1 858 . 1 . 1 76 76 ILE HG22 H 1 0.986 0.01 . . . . . . . 76 ILE HG2 . 51135 1 859 . 1 . 1 76 76 ILE HG23 H 1 0.986 0.01 . . . . . . . 76 ILE HG2 . 51135 1 860 . 1 . 1 76 76 ILE HD11 H 1 0.955 0.001 . . . . . . . 76 ILE HD1 . 51135 1 861 . 1 . 1 76 76 ILE HD12 H 1 0.955 0.001 . . . . . . . 76 ILE HD1 . 51135 1 862 . 1 . 1 76 76 ILE HD13 H 1 0.955 0.001 . . . . . . . 76 ILE HD1 . 51135 1 863 . 1 . 1 76 76 ILE CA C 13 66.475 0.07 . . . . . . . 76 ILE CA . 51135 1 864 . 1 . 1 76 76 ILE CB C 13 37.651 0.05 . . . . . . . 76 ILE CB . 51135 1 865 . 1 . 1 76 76 ILE CG1 C 13 29.680 0.04 . . . . . . . 76 ILE CG1 . 51135 1 866 . 1 . 1 76 76 ILE CG2 C 13 17.991 0.00 . . . . . . . 76 ILE CG2 . 51135 1 867 . 1 . 1 76 76 ILE CD1 C 13 14.544 0.005 . . . . . . . 76 ILE CD1 . 51135 1 868 . 1 . 1 76 76 ILE N N 15 119.371 0.03 . . . . . . . 76 ILE N . 51135 1 869 . 1 . 1 77 77 VAL H H 1 8.346 0.02 . . . . . . . 77 VAL H . 51135 1 870 . 1 . 1 77 77 VAL HA H 1 3.301 0.01 . . . . . . . 77 VAL HA . 51135 1 871 . 1 . 1 77 77 VAL HB H 1 2.349 0.01 . . . . . . . 77 VAL HB . 51135 1 872 . 1 . 1 77 77 VAL HG11 H 1 0.961 0.02 . . . . . . . 77 VAL HG1 . 51135 1 873 . 1 . 1 77 77 VAL HG12 H 1 0.961 0.02 . . . . . . . 77 VAL HG1 . 51135 1 874 . 1 . 1 77 77 VAL HG13 H 1 0.961 0.02 . . . . . . . 77 VAL HG1 . 51135 1 875 . 1 . 1 77 77 VAL HG21 H 1 0.944 0.00 . . . . . . . 77 VAL HG2 . 51135 1 876 . 1 . 1 77 77 VAL HG22 H 1 0.944 0.00 . . . . . . . 77 VAL HG2 . 51135 1 877 . 1 . 1 77 77 VAL HG23 H 1 0.944 0.00 . . . . . . . 77 VAL HG2 . 51135 1 878 . 1 . 1 77 77 VAL CA C 13 66.645 0.12 . . . . . . . 77 VAL CA . 51135 1 879 . 1 . 1 77 77 VAL CB C 13 31.282 0.04 . . . . . . . 77 VAL CB . 51135 1 880 . 1 . 1 77 77 VAL CG1 C 13 22.842 0.01 . . . . . . . 77 VAL CG1 . 51135 1 881 . 1 . 1 77 77 VAL CG2 C 13 20.490 0.00 . . . . . . . 77 VAL CG2 . 51135 1 882 . 1 . 1 77 77 VAL N N 15 120.231 0.01 . . . . . . . 77 VAL N . 51135 1 883 . 1 . 1 78 78 ASP H H 1 8.479 0.01 . . . . . . . 78 ASP H . 51135 1 884 . 1 . 1 78 78 ASP HA H 1 4.220 0.00 . . . . . . . 78 ASP HA . 51135 1 885 . 1 . 1 78 78 ASP HB2 H 1 2.667 0.01 . . . . . . . 78 ASP HB . 51135 1 886 . 1 . 1 78 78 ASP HB3 H 1 2.667 0.01 . . . . . . . 78 ASP HB . 51135 1 887 . 1 . 1 78 78 ASP CA C 13 57.258 0.03 . . . . . . . 78 ASP CA . 51135 1 888 . 1 . 1 78 78 ASP CB C 13 40.555 0.07 . . . . . . . 78 ASP CB . 51135 1 889 . 1 . 1 78 78 ASP N N 15 117.328 0.02 . . . . . . . 78 ASP N . 51135 1 890 . 1 . 1 79 79 TYR H H 1 7.831 0.01 . . . . . . . 79 TYR H . 51135 1 891 . 1 . 1 79 79 TYR HA H 1 4.158 0.01 . . . . . . . 79 TYR HA . 51135 1 892 . 1 . 1 79 79 TYR HB2 H 1 3.170 0.00 . . . . . . . 79 TYR HB2 . 51135 1 893 . 1 . 1 79 79 TYR HB3 H 1 3.170 0.00 . . . . . . . 79 TYR HB3 . 51135 1 894 . 1 . 1 79 79 TYR HD1 H 1 6.977 0.00 . . . . . . . 79 TYR HD . 51135 1 895 . 1 . 1 79 79 TYR HD2 H 1 6.977 0.00 . . . . . . . 79 TYR HD . 51135 1 896 . 1 . 1 79 79 TYR HE1 H 1 6.741 0.00 . . . . . . . 79 TYR HE . 51135 1 897 . 1 . 1 79 79 TYR HE2 H 1 6.741 0.00 . . . . . . . 79 TYR HE . 51135 1 898 . 1 . 1 79 79 TYR CA C 13 61.884 0.03 . . . . . . . 79 TYR CA . 51135 1 899 . 1 . 1 79 79 TYR CB C 13 39.615 0.06 . . . . . . . 79 TYR CB . 51135 1 900 . 1 . 1 79 79 TYR CD1 C 13 133.130 0.00 . . . . . . . 79 TYR CD . 51135 1 901 . 1 . 1 79 79 TYR CD2 C 13 133.130 0.00 . . . . . . . 79 TYR CD . 51135 1 902 . 1 . 1 79 79 TYR CE1 C 13 118.331 0.00 . . . . . . . 79 TYR CE . 51135 1 903 . 1 . 1 79 79 TYR CE2 C 13 118.331 0.00 . . . . . . . 79 TYR CE . 51135 1 904 . 1 . 1 79 79 TYR N N 15 121.805 0.01 . . . . . . . 79 TYR N . 51135 1 905 . 1 . 1 80 80 ILE H H 1 8.587 0.01 . . . . . . . 80 ILE H . 51135 1 906 . 1 . 1 80 80 ILE HA H 1 3.309 0.01 . . . . . . . 80 ILE HA . 51135 1 907 . 1 . 1 80 80 ILE HB H 1 1.652 0.01 . . . . . . . 80 ILE HB . 51135 1 908 . 1 . 1 80 80 ILE HG12 H 1 1.677 0.03 . . . . . . . 80 ILE HG12 . 51135 1 909 . 1 . 1 80 80 ILE HG13 H 1 1.010 0.02 . . . . . . . 80 ILE HG13 . 51135 1 910 . 1 . 1 80 80 ILE HG21 H 1 0.297 0.01 . . . . . . . 80 ILE HG2 . 51135 1 911 . 1 . 1 80 80 ILE HG22 H 1 0.297 0.01 . . . . . . . 80 ILE HG2 . 51135 1 912 . 1 . 1 80 80 ILE HG23 H 1 0.297 0.01 . . . . . . . 80 ILE HG2 . 51135 1 913 . 1 . 1 80 80 ILE HD11 H 1 0.048 0.01 . . . . . . . 80 ILE HD1 . 51135 1 914 . 1 . 1 80 80 ILE HD12 H 1 0.048 0.01 . . . . . . . 80 ILE HD1 . 51135 1 915 . 1 . 1 80 80 ILE HD13 H 1 0.048 0.01 . . . . . . . 80 ILE HD1 . 51135 1 916 . 1 . 1 80 80 ILE CA C 13 65.154 0.02 . . . . . . . 80 ILE CA . 51135 1 917 . 1 . 1 80 80 ILE CB C 13 37.103 0.04 . . . . . . . 80 ILE CB . 51135 1 918 . 1 . 1 80 80 ILE CG1 C 13 28.618 0.03 . . . . . . . 80 ILE CG1 . 51135 1 919 . 1 . 1 80 80 ILE CG2 C 13 16.575 0.01 . . . . . . . 80 ILE CG2 . 51135 1 920 . 1 . 1 80 80 ILE CD1 C 13 13.469 0.00 . . . . . . . 80 ILE CD1 . 51135 1 921 . 1 . 1 80 80 ILE N N 15 119.995 0.01 . . . . . . . 80 ILE N . 51135 1 922 . 1 . 1 81 81 ALA H H 1 8.743 0.01 . . . . . . . 81 ALA H . 51135 1 923 . 1 . 1 81 81 ALA HA H 1 3.573 0.01 . . . . . . . 81 ALA HA . 51135 1 924 . 1 . 1 81 81 ALA HB1 H 1 1.375 0.01 . . . . . . . 81 ALA HB . 51135 1 925 . 1 . 1 81 81 ALA HB2 H 1 1.375 0.01 . . . . . . . 81 ALA HB . 51135 1 926 . 1 . 1 81 81 ALA HB3 H 1 1.375 0.01 . . . . . . . 81 ALA HB . 51135 1 927 . 1 . 1 81 81 ALA CA C 13 55.616 0.04 . . . . . . . 81 ALA CA . 51135 1 928 . 1 . 1 81 81 ALA CB C 13 18.135 0.01 . . . . . . . 81 ALA CB . 51135 1 929 . 1 . 1 81 81 ALA N N 15 120.475 0.02 . . . . . . . 81 ALA N . 51135 1 930 . 1 . 1 82 82 ASP H H 1 7.571 0.01 . . . . . . . 82 ASP H . 51135 1 931 . 1 . 1 82 82 ASP CA C 13 56.889 0.01 . . . . . . . 82 ASP CA . 51135 1 932 . 1 . 1 82 82 ASP CB C 13 42.031 0.04 . . . . . . . 82 ASP CB . 51135 1 933 . 1 . 1 82 82 ASP N N 15 115.882 0.03 . . . . . . . 82 ASP N . 51135 1 934 . 1 . 1 83 83 LYS H H 1 7.817 0.04 . . . . . . . 83 LYS H . 51135 1 935 . 1 . 1 83 83 LYS HA H 1 3.834 0.02 . . . . . . . 83 LYS HA . 51135 1 936 . 1 . 1 83 83 LYS HB2 H 1 1.501 0.01 . . . . . . . 83 LYS HB2 . 51135 1 937 . 1 . 1 83 83 LYS HB3 H 1 1.373 0.02 . . . . . . . 83 LYS HB3 . 51135 1 938 . 1 . 1 83 83 LYS HG2 H 1 0.950 0.01 . . . . . . . 83 LYS HG . 51135 1 939 . 1 . 1 83 83 LYS HG3 H 1 0.950 0.01 . . . . . . . 83 LYS HG . 51135 1 940 . 1 . 1 83 83 LYS HE2 H 1 2.812 0.04 . . . . . . . 83 LYS HE2 . 51135 1 941 . 1 . 1 83 83 LYS HE3 H 1 2.607 0.01 . . . . . . . 83 LYS HE3 . 51135 1 942 . 1 . 1 83 83 LYS CA C 13 56.886 0.02 . . . . . . . 83 LYS CA . 51135 1 943 . 1 . 1 83 83 LYS CB C 13 31.519 0.02 . . . . . . . 83 LYS CB . 51135 1 944 . 1 . 1 83 83 LYS CG C 13 23.520 0.02 . . . . . . . 83 LYS CG . 51135 1 945 . 1 . 1 83 83 LYS CD C 13 27.482 0.00 . . . . . . . 83 LYS CD . 51135 1 946 . 1 . 1 83 83 LYS CE C 13 42.052 0.01 . . . . . . . 83 LYS CE . 51135 1 947 . 1 . 1 83 83 LYS N N 15 117.410 0.06 . . . . . . . 83 LYS N . 51135 1 948 . 1 . 1 84 84 LYS H H 1 7.963 0.02 . . . . . . . 84 LYS H . 51135 1 949 . 1 . 1 84 84 LYS HA H 1 4.226 0.01 . . . . . . . 84 LYS HA . 51135 1 950 . 1 . 1 84 84 LYS HB2 H 1 1.902 0.01 . . . . . . . 84 LYS HB2 . 51135 1 951 . 1 . 1 84 84 LYS HB3 H 1 1.565 0.01 . . . . . . . 84 LYS HB3 . 51135 1 952 . 1 . 1 84 84 LYS HG2 H 1 1.139 0.01 . . . . . . . 84 LYS HG . 51135 1 953 . 1 . 1 84 84 LYS HG3 H 1 1.139 0.01 . . . . . . . 84 LYS HG . 51135 1 954 . 1 . 1 84 84 LYS HD2 H 1 1.438 0.01 . . . . . . . 84 LYS HD . 51135 1 955 . 1 . 1 84 84 LYS HD3 H 1 1.438 0.01 . . . . . . . 84 LYS HD . 51135 1 956 . 1 . 1 84 84 LYS HE2 H 1 2.795 0.01 . . . . . . . 84 LYS HE2 . 51135 1 957 . 1 . 1 84 84 LYS HE3 H 1 2.515 0.01 . . . . . . . 84 LYS HE3 . 51135 1 958 . 1 . 1 84 84 LYS CA C 13 54.059 0.05 . . . . . . . 84 LYS CA . 51135 1 959 . 1 . 1 84 84 LYS CB C 13 31.495 0.02 . . . . . . . 84 LYS CB . 51135 1 960 . 1 . 1 84 84 LYS CG C 13 24.282 0.01 . . . . . . . 84 LYS CG . 51135 1 961 . 1 . 1 84 84 LYS CD C 13 27.993 0.18 . . . . . . . 84 LYS CD . 51135 1 962 . 1 . 1 84 84 LYS CE C 13 41.988 0.04 . . . . . . . 84 LYS CE . 51135 1 963 . 1 . 1 84 84 LYS N N 15 115.572 0.12 . . . . . . . 84 LYS N . 51135 1 964 . 1 . 1 85 85 ASP H H 1 7.651 0.01 . . . . . . . 85 ASP H . 51135 1 965 . 1 . 1 85 85 ASP HA H 1 4.176 0.01 . . . . . . . 85 ASP HA . 51135 1 966 . 1 . 1 85 85 ASP HB2 H 1 2.964 0.00 . . . . . . . 85 ASP HB2 . 51135 1 967 . 1 . 1 85 85 ASP HB3 H 1 2.701 0.00 . . . . . . . 85 ASP HB3 . 51135 1 968 . 1 . 1 85 85 ASP CA C 13 55.532 0.03 . . . . . . . 85 ASP CA . 51135 1 969 . 1 . 1 85 85 ASP CB C 13 39.488 0.59 . . . . . . . 85 ASP CB . 51135 1 970 . 1 . 1 85 85 ASP N N 15 119.442 0.11 . . . . . . . 85 ASP N . 51135 1 971 . 1 . 1 86 86 VAL H H 1 8.248 0.02 . . . . . . . 86 VAL H . 51135 1 972 . 1 . 1 86 86 VAL HA H 1 3.941 0.01 . . . . . . . 86 VAL HA . 51135 1 973 . 1 . 1 86 86 VAL HB H 1 1.676 0.01 . . . . . . . 86 VAL HB . 51135 1 974 . 1 . 1 86 86 VAL HG11 H 1 0.768 0.01 . . . . . . . 86 VAL HG1 . 51135 1 975 . 1 . 1 86 86 VAL HG12 H 1 0.768 0.01 . . . . . . . 86 VAL HG1 . 51135 1 976 . 1 . 1 86 86 VAL HG13 H 1 0.768 0.01 . . . . . . . 86 VAL HG1 . 51135 1 977 . 1 . 1 86 86 VAL HG21 H 1 0.716 0.01 . . . . . . . 86 VAL HG2 . 51135 1 978 . 1 . 1 86 86 VAL HG22 H 1 0.716 0.01 . . . . . . . 86 VAL HG2 . 51135 1 979 . 1 . 1 86 86 VAL HG23 H 1 0.716 0.01 . . . . . . . 86 VAL HG2 . 51135 1 980 . 1 . 1 86 86 VAL CA C 13 62.307 0.03 . . . . . . . 86 VAL CA . 51135 1 981 . 1 . 1 86 86 VAL CB C 13 32.588 0.03 . . . . . . . 86 VAL CB . 51135 1 982 . 1 . 1 86 86 VAL CG1 C 13 22.066 0.08 . . . . . . . 86 VAL CG1 . 51135 1 983 . 1 . 1 86 86 VAL CG2 C 13 21.957 0.03 . . . . . . . 86 VAL CG2 . 51135 1 984 . 1 . 1 86 86 VAL N N 15 118.845 0.10 . . . . . . . 86 VAL N . 51135 1 985 . 1 . 1 87 87 TYR H H 1 8.439 0.02 . . . . . . . 87 TYR H . 51135 1 986 . 1 . 1 87 87 TYR HA H 1 4.676 0.01 . . . . . . . 87 TYR HA . 51135 1 987 . 1 . 1 87 87 TYR HB2 H 1 3.203 0.01 . . . . . . . 87 TYR HB2 . 51135 1 988 . 1 . 1 87 87 TYR HB3 H 1 2.805 0.01 . . . . . . . 87 TYR HB3 . 51135 1 989 . 1 . 1 87 87 TYR HD1 H 1 7.037 0.00 . . . . . . . 87 TYR HD . 51135 1 990 . 1 . 1 87 87 TYR HD2 H 1 7.037 0.00 . . . . . . . 87 TYR HD . 51135 1 991 . 1 . 1 87 87 TYR HE1 H 1 6.766 0.00 . . . . . . . 87 TYR HE . 51135 1 992 . 1 . 1 87 87 TYR HE2 H 1 6.766 0.00 . . . . . . . 87 TYR HE . 51135 1 993 . 1 . 1 87 87 TYR CA C 13 57.030 0.03 . . . . . . . 87 TYR CA . 51135 1 994 . 1 . 1 87 87 TYR CB C 13 39.893 0.02 . . . . . . . 87 TYR CB . 51135 1 995 . 1 . 1 87 87 TYR CD1 C 13 133.327 0.00 . . . . . . . 87 TYR CD . 51135 1 996 . 1 . 1 87 87 TYR CD2 C 13 133.327 0.00 . . . . . . . 87 TYR CD . 51135 1 997 . 1 . 1 87 87 TYR CE1 C 13 118.211 0.00 . . . . . . . 87 TYR CE . 51135 1 998 . 1 . 1 87 87 TYR CE2 C 13 118.211 0.00 . . . . . . . 87 TYR CE . 51135 1 999 . 1 . 1 87 87 TYR N N 15 123.261 0.01 . . . . . . . 87 TYR N . 51135 1 1000 . 1 . 1 88 88 GLU H H 1 7.602 0.01 . . . . . . . 88 GLU H . 51135 1 1001 . 1 . 1 88 88 GLU CA C 13 57.418 0.00 . . . . . . . 88 GLU CA . 51135 1 1002 . 1 . 1 88 88 GLU CB C 13 32.137 0.00 . . . . . . . 88 GLU CB . 51135 1 1003 . 1 . 1 88 88 GLU N N 15 124.729 0.05 . . . . . . . 88 GLU N . 51135 1 stop_ save_