data_16126 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16126 _Entry.Title ; Solution structure of HypA protein ; _Entry.Version_type new _Entry.Submission_date 2009-01-20 _Entry.Accession_date 2009-01-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.0.9.13 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Wei Xia . . . 16126 2 Hongyan Li . . . 16126 3 Kong-hung Sze . . . 16126 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID metallochaperone . 16126 hydrogenase . 16126 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16126 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 813 16126 '13C chemical shifts' 498 16126 '15N chemical shifts' 126 16126 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 2009-08-07 2009-01-20 update BMRB 'completed entry citation' 16126 1 2009-07-08 2009-01-20 original author 'original release' 16126 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16126 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19621959 _Citation.Full_citation . _Citation.Title 'Structure of a nickel chaperone, HypA, from Helicobacter pylori reveals two distinct metal binding sites' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 131 _Citation.Journal_issue 29 _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 10031 _Citation.Page_last 10040 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wei Xia . . . 16126 1 2 Hongyan Li . . . 16126 1 3 Kong-hung Sze . . . 16126 1 4 Hongzhe Sun . . . 16126 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16126 _Assembly.ID 1 _Assembly.Name PROTEIN _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HypA 1 $HypA A . yes native no no . . . 16126 1 2 Zn 2 $ZN B . no native no no . . . 16126 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HypA _Entity.Sf_category entity _Entity.Sf_framecode HypA _Entity.Entry_ID 16126 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HypA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMHEYSVVSSLIALCEEHA KKNQAHKIERVVVGIGERSA MDKSLFVSAFETFREESLVC KDAILDIVDEKVELECKDCS HVFKPNALDYGVCEKCHSKN VIITQGNEMRLLSLEMLAE ; _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 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13365.460 _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 . GLY . 16126 1 2 . SER . 16126 1 3 . MET . 16126 1 4 . HIS . 16126 1 5 . GLU . 16126 1 6 . TYR . 16126 1 7 . SER . 16126 1 8 . VAL . 16126 1 9 . VAL . 16126 1 10 . SER . 16126 1 11 . SER . 16126 1 12 . LEU . 16126 1 13 . ILE . 16126 1 14 . ALA . 16126 1 15 . LEU . 16126 1 16 . CYS . 16126 1 17 . GLU . 16126 1 18 . GLU . 16126 1 19 . HIS . 16126 1 20 . ALA . 16126 1 21 . LYS . 16126 1 22 . LYS . 16126 1 23 . ASN . 16126 1 24 . GLN . 16126 1 25 . ALA . 16126 1 26 . HIS . 16126 1 27 . LYS . 16126 1 28 . ILE . 16126 1 29 . GLU . 16126 1 30 . ARG . 16126 1 31 . VAL . 16126 1 32 . VAL . 16126 1 33 . VAL . 16126 1 34 . GLY . 16126 1 35 . ILE . 16126 1 36 . GLY . 16126 1 37 . GLU . 16126 1 38 . ARG . 16126 1 39 . SER . 16126 1 40 . ALA . 16126 1 41 . MET . 16126 1 42 . ASP . 16126 1 43 . LYS . 16126 1 44 . SER . 16126 1 45 . LEU . 16126 1 46 . PHE . 16126 1 47 . VAL . 16126 1 48 . SER . 16126 1 49 . ALA . 16126 1 50 . PHE . 16126 1 51 . GLU . 16126 1 52 . THR . 16126 1 53 . PHE . 16126 1 54 . ARG . 16126 1 55 . GLU . 16126 1 56 . GLU . 16126 1 57 . SER . 16126 1 58 . LEU . 16126 1 59 . VAL . 16126 1 60 . CYS . 16126 1 61 . LYS . 16126 1 62 . ASP . 16126 1 63 . ALA . 16126 1 64 . ILE . 16126 1 65 . LEU . 16126 1 66 . ASP . 16126 1 67 . ILE . 16126 1 68 . VAL . 16126 1 69 . ASP . 16126 1 70 . GLU . 16126 1 71 . LYS . 16126 1 72 . VAL . 16126 1 73 . GLU . 16126 1 74 . LEU . 16126 1 75 . GLU . 16126 1 76 . CYS . 16126 1 77 . LYS . 16126 1 78 . ASP . 16126 1 79 . CYS . 16126 1 80 . SER . 16126 1 81 . HIS . 16126 1 82 . VAL . 16126 1 83 . PHE . 16126 1 84 . LYS . 16126 1 85 . PRO . 16126 1 86 . ASN . 16126 1 87 . ALA . 16126 1 88 . LEU . 16126 1 89 . ASP . 16126 1 90 . TYR . 16126 1 91 . GLY . 16126 1 92 . VAL . 16126 1 93 . CYS . 16126 1 94 . GLU . 16126 1 95 . LYS . 16126 1 96 . CYS . 16126 1 97 . HIS . 16126 1 98 . SER . 16126 1 99 . LYS . 16126 1 100 . ASN . 16126 1 101 . VAL . 16126 1 102 . ILE . 16126 1 103 . ILE . 16126 1 104 . THR . 16126 1 105 . GLN . 16126 1 106 . GLY . 16126 1 107 . ASN . 16126 1 108 . GLU . 16126 1 109 . MET . 16126 1 110 . ARG . 16126 1 111 . LEU . 16126 1 112 . LEU . 16126 1 113 . SER . 16126 1 114 . LEU . 16126 1 115 . GLU . 16126 1 116 . MET . 16126 1 117 . LEU . 16126 1 118 . ALA . 16126 1 119 . GLU . 16126 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 . GLY 1 1 16126 1 . SER 2 2 16126 1 . MET 3 3 16126 1 . HIS 4 4 16126 1 . GLU 5 5 16126 1 . TYR 6 6 16126 1 . SER 7 7 16126 1 . VAL 8 8 16126 1 . VAL 9 9 16126 1 . SER 10 10 16126 1 . SER 11 11 16126 1 . LEU 12 12 16126 1 . ILE 13 13 16126 1 . ALA 14 14 16126 1 . LEU 15 15 16126 1 . CYS 16 16 16126 1 . GLU 17 17 16126 1 . GLU 18 18 16126 1 . HIS 19 19 16126 1 . ALA 20 20 16126 1 . LYS 21 21 16126 1 . LYS 22 22 16126 1 . ASN 23 23 16126 1 . GLN 24 24 16126 1 . ALA 25 25 16126 1 . HIS 26 26 16126 1 . LYS 27 27 16126 1 . ILE 28 28 16126 1 . GLU 29 29 16126 1 . ARG 30 30 16126 1 . VAL 31 31 16126 1 . VAL 32 32 16126 1 . VAL 33 33 16126 1 . GLY 34 34 16126 1 . ILE 35 35 16126 1 . GLY 36 36 16126 1 . GLU 37 37 16126 1 . ARG 38 38 16126 1 . SER 39 39 16126 1 . ALA 40 40 16126 1 . MET 41 41 16126 1 . ASP 42 42 16126 1 . LYS 43 43 16126 1 . SER 44 44 16126 1 . LEU 45 45 16126 1 . PHE 46 46 16126 1 . VAL 47 47 16126 1 . SER 48 48 16126 1 . ALA 49 49 16126 1 . PHE 50 50 16126 1 . GLU 51 51 16126 1 . THR 52 52 16126 1 . PHE 53 53 16126 1 . ARG 54 54 16126 1 . GLU 55 55 16126 1 . GLU 56 56 16126 1 . SER 57 57 16126 1 . LEU 58 58 16126 1 . VAL 59 59 16126 1 . CYS 60 60 16126 1 . LYS 61 61 16126 1 . ASP 62 62 16126 1 . ALA 63 63 16126 1 . ILE 64 64 16126 1 . LEU 65 65 16126 1 . ASP 66 66 16126 1 . ILE 67 67 16126 1 . VAL 68 68 16126 1 . ASP 69 69 16126 1 . GLU 70 70 16126 1 . LYS 71 71 16126 1 . VAL 72 72 16126 1 . GLU 73 73 16126 1 . LEU 74 74 16126 1 . GLU 75 75 16126 1 . CYS 76 76 16126 1 . LYS 77 77 16126 1 . ASP 78 78 16126 1 . CYS 79 79 16126 1 . SER 80 80 16126 1 . HIS 81 81 16126 1 . VAL 82 82 16126 1 . PHE 83 83 16126 1 . LYS 84 84 16126 1 . PRO 85 85 16126 1 . ASN 86 86 16126 1 . ALA 87 87 16126 1 . LEU 88 88 16126 1 . ASP 89 89 16126 1 . TYR 90 90 16126 1 . GLY 91 91 16126 1 . VAL 92 92 16126 1 . CYS 93 93 16126 1 . GLU 94 94 16126 1 . LYS 95 95 16126 1 . CYS 96 96 16126 1 . HIS 97 97 16126 1 . SER 98 98 16126 1 . LYS 99 99 16126 1 . ASN 100 100 16126 1 . VAL 101 101 16126 1 . ILE 102 102 16126 1 . ILE 103 103 16126 1 . THR 104 104 16126 1 . GLN 105 105 16126 1 . GLY 106 106 16126 1 . ASN 107 107 16126 1 . GLU 108 108 16126 1 . MET 109 109 16126 1 . ARG 110 110 16126 1 . LEU 111 111 16126 1 . LEU 112 112 16126 1 . SER 113 113 16126 1 . LEU 114 114 16126 1 . GLU 115 115 16126 1 . MET 116 116 16126 1 . LEU 117 117 16126 1 . ALA 118 118 16126 1 . GLU 119 119 16126 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16126 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . ZN . 16126 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16126 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HypA . 210 organism . 'Helicobacter pylori' 'Helicobacter pylori' . . Bacteria . Helicobacter pylori 26695 . . . . . . . . . . . . . . . hypA . . . . 16126 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16126 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HypA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pGBHIS . . . . . . 16126 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 16126 _Chem_comp.ID ZN _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.PDBx_type HETAI _Chem_comp.PDBx_ambiguous_flag no _Chem_comp.PDBX_initial_date 1999-07-08 _Chem_comp.PDBX_modified_date 2008-10-15 _Chem_comp.PDBx_release_status REL _Chem_comp.PDBx_replaced_by . _Chem_comp.PDBx_replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.PDBx_subcomponent_list . _Chem_comp.InCHi_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.PDBx_synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 21:04:59 2008 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Zn+2] SMILES ACDLabs 10.04 16126 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16126 ZN [Zn++] SMILES CACTVS 3.341 16126 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16126 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16126 ZN InChI=1/Zn/q+2 InChI InChI 1.02b 16126 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16126 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 16126 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16126 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _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.PDBx_align _Chem_comp_atom.PDBx_aromatic_flag _Chem_comp_atom.PDBx_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 ZN ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16126 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_HypA _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_HypA _Sample.Entry_ID 16126 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HypA '[U-99% 13C; U-99% 15N]' . . 1 $HypA . . 1 . . mM . . . . 16126 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16126 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16126 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16126 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 298 . K 16126 1 pH 7.4 . pH 16126 1 pressure 1 . atm 16126 1 'ionic strength' 100 . mM 16126 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16126 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16126 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16126 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16126 _Software.ID 2 _Software.Name AMBER _Software.Version 7.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16126 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16126 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16126 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16126 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 16126 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16126 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 2 '2D 1H-13C HSQC' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 3 '3D HNCO' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 4 '3D HN(CA)CO' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 5 '3D CBCA(CO)NH' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 6 '3D HNCACB' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 7 '3D HCCH-COSY' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 8 '3D HCCH-TOCSY' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 9 '3D 1H-15N NOESY' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 10 '3D 1H-13C NOESY' no . . 1 $13C-15N_HypA isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16126 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16126 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm -0.121 internal direct 1.0 . . . . . . . . . 16126 1 C 13 DSS 'methyl protons' . . . . ppm -0.121 internal indirect 0.251 . . . . . . . . . 16126 1 N 15 DSS 'methyl protons' . . . . ppm -0.121 internal indirect 0.101 . . . . . . . . . 16126 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16126 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . . 16126 1 2 '2D 1H-13C HSQC' . . . 16126 1 3 '3D HNCO' . . . 16126 1 4 '3D HN(CA)CO' . . . 16126 1 5 '3D CBCA(CO)NH' . . . 16126 1 6 '3D HNCACB' . . . 16126 1 7 '3D HCCH-COSY' . . . 16126 1 8 '3D HCCH-TOCSY' . . . 16126 1 9 '3D 1H-15N NOESY' . . . 16126 1 10 '3D 1H-13C NOESY' . . . 16126 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.863 0.002 . 2 . . . 1 G QA . 16126 1 2 . 1 1 1 1 GLY HA3 H 1 3.863 0.002 . 2 . . . 1 G QA . 16126 1 3 . 1 1 1 1 GLY CA C 13 43.788 0.012 . 1 . . . 1 G CA . 16126 1 4 . 1 1 2 2 SER HA H 1 4.544 0.005 . 1 . . . 2 S HA . 16126 1 5 . 1 1 2 2 SER HB2 H 1 3.885 0.002 . 2 . . . 2 S QB . 16126 1 6 . 1 1 2 2 SER HB3 H 1 3.885 0.002 . 2 . . . 2 S QB . 16126 1 7 . 1 1 2 2 SER CA C 13 58.424 0.022 . 1 . . . 2 S CA . 16126 1 8 . 1 1 2 2 SER CB C 13 64.017 0.019 . 1 . . . 2 S CB . 16126 1 9 . 1 1 3 3 MET HE1 H 1 2.026 0.002 . . . . . 3 M QE . 16126 1 10 . 1 1 3 3 MET HE2 H 1 2.026 0.002 . . . . . 3 M QE . 16126 1 11 . 1 1 3 3 MET HE3 H 1 2.026 0.002 . . . . . 3 M QE . 16126 1 12 . 1 1 3 3 MET CE C 13 17.077 0.033 . 1 . . . 3 M CE . 16126 1 13 . 1 1 4 4 HIS HA H 1 4.504 0.011 . 1 . . . 4 H HA . 16126 1 14 . 1 1 4 4 HIS HB2 H 1 3.214 0.008 . 2 . . . 4 H HB2 . 16126 1 15 . 1 1 4 4 HIS HB3 H 1 3.102 0.007 . 2 . . . 4 H HB3 . 16126 1 16 . 1 1 4 4 HIS HD2 H 1 7.001 0.009 . 1 . . . 4 H HD2 . 16126 1 17 . 1 1 4 4 HIS C C 13 175.043 0.017 . 1 . . . 4 H C . 16126 1 18 . 1 1 4 4 HIS CA C 13 58.574 0.025 . 1 . . . 4 H CA . 16126 1 19 . 1 1 4 4 HIS CB C 13 30.859 0.045 . 1 . . . 4 H CB . 16126 1 20 . 1 1 5 5 GLU H H 1 10.002 0.008 . 1 . . . 5 E H . 16126 1 21 . 1 1 5 5 GLU HA H 1 3.831 0.011 . 1 . . . 5 E HA . 16126 1 22 . 1 1 5 5 GLU HB2 H 1 2.028 0.013 . 2 . . . 5 E HB2 . 16126 1 23 . 1 1 5 5 GLU HB3 H 1 1.626 0.007 . 2 . . . 5 E HB3 . 16126 1 24 . 1 1 5 5 GLU HG2 H 1 2.352 0.008 . 2 . . . 5 E HG2 . 16126 1 25 . 1 1 5 5 GLU HG3 H 1 2.825 0.010 . 2 . . . 5 E HG3 . 16126 1 26 . 1 1 5 5 GLU C C 13 173.758 0.007 . 1 . . . 5 E C . 16126 1 27 . 1 1 5 5 GLU CA C 13 61.822 0.089 . 1 . . . 5 E CA . 16126 1 28 . 1 1 5 5 GLU CB C 13 28.884 0.120 . 1 . . . 5 E CB . 16126 1 29 . 1 1 5 5 GLU CG C 13 38.509 0.103 . 1 . . . 5 E CG . 16126 1 30 . 1 1 5 5 GLU N N 15 120.850 0.060 . 1 . . . 5 E N . 16126 1 31 . 1 1 6 6 TYR H H 1 8.163 0.004 . 1 . . . 6 Y H . 16126 1 32 . 1 1 6 6 TYR HA H 1 4.066 0.008 . 1 . . . 6 Y HA . 16126 1 33 . 1 1 6 6 TYR HB2 H 1 3.176 0.011 . 2 . . . 6 Y QB . 16126 1 34 . 1 1 6 6 TYR HB3 H 1 3.176 0.011 . 2 . . . 6 Y QB . 16126 1 35 . 1 1 6 6 TYR HD1 H 1 7.032 0.012 . 3 . . . 6 Y QD . 16126 1 36 . 1 1 6 6 TYR HD2 H 1 7.032 0.012 . 3 . . . 6 Y QD . 16126 1 37 . 1 1 6 6 TYR HE1 H 1 6.794 0.010 . 3 . . . 6 Y QE . 16126 1 38 . 1 1 6 6 TYR HE2 H 1 6.794 0.010 . 3 . . . 6 Y QE . 16126 1 39 . 1 1 6 6 TYR C C 13 173.754 0.047 . 1 . . . 6 Y C . 16126 1 40 . 1 1 6 6 TYR CA C 13 61.029 0.058 . 1 . . . 6 Y CA . 16126 1 41 . 1 1 6 6 TYR CB C 13 37.391 0.065 . 1 . . . 6 Y CB . 16126 1 42 . 1 1 6 6 TYR CD1 C 13 132.568 0.026 . 3 . . . 6 Y CD1 . 16126 1 43 . 1 1 6 6 TYR CE1 C 13 118.332 0.063 . 3 . . . 6 Y CE1 . 16126 1 44 . 1 1 6 6 TYR N N 15 117.171 0.060 . 1 . . . 6 Y N . 16126 1 45 . 1 1 7 7 SER H H 1 7.929 0.008 . 1 . . . 7 S H . 16126 1 46 . 1 1 7 7 SER HA H 1 4.265 0.005 . 1 . . . 7 S HA . 16126 1 47 . 1 1 7 7 SER HB2 H 1 4.062 0.009 . 2 . . . 7 S QB . 16126 1 48 . 1 1 7 7 SER HB3 H 1 4.062 0.009 . 2 . . . 7 S QB . 16126 1 49 . 1 1 7 7 SER C C 13 174.434 0.041 . 1 . . . 7 S C . 16126 1 50 . 1 1 7 7 SER CA C 13 61.471 0.140 . 1 . . . 7 S CA . 16126 1 51 . 1 1 7 7 SER CB C 13 62.686 0.019 . 1 . . . 7 S CB . 16126 1 52 . 1 1 7 7 SER N N 15 116.417 0.063 . 1 . . . 7 S N . 16126 1 53 . 1 1 8 8 VAL H H 1 8.088 0.007 . 1 . . . 8 V H . 16126 1 54 . 1 1 8 8 VAL HA H 1 3.795 0.007 . 1 . . . 8 V HA . 16126 1 55 . 1 1 8 8 VAL HB H 1 2.143 0.011 . 1 . . . 8 V HB . 16126 1 56 . 1 1 8 8 VAL HG11 H 1 0.959 0.007 . . . . . 8 V QG1 . 16126 1 57 . 1 1 8 8 VAL HG12 H 1 0.959 0.007 . . . . . 8 V QG1 . 16126 1 58 . 1 1 8 8 VAL HG13 H 1 0.959 0.007 . . . . . 8 V QG1 . 16126 1 59 . 1 1 8 8 VAL HG21 H 1 1.054 0.010 . . . . . 8 V QG2 . 16126 1 60 . 1 1 8 8 VAL HG22 H 1 1.054 0.010 . . . . . 8 V QG2 . 16126 1 61 . 1 1 8 8 VAL HG23 H 1 1.054 0.010 . . . . . 8 V QG2 . 16126 1 62 . 1 1 8 8 VAL C C 13 172.652 0.004 . 1 . . . 8 V C . 16126 1 63 . 1 1 8 8 VAL CA C 13 66.036 0.053 . 1 . . . 8 V CA . 16126 1 64 . 1 1 8 8 VAL CB C 13 31.811 0.088 . 1 . . . 8 V CB . 16126 1 65 . 1 1 8 8 VAL CG1 C 13 22.268 0.016 . 2 . . . 8 V CG1 . 16126 1 66 . 1 1 8 8 VAL CG2 C 13 22.547 0.044 . 2 . . . 8 V CG2 . 16126 1 67 . 1 1 8 8 VAL N N 15 122.514 0.029 . 1 . . . 8 V N . 16126 1 68 . 1 1 9 9 VAL H H 1 8.255 0.011 . 1 . . . 9 V H . 16126 1 69 . 1 1 9 9 VAL HA H 1 3.539 0.009 . 1 . . . 9 V HA . 16126 1 70 . 1 1 9 9 VAL HB H 1 1.944 0.009 . 1 . . . 9 V HB . 16126 1 71 . 1 1 9 9 VAL HG11 H 1 0.766 0.006 . . . . . 9 V QG1 . 16126 1 72 . 1 1 9 9 VAL HG12 H 1 0.766 0.006 . . . . . 9 V QG1 . 16126 1 73 . 1 1 9 9 VAL HG13 H 1 0.766 0.006 . . . . . 9 V QG1 . 16126 1 74 . 1 1 9 9 VAL HG21 H 1 0.619 0.006 . . . . . 9 V QG2 . 16126 1 75 . 1 1 9 9 VAL HG22 H 1 0.619 0.006 . . . . . 9 V QG2 . 16126 1 76 . 1 1 9 9 VAL HG23 H 1 0.619 0.006 . . . . . 9 V QG2 . 16126 1 77 . 1 1 9 9 VAL C C 13 174.142 0.014 . 1 . . . 9 V C . 16126 1 78 . 1 1 9 9 VAL CA C 13 67.201 0.041 . 1 . . . 9 V CA . 16126 1 79 . 1 1 9 9 VAL CB C 13 30.859 0.092 . 1 . . . 9 V CB . 16126 1 80 . 1 1 9 9 VAL CG1 C 13 22.414 0.047 . 2 . . . 9 V CG1 . 16126 1 81 . 1 1 9 9 VAL CG2 C 13 24.263 0.071 . 2 . . . 9 V CG2 . 16126 1 82 . 1 1 9 9 VAL N N 15 120.829 0.095 . 1 . . . 9 V N . 16126 1 83 . 1 1 10 10 SER H H 1 8.179 0.007 . 1 . . . 10 S H . 16126 1 84 . 1 1 10 10 SER HA H 1 3.726 0.018 . 1 . . . 10 S HA . 16126 1 85 . 1 1 10 10 SER HB2 H 1 3.733 0.023 . 2 . . . 10 S QB . 16126 1 86 . 1 1 10 10 SER HB3 H 1 3.733 0.023 . 2 . . . 10 S QB . 16126 1 87 . 1 1 10 10 SER C C 13 173.669 0.000 . 1 . . . 10 S C . 16126 1 88 . 1 1 10 10 SER CA C 13 62.397 0.117 . 1 . . . 10 S CA . 16126 1 89 . 1 1 10 10 SER CB C 13 62.470 0.132 . 1 . . . 10 S CB . 16126 1 90 . 1 1 10 10 SER N N 15 115.937 0.094 . 1 . . . 10 S N . 16126 1 91 . 1 1 11 11 SER H H 1 7.860 0.004 . 1 . . . 11 S H . 16126 1 92 . 1 1 11 11 SER HA H 1 4.312 0.012 . 1 . . . 11 S HA . 16126 1 93 . 1 1 11 11 SER HB2 H 1 4.035 0.021 . 2 . . . 11 S QB . 16126 1 94 . 1 1 11 11 SER HB3 H 1 4.035 0.021 . 2 . . . 11 S QB . 16126 1 95 . 1 1 11 11 SER C C 13 174.888 0.086 . 1 . . . 11 S C . 16126 1 96 . 1 1 11 11 SER CA C 13 61.863 0.028 . 1 . . . 11 S CA . 16126 1 97 . 1 1 11 11 SER CB C 13 62.638 0.032 . 1 . . . 11 S CB . 16126 1 98 . 1 1 11 11 SER N N 15 117.940 0.042 . 1 . . . 11 S N . 16126 1 99 . 1 1 12 12 LEU H H 1 8.197 0.007 . 1 . . . 12 L H . 16126 1 100 . 1 1 12 12 LEU HA H 1 4.331 0.016 . 1 . . . 12 L HA . 16126 1 101 . 1 1 12 12 LEU HB2 H 1 1.637 0.009 . 2 . . . 12 L QB . 16126 1 102 . 1 1 12 12 LEU HB3 H 1 1.637 0.009 . 2 . . . 12 L QB . 16126 1 103 . 1 1 12 12 LEU HD11 H 1 1.000 0.006 . . . . . 12 L QD1 . 16126 1 104 . 1 1 12 12 LEU HD12 H 1 1.000 0.006 . . . . . 12 L QD1 . 16126 1 105 . 1 1 12 12 LEU HD13 H 1 1.000 0.006 . . . . . 12 L QD1 . 16126 1 106 . 1 1 12 12 LEU HD21 H 1 0.918 0.007 . . . . . 12 L QD2 . 16126 1 107 . 1 1 12 12 LEU HD22 H 1 0.918 0.007 . . . . . 12 L QD2 . 16126 1 108 . 1 1 12 12 LEU HD23 H 1 0.918 0.007 . . . . . 12 L QD2 . 16126 1 109 . 1 1 12 12 LEU HG H 1 1.624 0.005 . 1 . . . 12 L HG . 16126 1 110 . 1 1 12 12 LEU C C 13 172.791 0.006 . 1 . . . 12 L C . 16126 1 111 . 1 1 12 12 LEU CA C 13 58.035 0.053 . 1 . . . 12 L CA . 16126 1 112 . 1 1 12 12 LEU CB C 13 42.062 0.137 . 1 . . . 12 L CB . 16126 1 113 . 1 1 12 12 LEU CD1 C 13 24.385 0.199 . 2 . . . 12 L CD1 . 16126 1 114 . 1 1 12 12 LEU CD2 C 13 23.896 0.000 . 2 . . . 12 L CD2 . 16126 1 115 . 1 1 12 12 LEU CG C 13 28.396 0.048 . 1 . . . 12 L CG . 16126 1 116 . 1 1 12 12 LEU N N 15 125.411 0.066 . 1 . . . 12 L N . 16126 1 117 . 1 1 13 13 ILE H H 1 8.689 0.005 . 1 . . . 13 I H . 16126 1 118 . 1 1 13 13 ILE HA H 1 3.654 0.008 . 1 . . . 13 I HA . 16126 1 119 . 1 1 13 13 ILE HB H 1 1.932 0.010 . 1 . . . 13 I HB . 16126 1 120 . 1 1 13 13 ILE HD11 H 1 0.521 0.009 . . . . . 13 I QD1 . 16126 1 121 . 1 1 13 13 ILE HD12 H 1 0.521 0.009 . . . . . 13 I QD1 . 16126 1 122 . 1 1 13 13 ILE HD13 H 1 0.521 0.009 . . . . . 13 I QD1 . 16126 1 123 . 1 1 13 13 ILE HG12 H 1 1.180 0.009 . 2 . . . 13 I HG12 . 16126 1 124 . 1 1 13 13 ILE HG13 H 1 1.565 0.010 . 2 . . . 13 I HG13 . 16126 1 125 . 1 1 13 13 ILE HG21 H 1 0.883 0.006 . . . . . 13 I QG2 . 16126 1 126 . 1 1 13 13 ILE HG22 H 1 0.883 0.006 . . . . . 13 I QG2 . 16126 1 127 . 1 1 13 13 ILE HG23 H 1 0.883 0.006 . . . . . 13 I QG2 . 16126 1 128 . 1 1 13 13 ILE C C 13 173.945 0.028 . 1 . . . 13 I C . 16126 1 129 . 1 1 13 13 ILE CA C 13 65.287 0.056 . 1 . . . 13 I CA . 16126 1 130 . 1 1 13 13 ILE CB C 13 36.843 0.057 . 1 . . . 13 I CB . 16126 1 131 . 1 1 13 13 ILE CD1 C 13 12.095 0.038 . 1 . . . 13 I CD1 . 16126 1 132 . 1 1 13 13 ILE CG1 C 13 29.744 0.042 . 1 . . . 13 I CG1 . 16126 1 133 . 1 1 13 13 ILE CG2 C 13 16.702 0.069 . 1 . . . 13 I CG2 . 16126 1 134 . 1 1 13 13 ILE N N 15 121.352 0.029 . 1 . . . 13 I N . 16126 1 135 . 1 1 14 14 ALA H H 1 7.692 0.007 . 1 . . . 14 A H . 16126 1 136 . 1 1 14 14 ALA HA H 1 4.218 0.016 . 1 . . . 14 A HA . 16126 1 137 . 1 1 14 14 ALA HB1 H 1 1.532 0.005 . . . . . 14 A QB . 16126 1 138 . 1 1 14 14 ALA HB2 H 1 1.532 0.005 . . . . . 14 A QB . 16126 1 139 . 1 1 14 14 ALA HB3 H 1 1.532 0.005 . . . . . 14 A QB . 16126 1 140 . 1 1 14 14 ALA C C 13 170.805 0.023 . 1 . . . 14 A C . 16126 1 141 . 1 1 14 14 ALA CA C 13 55.484 0.113 . 1 . . . 14 A CA . 16126 1 142 . 1 1 14 14 ALA CB C 13 17.698 0.070 . 1 . . . 14 A CB . 16126 1 143 . 1 1 14 14 ALA N N 15 121.374 0.023 . 1 . . . 14 A N . 16126 1 144 . 1 1 15 15 LEU H H 1 8.040 0.005 . 1 . . . 15 L H . 16126 1 145 . 1 1 15 15 LEU HA H 1 4.253 0.012 . 1 . . . 15 L HA . 16126 1 146 . 1 1 15 15 LEU HB2 H 1 1.897 0.009 . 2 . . . 15 L HB2 . 16126 1 147 . 1 1 15 15 LEU HB3 H 1 2.030 0.008 . 2 . . . 15 L HB3 . 16126 1 148 . 1 1 15 15 LEU HD11 H 1 0.965 0.008 . . . . . 15 L QD1 . 16126 1 149 . 1 1 15 15 LEU HD12 H 1 0.965 0.008 . . . . . 15 L QD1 . 16126 1 150 . 1 1 15 15 LEU HD13 H 1 0.965 0.008 . . . . . 15 L QD1 . 16126 1 151 . 1 1 15 15 LEU HG H 1 1.683 0.005 . 1 . . . 15 L HG . 16126 1 152 . 1 1 15 15 LEU C C 13 171.818 0.006 . 1 . . . 15 L C . 16126 1 153 . 1 1 15 15 LEU CA C 13 58.208 0.083 . 1 . . . 15 L CA . 16126 1 154 . 1 1 15 15 LEU CB C 13 42.286 0.061 . 1 . . . 15 L CB . 16126 1 155 . 1 1 15 15 LEU CD1 C 13 25.506 0.082 . 2 . . . 15 L CD1 . 16126 1 156 . 1 1 15 15 LEU CG C 13 27.289 0.013 . 1 . . . 15 L CG . 16126 1 157 . 1 1 15 15 LEU N N 15 121.328 0.030 . 1 . . . 15 L N . 16126 1 158 . 1 1 16 16 CYS H H 1 8.587 0.006 . 1 . . . 16 C H . 16126 1 159 . 1 1 16 16 CYS HA H 1 3.954 0.006 . 1 . . . 16 C HA . 16126 1 160 . 1 1 16 16 CYS HB2 H 1 3.404 0.009 . 2 . . . 16 C HB2 . 16126 1 161 . 1 1 16 16 CYS HB3 H 1 2.436 0.010 . 2 . . . 16 C HB3 . 16126 1 162 . 1 1 16 16 CYS C C 13 174.494 0.007 . 1 . . . 16 C C . 16126 1 163 . 1 1 16 16 CYS CA C 13 64.933 0.060 . 1 . . . 16 C CA . 16126 1 164 . 1 1 16 16 CYS CB C 13 26.960 0.023 . 1 . . . 16 C CB . 16126 1 165 . 1 1 16 16 CYS N N 15 118.908 0.097 . 1 . . . 16 C N . 16126 1 166 . 1 1 17 17 GLU H H 1 8.576 0.004 . 1 . . . 17 E H . 16126 1 167 . 1 1 17 17 GLU HA H 1 3.806 0.009 . 1 . . . 17 E HA . 16126 1 168 . 1 1 17 17 GLU HB2 H 1 2.008 0.009 . 2 . . . 17 E HB2 . 16126 1 169 . 1 1 17 17 GLU HB3 H 1 2.311 0.013 . 2 . . . 17 E HB3 . 16126 1 170 . 1 1 17 17 GLU HG2 H 1 2.647 0.011 . 2 . . . 17 E QG . 16126 1 171 . 1 1 17 17 GLU HG3 H 1 2.647 0.011 . 2 . . . 17 E QG . 16126 1 172 . 1 1 17 17 GLU C C 13 172.225 0.009 . 1 . . . 17 E C . 16126 1 173 . 1 1 17 17 GLU CA C 13 60.306 0.080 . 1 . . . 17 E CA . 16126 1 174 . 1 1 17 17 GLU CB C 13 29.130 0.083 . 1 . . . 17 E CB . 16126 1 175 . 1 1 17 17 GLU CG C 13 37.375 0.124 . 1 . . . 17 E CG . 16126 1 176 . 1 1 17 17 GLU N N 15 118.419 0.045 . 1 . . . 17 E N . 16126 1 177 . 1 1 18 18 GLU H H 1 8.156 0.003 . 1 . . . 18 E H . 16126 1 178 . 1 1 18 18 GLU HA H 1 4.115 0.005 . 1 . . . 18 E HA . 16126 1 179 . 1 1 18 18 GLU HB2 H 1 2.209 0.006 . 2 . . . 18 E QB . 16126 1 180 . 1 1 18 18 GLU HB3 H 1 2.209 0.006 . 2 . . . 18 E QB . 16126 1 181 . 1 1 18 18 GLU HG2 H 1 2.317 0.005 . 2 . . . 18 E QG . 16126 1 182 . 1 1 18 18 GLU HG3 H 1 2.317 0.005 . 2 . . . 18 E QG . 16126 1 183 . 1 1 18 18 GLU C C 13 172.241 0.007 . 1 . . . 18 E C . 16126 1 184 . 1 1 18 18 GLU CA C 13 59.507 0.057 . 1 . . . 18 E CA . 16126 1 185 . 1 1 18 18 GLU CB C 13 29.335 0.056 . 1 . . . 18 E CB . 16126 1 186 . 1 1 18 18 GLU CG C 13 36.185 0.145 . 1 . . . 18 E CG . 16126 1 187 . 1 1 18 18 GLU N N 15 121.603 0.062 . 1 . . . 18 E N . 16126 1 188 . 1 1 19 19 HIS H H 1 8.379 0.009 . 1 . . . 19 H H . 16126 1 189 . 1 1 19 19 HIS HA H 1 4.174 0.010 . 1 . . . 19 H HA . 16126 1 190 . 1 1 19 19 HIS HB2 H 1 3.105 0.007 . 2 . . . 19 H HB2 . 16126 1 191 . 1 1 19 19 HIS HB3 H 1 2.876 0.007 . 2 . . . 19 H HB3 . 16126 1 192 . 1 1 19 19 HIS HD2 H 1 6.864 0.007 . 1 . . . 19 H HD2 . 16126 1 193 . 1 1 19 19 HIS HE1 H 1 7.763 0.006 . 1 . . . 19 H HE1 . 16126 1 194 . 1 1 19 19 HIS C C 13 172.511 0.018 . 1 . . . 19 H C . 16126 1 195 . 1 1 19 19 HIS CA C 13 60.525 0.102 . 1 . . . 19 H CA . 16126 1 196 . 1 1 19 19 HIS CB C 13 31.354 0.122 . 1 . . . 19 H CB . 16126 1 197 . 1 1 19 19 HIS CE1 C 13 138.546 0.000 . 1 . . . 19 H CE1 . 16126 1 198 . 1 1 19 19 HIS N N 15 119.634 0.060 . 1 . . . 19 H N . 16126 1 199 . 1 1 19 19 HIS ND1 N 15 224.731 0.000 . 1 . . . 19 H ND1 . 16126 1 200 . 1 1 19 19 HIS NE2 N 15 179.175 0.102 . 1 . . . 19 H NE2 . 16126 1 201 . 1 1 20 20 ALA H H 1 8.568 0.007 . 1 . . . 20 A H . 16126 1 202 . 1 1 20 20 ALA HA H 1 4.143 0.011 . 1 . . . 20 A HA . 16126 1 203 . 1 1 20 20 ALA HB1 H 1 1.441 0.007 . . . . . 20 A QB . 16126 1 204 . 1 1 20 20 ALA HB2 H 1 1.441 0.007 . . . . . 20 A QB . 16126 1 205 . 1 1 20 20 ALA HB3 H 1 1.441 0.007 . . . . . 20 A QB . 16126 1 206 . 1 1 20 20 ALA C C 13 172.155 0.014 . 1 . . . 20 A C . 16126 1 207 . 1 1 20 20 ALA CA C 13 55.716 0.088 . 1 . . . 20 A CA . 16126 1 208 . 1 1 20 20 ALA CB C 13 17.682 0.091 . 1 . . . 20 A CB . 16126 1 209 . 1 1 20 20 ALA N N 15 122.453 0.043 . 1 . . . 20 A N . 16126 1 210 . 1 1 21 21 LYS H H 1 8.055 0.010 . 1 . . . 21 K H . 16126 1 211 . 1 1 21 21 LYS HA H 1 4.128 0.009 . 1 . . . 21 K HA . 16126 1 212 . 1 1 21 21 LYS HB2 H 1 1.992 0.014 . 2 . . . 21 K QB . 16126 1 213 . 1 1 21 21 LYS HB3 H 1 1.992 0.014 . 2 . . . 21 K QB . 16126 1 214 . 1 1 21 21 LYS HD2 H 1 1.732 0.011 . 2 . . . 21 K QD . 16126 1 215 . 1 1 21 21 LYS HD3 H 1 1.732 0.011 . 2 . . . 21 K QD . 16126 1 216 . 1 1 21 21 LYS HE2 H 1 2.974 0.011 . 2 . . . 21 K QE . 16126 1 217 . 1 1 21 21 LYS HE3 H 1 2.974 0.011 . 2 . . . 21 K QE . 16126 1 218 . 1 1 21 21 LYS HG2 H 1 1.464 0.005 . 2 . . . 21 K HG2 . 16126 1 219 . 1 1 21 21 LYS HG3 H 1 1.593 0.007 . 2 . . . 21 K HG3 . 16126 1 220 . 1 1 21 21 LYS C C 13 170.753 0.003 . 1 . . . 21 K C . 16126 1 221 . 1 1 21 21 LYS CA C 13 59.469 0.052 . 1 . . . 21 K CA . 16126 1 222 . 1 1 21 21 LYS CB C 13 32.369 0.119 . 1 . . . 21 K CB . 16126 1 223 . 1 1 21 21 LYS CD C 13 29.299 0.070 . 1 . . . 21 K CD . 16126 1 224 . 1 1 21 21 LYS CE C 13 42.046 0.049 . 1 . . . 21 K CE . 16126 1 225 . 1 1 21 21 LYS CG C 13 25.088 0.020 . 1 . . . 21 K CG . 16126 1 226 . 1 1 21 21 LYS N N 15 118.604 0.026 . 1 . . . 21 K N . 16126 1 227 . 1 1 22 22 LYS H H 1 8.092 0.009 . 1 . . . 22 K H . 16126 1 228 . 1 1 22 22 LYS HA H 1 4.100 0.012 . 1 . . . 22 K HA . 16126 1 229 . 1 1 22 22 LYS HB2 H 1 1.904 0.010 . 2 . . . 22 K QB . 16126 1 230 . 1 1 22 22 LYS HB3 H 1 1.904 0.010 . 2 . . . 22 K QB . 16126 1 231 . 1 1 22 22 LYS HD2 H 1 1.630 0.004 . 2 . . . 22 K QD . 16126 1 232 . 1 1 22 22 LYS HD3 H 1 1.630 0.004 . 2 . . . 22 K QD . 16126 1 233 . 1 1 22 22 LYS HE2 H 1 2.922 0.011 . 2 . . . 22 K QE . 16126 1 234 . 1 1 22 22 LYS HE3 H 1 2.922 0.011 . 2 . . . 22 K QE . 16126 1 235 . 1 1 22 22 LYS HG2 H 1 1.513 0.038 . 2 . . . 22 K HG2 . 16126 1 236 . 1 1 22 22 LYS HG3 H 1 1.483 0.002 . 2 . . . 22 K HG3 . 16126 1 237 . 1 1 22 22 LYS C C 13 174.300 0.028 . 1 . . . 22 K C . 16126 1 238 . 1 1 22 22 LYS CA C 13 58.920 0.065 . 1 . . . 22 K CA . 16126 1 239 . 1 1 22 22 LYS CB C 13 32.406 0.049 . 1 . . . 22 K CB . 16126 1 240 . 1 1 22 22 LYS CD C 13 29.216 0.079 . 1 . . . 22 K CD . 16126 1 241 . 1 1 22 22 LYS CE C 13 41.819 0.000 . 1 . . . 22 K CE . 16126 1 242 . 1 1 22 22 LYS CG C 13 25.099 0.003 . 1 . . . 22 K CG . 16126 1 243 . 1 1 22 22 LYS N N 15 119.468 0.052 . 1 . . . 22 K N . 16126 1 244 . 1 1 23 23 ASN H H 1 7.461 0.007 . 1 . . . 23 N H . 16126 1 245 . 1 1 23 23 ASN HA H 1 4.710 0.014 . 1 . . . 23 N HA . 16126 1 246 . 1 1 23 23 ASN HB2 H 1 2.853 0.006 . 2 . . . 23 N HB2 . 16126 1 247 . 1 1 23 23 ASN HB3 H 1 2.503 0.011 . 2 . . . 23 N HB3 . 16126 1 248 . 1 1 23 23 ASN C C 13 178.526 0.010 . 1 . . . 23 N C . 16126 1 249 . 1 1 23 23 ASN CA C 13 53.514 0.063 . 1 . . . 23 N CA . 16126 1 250 . 1 1 23 23 ASN CB C 13 40.124 0.044 . 1 . . . 23 N CB . 16126 1 251 . 1 1 23 23 ASN N N 15 115.166 0.023 . 1 . . . 23 N N . 16126 1 252 . 1 1 24 24 GLN H H 1 7.879 0.004 . 1 . . . 24 Q H . 16126 1 253 . 1 1 24 24 GLN HA H 1 3.927 0.007 . 1 . . . 24 Q HA . 16126 1 254 . 1 1 24 24 GLN HB2 H 1 2.241 0.006 . 2 . . . 24 Q QB . 16126 1 255 . 1 1 24 24 GLN HB3 H 1 2.241 0.006 . 2 . . . 24 Q QB . 16126 1 256 . 1 1 24 24 GLN HE21 H 1 7.570 0.003 . 2 . . . 24 Q HE21 . 16126 1 257 . 1 1 24 24 GLN HE22 H 1 6.784 0.001 . 2 . . . 24 Q HE22 . 16126 1 258 . 1 1 24 24 GLN HG2 H 1 2.318 0.005 . 2 . . . 24 Q QG . 16126 1 259 . 1 1 24 24 GLN HG3 H 1 2.318 0.005 . 2 . . . 24 Q QG . 16126 1 260 . 1 1 24 24 GLN C C 13 177.284 0.015 . 1 . . . 24 Q C . 16126 1 261 . 1 1 24 24 GLN CA C 13 57.083 0.066 . 1 . . . 24 Q CA . 16126 1 262 . 1 1 24 24 GLN CB C 13 26.400 0.061 . 1 . . . 24 Q CB . 16126 1 263 . 1 1 24 24 GLN CG C 13 34.574 0.027 . 1 . . . 24 Q CG . 16126 1 264 . 1 1 24 24 GLN N N 15 116.046 0.035 . 1 . . . 24 Q N . 16126 1 265 . 1 1 24 24 GLN NE2 N 15 112.379 0.017 . 1 . . . 24 Q NE2 . 16126 1 266 . 1 1 25 25 ALA H H 1 8.491 0.005 . 1 . . . 25 A H . 16126 1 267 . 1 1 25 25 ALA HA H 1 4.600 0.009 . 1 . . . 25 A HA . 16126 1 268 . 1 1 25 25 ALA HB1 H 1 1.325 0.011 . . . . . 25 A QB . 16126 1 269 . 1 1 25 25 ALA HB2 H 1 1.325 0.011 . . . . . 25 A QB . 16126 1 270 . 1 1 25 25 ALA HB3 H 1 1.325 0.011 . . . . . 25 A QB . 16126 1 271 . 1 1 25 25 ALA C C 13 174.729 0.011 . 1 . . . 25 A C . 16126 1 272 . 1 1 25 25 ALA CA C 13 51.416 0.055 . 1 . . . 25 A CA . 16126 1 273 . 1 1 25 25 ALA CB C 13 21.350 0.101 . 1 . . . 25 A CB . 16126 1 274 . 1 1 25 25 ALA N N 15 120.372 0.069 . 1 . . . 25 A N . 16126 1 275 . 1 1 26 26 HIS H H 1 8.476 0.009 . 1 . . . 26 H H . 16126 1 276 . 1 1 26 26 HIS HA H 1 4.736 0.011 . 1 . . . 26 H HA . 16126 1 277 . 1 1 26 26 HIS HB2 H 1 3.128 0.007 . 2 . . . 26 H QB . 16126 1 278 . 1 1 26 26 HIS HB3 H 1 3.128 0.007 . 2 . . . 26 H QB . 16126 1 279 . 1 1 26 26 HIS HD2 H 1 7.005 0.011 . 1 . . . 26 H HD2 . 16126 1 280 . 1 1 26 26 HIS C C 13 176.751 0.015 . 1 . . . 26 H C . 16126 1 281 . 1 1 26 26 HIS CA C 13 56.211 0.110 . 1 . . . 26 H CA . 16126 1 282 . 1 1 26 26 HIS CB C 13 31.838 0.090 . 1 . . . 26 H CB . 16126 1 283 . 1 1 26 26 HIS CD2 C 13 119.606 0.000 . 1 . . . 26 H CD2 . 16126 1 284 . 1 1 26 26 HIS N N 15 117.648 0.059 . 1 . . . 26 H N . 16126 1 285 . 1 1 27 27 LYS H H 1 7.540 0.011 . 1 . . . 27 K H . 16126 1 286 . 1 1 27 27 LYS HA H 1 4.766 0.018 . 1 . . . 27 K HA . 16126 1 287 . 1 1 27 27 LYS HB2 H 1 1.705 0.011 . 2 . . . 27 K QB . 16126 1 288 . 1 1 27 27 LYS HB3 H 1 1.705 0.011 . 2 . . . 27 K QB . 16126 1 289 . 1 1 27 27 LYS HD2 H 1 1.708 0.012 . 2 . . . 27 K QD . 16126 1 290 . 1 1 27 27 LYS HD3 H 1 1.708 0.012 . 2 . . . 27 K QD . 16126 1 291 . 1 1 27 27 LYS HE2 H 1 2.966 0.009 . 2 . . . 27 K HE2 . 16126 1 292 . 1 1 27 27 LYS HE3 H 1 3.015 0.016 . 2 . . . 27 K HE3 . 16126 1 293 . 1 1 27 27 LYS HG2 H 1 1.372 0.012 . 2 . . . 27 K HG2 . 16126 1 294 . 1 1 27 27 LYS HG3 H 1 1.209 0.007 . 2 . . . 27 K HG3 . 16126 1 295 . 1 1 27 27 LYS C C 13 176.918 0.011 . 1 . . . 27 K C . 16126 1 296 . 1 1 27 27 LYS CA C 13 55.877 0.074 . 1 . . . 27 K CA . 16126 1 297 . 1 1 27 27 LYS CB C 13 36.796 0.040 . 1 . . . 27 K CB . 16126 1 298 . 1 1 27 27 LYS CD C 13 29.376 0.099 . 1 . . . 27 K CD . 16126 1 299 . 1 1 27 27 LYS CE C 13 42.122 0.022 . 1 . . . 27 K CE . 16126 1 300 . 1 1 27 27 LYS CG C 13 24.947 0.033 . 1 . . . 27 K CG . 16126 1 301 . 1 1 27 27 LYS N N 15 116.451 0.069 . 1 . . . 27 K N . 16126 1 302 . 1 1 28 28 ILE H H 1 8.320 0.008 . 1 . . . 28 I H . 16126 1 303 . 1 1 28 28 ILE HA H 1 4.319 0.008 . 1 . . . 28 I HA . 16126 1 304 . 1 1 28 28 ILE HB H 1 1.824 0.011 . 1 . . . 28 I HB . 16126 1 305 . 1 1 28 28 ILE HG12 H 1 1.004 0.004 . 2 . . . 28 I HG12 . 16126 1 306 . 1 1 28 28 ILE HG13 H 1 1.398 0.009 . 2 . . . 28 I HG13 . 16126 1 307 . 1 1 28 28 ILE HG21 H 1 0.849 0.007 . . . . . 28 I QG2 . 16126 1 308 . 1 1 28 28 ILE HG22 H 1 0.849 0.007 . . . . . 28 I QG2 . 16126 1 309 . 1 1 28 28 ILE HG23 H 1 0.849 0.007 . . . . . 28 I QG2 . 16126 1 310 . 1 1 28 28 ILE C C 13 176.921 0.022 . 1 . . . 28 I C . 16126 1 311 . 1 1 28 28 ILE CA C 13 60.552 0.079 . 1 . . . 28 I CA . 16126 1 312 . 1 1 28 28 ILE CB C 13 38.843 0.095 . 1 . . . 28 I CB . 16126 1 313 . 1 1 28 28 ILE N N 15 123.140 0.104 . 1 . . . 28 I N . 16126 1 314 . 1 1 29 29 GLU H H 1 9.001 0.009 . 1 . . . 29 E H . 16126 1 315 . 1 1 29 29 GLU HA H 1 4.446 0.007 . 1 . . . 29 E HA . 16126 1 316 . 1 1 29 29 GLU HB2 H 1 1.806 0.010 . 2 . . . 29 E HB2 . 16126 1 317 . 1 1 29 29 GLU HB3 H 1 1.964 0.009 . 2 . . . 29 E HB3 . 16126 1 318 . 1 1 29 29 GLU HG2 H 1 2.138 0.006 . 2 . . . 29 E QG . 16126 1 319 . 1 1 29 29 GLU HG3 H 1 2.138 0.006 . 2 . . . 29 E QG . 16126 1 320 . 1 1 29 29 GLU C C 13 174.406 0.020 . 1 . . . 29 E C . 16126 1 321 . 1 1 29 29 GLU CA C 13 57.363 0.064 . 1 . . . 29 E CA . 16126 1 322 . 1 1 29 29 GLU CB C 13 31.761 0.043 . 1 . . . 29 E CB . 16126 1 323 . 1 1 29 29 GLU CG C 13 32.789 0.000 . 1 . . . 29 E CG . 16126 1 324 . 1 1 29 29 GLU N N 15 125.872 0.066 . 1 . . . 29 E N . 16126 1 325 . 1 1 30 30 ARG H H 1 7.654 0.022 . 1 . . . 30 R H . 16126 1 326 . 1 1 30 30 ARG HA H 1 5.282 0.010 . 1 . . . 30 R HA . 16126 1 327 . 1 1 30 30 ARG HB2 H 1 1.719 0.010 . 2 . . . 30 R HB2 . 16126 1 328 . 1 1 30 30 ARG HB3 H 1 1.524 0.009 . 2 . . . 30 R HB3 . 16126 1 329 . 1 1 30 30 ARG HD2 H 1 2.989 0.007 . 2 . . . 30 R HD2 . 16126 1 330 . 1 1 30 30 ARG HD3 H 1 3.177 0.007 . 2 . . . 30 R HD3 . 16126 1 331 . 1 1 30 30 ARG HE H 1 7.582 0.003 . 1 . . . 30 R HE . 16126 1 332 . 1 1 30 30 ARG HG2 H 1 1.454 0.009 . 2 . . . 30 R HG2 . 16126 1 333 . 1 1 30 30 ARG HG3 H 1 1.230 0.010 . 2 . . . 30 R HG3 . 16126 1 334 . 1 1 30 30 ARG C C 13 178.750 0.019 . 1 . . . 30 R C . 16126 1 335 . 1 1 30 30 ARG CA C 13 55.558 0.053 . 1 . . . 30 R CA . 16126 1 336 . 1 1 30 30 ARG CB C 13 34.774 0.067 . 1 . . . 30 R CB . 16126 1 337 . 1 1 30 30 ARG CD C 13 43.101 0.085 . 1 . . . 30 R CD . 16126 1 338 . 1 1 30 30 ARG N N 15 119.436 0.038 . 1 . . . 30 R N . 16126 1 339 . 1 1 30 30 ARG NE N 15 83.692 0.000 . 1 . . . 30 R NE . 16126 1 340 . 1 1 31 31 VAL H H 1 9.234 0.016 . 1 . . . 31 V H . 16126 1 341 . 1 1 31 31 VAL HA H 1 4.397 0.007 . 1 . . . 31 V HA . 16126 1 342 . 1 1 31 31 VAL HB H 1 1.833 0.010 . 1 . . . 31 V HB . 16126 1 343 . 1 1 31 31 VAL HG11 H 1 0.924 0.008 . . . . . 31 V QG1 . 16126 1 344 . 1 1 31 31 VAL HG12 H 1 0.924 0.008 . . . . . 31 V QG1 . 16126 1 345 . 1 1 31 31 VAL HG13 H 1 0.924 0.008 . . . . . 31 V QG1 . 16126 1 346 . 1 1 31 31 VAL HG21 H 1 0.765 0.008 . . . . . 31 V QG2 . 16126 1 347 . 1 1 31 31 VAL HG22 H 1 0.765 0.008 . . . . . 31 V QG2 . 16126 1 348 . 1 1 31 31 VAL HG23 H 1 0.765 0.008 . . . . . 31 V QG2 . 16126 1 349 . 1 1 31 31 VAL C C 13 178.662 0.010 . 1 . . . 31 V C . 16126 1 350 . 1 1 31 31 VAL CA C 13 60.882 0.061 . 1 . . . 31 V CA . 16126 1 351 . 1 1 31 31 VAL CB C 13 34.494 0.118 . 1 . . . 31 V CB . 16126 1 352 . 1 1 31 31 VAL CG1 C 13 21.707 0.013 . 2 . . . 31 V CG1 . 16126 1 353 . 1 1 31 31 VAL CG2 C 13 22.294 0.008 . 2 . . . 31 V CG2 . 16126 1 354 . 1 1 31 31 VAL N N 15 127.428 0.043 . 1 . . . 31 V N . 16126 1 355 . 1 1 32 32 VAL H H 1 8.626 0.004 . 1 . . . 32 V H . 16126 1 356 . 1 1 32 32 VAL HA H 1 5.039 0.013 . 1 . . . 32 V HA . 16126 1 357 . 1 1 32 32 VAL HB H 1 2.044 0.006 . 1 . . . 32 V HB . 16126 1 358 . 1 1 32 32 VAL HG11 H 1 0.777 0.004 . . . . . 32 V QG1 . 16126 1 359 . 1 1 32 32 VAL HG12 H 1 0.777 0.004 . . . . . 32 V QG1 . 16126 1 360 . 1 1 32 32 VAL HG13 H 1 0.777 0.004 . . . . . 32 V QG1 . 16126 1 361 . 1 1 32 32 VAL HG21 H 1 0.772 0.006 . . . . . 32 V QG2 . 16126 1 362 . 1 1 32 32 VAL HG22 H 1 0.772 0.006 . . . . . 32 V QG2 . 16126 1 363 . 1 1 32 32 VAL HG23 H 1 0.772 0.006 . . . . . 32 V QG2 . 16126 1 364 . 1 1 32 32 VAL C C 13 175.519 0.017 . 1 . . . 32 V C . 16126 1 365 . 1 1 32 32 VAL CA C 13 60.917 0.086 . 1 . . . 32 V CA . 16126 1 366 . 1 1 32 32 VAL CB C 13 31.892 0.073 . 1 . . . 32 V CB . 16126 1 367 . 1 1 32 32 VAL CG1 C 13 21.390 0.081 . 2 . . . 32 V CG1 . 16126 1 368 . 1 1 32 32 VAL N N 15 126.581 0.050 . 1 . . . 32 V N . 16126 1 369 . 1 1 33 33 VAL H H 1 8.802 0.008 . 1 . . . 33 V H . 16126 1 370 . 1 1 33 33 VAL HA H 1 4.917 0.013 . 1 . . . 33 V HA . 16126 1 371 . 1 1 33 33 VAL HB H 1 1.871 0.009 . 1 . . . 33 V HB . 16126 1 372 . 1 1 33 33 VAL HG11 H 1 0.787 0.006 . . . . . 33 V QG1 . 16126 1 373 . 1 1 33 33 VAL HG12 H 1 0.787 0.006 . . . . . 33 V QG1 . 16126 1 374 . 1 1 33 33 VAL HG13 H 1 0.787 0.006 . . . . . 33 V QG1 . 16126 1 375 . 1 1 33 33 VAL HG21 H 1 0.785 0.005 . . . . . 33 V QG2 . 16126 1 376 . 1 1 33 33 VAL HG22 H 1 0.785 0.005 . . . . . 33 V QG2 . 16126 1 377 . 1 1 33 33 VAL HG23 H 1 0.785 0.005 . . . . . 33 V QG2 . 16126 1 378 . 1 1 33 33 VAL C C 13 178.038 0.009 . 1 . . . 33 V C . 16126 1 379 . 1 1 33 33 VAL CA C 13 58.975 0.044 . 1 . . . 33 V CA . 16126 1 380 . 1 1 33 33 VAL CB C 13 35.109 0.122 . 1 . . . 33 V CB . 16126 1 381 . 1 1 33 33 VAL CG1 C 13 22.325 0.024 . 2 . . . 33 V CG1 . 16126 1 382 . 1 1 33 33 VAL CG2 C 13 22.229 0.074 . 2 . . . 33 V CG2 . 16126 1 383 . 1 1 33 33 VAL N N 15 122.994 0.043 . 1 . . . 33 V N . 16126 1 384 . 1 1 34 34 GLY H H 1 9.535 0.007 . 1 . . . 34 G H . 16126 1 385 . 1 1 34 34 GLY HA2 H 1 5.187 0.010 . 2 . . . 34 G HA2 . 16126 1 386 . 1 1 34 34 GLY HA3 H 1 3.404 0.007 . 2 . . . 34 G HA3 . 16126 1 387 . 1 1 34 34 GLY C C 13 178.060 0.007 . 1 . . . 34 G C . 16126 1 388 . 1 1 34 34 GLY CA C 13 44.108 0.060 . 1 . . . 34 G CA . 16126 1 389 . 1 1 34 34 GLY N N 15 112.269 0.038 . 1 . . . 34 G N . 16126 1 390 . 1 1 35 35 ILE H H 1 8.761 0.006 . 1 . . . 35 I H . 16126 1 391 . 1 1 35 35 ILE HA H 1 4.340 0.009 . 1 . . . 35 I HA . 16126 1 392 . 1 1 35 35 ILE HB H 1 1.472 0.009 . 1 . . . 35 I HB . 16126 1 393 . 1 1 35 35 ILE HD11 H 1 0.180 0.010 . . . . . 35 I QD1 . 16126 1 394 . 1 1 35 35 ILE HD12 H 1 0.180 0.010 . . . . . 35 I QD1 . 16126 1 395 . 1 1 35 35 ILE HD13 H 1 0.180 0.010 . . . . . 35 I QD1 . 16126 1 396 . 1 1 35 35 ILE HG12 H 1 1.234 0.006 . 2 . . . 35 I HG12 . 16126 1 397 . 1 1 35 35 ILE HG13 H 1 0.636 0.011 . 2 . . . 35 I HG13 . 16126 1 398 . 1 1 35 35 ILE HG21 H 1 0.720 0.007 . . . . . 35 I QG2 . 16126 1 399 . 1 1 35 35 ILE HG22 H 1 0.720 0.007 . . . . . 35 I QG2 . 16126 1 400 . 1 1 35 35 ILE HG23 H 1 0.720 0.007 . . . . . 35 I QG2 . 16126 1 401 . 1 1 35 35 ILE C C 13 174.823 0.007 . 1 . . . 35 I C . 16126 1 402 . 1 1 35 35 ILE CA C 13 60.287 0.151 . 1 . . . 35 I CA . 16126 1 403 . 1 1 35 35 ILE CB C 13 39.357 0.065 . 1 . . . 35 I CB . 16126 1 404 . 1 1 35 35 ILE CD1 C 13 12.325 0.045 . 1 . . . 35 I CD1 . 16126 1 405 . 1 1 35 35 ILE CG1 C 13 28.047 0.045 . 1 . . . 35 I CG1 . 16126 1 406 . 1 1 35 35 ILE CG2 C 13 17.055 0.035 . 1 . . . 35 I CG2 . 16126 1 407 . 1 1 35 35 ILE N N 15 123.848 0.063 . 1 . . . 35 I N . 16126 1 408 . 1 1 36 36 GLY H H 1 8.439 0.013 . 1 . . . 36 G H . 16126 1 409 . 1 1 36 36 GLY HA2 H 1 3.321 0.006 . 2 . . . 36 G HA2 . 16126 1 410 . 1 1 36 36 GLY HA3 H 1 4.444 0.011 . 2 . . . 36 G HA3 . 16126 1 411 . 1 1 36 36 GLY C C 13 175.743 0.006 . 1 . . . 36 G C . 16126 1 412 . 1 1 36 36 GLY CA C 13 46.389 0.026 . 1 . . . 36 G CA . 16126 1 413 . 1 1 36 36 GLY N N 15 117.219 0.027 . 1 . . . 36 G N . 16126 1 414 . 1 1 37 37 GLU H H 1 8.756 0.004 . 1 . . . 37 E H . 16126 1 415 . 1 1 37 37 GLU HA H 1 4.277 0.009 . 1 . . . 37 E HA . 16126 1 416 . 1 1 37 37 GLU HB2 H 1 2.023 0.005 . 2 . . . 37 E HB2 . 16126 1 417 . 1 1 37 37 GLU HB3 H 1 2.185 0.006 . 2 . . . 37 E HB3 . 16126 1 418 . 1 1 37 37 GLU HG2 H 1 2.231 0.020 . 2 . . . 37 E HG2 . 16126 1 419 . 1 1 37 37 GLU HG3 H 1 2.410 0.005 . 2 . . . 37 E HG3 . 16126 1 420 . 1 1 37 37 GLU C C 13 174.413 0.022 . 1 . . . 37 E C . 16126 1 421 . 1 1 37 37 GLU CA C 13 58.568 0.097 . 1 . . . 37 E CA . 16126 1 422 . 1 1 37 37 GLU CB C 13 29.809 0.098 . 1 . . . 37 E CB . 16126 1 423 . 1 1 37 37 GLU CG C 13 36.285 0.041 . 1 . . . 37 E CG . 16126 1 424 . 1 1 37 37 GLU N N 15 124.260 0.031 . 1 . . . 37 E N . 16126 1 425 . 1 1 38 38 ARG H H 1 8.483 0.008 . 1 . . . 38 R H . 16126 1 426 . 1 1 38 38 ARG HA H 1 4.594 0.009 . 1 . . . 38 R HA . 16126 1 427 . 1 1 38 38 ARG HB2 H 1 1.603 0.006 . 2 . . . 38 R HB2 . 16126 1 428 . 1 1 38 38 ARG HB3 H 1 2.111 0.008 . 2 . . . 38 R HB3 . 16126 1 429 . 1 1 38 38 ARG HD2 H 1 3.136 0.006 . 2 . . . 38 R QD . 16126 1 430 . 1 1 38 38 ARG HD3 H 1 3.136 0.006 . 2 . . . 38 R QD . 16126 1 431 . 1 1 38 38 ARG HE H 1 7.645 0.000 . 1 . . . 38 R HE . 16126 1 432 . 1 1 38 38 ARG HG2 H 1 1.587 0.007 . 2 . . . 38 R QG . 16126 1 433 . 1 1 38 38 ARG HG3 H 1 1.587 0.007 . 2 . . . 38 R QG . 16126 1 434 . 1 1 38 38 ARG C C 13 175.250 0.009 . 1 . . . 38 R C . 16126 1 435 . 1 1 38 38 ARG CA C 13 54.916 0.102 . 1 . . . 38 R CA . 16126 1 436 . 1 1 38 38 ARG CB C 13 29.706 0.061 . 1 . . . 38 R CB . 16126 1 437 . 1 1 38 38 ARG CD C 13 43.145 0.040 . 1 . . . 38 R CD . 16126 1 438 . 1 1 38 38 ARG CG C 13 27.782 0.102 . 1 . . . 38 R CG . 16126 1 439 . 1 1 38 38 ARG N N 15 117.248 0.076 . 1 . . . 38 R N . 16126 1 440 . 1 1 38 38 ARG NE N 15 83.734 0.000 . 1 . . . 38 R NE . 16126 1 441 . 1 1 39 39 SER H H 1 7.630 0.006 . 1 . . . 39 S H . 16126 1 442 . 1 1 39 39 SER HA H 1 4.139 0.006 . 1 . . . 39 S HA . 16126 1 443 . 1 1 39 39 SER HB2 H 1 3.808 0.006 . 2 . . . 39 S HB2 . 16126 1 444 . 1 1 39 39 SER HB3 H 1 3.657 0.003 . 2 . . . 39 S HB3 . 16126 1 445 . 1 1 39 39 SER C C 13 176.694 0.010 . 1 . . . 39 S C . 16126 1 446 . 1 1 39 39 SER CA C 13 59.524 0.084 . 1 . . . 39 S CA . 16126 1 447 . 1 1 39 39 SER CB C 13 64.248 0.211 . 1 . . . 39 S CB . 16126 1 448 . 1 1 39 39 SER N N 15 115.086 0.065 . 1 . . . 39 S N . 16126 1 449 . 1 1 40 40 ALA H H 1 8.667 0.005 . 1 . . . 40 A H . 16126 1 450 . 1 1 40 40 ALA HA H 1 4.267 0.005 . 1 . . . 40 A HA . 16126 1 451 . 1 1 40 40 ALA HB1 H 1 1.435 0.004 . . . . . 40 A QB . 16126 1 452 . 1 1 40 40 ALA HB2 H 1 1.435 0.004 . . . . . 40 A QB . 16126 1 453 . 1 1 40 40 ALA HB3 H 1 1.435 0.004 . . . . . 40 A QB . 16126 1 454 . 1 1 40 40 ALA C C 13 174.406 0.005 . 1 . . . 40 A C . 16126 1 455 . 1 1 40 40 ALA CA C 13 52.641 0.047 . 1 . . . 40 A CA . 16126 1 456 . 1 1 40 40 ALA CB C 13 17.976 0.084 . 1 . . . 40 A CB . 16126 1 457 . 1 1 40 40 ALA N N 15 126.133 0.046 . 1 . . . 40 A N . 16126 1 458 . 1 1 41 41 MET H H 1 7.793 0.006 . 1 . . . 41 M H . 16126 1 459 . 1 1 41 41 MET HA H 1 4.389 0.010 . 1 . . . 41 M HA . 16126 1 460 . 1 1 41 41 MET HB2 H 1 1.987 0.008 . 2 . . . 41 M HB2 . 16126 1 461 . 1 1 41 41 MET HB3 H 1 1.760 0.008 . 2 . . . 41 M HB3 . 16126 1 462 . 1 1 41 41 MET HE1 H 1 1.853 0.012 . . . . . 41 M QE . 16126 1 463 . 1 1 41 41 MET HE2 H 1 1.853 0.012 . . . . . 41 M QE . 16126 1 464 . 1 1 41 41 MET HE3 H 1 1.853 0.012 . . . . . 41 M QE . 16126 1 465 . 1 1 41 41 MET HG2 H 1 2.336 0.006 . 2 . . . 41 M HG2 . 16126 1 466 . 1 1 41 41 MET HG3 H 1 2.462 0.011 . 2 . . . 41 M HG3 . 16126 1 467 . 1 1 41 41 MET C C 13 176.689 0.014 . 1 . . . 41 M C . 16126 1 468 . 1 1 41 41 MET CA C 13 55.965 0.069 . 1 . . . 41 M CA . 16126 1 469 . 1 1 41 41 MET CB C 13 34.761 0.079 . 1 . . . 41 M CB . 16126 1 470 . 1 1 41 41 MET CE C 13 17.361 0.010 . 1 . . . 41 M CE . 16126 1 471 . 1 1 41 41 MET CG C 13 31.985 0.128 . 1 . . . 41 M CG . 16126 1 472 . 1 1 41 41 MET N N 15 117.758 0.060 . 1 . . . 41 M N . 16126 1 473 . 1 1 42 42 ASP H H 1 9.667 0.011 . 1 . . . 42 D H . 16126 1 474 . 1 1 42 42 ASP HA H 1 4.706 0.010 . 1 . . . 42 D HA . 16126 1 475 . 1 1 42 42 ASP HB2 H 1 2.925 0.005 . 2 . . . 42 D HB2 . 16126 1 476 . 1 1 42 42 ASP HB3 H 1 2.611 0.004 . 2 . . . 42 D HB3 . 16126 1 477 . 1 1 42 42 ASP C C 13 174.559 0.010 . 1 . . . 42 D C . 16126 1 478 . 1 1 42 42 ASP CA C 13 53.363 0.050 . 1 . . . 42 D CA . 16126 1 479 . 1 1 42 42 ASP CB C 13 41.740 0.054 . 1 . . . 42 D CB . 16126 1 480 . 1 1 42 42 ASP N N 15 125.565 0.071 . 1 . . . 42 D N . 16126 1 481 . 1 1 43 43 LYS H H 1 8.928 0.005 . 1 . . . 43 K H . 16126 1 482 . 1 1 43 43 LYS HA H 1 3.752 0.008 . 1 . . . 43 K HA . 16126 1 483 . 1 1 43 43 LYS HB2 H 1 1.892 0.005 . 2 . . . 43 K HB2 . 16126 1 484 . 1 1 43 43 LYS HB3 H 1 1.824 0.006 . 2 . . . 43 K HB3 . 16126 1 485 . 1 1 43 43 LYS HD2 H 1 1.728 0.005 . 2 . . . 43 K HD2 . 16126 1 486 . 1 1 43 43 LYS HD3 H 1 1.657 0.008 . 2 . . . 43 K HD3 . 16126 1 487 . 1 1 43 43 LYS HE2 H 1 2.877 0.012 . 2 . . . 43 K QE . 16126 1 488 . 1 1 43 43 LYS HE3 H 1 2.877 0.012 . 2 . . . 43 K QE . 16126 1 489 . 1 1 43 43 LYS HG2 H 1 1.574 0.009 . 2 . . . 43 K HG2 . 16126 1 490 . 1 1 43 43 LYS HG3 H 1 1.265 0.007 . 2 . . . 43 K HG3 . 16126 1 491 . 1 1 43 43 LYS C C 13 173.737 0.011 . 1 . . . 43 K C . 16126 1 492 . 1 1 43 43 LYS CA C 13 60.966 0.043 . 1 . . . 43 K CA . 16126 1 493 . 1 1 43 43 LYS CB C 13 32.585 0.022 . 1 . . . 43 K CB . 16126 1 494 . 1 1 43 43 LYS CD C 13 29.617 0.082 . 1 . . . 43 K CD . 16126 1 495 . 1 1 43 43 LYS CE C 13 41.348 0.044 . 1 . . . 43 K CE . 16126 1 496 . 1 1 43 43 LYS CG C 13 26.177 0.083 . 1 . . . 43 K CG . 16126 1 497 . 1 1 43 43 LYS N N 15 127.256 0.039 . 1 . . . 43 K N . 16126 1 498 . 1 1 44 44 SER H H 1 8.327 0.004 . 1 . . . 44 S H . 16126 1 499 . 1 1 44 44 SER HA H 1 4.009 0.008 . 1 . . . 44 S HA . 16126 1 500 . 1 1 44 44 SER HB2 H 1 4.000 0.008 . 2 . . . 44 S QB . 16126 1 501 . 1 1 44 44 SER HB3 H 1 4.000 0.008 . 2 . . . 44 S QB . 16126 1 502 . 1 1 44 44 SER C C 13 174.032 0.042 . 1 . . . 44 S C . 16126 1 503 . 1 1 44 44 SER CA C 13 62.461 0.139 . 1 . . . 44 S CA . 16126 1 504 . 1 1 44 44 SER CB C 13 62.281 0.085 . 1 . . . 44 S CB . 16126 1 505 . 1 1 44 44 SER N N 15 114.797 0.038 . 1 . . . 44 S N . 16126 1 506 . 1 1 45 45 LEU H H 1 7.878 0.007 . 1 . . . 45 L H . 16126 1 507 . 1 1 45 45 LEU HA H 1 4.254 0.006 . 1 . . . 45 L HA . 16126 1 508 . 1 1 45 45 LEU HB2 H 1 1.770 0.008 . 2 . . . 45 L HB2 . 16126 1 509 . 1 1 45 45 LEU HB3 H 1 1.579 0.009 . 2 . . . 45 L HB3 . 16126 1 510 . 1 1 45 45 LEU HD11 H 1 0.992 0.010 . . . . . 45 L QD1 . 16126 1 511 . 1 1 45 45 LEU HD12 H 1 0.992 0.010 . . . . . 45 L QD1 . 16126 1 512 . 1 1 45 45 LEU HD13 H 1 0.992 0.010 . . . . . 45 L QD1 . 16126 1 513 . 1 1 45 45 LEU HD21 H 1 0.925 0.010 . . . . . 45 L QD2 . 16126 1 514 . 1 1 45 45 LEU HD22 H 1 0.925 0.010 . . . . . 45 L QD2 . 16126 1 515 . 1 1 45 45 LEU HD23 H 1 0.925 0.010 . . . . . 45 L QD2 . 16126 1 516 . 1 1 45 45 LEU HG H 1 1.591 0.004 . 1 . . . 45 L HG . 16126 1 517 . 1 1 45 45 LEU C C 13 172.915 0.002 . 1 . . . 45 L C . 16126 1 518 . 1 1 45 45 LEU CA C 13 57.128 0.083 . 1 . . . 45 L CA . 16126 1 519 . 1 1 45 45 LEU CB C 13 41.738 0.031 . 1 . . . 45 L CB . 16126 1 520 . 1 1 45 45 LEU CD1 C 13 24.774 0.030 . 2 . . . 45 L CD1 . 16126 1 521 . 1 1 45 45 LEU CD2 C 13 23.925 0.117 . 2 . . . 45 L CD2 . 16126 1 522 . 1 1 45 45 LEU CG C 13 28.429 0.000 . 1 . . . 45 L CG . 16126 1 523 . 1 1 45 45 LEU N N 15 124.570 0.061 . 1 . . . 45 L N . 16126 1 524 . 1 1 46 46 PHE H H 1 8.343 0.008 . 1 . . . 46 F H . 16126 1 525 . 1 1 46 46 PHE HA H 1 3.882 0.007 . 1 . . . 46 F HA . 16126 1 526 . 1 1 46 46 PHE HB2 H 1 3.354 0.011 . 2 . . . 46 F HB2 . 16126 1 527 . 1 1 46 46 PHE HB3 H 1 2.985 0.010 . 2 . . . 46 F HB3 . 16126 1 528 . 1 1 46 46 PHE HD1 H 1 7.019 0.005 . 3 . . . 46 F QD . 16126 1 529 . 1 1 46 46 PHE HD2 H 1 7.019 0.005 . 3 . . . 46 F QD . 16126 1 530 . 1 1 46 46 PHE HE1 H 1 7.008 0.003 . 3 . . . 46 F QE . 16126 1 531 . 1 1 46 46 PHE HE2 H 1 7.008 0.003 . 3 . . . 46 F QE . 16126 1 532 . 1 1 46 46 PHE C C 13 175.104 0.011 . 1 . . . 46 F C . 16126 1 533 . 1 1 46 46 PHE CA C 13 61.820 0.062 . 1 . . . 46 F CA . 16126 1 534 . 1 1 46 46 PHE CB C 13 40.047 0.055 . 1 . . . 46 F CB . 16126 1 535 . 1 1 46 46 PHE CD1 C 13 128.675 0.035 . 3 . . . 46 F CD1 . 16126 1 536 . 1 1 46 46 PHE CE1 C 13 130.672 0.093 . 3 . . . 46 F CE1 . 16126 1 537 . 1 1 46 46 PHE N N 15 121.059 0.083 . 1 . . . 46 F N . 16126 1 538 . 1 1 47 47 VAL H H 1 8.370 0.006 . 1 . . . 47 V H . 16126 1 539 . 1 1 47 47 VAL HA H 1 3.466 0.005 . 1 . . . 47 V HA . 16126 1 540 . 1 1 47 47 VAL HB H 1 2.170 0.007 . 1 . . . 47 V HB . 16126 1 541 . 1 1 47 47 VAL HG11 H 1 1.179 0.005 . . . . . 47 V QG1 . 16126 1 542 . 1 1 47 47 VAL HG12 H 1 1.179 0.005 . . . . . 47 V QG1 . 16126 1 543 . 1 1 47 47 VAL HG13 H 1 1.179 0.005 . . . . . 47 V QG1 . 16126 1 544 . 1 1 47 47 VAL HG21 H 1 1.019 0.005 . . . . . 47 V QG2 . 16126 1 545 . 1 1 47 47 VAL HG22 H 1 1.019 0.005 . . . . . 47 V QG2 . 16126 1 546 . 1 1 47 47 VAL HG23 H 1 1.019 0.005 . . . . . 47 V QG2 . 16126 1 547 . 1 1 47 47 VAL C C 13 173.353 0.002 . 1 . . . 47 V C . 16126 1 548 . 1 1 47 47 VAL CA C 13 67.220 0.035 . 1 . . . 47 V CA . 16126 1 549 . 1 1 47 47 VAL CB C 13 31.927 0.113 . 1 . . . 47 V CB . 16126 1 550 . 1 1 47 47 VAL CG1 C 13 23.436 0.042 . 2 . . . 47 V CG1 . 16126 1 551 . 1 1 47 47 VAL CG2 C 13 21.313 0.037 . 2 . . . 47 V CG2 . 16126 1 552 . 1 1 47 47 VAL N N 15 118.023 0.018 . 1 . . . 47 V N . 16126 1 553 . 1 1 48 48 SER H H 1 7.967 0.009 . 1 . . . 48 S H . 16126 1 554 . 1 1 48 48 SER HA H 1 4.268 0.007 . 1 . . . 48 S HA . 16126 1 555 . 1 1 48 48 SER HB2 H 1 3.994 0.009 . 2 . . . 48 S QB . 16126 1 556 . 1 1 48 48 SER HB3 H 1 3.994 0.009 . 2 . . . 48 S QB . 16126 1 557 . 1 1 48 48 SER C C 13 174.187 0.020 . 1 . . . 48 S C . 16126 1 558 . 1 1 48 48 SER CA C 13 61.789 0.086 . 1 . . . 48 S CA . 16126 1 559 . 1 1 48 48 SER CB C 13 62.761 0.054 . 1 . . . 48 S CB . 16126 1 560 . 1 1 48 48 SER N N 15 114.372 0.038 . 1 . . . 48 S N . 16126 1 561 . 1 1 49 49 ALA H H 1 8.489 0.005 . 1 . . . 49 A H . 16126 1 562 . 1 1 49 49 ALA HA H 1 3.931 0.006 . 1 . . . 49 A HA . 16126 1 563 . 1 1 49 49 ALA HB1 H 1 1.154 0.010 . . . . . 49 A QB . 16126 1 564 . 1 1 49 49 ALA HB2 H 1 1.154 0.010 . . . . . 49 A QB . 16126 1 565 . 1 1 49 49 ALA HB3 H 1 1.154 0.010 . . . . . 49 A QB . 16126 1 566 . 1 1 49 49 ALA C C 13 172.626 0.008 . 1 . . . 49 A C . 16126 1 567 . 1 1 49 49 ALA CA C 13 55.067 0.079 . 1 . . . 49 A CA . 16126 1 568 . 1 1 49 49 ALA CB C 13 17.587 0.023 . 1 . . . 49 A CB . 16126 1 569 . 1 1 49 49 ALA N N 15 124.199 0.051 . 1 . . . 49 A N . 16126 1 570 . 1 1 50 50 PHE H H 1 8.510 0.006 . 1 . . . 50 F H . 16126 1 571 . 1 1 50 50 PHE HA H 1 3.763 0.009 . 1 . . . 50 F HA . 16126 1 572 . 1 1 50 50 PHE HB2 H 1 3.205 0.010 . 2 . . . 50 F HB2 . 16126 1 573 . 1 1 50 50 PHE HB3 H 1 2.658 0.008 . 2 . . . 50 F HB3 . 16126 1 574 . 1 1 50 50 PHE HD1 H 1 7.174 0.049 . 3 . . . 50 F QD . 16126 1 575 . 1 1 50 50 PHE HD2 H 1 7.174 0.049 . 3 . . . 50 F QD . 16126 1 576 . 1 1 50 50 PHE HE1 H 1 7.005 0.006 . 3 . . . 50 F QE . 16126 1 577 . 1 1 50 50 PHE HE2 H 1 7.005 0.006 . 3 . . . 50 F QE . 16126 1 578 . 1 1 50 50 PHE C C 13 174.923 0.012 . 1 . . . 50 F C . 16126 1 579 . 1 1 50 50 PHE CA C 13 63.098 0.052 . 1 . . . 50 F CA . 16126 1 580 . 1 1 50 50 PHE CB C 13 39.465 0.105 . 1 . . . 50 F CB . 16126 1 581 . 1 1 50 50 PHE CD1 C 13 131.070 0.000 . 3 . . . 50 F CD1 . 16126 1 582 . 1 1 50 50 PHE CE1 C 13 131.207 0.198 . 3 . . . 50 F CE1 . 16126 1 583 . 1 1 50 50 PHE N N 15 120.967 0.030 . 1 . . . 50 F N . 16126 1 584 . 1 1 51 51 GLU H H 1 8.561 0.006 . 1 . . . 51 E H . 16126 1 585 . 1 1 51 51 GLU HA H 1 3.717 0.008 . 1 . . . 51 E HA . 16126 1 586 . 1 1 51 51 GLU HB2 H 1 2.096 0.007 . 2 . . . 51 E HB2 . 16126 1 587 . 1 1 51 51 GLU HB3 H 1 2.282 0.007 . 2 . . . 51 E HB3 . 16126 1 588 . 1 1 51 51 GLU HG2 H 1 2.275 0.006 . 2 . . . 51 E HG2 . 16126 1 589 . 1 1 51 51 GLU HG3 H 1 2.767 0.008 . 2 . . . 51 E HG3 . 16126 1 590 . 1 1 51 51 GLU C C 13 173.002 0.011 . 1 . . . 51 E C . 16126 1 591 . 1 1 51 51 GLU CA C 13 59.750 0.062 . 1 . . . 51 E CA . 16126 1 592 . 1 1 51 51 GLU CB C 13 29.330 0.066 . 1 . . . 51 E CB . 16126 1 593 . 1 1 51 51 GLU CG C 13 37.220 0.065 . 1 . . . 51 E CG . 16126 1 594 . 1 1 51 51 GLU N N 15 116.915 0.017 . 1 . . . 51 E N . 16126 1 595 . 1 1 52 52 THR H H 1 7.759 0.008 . 1 . . . 52 T H . 16126 1 596 . 1 1 52 52 THR HA H 1 4.090 0.009 . 1 . . . 52 T HA . 16126 1 597 . 1 1 52 52 THR HB H 1 4.012 0.009 . 1 . . . 52 T HB . 16126 1 598 . 1 1 52 52 THR HG21 H 1 1.007 0.007 . . . . . 52 T QG2 . 16126 1 599 . 1 1 52 52 THR HG22 H 1 1.007 0.007 . . . . . 52 T QG2 . 16126 1 600 . 1 1 52 52 THR HG23 H 1 1.007 0.007 . . . . . 52 T QG2 . 16126 1 601 . 1 1 52 52 THR C C 13 174.897 0.002 . 1 . . . 52 T C . 16126 1 602 . 1 1 52 52 THR CA C 13 65.899 0.082 . 1 . . . 52 T CA . 16126 1 603 . 1 1 52 52 THR CB C 13 69.172 0.122 . 1 . . . 52 T CB . 16126 1 604 . 1 1 52 52 THR CG2 C 13 21.226 0.095 . 1 . . . 52 T CG2 . 16126 1 605 . 1 1 52 52 THR N N 15 114.348 0.036 . 1 . . . 52 T N . 16126 1 606 . 1 1 53 53 PHE H H 1 8.725 0.005 . 1 . . . 53 F H . 16126 1 607 . 1 1 53 53 PHE HA H 1 4.335 0.009 . 1 . . . 53 F HA . 16126 1 608 . 1 1 53 53 PHE HB2 H 1 2.709 0.008 . 2 . . . 53 F HB2 . 16126 1 609 . 1 1 53 53 PHE HB3 H 1 2.996 0.013 . 2 . . . 53 F HB3 . 16126 1 610 . 1 1 53 53 PHE HD1 H 1 7.157 0.017 . 3 . . . 53 F QD . 16126 1 611 . 1 1 53 53 PHE HD2 H 1 7.157 0.017 . 3 . . . 53 F QD . 16126 1 612 . 1 1 53 53 PHE HE1 H 1 7.228 0.001 . 3 . . . 53 F QE . 16126 1 613 . 1 1 53 53 PHE HE2 H 1 7.228 0.001 . 3 . . . 53 F QE . 16126 1 614 . 1 1 53 53 PHE C C 13 172.389 0.006 . 1 . . . 53 F C . 16126 1 615 . 1 1 53 53 PHE CA C 13 60.011 0.045 . 1 . . . 53 F CA . 16126 1 616 . 1 1 53 53 PHE CB C 13 38.244 0.054 . 1 . . . 53 F CB . 16126 1 617 . 1 1 53 53 PHE CD1 C 13 130.873 0.000 . 3 . . . 53 F CD1 . 16126 1 618 . 1 1 53 53 PHE CE1 C 13 129.799 0.000 . 3 . . . 53 F CE1 . 16126 1 619 . 1 1 53 53 PHE N N 15 120.493 0.030 . 1 . . . 53 F N . 16126 1 620 . 1 1 54 54 ARG H H 1 8.579 0.007 . 1 . . . 54 R H . 16126 1 621 . 1 1 54 54 ARG HA H 1 3.626 0.007 . 1 . . . 54 R HA . 16126 1 622 . 1 1 54 54 ARG HD2 H 1 2.913 0.006 . 2 . . . 54 R HD2 . 16126 1 623 . 1 1 54 54 ARG HD3 H 1 3.184 0.008 . 2 . . . 54 R HD3 . 16126 1 624 . 1 1 54 54 ARG HE H 1 7.213 0.012 . 1 . . . 54 R HE . 16126 1 625 . 1 1 54 54 ARG C C 13 175.195 0.026 . 1 . . . 54 R C . 16126 1 626 . 1 1 54 54 ARG CA C 13 59.252 0.053 . 1 . . . 54 R CA . 16126 1 627 . 1 1 54 54 ARG CB C 13 26.544 0.000 . 1 . . . 54 R CB . 16126 1 628 . 1 1 54 54 ARG CD C 13 44.030 0.049 . 1 . . . 54 R CD . 16126 1 629 . 1 1 54 54 ARG N N 15 119.132 0.024 . 1 . . . 54 R N . 16126 1 630 . 1 1 54 54 ARG NE N 15 86.870 0.000 . 1 . . . 54 R NE . 16126 1 631 . 1 1 55 55 GLU H H 1 6.758 0.005 . 1 . . . 55 E H . 16126 1 632 . 1 1 55 55 GLU HA H 1 3.983 0.007 . 1 . . . 55 E HA . 16126 1 633 . 1 1 55 55 GLU HB2 H 1 2.001 0.008 . 2 . . . 55 E HB2 . 16126 1 634 . 1 1 55 55 GLU HB3 H 1 2.143 0.012 . 2 . . . 55 E HB3 . 16126 1 635 . 1 1 55 55 GLU HG2 H 1 2.483 0.009 . 2 . . . 55 E HG2 . 16126 1 636 . 1 1 55 55 GLU HG3 H 1 2.332 0.010 . 2 . . . 55 E HG3 . 16126 1 637 . 1 1 55 55 GLU C C 13 174.356 0.014 . 1 . . . 55 E C . 16126 1 638 . 1 1 55 55 GLU CA C 13 58.002 0.060 . 1 . . . 55 E CA . 16126 1 639 . 1 1 55 55 GLU CB C 13 29.865 0.058 . 1 . . . 55 E CB . 16126 1 640 . 1 1 55 55 GLU CG C 13 36.049 0.086 . 1 . . . 55 E CG . 16126 1 641 . 1 1 55 55 GLU N N 15 115.466 0.026 . 1 . . . 55 E N . 16126 1 642 . 1 1 56 56 GLU H H 1 7.245 0.008 . 1 . . . 56 E H . 16126 1 643 . 1 1 56 56 GLU HA H 1 4.294 0.006 . 1 . . . 56 E HA . 16126 1 644 . 1 1 56 56 GLU HB2 H 1 1.866 0.007 . 2 . . . 56 E HB2 . 16126 1 645 . 1 1 56 56 GLU HB3 H 1 2.274 0.007 . 2 . . . 56 E HB3 . 16126 1 646 . 1 1 56 56 GLU HG2 H 1 2.267 0.013 . 2 . . . 56 E QG . 16126 1 647 . 1 1 56 56 GLU HG3 H 1 2.267 0.013 . 2 . . . 56 E QG . 16126 1 648 . 1 1 56 56 GLU C C 13 175.946 0.006 . 1 . . . 56 E C . 16126 1 649 . 1 1 56 56 GLU CA C 13 55.827 0.085 . 1 . . . 56 E CA . 16126 1 650 . 1 1 56 56 GLU CB C 13 30.030 0.072 . 1 . . . 56 E CB . 16126 1 651 . 1 1 56 56 GLU CG C 13 36.212 0.062 . 1 . . . 56 E CG . 16126 1 652 . 1 1 56 56 GLU N N 15 114.653 0.022 . 1 . . . 56 E N . 16126 1 653 . 1 1 57 57 SER H H 1 7.405 0.005 . 1 . . . 57 S H . 16126 1 654 . 1 1 57 57 SER HA H 1 4.707 0.008 . 1 . . . 57 S HA . 16126 1 655 . 1 1 57 57 SER HB2 H 1 3.675 0.008 . 2 . . . 57 S QB . 16126 1 656 . 1 1 57 57 SER HB3 H 1 3.675 0.008 . 2 . . . 57 S QB . 16126 1 657 . 1 1 57 57 SER C C 13 176.895 0.032 . 1 . . . 57 S C . 16126 1 658 . 1 1 57 57 SER CA C 13 55.456 0.077 . 1 . . . 57 S CA . 16126 1 659 . 1 1 57 57 SER CB C 13 64.059 0.050 . 1 . . . 57 S CB . 16126 1 660 . 1 1 57 57 SER N N 15 114.312 0.037 . 1 . . . 57 S N . 16126 1 661 . 1 1 58 58 LEU H H 1 8.819 0.004 . 1 . . . 58 L H . 16126 1 662 . 1 1 58 58 LEU HA H 1 4.120 0.009 . 1 . . . 58 L HA . 16126 1 663 . 1 1 58 58 LEU HB2 H 1 1.677 0.011 . 2 . . . 58 L HB2 . 16126 1 664 . 1 1 58 58 LEU HB3 H 1 1.787 0.008 . 2 . . . 58 L HB3 . 16126 1 665 . 1 1 58 58 LEU HD11 H 1 0.923 0.006 . . . . . 58 L QD1 . 16126 1 666 . 1 1 58 58 LEU HD12 H 1 0.923 0.006 . . . . . 58 L QD1 . 16126 1 667 . 1 1 58 58 LEU HD13 H 1 0.923 0.006 . . . . . 58 L QD1 . 16126 1 668 . 1 1 58 58 LEU HD21 H 1 0.979 0.006 . . . . . 58 L QD2 . 16126 1 669 . 1 1 58 58 LEU HD22 H 1 0.979 0.006 . . . . . 58 L QD2 . 16126 1 670 . 1 1 58 58 LEU HD23 H 1 0.979 0.006 . . . . . 58 L QD2 . 16126 1 671 . 1 1 58 58 LEU HG H 1 1.766 0.007 . 1 . . . 58 L HG . 16126 1 672 . 1 1 58 58 LEU C C 13 172.006 0.016 . 1 . . . 58 L C . 16126 1 673 . 1 1 58 58 LEU CA C 13 58.438 0.084 . 1 . . . 58 L CA . 16126 1 674 . 1 1 58 58 LEU CB C 13 41.839 0.058 . 1 . . . 58 L CB . 16126 1 675 . 1 1 58 58 LEU CD1 C 13 23.638 0.117 . 2 . . . 58 L CD1 . 16126 1 676 . 1 1 58 58 LEU CD2 C 13 24.708 0.052 . 2 . . . 58 L CD2 . 16126 1 677 . 1 1 58 58 LEU CG C 13 27.193 0.037 . 1 . . . 58 L CG . 16126 1 678 . 1 1 58 58 LEU N N 15 129.477 0.035 . 1 . . . 58 L N . 16126 1 679 . 1 1 59 59 VAL H H 1 7.929 0.004 . 1 . . . 59 V H . 16126 1 680 . 1 1 59 59 VAL HA H 1 4.305 0.006 . 1 . . . 59 V HA . 16126 1 681 . 1 1 59 59 VAL HB H 1 1.965 0.008 . 1 . . . 59 V HB . 16126 1 682 . 1 1 59 59 VAL HG11 H 1 1.026 0.005 . . . . . 59 V QG1 . 16126 1 683 . 1 1 59 59 VAL HG12 H 1 1.026 0.005 . . . . . 59 V QG1 . 16126 1 684 . 1 1 59 59 VAL HG13 H 1 1.026 0.005 . . . . . 59 V QG1 . 16126 1 685 . 1 1 59 59 VAL HG21 H 1 0.906 0.007 . . . . . 59 V QG2 . 16126 1 686 . 1 1 59 59 VAL HG22 H 1 0.906 0.007 . . . . . 59 V QG2 . 16126 1 687 . 1 1 59 59 VAL HG23 H 1 0.906 0.007 . . . . . 59 V QG2 . 16126 1 688 . 1 1 59 59 VAL C C 13 173.624 0.005 . 1 . . . 59 V C . 16126 1 689 . 1 1 59 59 VAL CA C 13 64.028 0.138 . 1 . . . 59 V CA . 16126 1 690 . 1 1 59 59 VAL CB C 13 33.135 0.055 . 1 . . . 59 V CB . 16126 1 691 . 1 1 59 59 VAL CG1 C 13 21.353 0.032 . 2 . . . 59 V CG1 . 16126 1 692 . 1 1 59 59 VAL CG2 C 13 21.707 0.091 . 2 . . . 59 V CG2 . 16126 1 693 . 1 1 59 59 VAL N N 15 112.367 0.029 . 1 . . . 59 V N . 16126 1 694 . 1 1 60 60 CYS H H 1 7.786 0.006 . 1 . . . 60 C H . 16126 1 695 . 1 1 60 60 CYS HA H 1 4.589 0.007 . 1 . . . 60 C HA . 16126 1 696 . 1 1 60 60 CYS HB2 H 1 3.055 0.009 . 2 . . . 60 C HB2 . 16126 1 697 . 1 1 60 60 CYS HB3 H 1 2.742 0.006 . 2 . . . 60 C HB3 . 16126 1 698 . 1 1 60 60 CYS C C 13 176.508 0.009 . 1 . . . 60 C C . 16126 1 699 . 1 1 60 60 CYS CA C 13 59.907 0.077 . 1 . . . 60 C CA . 16126 1 700 . 1 1 60 60 CYS CB C 13 28.211 0.034 . 1 . . . 60 C CB . 16126 1 701 . 1 1 60 60 CYS N N 15 115.412 0.036 . 1 . . . 60 C N . 16126 1 702 . 1 1 61 61 LYS H H 1 7.415 0.004 . 1 . . . 61 K H . 16126 1 703 . 1 1 61 61 LYS HA H 1 3.820 0.010 . 1 . . . 61 K HA . 16126 1 704 . 1 1 61 61 LYS HB2 H 1 1.991 0.007 . 2 . . . 61 K HB2 . 16126 1 705 . 1 1 61 61 LYS HB3 H 1 1.817 0.005 . 2 . . . 61 K HB3 . 16126 1 706 . 1 1 61 61 LYS HD2 H 1 1.716 0.006 . 2 . . . 61 K QD . 16126 1 707 . 1 1 61 61 LYS HD3 H 1 1.716 0.006 . 2 . . . 61 K QD . 16126 1 708 . 1 1 61 61 LYS HE2 H 1 3.046 0.009 . 2 . . . 61 K QE . 16126 1 709 . 1 1 61 61 LYS HE3 H 1 3.046 0.009 . 2 . . . 61 K QE . 16126 1 710 . 1 1 61 61 LYS HG2 H 1 1.448 0.006 . 2 . . . 61 K HG2 . 16126 1 711 . 1 1 61 61 LYS HG3 H 1 1.363 0.005 . 2 . . . 61 K HG3 . 16126 1 712 . 1 1 61 61 LYS C C 13 175.812 0.000 . 1 . . . 61 K C . 16126 1 713 . 1 1 61 61 LYS CA C 13 60.389 0.096 . 1 . . . 61 K CA . 16126 1 714 . 1 1 61 61 LYS CB C 13 32.606 0.058 . 1 . . . 61 K CB . 16126 1 715 . 1 1 61 61 LYS CD C 13 29.623 0.062 . 1 . . . 61 K CD . 16126 1 716 . 1 1 61 61 LYS CE C 13 42.235 0.019 . 1 . . . 61 K CE . 16126 1 717 . 1 1 61 61 LYS CG C 13 23.736 0.057 . 1 . . . 61 K CG . 16126 1 718 . 1 1 61 61 LYS N N 15 120.942 0.045 . 1 . . . 61 K N . 16126 1 719 . 1 1 62 62 ASP C C 13 175.254 0.000 . 1 . . . 62 D C . 16126 1 720 . 1 1 62 62 ASP CA C 13 55.159 0.091 . 1 . . . 62 D CA . 16126 1 721 . 1 1 62 62 ASP CB C 13 42.358 0.068 . 1 . . . 62 D CB . 16126 1 722 . 1 1 64 64 ILE H H 1 7.784 0.004 . 1 . . . 64 I H . 16126 1 723 . 1 1 64 64 ILE HA H 1 4.126 0.011 . 1 . . . 64 I HA . 16126 1 724 . 1 1 64 64 ILE HB H 1 1.756 0.008 . 1 . . . 64 I HB . 16126 1 725 . 1 1 64 64 ILE HD11 H 1 0.915 0.005 . . . . . 64 I QD1 . 16126 1 726 . 1 1 64 64 ILE HD12 H 1 0.915 0.005 . . . . . 64 I QD1 . 16126 1 727 . 1 1 64 64 ILE HD13 H 1 0.915 0.005 . . . . . 64 I QD1 . 16126 1 728 . 1 1 64 64 ILE HG12 H 1 1.722 0.004 . 2 . . . 64 I HG12 . 16126 1 729 . 1 1 64 64 ILE HG13 H 1 1.301 0.009 . 2 . . . 64 I HG13 . 16126 1 730 . 1 1 64 64 ILE HG21 H 1 0.876 0.005 . . . . . 64 I QG2 . 16126 1 731 . 1 1 64 64 ILE HG22 H 1 0.876 0.005 . . . . . 64 I QG2 . 16126 1 732 . 1 1 64 64 ILE HG23 H 1 0.876 0.005 . . . . . 64 I QG2 . 16126 1 733 . 1 1 64 64 ILE C C 13 177.456 0.017 . 1 . . . 64 I C . 16126 1 734 . 1 1 64 64 ILE CA C 13 60.516 0.085 . 1 . . . 64 I CA . 16126 1 735 . 1 1 64 64 ILE CB C 13 39.990 0.047 . 1 . . . 64 I CB . 16126 1 736 . 1 1 64 64 ILE CD1 C 13 13.121 0.033 . 1 . . . 64 I CD1 . 16126 1 737 . 1 1 64 64 ILE CG1 C 13 28.202 0.152 . 1 . . . 64 I CG1 . 16126 1 738 . 1 1 64 64 ILE CG2 C 13 17.425 0.112 . 1 . . . 64 I CG2 . 16126 1 739 . 1 1 64 64 ILE N N 15 122.653 0.020 . 1 . . . 64 I N . 16126 1 740 . 1 1 65 65 LEU H H 1 8.357 0.006 . 1 . . . 65 L H . 16126 1 741 . 1 1 65 65 LEU HA H 1 4.858 0.007 . 1 . . . 65 L HA . 16126 1 742 . 1 1 65 65 LEU HB2 H 1 1.504 0.008 . 2 . . . 65 L QB . 16126 1 743 . 1 1 65 65 LEU HB3 H 1 1.504 0.008 . 2 . . . 65 L QB . 16126 1 744 . 1 1 65 65 LEU HD11 H 1 0.286 0.033 . . . . . 65 L QD1 . 16126 1 745 . 1 1 65 65 LEU HD12 H 1 0.286 0.033 . . . . . 65 L QD1 . 16126 1 746 . 1 1 65 65 LEU HD13 H 1 0.286 0.033 . . . . . 65 L QD1 . 16126 1 747 . 1 1 65 65 LEU HD21 H 1 0.538 0.013 . . . . . 65 L QD2 . 16126 1 748 . 1 1 65 65 LEU HD22 H 1 0.538 0.013 . . . . . 65 L QD2 . 16126 1 749 . 1 1 65 65 LEU HD23 H 1 0.538 0.013 . . . . . 65 L QD2 . 16126 1 750 . 1 1 65 65 LEU HG H 1 1.021 0.012 . 1 . . . 65 L HG . 16126 1 751 . 1 1 65 65 LEU C C 13 176.625 0.012 . 1 . . . 65 L C . 16126 1 752 . 1 1 65 65 LEU CA C 13 53.315 0.068 . 1 . . . 65 L CA . 16126 1 753 . 1 1 65 65 LEU CB C 13 43.307 0.062 . 1 . . . 65 L CB . 16126 1 754 . 1 1 65 65 LEU CD1 C 13 22.934 0.046 . 2 . . . 65 L CD1 . 16126 1 755 . 1 1 65 65 LEU CD2 C 13 26.269 0.226 . 2 . . . 65 L CD2 . 16126 1 756 . 1 1 65 65 LEU CG C 13 26.810 0.048 . 1 . . . 65 L CG . 16126 1 757 . 1 1 65 65 LEU N N 15 128.311 0.037 . 1 . . . 65 L N . 16126 1 758 . 1 1 66 66 ASP H H 1 9.088 0.008 . 1 . . . 66 D H . 16126 1 759 . 1 1 66 66 ASP HA H 1 5.009 0.005 . 1 . . . 66 D HA . 16126 1 760 . 1 1 66 66 ASP HB2 H 1 2.371 0.012 . 2 . . . 66 D HB2 . 16126 1 761 . 1 1 66 66 ASP HB3 H 1 2.595 0.005 . 2 . . . 66 D HB3 . 16126 1 762 . 1 1 66 66 ASP C C 13 177.504 0.013 . 1 . . . 66 D C . 16126 1 763 . 1 1 66 66 ASP CA C 13 53.137 0.138 . 1 . . . 66 D CA . 16126 1 764 . 1 1 66 66 ASP CB C 13 44.234 0.039 . 1 . . . 66 D CB . 16126 1 765 . 1 1 66 66 ASP N N 15 129.457 0.050 . 1 . . . 66 D N . 16126 1 766 . 1 1 67 67 ILE H H 1 8.240 0.008 . 1 . . . 67 I H . 16126 1 767 . 1 1 67 67 ILE HA H 1 4.759 0.009 . 1 . . . 67 I HA . 16126 1 768 . 1 1 67 67 ILE HB H 1 1.610 0.006 . 1 . . . 67 I HB . 16126 1 769 . 1 1 67 67 ILE HD11 H 1 0.739 0.007 . . . . . 67 I QD1 . 16126 1 770 . 1 1 67 67 ILE HD12 H 1 0.739 0.007 . . . . . 67 I QD1 . 16126 1 771 . 1 1 67 67 ILE HD13 H 1 0.739 0.007 . . . . . 67 I QD1 . 16126 1 772 . 1 1 67 67 ILE HG12 H 1 1.407 0.007 . 2 . . . 67 I HG12 . 16126 1 773 . 1 1 67 67 ILE HG13 H 1 1.596 0.004 . 2 . . . 67 I HG13 . 16126 1 774 . 1 1 67 67 ILE HG21 H 1 0.604 0.005 . . . . . 67 I QG2 . 16126 1 775 . 1 1 67 67 ILE HG22 H 1 0.604 0.005 . . . . . 67 I QG2 . 16126 1 776 . 1 1 67 67 ILE HG23 H 1 0.604 0.005 . . . . . 67 I QG2 . 16126 1 777 . 1 1 67 67 ILE C C 13 175.569 0.005 . 1 . . . 67 I C . 16126 1 778 . 1 1 67 67 ILE CA C 13 59.640 0.048 . 1 . . . 67 I CA . 16126 1 779 . 1 1 67 67 ILE CB C 13 39.948 0.046 . 1 . . . 67 I CB . 16126 1 780 . 1 1 67 67 ILE CD1 C 13 27.314 0.105 . 1 . . . 67 I CD1 . 16126 1 781 . 1 1 67 67 ILE CG1 C 13 26.922 0.000 . 1 . . . 67 I CG1 . 16126 1 782 . 1 1 67 67 ILE CG2 C 13 17.777 0.021 . 1 . . . 67 I CG2 . 16126 1 783 . 1 1 67 67 ILE N N 15 120.821 0.026 . 1 . . . 67 I N . 16126 1 784 . 1 1 68 68 VAL H H 1 9.310 0.007 . 1 . . . 68 V H . 16126 1 785 . 1 1 68 68 VAL HA H 1 4.149 0.006 . 1 . . . 68 V HA . 16126 1 786 . 1 1 68 68 VAL HB H 1 1.779 0.008 . 1 . . . 68 V HB . 16126 1 787 . 1 1 68 68 VAL HG11 H 1 0.673 0.009 . . . . . 68 V QG1 . 16126 1 788 . 1 1 68 68 VAL HG12 H 1 0.673 0.009 . . . . . 68 V QG1 . 16126 1 789 . 1 1 68 68 VAL HG13 H 1 0.673 0.009 . . . . . 68 V QG1 . 16126 1 790 . 1 1 68 68 VAL HG21 H 1 0.753 0.010 . . . . . 68 V QG2 . 16126 1 791 . 1 1 68 68 VAL HG22 H 1 0.753 0.010 . . . . . 68 V QG2 . 16126 1 792 . 1 1 68 68 VAL HG23 H 1 0.753 0.010 . . . . . 68 V QG2 . 16126 1 793 . 1 1 68 68 VAL C C 13 176.697 0.015 . 1 . . . 68 V C . 16126 1 794 . 1 1 68 68 VAL CA C 13 60.707 0.041 . 1 . . . 68 V CA . 16126 1 795 . 1 1 68 68 VAL CB C 13 34.121 0.062 . 1 . . . 68 V CB . 16126 1 796 . 1 1 68 68 VAL CG1 C 13 20.630 0.054 . 2 . . . 68 V CG1 . 16126 1 797 . 1 1 68 68 VAL CG2 C 13 20.936 0.065 . 2 . . . 68 V CG2 . 16126 1 798 . 1 1 68 68 VAL N N 15 130.182 0.060 . 1 . . . 68 V N . 16126 1 799 . 1 1 69 69 ASP H H 1 8.577 0.003 . 1 . . . 69 D H . 16126 1 800 . 1 1 69 69 ASP HA H 1 4.847 0.007 . 1 . . . 69 D HA . 16126 1 801 . 1 1 69 69 ASP HB2 H 1 2.533 0.005 . 2 . . . 69 D QB . 16126 1 802 . 1 1 69 69 ASP HB3 H 1 2.533 0.005 . 2 . . . 69 D QB . 16126 1 803 . 1 1 69 69 ASP C C 13 175.713 0.008 . 1 . . . 69 D C . 16126 1 804 . 1 1 69 69 ASP CA C 13 54.357 0.060 . 1 . . . 69 D CA . 16126 1 805 . 1 1 69 69 ASP CB C 13 41.353 0.040 . 1 . . . 69 D CB . 16126 1 806 . 1 1 69 69 ASP N N 15 127.151 0.044 . 1 . . . 69 D N . 16126 1 807 . 1 1 70 70 GLU H H 1 7.857 0.004 . 1 . . . 70 E H . 16126 1 808 . 1 1 70 70 GLU HA H 1 4.563 0.014 . 1 . . . 70 E HA . 16126 1 809 . 1 1 70 70 GLU HB2 H 1 1.767 0.007 . 2 . . . 70 E QB . 16126 1 810 . 1 1 70 70 GLU HB3 H 1 1.767 0.007 . 2 . . . 70 E QB . 16126 1 811 . 1 1 70 70 GLU HG2 H 1 2.044 0.008 . 2 . . . 70 E QG . 16126 1 812 . 1 1 70 70 GLU HG3 H 1 2.044 0.008 . 2 . . . 70 E QG . 16126 1 813 . 1 1 70 70 GLU C C 13 176.179 0.006 . 1 . . . 70 E C . 16126 1 814 . 1 1 70 70 GLU CA C 13 56.333 0.014 . 1 . . . 70 E CA . 16126 1 815 . 1 1 70 70 GLU CB C 13 31.503 0.017 . 1 . . . 70 E CB . 16126 1 816 . 1 1 70 70 GLU CG C 13 38.156 0.016 . 1 . . . 70 E CG . 16126 1 817 . 1 1 70 70 GLU N N 15 123.503 0.041 . 1 . . . 70 E N . 16126 1 818 . 1 1 71 71 LYS H H 1 8.517 0.012 . 1 . . . 71 K H . 16126 1 819 . 1 1 71 71 LYS HA H 1 4.261 0.007 . 1 . . . 71 K HA . 16126 1 820 . 1 1 71 71 LYS HB2 H 1 1.915 0.010 . 2 . . . 71 K HB2 . 16126 1 821 . 1 1 71 71 LYS HB3 H 1 1.513 0.007 . 2 . . . 71 K HB3 . 16126 1 822 . 1 1 71 71 LYS HD2 H 1 1.620 0.005 . 2 . . . 71 K QD . 16126 1 823 . 1 1 71 71 LYS HD3 H 1 1.620 0.005 . 2 . . . 71 K QD . 16126 1 824 . 1 1 71 71 LYS HE2 H 1 2.972 0.007 . 2 . . . 71 K HE2 . 16126 1 825 . 1 1 71 71 LYS HE3 H 1 3.052 0.004 . 2 . . . 71 K HE3 . 16126 1 826 . 1 1 71 71 LYS HG2 H 1 1.461 0.006 . 2 . . . 71 K QG . 16126 1 827 . 1 1 71 71 LYS HG3 H 1 1.461 0.006 . 2 . . . 71 K QG . 16126 1 828 . 1 1 71 71 LYS C C 13 175.084 0.015 . 1 . . . 71 K C . 16126 1 829 . 1 1 71 71 LYS CA C 13 55.210 0.044 . 1 . . . 71 K CA . 16126 1 830 . 1 1 71 71 LYS CB C 13 33.019 0.102 . 1 . . . 71 K CB . 16126 1 831 . 1 1 71 71 LYS CD C 13 28.286 0.101 . 1 . . . 71 K CD . 16126 1 832 . 1 1 71 71 LYS CE C 13 42.090 0.013 . 1 . . . 71 K CE . 16126 1 833 . 1 1 71 71 LYS CG C 13 25.222 0.000 . 1 . . . 71 K CG . 16126 1 834 . 1 1 71 71 LYS N N 15 124.197 0.047 . 1 . . . 71 K N . 16126 1 835 . 1 1 72 72 VAL H H 1 8.612 0.004 . 1 . . . 72 V H . 16126 1 836 . 1 1 72 72 VAL HA H 1 4.277 0.007 . 1 . . . 72 V HA . 16126 1 837 . 1 1 72 72 VAL HB H 1 1.813 0.009 . 1 . . . 72 V HB . 16126 1 838 . 1 1 72 72 VAL HG11 H 1 0.972 0.007 . . . . . 72 V QG1 . 16126 1 839 . 1 1 72 72 VAL HG12 H 1 0.972 0.007 . . . . . 72 V QG1 . 16126 1 840 . 1 1 72 72 VAL HG13 H 1 0.972 0.007 . . . . . 72 V QG1 . 16126 1 841 . 1 1 72 72 VAL HG21 H 1 0.657 0.006 . . . . . 72 V QG2 . 16126 1 842 . 1 1 72 72 VAL HG22 H 1 0.657 0.006 . . . . . 72 V QG2 . 16126 1 843 . 1 1 72 72 VAL HG23 H 1 0.657 0.006 . . . . . 72 V QG2 . 16126 1 844 . 1 1 72 72 VAL C C 13 176.529 0.006 . 1 . . . 72 V C . 16126 1 845 . 1 1 72 72 VAL CA C 13 63.133 0.086 . 1 . . . 72 V CA . 16126 1 846 . 1 1 72 72 VAL CB C 13 32.188 0.058 . 1 . . . 72 V CB . 16126 1 847 . 1 1 72 72 VAL CG1 C 13 22.809 0.128 . 2 . . . 72 V CG1 . 16126 1 848 . 1 1 72 72 VAL CG2 C 13 21.452 0.053 . 2 . . . 72 V CG2 . 16126 1 849 . 1 1 72 72 VAL N N 15 119.616 0.041 . 1 . . . 72 V N . 16126 1 850 . 1 1 73 73 GLU H H 1 7.750 0.009 . 1 . . . 73 E H . 16126 1 851 . 1 1 73 73 GLU HA H 1 4.469 0.008 . 1 . . . 73 E HA . 16126 1 852 . 1 1 73 73 GLU HB2 H 1 1.873 0.007 . 2 . . . 73 E HB2 . 16126 1 853 . 1 1 73 73 GLU HB3 H 1 1.432 0.009 . 2 . . . 73 E HB3 . 16126 1 854 . 1 1 73 73 GLU HG2 H 1 1.814 0.007 . 2 . . . 73 E HG2 . 16126 1 855 . 1 1 73 73 GLU HG3 H 1 1.911 0.005 . 2 . . . 73 E HG3 . 16126 1 856 . 1 1 73 73 GLU C C 13 178.456 0.012 . 1 . . . 73 E C . 16126 1 857 . 1 1 73 73 GLU CA C 13 55.241 0.059 . 1 . . . 73 E CA . 16126 1 858 . 1 1 73 73 GLU CB C 13 34.536 0.058 . 1 . . . 73 E CB . 16126 1 859 . 1 1 73 73 GLU CG C 13 38.257 0.080 . 1 . . . 73 E CG . 16126 1 860 . 1 1 73 73 GLU N N 15 126.126 0.044 . 1 . . . 73 E N . 16126 1 861 . 1 1 74 74 LEU H H 1 8.495 0.005 . 1 . . . 74 L H . 16126 1 862 . 1 1 74 74 LEU HA H 1 5.207 0.011 . 1 . . . 74 L HA . 16126 1 863 . 1 1 74 74 LEU HB2 H 1 0.747 0.008 . 2 . . . 74 L HB2 . 16126 1 864 . 1 1 74 74 LEU HB3 H 1 0.535 0.016 . 2 . . . 74 L HB3 . 16126 1 865 . 1 1 74 74 LEU HD11 H 1 0.574 0.010 . . . . . 74 L QD1 . 16126 1 866 . 1 1 74 74 LEU HD12 H 1 0.574 0.010 . . . . . 74 L QD1 . 16126 1 867 . 1 1 74 74 LEU HD13 H 1 0.574 0.010 . . . . . 74 L QD1 . 16126 1 868 . 1 1 74 74 LEU HG H 1 1.016 0.006 . 1 . . . 74 L HG . 16126 1 869 . 1 1 74 74 LEU C C 13 176.827 0.014 . 1 . . . 74 L C . 16126 1 870 . 1 1 74 74 LEU CA C 13 52.600 0.088 . 1 . . . 74 L CA . 16126 1 871 . 1 1 74 74 LEU CB C 13 45.404 0.104 . 1 . . . 74 L CB . 16126 1 872 . 1 1 74 74 LEU CD1 C 13 24.737 0.048 . 2 . . . 74 L CD1 . 16126 1 873 . 1 1 74 74 LEU CG C 13 27.690 0.043 . 1 . . . 74 L CG . 16126 1 874 . 1 1 74 74 LEU N N 15 123.821 0.042 . 1 . . . 74 L N . 16126 1 875 . 1 1 75 75 GLU H H 1 8.770 0.007 . 1 . . . 75 E H . 16126 1 876 . 1 1 75 75 GLU HA H 1 5.127 0.010 . 1 . . . 75 E HA . 16126 1 877 . 1 1 75 75 GLU HB2 H 1 1.701 0.015 . 2 . . . 75 E HB2 . 16126 1 878 . 1 1 75 75 GLU HB3 H 1 1.786 0.012 . 2 . . . 75 E HB3 . 16126 1 879 . 1 1 75 75 GLU HG2 H 1 1.950 0.004 . 2 . . . 75 E HG2 . 16126 1 880 . 1 1 75 75 GLU HG3 H 1 1.676 0.005 . 2 . . . 75 E HG3 . 16126 1 881 . 1 1 75 75 GLU C C 13 176.617 0.012 . 1 . . . 75 E C . 16126 1 882 . 1 1 75 75 GLU CA C 13 53.748 0.071 . 1 . . . 75 E CA . 16126 1 883 . 1 1 75 75 GLU CB C 13 33.910 0.018 . 1 . . . 75 E CB . 16126 1 884 . 1 1 75 75 GLU CG C 13 36.161 0.020 . 1 . . . 75 E CG . 16126 1 885 . 1 1 75 75 GLU N N 15 118.723 0.026 . 1 . . . 75 E N . 16126 1 886 . 1 1 76 76 CYS H H 1 9.354 0.007 . 1 . . . 76 C H . 16126 1 887 . 1 1 76 76 CYS HA H 1 4.665 0.008 . 1 . . . 76 C HA . 16126 1 888 . 1 1 76 76 CYS HB2 H 1 3.085 0.007 . 2 . . . 76 C HB2 . 16126 1 889 . 1 1 76 76 CYS HB3 H 1 3.429 0.008 . 2 . . . 76 C HB3 . 16126 1 890 . 1 1 76 76 CYS C C 13 173.085 0.010 . 1 . . . 76 C C . 16126 1 891 . 1 1 76 76 CYS CA C 13 59.386 0.106 . 1 . . . 76 C CA . 16126 1 892 . 1 1 76 76 CYS CB C 13 32.476 0.053 . 1 . . . 76 C CB . 16126 1 893 . 1 1 76 76 CYS N N 15 128.378 0.059 . 1 . . . 76 C N . 16126 1 894 . 1 1 77 77 LYS H H 1 9.328 0.008 . 1 . . . 77 K H . 16126 1 895 . 1 1 77 77 LYS HA H 1 4.279 0.008 . 1 . . . 77 K HA . 16126 1 896 . 1 1 77 77 LYS HB2 H 1 1.810 0.011 . 2 . . . 77 K HB2 . 16126 1 897 . 1 1 77 77 LYS HB3 H 1 1.907 0.004 . 2 . . . 77 K HB3 . 16126 1 898 . 1 1 77 77 LYS HD2 H 1 1.590 0.007 . 2 . . . 77 K QD . 16126 1 899 . 1 1 77 77 LYS HD3 H 1 1.590 0.007 . 2 . . . 77 K QD . 16126 1 900 . 1 1 77 77 LYS HE2 H 1 2.829 0.006 . 2 . . . 77 K QE . 16126 1 901 . 1 1 77 77 LYS HE3 H 1 2.829 0.006 . 2 . . . 77 K QE . 16126 1 902 . 1 1 77 77 LYS HG2 H 1 1.499 0.006 . 2 . . . 77 K HG2 . 16126 1 903 . 1 1 77 77 LYS HG3 H 1 1.425 0.005 . 2 . . . 77 K HG3 . 16126 1 904 . 1 1 77 77 LYS C C 13 174.709 0.013 . 1 . . . 77 K C . 16126 1 905 . 1 1 77 77 LYS CA C 13 56.997 0.040 . 1 . . . 77 K CA . 16126 1 906 . 1 1 77 77 LYS CB C 13 31.240 0.028 . 1 . . . 77 K CB . 16126 1 907 . 1 1 77 77 LYS CD C 13 27.966 0.023 . 1 . . . 77 K CD . 16126 1 908 . 1 1 77 77 LYS CE C 13 41.703 0.052 . 1 . . . 77 K CE . 16126 1 909 . 1 1 77 77 LYS CG C 13 24.594 0.121 . 1 . . . 77 K CG . 16126 1 910 . 1 1 77 77 LYS N N 15 129.264 0.051 . 1 . . . 77 K N . 16126 1 911 . 1 1 78 78 ASP H H 1 9.182 0.006 . 1 . . . 78 D H . 16126 1 912 . 1 1 78 78 ASP HA H 1 4.945 0.009 . 1 . . . 78 D HA . 16126 1 913 . 1 1 78 78 ASP HB2 H 1 2.634 0.010 . 2 . . . 78 D HB2 . 16126 1 914 . 1 1 78 78 ASP HB3 H 1 2.813 0.004 . 2 . . . 78 D HB3 . 16126 1 915 . 1 1 78 78 ASP C C 13 173.961 0.008 . 1 . . . 78 D C . 16126 1 916 . 1 1 78 78 ASP CA C 13 56.797 0.067 . 1 . . . 78 D CA . 16126 1 917 . 1 1 78 78 ASP CB C 13 42.214 0.094 . 1 . . . 78 D CB . 16126 1 918 . 1 1 78 78 ASP N N 15 122.206 0.040 . 1 . . . 78 D N . 16126 1 919 . 1 1 79 79 CYS H H 1 9.871 0.009 . 1 . . . 79 C H . 16126 1 920 . 1 1 79 79 CYS HA H 1 5.165 0.007 . 1 . . . 79 C HA . 16126 1 921 . 1 1 79 79 CYS HB2 H 1 2.662 0.011 . 2 . . . 79 C HB2 . 16126 1 922 . 1 1 79 79 CYS HB3 H 1 3.265 0.008 . 2 . . . 79 C HB3 . 16126 1 923 . 1 1 79 79 CYS C C 13 174.253 0.008 . 1 . . . 79 C C . 16126 1 924 . 1 1 79 79 CYS CA C 13 59.123 0.051 . 1 . . . 79 C CA . 16126 1 925 . 1 1 79 79 CYS CB C 13 32.286 0.046 . 1 . . . 79 C CB . 16126 1 926 . 1 1 79 79 CYS N N 15 124.020 0.078 . 1 . . . 79 C N . 16126 1 927 . 1 1 80 80 SER H H 1 7.667 0.005 . 1 . . . 80 S H . 16126 1 928 . 1 1 80 80 SER HA H 1 4.564 0.008 . 1 . . . 80 S HA . 16126 1 929 . 1 1 80 80 SER HB2 H 1 4.122 0.006 . 2 . . . 80 S HB2 . 16126 1 930 . 1 1 80 80 SER HB3 H 1 4.403 0.005 . 2 . . . 80 S HB3 . 16126 1 931 . 1 1 80 80 SER C C 13 178.621 0.009 . 1 . . . 80 S C . 16126 1 932 . 1 1 80 80 SER CA C 13 62.038 0.135 . 1 . . . 80 S CA . 16126 1 933 . 1 1 80 80 SER CB C 13 62.215 0.078 . 1 . . . 80 S CB . 16126 1 934 . 1 1 80 80 SER N N 15 115.904 0.074 . 1 . . . 80 S N . 16126 1 935 . 1 1 81 81 HIS H H 1 8.916 0.005 . 1 . . . 81 H H . 16126 1 936 . 1 1 81 81 HIS HA H 1 4.649 0.011 . 1 . . . 81 H HA . 16126 1 937 . 1 1 81 81 HIS HB2 H 1 3.158 0.009 . 2 . . . 81 H HB2 . 16126 1 938 . 1 1 81 81 HIS HB3 H 1 3.311 0.006 . 2 . . . 81 H HB3 . 16126 1 939 . 1 1 81 81 HIS HD2 H 1 6.488 0.004 . 1 . . . 81 H HD2 . 16126 1 940 . 1 1 81 81 HIS HE1 H 1 7.855 0.004 . 1 . . . 81 H HE1 . 16126 1 941 . 1 1 81 81 HIS C C 13 178.299 0.009 . 1 . . . 81 H C . 16126 1 942 . 1 1 81 81 HIS CA C 13 58.348 0.067 . 1 . . . 81 H CA . 16126 1 943 . 1 1 81 81 HIS CB C 13 33.016 0.048 . 1 . . . 81 H CB . 16126 1 944 . 1 1 81 81 HIS CD2 C 13 118.872 0.077 . 1 . . . 81 H CD2 . 16126 1 945 . 1 1 81 81 HIS CE1 C 13 138.248 0.000 . 1 . . . 81 H CE1 . 16126 1 946 . 1 1 81 81 HIS N N 15 125.397 0.038 . 1 . . . 81 H N . 16126 1 947 . 1 1 81 81 HIS ND1 N 15 239.191 0.000 . 1 . . . 81 H ND1 . 16126 1 948 . 1 1 81 81 HIS NE2 N 15 169.827 0.074 . 1 . . . 81 H NE2 . 16126 1 949 . 1 1 82 82 VAL H H 1 7.058 0.017 . 1 . . . 82 V H . 16126 1 950 . 1 1 82 82 VAL HA H 1 5.212 0.007 . 1 . . . 82 V HA . 16126 1 951 . 1 1 82 82 VAL HB H 1 1.765 0.006 . 1 . . . 82 V HB . 16126 1 952 . 1 1 82 82 VAL HG11 H 1 0.948 0.006 . . . . . 82 V QG1 . 16126 1 953 . 1 1 82 82 VAL HG12 H 1 0.948 0.006 . . . . . 82 V QG1 . 16126 1 954 . 1 1 82 82 VAL HG13 H 1 0.948 0.006 . . . . . 82 V QG1 . 16126 1 955 . 1 1 82 82 VAL HG21 H 1 0.775 0.006 . . . . . 82 V QG2 . 16126 1 956 . 1 1 82 82 VAL HG22 H 1 0.775 0.006 . . . . . 82 V QG2 . 16126 1 957 . 1 1 82 82 VAL HG23 H 1 0.775 0.006 . . . . . 82 V QG2 . 16126 1 958 . 1 1 82 82 VAL C C 13 176.161 0.000 . 1 . . . 82 V C . 16126 1 959 . 1 1 82 82 VAL CA C 13 60.567 0.066 . 1 . . . 82 V CA . 16126 1 960 . 1 1 82 82 VAL CB C 13 34.355 0.124 . 1 . . . 82 V CB . 16126 1 961 . 1 1 82 82 VAL CG1 C 13 21.251 0.052 . 2 . . . 82 V CG1 . 16126 1 962 . 1 1 82 82 VAL CG2 C 13 21.162 0.020 . 2 . . . 82 V CG2 . 16126 1 963 . 1 1 82 82 VAL N N 15 125.314 0.045 . 1 . . . 82 V N . 16126 1 964 . 1 1 83 83 PHE H H 1 8.883 0.005 . 1 . . . 83 F H . 16126 1 965 . 1 1 83 83 PHE HA H 1 4.842 0.010 . 1 . . . 83 F HA . 16126 1 966 . 1 1 83 83 PHE HB2 H 1 2.815 0.009 . 2 . . . 83 F QB . 16126 1 967 . 1 1 83 83 PHE HB3 H 1 2.815 0.009 . 2 . . . 83 F QB . 16126 1 968 . 1 1 83 83 PHE HD1 H 1 6.897 0.010 . 3 . . . 83 F QD . 16126 1 969 . 1 1 83 83 PHE HD2 H 1 6.897 0.010 . 3 . . . 83 F QD . 16126 1 970 . 1 1 83 83 PHE HE1 H 1 7.320 0.006 . 3 . . . 83 F QE . 16126 1 971 . 1 1 83 83 PHE HE2 H 1 7.320 0.006 . 3 . . . 83 F QE . 16126 1 972 . 1 1 83 83 PHE C C 13 179.687 0.003 . 1 . . . 83 F C . 16126 1 973 . 1 1 83 83 PHE CA C 13 55.495 0.084 . 1 . . . 83 F CA . 16126 1 974 . 1 1 83 83 PHE CB C 13 40.651 0.058 . 1 . . . 83 F CB . 16126 1 975 . 1 1 83 83 PHE CD1 C 13 134.100 0.073 . 3 . . . 83 F CD1 . 16126 1 976 . 1 1 83 83 PHE CD2 C 13 128.504 0.029 . 3 . . . 83 F CD2 . 16126 1 977 . 1 1 83 83 PHE CE1 C 13 130.682 0.032 . 3 . . . 83 F CE1 . 16126 1 978 . 1 1 83 83 PHE N N 15 122.377 0.037 . 1 . . . 83 F N . 16126 1 979 . 1 1 84 84 LYS H H 1 8.658 0.005 . 1 . . . 84 K H . 16126 1 980 . 1 1 84 84 LYS HA H 1 5.001 0.008 . 1 . . . 84 K HA . 16126 1 981 . 1 1 84 84 LYS HB2 H 1 1.789 0.006 . 2 . . . 84 K QB . 16126 1 982 . 1 1 84 84 LYS HB3 H 1 1.789 0.006 . 2 . . . 84 K QB . 16126 1 983 . 1 1 84 84 LYS HD2 H 1 1.601 0.009 . 2 . . . 84 K QD . 16126 1 984 . 1 1 84 84 LYS HD3 H 1 1.601 0.009 . 2 . . . 84 K QD . 16126 1 985 . 1 1 84 84 LYS HE2 H 1 2.957 0.002 . 2 . . . 84 K HE2 . 16126 1 986 . 1 1 84 84 LYS HE3 H 1 2.836 0.004 . 2 . . . 84 K HE3 . 16126 1 987 . 1 1 84 84 LYS HG2 H 1 1.398 0.004 . 2 . . . 84 K QG . 16126 1 988 . 1 1 84 84 LYS HG3 H 1 1.398 0.004 . 2 . . . 84 K QG . 16126 1 989 . 1 1 84 84 LYS C C 13 176.705 0.000 . 1 . . . 84 K C . 16126 1 990 . 1 1 84 84 LYS CA C 13 52.738 0.035 . 1 . . . 84 K CA . 16126 1 991 . 1 1 84 84 LYS CB C 13 32.660 0.000 . 1 . . . 84 K CB . 16126 1 992 . 1 1 84 84 LYS CD C 13 29.476 0.018 . 1 . . . 84 K CD . 16126 1 993 . 1 1 84 84 LYS CE C 13 42.292 0.017 . 1 . . . 84 K CE . 16126 1 994 . 1 1 84 84 LYS CG C 13 24.716 0.000 . 1 . . . 84 K CG . 16126 1 995 . 1 1 84 84 LYS N N 15 121.116 0.045 . 1 . . . 84 K N . 16126 1 996 . 1 1 85 85 PRO HA H 1 4.663 0.011 . 1 . . . 85 P HA . 16126 1 997 . 1 1 85 85 PRO HB2 H 1 2.240 0.006 . 2 . . . 85 P HB2 . 16126 1 998 . 1 1 85 85 PRO HB3 H 1 2.150 0.008 . 2 . . . 85 P HB3 . 16126 1 999 . 1 1 85 85 PRO HD2 H 1 3.068 0.008 . 2 . . . 85 P HD2 . 16126 1 1000 . 1 1 85 85 PRO HD3 H 1 3.863 0.006 . 2 . . . 85 P HD3 . 16126 1 1001 . 1 1 85 85 PRO HG2 H 1 1.874 0.009 . 2 . . . 85 P HG2 . 16126 1 1002 . 1 1 85 85 PRO HG3 H 1 1.641 0.003 . 2 . . . 85 P HG3 . 16126 1 1003 . 1 1 85 85 PRO C C 13 174.722 0.001 . 1 . . . 85 P C . 16126 1 1004 . 1 1 85 85 PRO CA C 13 62.633 0.046 . 1 . . . 85 P CA . 16126 1 1005 . 1 1 85 85 PRO CB C 13 32.712 0.031 . 1 . . . 85 P CB . 16126 1 1006 . 1 1 85 85 PRO CD C 13 50.563 0.049 . 1 . . . 85 P CD . 16126 1 1007 . 1 1 85 85 PRO CG C 13 27.127 0.055 . 1 . . . 85 P CG . 16126 1 1008 . 1 1 86 86 ASN H H 1 8.983 0.005 . 1 . . . 86 N H . 16126 1 1009 . 1 1 86 86 ASN HA H 1 4.704 0.005 . 1 . . . 86 N HA . 16126 1 1010 . 1 1 86 86 ASN HB2 H 1 2.927 0.007 . 2 . . . 86 N QB . 16126 1 1011 . 1 1 86 86 ASN HB3 H 1 2.927 0.007 . 2 . . . 86 N QB . 16126 1 1012 . 1 1 86 86 ASN HD21 H 1 7.769 0.001 . 2 . . . 86 N HD21 . 16126 1 1013 . 1 1 86 86 ASN HD22 H 1 7.018 0.005 . 2 . . . 86 N HD22 . 16126 1 1014 . 1 1 86 86 ASN C C 13 176.576 0.011 . 1 . . . 86 N C . 16126 1 1015 . 1 1 86 86 ASN CA C 13 53.552 0.050 . 1 . . . 86 N CA . 16126 1 1016 . 1 1 86 86 ASN CB C 13 39.208 0.033 . 1 . . . 86 N CB . 16126 1 1017 . 1 1 86 86 ASN N N 15 119.549 0.038 . 1 . . . 86 N N . 16126 1 1018 . 1 1 86 86 ASN ND2 N 15 113.762 0.014 . 1 . . . 86 N ND2 . 16126 1 1019 . 1 1 87 87 ALA H H 1 8.122 0.009 . 1 . . . 87 A H . 16126 1 1020 . 1 1 87 87 ALA HA H 1 4.369 0.010 . 1 . . . 87 A HA . 16126 1 1021 . 1 1 87 87 ALA HB1 H 1 1.443 0.009 . . . . . 87 A QB . 16126 1 1022 . 1 1 87 87 ALA HB2 H 1 1.443 0.009 . . . . . 87 A QB . 16126 1 1023 . 1 1 87 87 ALA HB3 H 1 1.443 0.009 . . . . . 87 A QB . 16126 1 1024 . 1 1 87 87 ALA C C 13 174.154 0.005 . 1 . . . 87 A C . 16126 1 1025 . 1 1 87 87 ALA CA C 13 52.560 0.040 . 1 . . . 87 A CA . 16126 1 1026 . 1 1 87 87 ALA CB C 13 19.660 0.084 . 1 . . . 87 A CB . 16126 1 1027 . 1 1 87 87 ALA N N 15 122.483 0.032 . 1 . . . 87 A N . 16126 1 1028 . 1 1 88 88 LEU H H 1 8.195 0.005 . 1 . . . 88 L H . 16126 1 1029 . 1 1 88 88 LEU HA H 1 4.192 0.005 . 1 . . . 88 L HA . 16126 1 1030 . 1 1 88 88 LEU HB2 H 1 1.568 0.007 . 2 . . . 88 L HB2 . 16126 1 1031 . 1 1 88 88 LEU HB3 H 1 1.657 0.004 . 2 . . . 88 L HB3 . 16126 1 1032 . 1 1 88 88 LEU HD11 H 1 0.912 0.006 . . . . . 88 L QD1 . 16126 1 1033 . 1 1 88 88 LEU HD12 H 1 0.912 0.006 . . . . . 88 L QD1 . 16126 1 1034 . 1 1 88 88 LEU HD13 H 1 0.912 0.006 . . . . . 88 L QD1 . 16126 1 1035 . 1 1 88 88 LEU HD21 H 1 0.856 0.005 . . . . . 88 L QD2 . 16126 1 1036 . 1 1 88 88 LEU HD22 H 1 0.856 0.005 . . . . . 88 L QD2 . 16126 1 1037 . 1 1 88 88 LEU HD23 H 1 0.856 0.005 . . . . . 88 L QD2 . 16126 1 1038 . 1 1 88 88 LEU HG H 1 1.619 0.005 . 1 . . . 88 L HG . 16126 1 1039 . 1 1 88 88 LEU C C 13 174.871 0.007 . 1 . . . 88 L C . 16126 1 1040 . 1 1 88 88 LEU CA C 13 55.691 0.048 . 1 . . . 88 L CA . 16126 1 1041 . 1 1 88 88 LEU CB C 13 41.708 0.068 . 1 . . . 88 L CB . 16126 1 1042 . 1 1 88 88 LEU CD1 C 13 24.775 0.000 . 2 . . . 88 L CD1 . 16126 1 1043 . 1 1 88 88 LEU CD2 C 13 23.121 0.187 . 2 . . . 88 L CD2 . 16126 1 1044 . 1 1 88 88 LEU CG C 13 27.122 0.038 . 1 . . . 88 L CG . 16126 1 1045 . 1 1 88 88 LEU N N 15 118.730 0.081 . 1 . . . 88 L N . 16126 1 1046 . 1 1 89 89 ASP H H 1 7.902 0.004 . 1 . . . 89 D H . 16126 1 1047 . 1 1 89 89 ASP HA H 1 4.601 0.006 . 1 . . . 89 D HA . 16126 1 1048 . 1 1 89 89 ASP HB2 H 1 2.571 0.005 . 2 . . . 89 D HB2 . 16126 1 1049 . 1 1 89 89 ASP HB3 H 1 2.745 0.005 . 2 . . . 89 D HB3 . 16126 1 1050 . 1 1 89 89 ASP C C 13 175.940 0.004 . 1 . . . 89 D C . 16126 1 1051 . 1 1 89 89 ASP CA C 13 53.641 0.046 . 1 . . . 89 D CA . 16126 1 1052 . 1 1 89 89 ASP CB C 13 40.953 0.082 . 1 . . . 89 D CB . 16126 1 1053 . 1 1 89 89 ASP N N 15 118.577 0.020 . 1 . . . 89 D N . 16126 1 1054 . 1 1 90 90 TYR H H 1 7.922 0.004 . 1 . . . 90 Y H . 16126 1 1055 . 1 1 90 90 TYR HA H 1 4.551 0.008 . 1 . . . 90 Y HA . 16126 1 1056 . 1 1 90 90 TYR HB2 H 1 3.034 0.005 . 2 . . . 90 Y HB2 . 16126 1 1057 . 1 1 90 90 TYR HB3 H 1 3.109 0.004 . 2 . . . 90 Y HB3 . 16126 1 1058 . 1 1 90 90 TYR HD1 H 1 7.043 0.007 . 3 . . . 90 Y QD . 16126 1 1059 . 1 1 90 90 TYR HD2 H 1 7.043 0.007 . 3 . . . 90 Y QD . 16126 1 1060 . 1 1 90 90 TYR HE1 H 1 6.787 0.015 . 3 . . . 90 Y QE . 16126 1 1061 . 1 1 90 90 TYR HE2 H 1 6.787 0.015 . 3 . . . 90 Y QE . 16126 1 1062 . 1 1 90 90 TYR C C 13 175.338 0.002 . 1 . . . 90 Y C . 16126 1 1063 . 1 1 90 90 TYR CA C 13 57.505 0.048 . 1 . . . 90 Y CA . 16126 1 1064 . 1 1 90 90 TYR CB C 13 38.147 0.030 . 1 . . . 90 Y CB . 16126 1 1065 . 1 1 90 90 TYR CD1 C 13 132.581 0.032 . 3 . . . 90 Y CD1 . 16126 1 1066 . 1 1 90 90 TYR CE1 C 13 118.381 0.035 . 3 . . . 90 Y CE1 . 16126 1 1067 . 1 1 90 90 TYR N N 15 121.632 0.069 . 1 . . . 90 Y N . 16126 1 1068 . 1 1 91 91 GLY H H 1 8.313 0.011 . 1 . . . 91 G H . 16126 1 1069 . 1 1 91 91 GLY HA2 H 1 3.966 0.011 . 2 . . . 91 G HA2 . 16126 1 1070 . 1 1 91 91 GLY HA3 H 1 3.784 0.010 . 2 . . . 91 G HA3 . 16126 1 1071 . 1 1 91 91 GLY C C 13 178.622 0.006 . 1 . . . 91 G C . 16126 1 1072 . 1 1 91 91 GLY CA C 13 45.916 0.059 . 1 . . . 91 G CA . 16126 1 1073 . 1 1 91 91 GLY N N 15 108.097 0.112 . 1 . . . 91 G N . 16126 1 1074 . 1 1 92 92 VAL H H 1 7.078 0.005 . 1 . . . 92 V H . 16126 1 1075 . 1 1 92 92 VAL HA H 1 4.810 0.006 . 1 . . . 92 V HA . 16126 1 1076 . 1 1 92 92 VAL HB H 1 1.752 0.004 . 1 . . . 92 V HB . 16126 1 1077 . 1 1 92 92 VAL HG11 H 1 0.655 0.010 . . . . . 92 V QG1 . 16126 1 1078 . 1 1 92 92 VAL HG12 H 1 0.655 0.010 . . . . . 92 V QG1 . 16126 1 1079 . 1 1 92 92 VAL HG13 H 1 0.655 0.010 . . . . . 92 V QG1 . 16126 1 1080 . 1 1 92 92 VAL HG21 H 1 0.727 0.004 . . . . . 92 V QG2 . 16126 1 1081 . 1 1 92 92 VAL HG22 H 1 0.727 0.004 . . . . . 92 V QG2 . 16126 1 1082 . 1 1 92 92 VAL HG23 H 1 0.727 0.004 . . . . . 92 V QG2 . 16126 1 1083 . 1 1 92 92 VAL C C 13 176.954 0.019 . 1 . . . 92 V C . 16126 1 1084 . 1 1 92 92 VAL CA C 13 59.083 0.049 . 1 . . . 92 V CA . 16126 1 1085 . 1 1 92 92 VAL CB C 13 35.602 0.037 . 1 . . . 92 V CB . 16126 1 1086 . 1 1 92 92 VAL CG1 C 13 19.878 0.030 . 2 . . . 92 V CG1 . 16126 1 1087 . 1 1 92 92 VAL CG2 C 13 21.011 0.062 . 2 . . . 92 V CG2 . 16126 1 1088 . 1 1 92 92 VAL N N 15 113.901 0.019 . 1 . . . 92 V N . 16126 1 1089 . 1 1 93 93 CYS H H 1 9.086 0.004 . 1 . . . 93 C H . 16126 1 1090 . 1 1 93 93 CYS HA H 1 4.118 0.009 . 1 . . . 93 C HA . 16126 1 1091 . 1 1 93 93 CYS HB2 H 1 2.983 0.010 . 2 . . . 93 C QB . 16126 1 1092 . 1 1 93 93 CYS HB3 H 1 2.983 0.010 . 2 . . . 93 C QB . 16126 1 1093 . 1 1 93 93 CYS C C 13 173.477 0.016 . 1 . . . 93 C C . 16126 1 1094 . 1 1 93 93 CYS CA C 13 60.511 0.109 . 1 . . . 93 C CA . 16126 1 1095 . 1 1 93 93 CYS CB C 13 31.124 0.076 . 1 . . . 93 C CB . 16126 1 1096 . 1 1 93 93 CYS N N 15 126.248 0.026 . 1 . . . 93 C N . 16126 1 1097 . 1 1 94 94 GLU H H 1 5.667 0.008 . 1 . . . 94 E H . 16126 1 1098 . 1 1 94 94 GLU HA H 1 4.073 0.008 . 1 . . . 94 E HA . 16126 1 1099 . 1 1 94 94 GLU HB2 H 1 1.727 0.007 . 2 . . . 94 E HB2 . 16126 1 1100 . 1 1 94 94 GLU HB3 H 1 1.587 0.004 . 2 . . . 94 E HB3 . 16126 1 1101 . 1 1 94 94 GLU HG2 H 1 1.030 0.006 . 2 . . . 94 E HG2 . 16126 1 1102 . 1 1 94 94 GLU HG3 H 1 1.653 0.006 . 2 . . . 94 E HG3 . 16126 1 1103 . 1 1 94 94 GLU C C 13 176.973 0.018 . 1 . . . 94 E C . 16126 1 1104 . 1 1 94 94 GLU CA C 13 57.434 0.069 . 1 . . . 94 E CA . 16126 1 1105 . 1 1 94 94 GLU CB C 13 28.813 0.017 . 1 . . . 94 E CB . 16126 1 1106 . 1 1 94 94 GLU CG C 13 34.066 0.079 . 1 . . . 94 E CG . 16126 1 1107 . 1 1 94 94 GLU N N 15 126.541 0.046 . 1 . . . 94 E N . 16126 1 1108 . 1 1 95 95 LYS H H 1 9.002 0.013 . 1 . . . 95 K H . 16126 1 1109 . 1 1 95 95 LYS HA H 1 4.076 0.006 . 1 . . . 95 K HA . 16126 1 1110 . 1 1 95 95 LYS HB2 H 1 1.502 0.007 . 2 . . . 95 K HB2 . 16126 1 1111 . 1 1 95 95 LYS HB3 H 1 0.870 0.010 . 2 . . . 95 K HB3 . 16126 1 1112 . 1 1 95 95 LYS HD2 H 1 1.353 0.009 . 2 . . . 95 K HD2 . 16126 1 1113 . 1 1 95 95 LYS HD3 H 1 1.104 0.006 . 2 . . . 95 K HD3 . 16126 1 1114 . 1 1 95 95 LYS HE2 H 1 2.655 0.006 . 2 . . . 95 K QE . 16126 1 1115 . 1 1 95 95 LYS HE3 H 1 2.655 0.006 . 2 . . . 95 K QE . 16126 1 1116 . 1 1 95 95 LYS HG2 H 1 0.785 0.013 . 2 . . . 95 K HG2 . 16126 1 1117 . 1 1 95 95 LYS HG3 H 1 0.722 0.007 . 2 . . . 95 K HG3 . 16126 1 1118 . 1 1 95 95 LYS C C 13 174.890 0.020 . 1 . . . 95 K C . 16126 1 1119 . 1 1 95 95 LYS CA C 13 57.782 0.103 . 1 . . . 95 K CA . 16126 1 1120 . 1 1 95 95 LYS CB C 13 34.056 0.050 . 1 . . . 95 K CB . 16126 1 1121 . 1 1 95 95 LYS CD C 13 28.687 0.051 . 1 . . . 95 K CD . 16126 1 1122 . 1 1 95 95 LYS CE C 13 41.917 0.026 . 1 . . . 95 K CE . 16126 1 1123 . 1 1 95 95 LYS CG C 13 24.721 0.033 . 1 . . . 95 K CG . 16126 1 1124 . 1 1 95 95 LYS N N 15 123.753 0.024 . 1 . . . 95 K N . 16126 1 1125 . 1 1 96 96 CYS H H 1 9.063 0.005 . 1 . . . 96 C H . 16126 1 1126 . 1 1 96 96 CYS HA H 1 4.755 0.014 . 1 . . . 96 C HA . 16126 1 1127 . 1 1 96 96 CYS HB2 H 1 2.548 0.009 . 2 . . . 96 C HB2 . 16126 1 1128 . 1 1 96 96 CYS HB3 H 1 3.163 0.007 . 2 . . . 96 C HB3 . 16126 1 1129 . 1 1 96 96 CYS C C 13 174.775 0.012 . 1 . . . 96 C C . 16126 1 1130 . 1 1 96 96 CYS CA C 13 58.756 0.066 . 1 . . . 96 C CA . 16126 1 1131 . 1 1 96 96 CYS CB C 13 32.066 0.057 . 1 . . . 96 C CB . 16126 1 1132 . 1 1 96 96 CYS N N 15 120.699 0.031 . 1 . . . 96 C N . 16126 1 1133 . 1 1 97 97 HIS H H 1 7.541 0.010 . 1 . . . 97 H H . 16126 1 1134 . 1 1 97 97 HIS HA H 1 4.474 0.009 . 1 . . . 97 H HA . 16126 1 1135 . 1 1 97 97 HIS HB2 H 1 3.502 0.010 . 2 . . . 97 H HB2 . 16126 1 1136 . 1 1 97 97 HIS HB3 H 1 3.335 0.013 . 2 . . . 97 H HB3 . 16126 1 1137 . 1 1 97 97 HIS HD2 H 1 6.960 0.017 . 1 . . . 97 H HD2 . 16126 1 1138 . 1 1 97 97 HIS HE1 H 1 8.013 0.008 . 1 . . . 97 H HE1 . 16126 1 1139 . 1 1 97 97 HIS C C 13 178.193 0.023 . 1 . . . 97 H C . 16126 1 1140 . 1 1 97 97 HIS CA C 13 57.481 0.068 . 1 . . . 97 H CA . 16126 1 1141 . 1 1 97 97 HIS CB C 13 27.126 0.165 . 1 . . . 97 H CB . 16126 1 1142 . 1 1 97 97 HIS CD2 C 13 119.175 0.000 . 1 . . . 97 H CD2 . 16126 1 1143 . 1 1 97 97 HIS CE1 C 13 137.026 0.000 . 1 . . . 97 H CE1 . 16126 1 1144 . 1 1 97 97 HIS N N 15 116.676 0.086 . 1 . . . 97 H N . 16126 1 1145 . 1 1 97 97 HIS ND1 N 15 201.333 0.000 . 1 . . . 97 H ND1 . 16126 1 1146 . 1 1 97 97 HIS NE2 N 15 177.533 0.003 . 1 . . . 97 H NE2 . 16126 1 1147 . 1 1 98 98 SER H H 1 8.775 0.006 . 1 . . . 98 S H . 16126 1 1148 . 1 1 98 98 SER HA H 1 4.322 0.009 . 1 . . . 98 S HA . 16126 1 1149 . 1 1 98 98 SER HB2 H 1 3.976 0.012 . 2 . . . 98 S QB . 16126 1 1150 . 1 1 98 98 SER HB3 H 1 3.976 0.012 . 2 . . . 98 S QB . 16126 1 1151 . 1 1 98 98 SER C C 13 176.432 0.010 . 1 . . . 98 S C . 16126 1 1152 . 1 1 98 98 SER CA C 13 58.923 0.064 . 1 . . . 98 S CA . 16126 1 1153 . 1 1 98 98 SER CB C 13 64.790 0.104 . 1 . . . 98 S CB . 16126 1 1154 . 1 1 98 98 SER N N 15 116.989 0.020 . 1 . . . 98 S N . 16126 1 1155 . 1 1 99 99 LYS H H 1 8.567 0.006 . 1 . . . 99 K H . 16126 1 1156 . 1 1 99 99 LYS HA H 1 4.935 0.010 . 1 . . . 99 K HA . 16126 1 1157 . 1 1 99 99 LYS HB2 H 1 2.178 0.006 . 2 . . . 99 K HB2 . 16126 1 1158 . 1 1 99 99 LYS HB3 H 1 1.762 0.010 . 2 . . . 99 K HB3 . 16126 1 1159 . 1 1 99 99 LYS HD2 H 1 1.745 0.008 . 2 . . . 99 K QD . 16126 1 1160 . 1 1 99 99 LYS HD3 H 1 1.745 0.008 . 2 . . . 99 K QD . 16126 1 1161 . 1 1 99 99 LYS HE2 H 1 3.038 0.009 . 2 . . . 99 K QE . 16126 1 1162 . 1 1 99 99 LYS HE3 H 1 3.038 0.009 . 2 . . . 99 K QE . 16126 1 1163 . 1 1 99 99 LYS HG2 H 1 1.549 0.010 . 2 . . . 99 K HG2 . 16126 1 1164 . 1 1 99 99 LYS HG3 H 1 1.627 0.004 . 2 . . . 99 K HG3 . 16126 1 1165 . 1 1 99 99 LYS C C 13 173.648 0.008 . 1 . . . 99 K C . 16126 1 1166 . 1 1 99 99 LYS CA C 13 56.417 0.108 . 1 . . . 99 K CA . 16126 1 1167 . 1 1 99 99 LYS CB C 13 32.366 0.055 . 1 . . . 99 K CB . 16126 1 1168 . 1 1 99 99 LYS CD C 13 29.214 0.090 . 1 . . . 99 K CD . 16126 1 1169 . 1 1 99 99 LYS CE C 13 42.159 0.017 . 1 . . . 99 K CE . 16126 1 1170 . 1 1 99 99 LYS CG C 13 25.402 0.151 . 1 . . . 99 K CG . 16126 1 1171 . 1 1 99 99 LYS N N 15 122.510 0.051 . 1 . . . 99 K N . 16126 1 1172 . 1 1 100 100 ASN H H 1 9.426 0.005 . 1 . . . 100 N H . 16126 1 1173 . 1 1 100 100 ASN HA H 1 4.916 0.009 . 1 . . . 100 N HA . 16126 1 1174 . 1 1 100 100 ASN HB2 H 1 2.621 0.006 . 2 . . . 100 N HB2 . 16126 1 1175 . 1 1 100 100 ASN HB3 H 1 2.845 0.005 . 2 . . . 100 N HB3 . 16126 1 1176 . 1 1 100 100 ASN HD21 H 1 6.836 0.012 . 2 . . . 100 N HD21 . 16126 1 1177 . 1 1 100 100 ASN HD22 H 1 8.131 0.003 . 2 . . . 100 N HD22 . 16126 1 1178 . 1 1 100 100 ASN C C 13 178.498 0.006 . 1 . . . 100 N C . 16126 1 1179 . 1 1 100 100 ASN CA C 13 51.999 0.081 . 1 . . . 100 N CA . 16126 1 1180 . 1 1 100 100 ASN CB C 13 36.539 0.044 . 1 . . . 100 N CB . 16126 1 1181 . 1 1 100 100 ASN N N 15 124.489 0.045 . 1 . . . 100 N N . 16126 1 1182 . 1 1 100 100 ASN ND2 N 15 114.092 0.018 . 1 . . . 100 N ND2 . 16126 1 1183 . 1 1 101 101 VAL H H 1 7.627 0.008 . 1 . . . 101 V H . 16126 1 1184 . 1 1 101 101 VAL HA H 1 5.329 0.009 . 1 . . . 101 V HA . 16126 1 1185 . 1 1 101 101 VAL HB H 1 1.826 0.008 . 1 . . . 101 V HB . 16126 1 1186 . 1 1 101 101 VAL HG11 H 1 0.815 0.006 . . . . . 101 V QG1 . 16126 1 1187 . 1 1 101 101 VAL HG12 H 1 0.815 0.006 . . . . . 101 V QG1 . 16126 1 1188 . 1 1 101 101 VAL HG13 H 1 0.815 0.006 . . . . . 101 V QG1 . 16126 1 1189 . 1 1 101 101 VAL HG21 H 1 0.720 0.006 . . . . . 101 V QG2 . 16126 1 1190 . 1 1 101 101 VAL HG22 H 1 0.720 0.006 . . . . . 101 V QG2 . 16126 1 1191 . 1 1 101 101 VAL HG23 H 1 0.720 0.006 . . . . . 101 V QG2 . 16126 1 1192 . 1 1 101 101 VAL C C 13 175.484 0.003 . 1 . . . 101 V C . 16126 1 1193 . 1 1 101 101 VAL CA C 13 58.253 0.035 . 1 . . . 101 V CA . 16126 1 1194 . 1 1 101 101 VAL CB C 13 34.692 0.049 . 1 . . . 101 V CB . 16126 1 1195 . 1 1 101 101 VAL CG1 C 13 21.646 0.035 . 2 . . . 101 V CG1 . 16126 1 1196 . 1 1 101 101 VAL CG2 C 13 19.054 0.051 . 2 . . . 101 V CG2 . 16126 1 1197 . 1 1 101 101 VAL N N 15 112.585 0.039 . 1 . . . 101 V N . 16126 1 1198 . 1 1 102 102 ILE H H 1 9.032 0.012 . 1 . . . 102 I H . 16126 1 1199 . 1 1 102 102 ILE HA H 1 4.671 0.008 . 1 . . . 102 I HA . 16126 1 1200 . 1 1 102 102 ILE HB H 1 1.802 0.007 . 1 . . . 102 I HB . 16126 1 1201 . 1 1 102 102 ILE HD11 H 1 0.793 0.006 . . . . . 102 I QD1 . 16126 1 1202 . 1 1 102 102 ILE HD12 H 1 0.793 0.006 . . . . . 102 I QD1 . 16126 1 1203 . 1 1 102 102 ILE HD13 H 1 0.793 0.006 . . . . . 102 I QD1 . 16126 1 1204 . 1 1 102 102 ILE HG12 H 1 1.437 0.005 . 2 . . . 102 I HG12 . 16126 1 1205 . 1 1 102 102 ILE HG13 H 1 1.052 0.010 . 2 . . . 102 I HG13 . 16126 1 1206 . 1 1 102 102 ILE HG21 H 1 0.864 0.003 . . . . . 102 I QG2 . 16126 1 1207 . 1 1 102 102 ILE HG22 H 1 0.864 0.003 . . . . . 102 I QG2 . 16126 1 1208 . 1 1 102 102 ILE HG23 H 1 0.864 0.003 . . . . . 102 I QG2 . 16126 1 1209 . 1 1 102 102 ILE C C 13 177.283 0.006 . 1 . . . 102 I C . 16126 1 1210 . 1 1 102 102 ILE CA C 13 58.979 0.054 . 1 . . . 102 I CA . 16126 1 1211 . 1 1 102 102 ILE CB C 13 41.970 0.035 . 1 . . . 102 I CB . 16126 1 1212 . 1 1 102 102 ILE CD1 C 13 13.726 0.026 . 1 . . . 102 I CD1 . 16126 1 1213 . 1 1 102 102 ILE CG1 C 13 26.660 0.050 . 1 . . . 102 I CG1 . 16126 1 1214 . 1 1 102 102 ILE CG2 C 13 17.998 0.081 . 1 . . . 102 I CG2 . 16126 1 1215 . 1 1 102 102 ILE N N 15 119.819 0.038 . 1 . . . 102 I N . 16126 1 1216 . 1 1 103 103 ILE H H 1 8.364 0.005 . 1 . . . 103 I H . 16126 1 1217 . 1 1 103 103 ILE HA H 1 4.527 0.008 . 1 . . . 103 I HA . 16126 1 1218 . 1 1 103 103 ILE HB H 1 1.639 0.005 . 1 . . . 103 I HB . 16126 1 1219 . 1 1 103 103 ILE HD11 H 1 0.824 0.009 . . . . . 103 I QD1 . 16126 1 1220 . 1 1 103 103 ILE HD12 H 1 0.824 0.009 . . . . . 103 I QD1 . 16126 1 1221 . 1 1 103 103 ILE HD13 H 1 0.824 0.009 . . . . . 103 I QD1 . 16126 1 1222 . 1 1 103 103 ILE HG12 H 1 1.024 0.006 . 2 . . . 103 I HG12 . 16126 1 1223 . 1 1 103 103 ILE HG13 H 1 1.439 0.006 . 2 . . . 103 I HG13 . 16126 1 1224 . 1 1 103 103 ILE HG21 H 1 0.790 0.004 . . . . . 103 I QG2 . 16126 1 1225 . 1 1 103 103 ILE HG22 H 1 0.790 0.004 . . . . . 103 I QG2 . 16126 1 1226 . 1 1 103 103 ILE HG23 H 1 0.790 0.004 . . . . . 103 I QG2 . 16126 1 1227 . 1 1 103 103 ILE C C 13 174.186 0.002 . 1 . . . 103 I C . 16126 1 1228 . 1 1 103 103 ILE CA C 13 61.366 0.051 . 1 . . . 103 I CA . 16126 1 1229 . 1 1 103 103 ILE CB C 13 38.577 0.047 . 1 . . . 103 I CB . 16126 1 1230 . 1 1 103 103 ILE CD1 C 13 13.903 0.094 . 1 . . . 103 I CD1 . 16126 1 1231 . 1 1 103 103 ILE CG1 C 13 26.726 0.076 . 1 . . . 103 I CG1 . 16126 1 1232 . 1 1 103 103 ILE CG2 C 13 18.082 0.024 . 1 . . . 103 I CG2 . 16126 1 1233 . 1 1 103 103 ILE N N 15 123.325 0.043 . 1 . . . 103 I N . 16126 1 1234 . 1 1 104 104 THR H H 1 8.796 0.008 . 1 . . . 104 T H . 16126 1 1235 . 1 1 104 104 THR HA H 1 4.260 0.009 . 1 . . . 104 T HA . 16126 1 1236 . 1 1 104 104 THR HB H 1 4.177 0.006 . 1 . . . 104 T HB . 16126 1 1237 . 1 1 104 104 THR HG21 H 1 1.091 0.004 . . . . . 104 T QG2 . 16126 1 1238 . 1 1 104 104 THR HG22 H 1 1.091 0.004 . . . . . 104 T QG2 . 16126 1 1239 . 1 1 104 104 THR HG23 H 1 1.091 0.004 . . . . . 104 T QG2 . 16126 1 1240 . 1 1 104 104 THR C C 13 176.317 0.030 . 1 . . . 104 T C . 16126 1 1241 . 1 1 104 104 THR CA C 13 62.708 0.214 . 1 . . . 104 T CA . 16126 1 1242 . 1 1 104 104 THR CB C 13 68.431 0.055 . 1 . . . 104 T CB . 16126 1 1243 . 1 1 104 104 THR CG2 C 13 23.709 0.041 . 1 . . . 104 T CG2 . 16126 1 1244 . 1 1 104 104 THR N N 15 120.825 0.046 . 1 . . . 104 T N . 16126 1 1245 . 1 1 105 105 GLN H H 1 7.705 0.009 . 1 . . . 105 Q H . 16126 1 1246 . 1 1 105 105 GLN HA H 1 4.482 0.010 . 1 . . . 105 Q HA . 16126 1 1247 . 1 1 105 105 GLN HB2 H 1 2.142 0.010 . 2 . . . 105 Q HB2 . 16126 1 1248 . 1 1 105 105 GLN HB3 H 1 1.774 0.010 . 2 . . . 105 Q HB3 . 16126 1 1249 . 1 1 105 105 GLN HE21 H 1 7.852 0.003 . 2 . . . 105 Q HE21 . 16126 1 1250 . 1 1 105 105 GLN HE22 H 1 6.567 0.002 . 2 . . . 105 Q HE22 . 16126 1 1251 . 1 1 105 105 GLN HG2 H 1 2.196 0.006 . 2 . . . 105 Q QG . 16126 1 1252 . 1 1 105 105 GLN HG3 H 1 2.196 0.006 . 2 . . . 105 Q QG . 16126 1 1253 . 1 1 105 105 GLN C C 13 177.316 0.016 . 1 . . . 105 Q C . 16126 1 1254 . 1 1 105 105 GLN CA C 13 55.621 0.044 . 1 . . . 105 Q CA . 16126 1 1255 . 1 1 105 105 GLN CB C 13 31.897 0.043 . 1 . . . 105 Q CB . 16126 1 1256 . 1 1 105 105 GLN CG C 13 33.460 0.049 . 1 . . . 105 Q CG . 16126 1 1257 . 1 1 105 105 GLN N N 15 118.599 0.048 . 1 . . . 105 Q N . 16126 1 1258 . 1 1 105 105 GLN NE2 N 15 111.747 0.020 . 1 . . . 105 Q NE2 . 16126 1 1259 . 1 1 106 106 GLY H H 1 9.091 0.009 . 1 . . . 106 G H . 16126 1 1260 . 1 1 106 106 GLY HA2 H 1 3.472 0.008 . 2 . . . 106 G HA2 . 16126 1 1261 . 1 1 106 106 GLY HA3 H 1 4.255 0.009 . 2 . . . 106 G HA3 . 16126 1 1262 . 1 1 106 106 GLY C C 13 178.226 0.020 . 1 . . . 106 G C . 16126 1 1263 . 1 1 106 106 GLY CA C 13 45.497 0.052 . 1 . . . 106 G CA . 16126 1 1264 . 1 1 106 106 GLY N N 15 106.938 0.051 . 1 . . . 106 G N . 16126 1 1265 . 1 1 107 107 ASN H H 1 8.542 0.006 . 1 . . . 107 N H . 16126 1 1266 . 1 1 107 107 ASN HA H 1 4.670 0.009 . 1 . . . 107 N HA . 16126 1 1267 . 1 1 107 107 ASN HB2 H 1 2.577 0.008 . 2 . . . 107 N HB2 . 16126 1 1268 . 1 1 107 107 ASN HB3 H 1 2.772 0.007 . 2 . . . 107 N HB3 . 16126 1 1269 . 1 1 107 107 ASN HD21 H 1 7.562 0.006 . 2 . . . 107 N HD21 . 16126 1 1270 . 1 1 107 107 ASN HD22 H 1 6.706 0.003 . 2 . . . 107 N HD22 . 16126 1 1271 . 1 1 107 107 ASN C C 13 176.917 0.007 . 1 . . . 107 N C . 16126 1 1272 . 1 1 107 107 ASN CA C 13 52.697 0.106 . 1 . . . 107 N CA . 16126 1 1273 . 1 1 107 107 ASN CB C 13 39.745 0.064 . 1 . . . 107 N CB . 16126 1 1274 . 1 1 107 107 ASN N N 15 117.838 0.059 . 1 . . . 107 N N . 16126 1 1275 . 1 1 107 107 ASN ND2 N 15 111.124 0.025 . 1 . . . 107 N ND2 . 16126 1 1276 . 1 1 108 108 GLU H H 1 8.050 0.003 . 1 . . . 108 E H . 16126 1 1277 . 1 1 108 108 GLU HA H 1 4.638 0.009 . 1 . . . 108 E HA . 16126 1 1278 . 1 1 108 108 GLU HB2 H 1 2.094 0.005 . 2 . . . 108 E HB2 . 16126 1 1279 . 1 1 108 108 GLU HB3 H 1 1.898 0.011 . 2 . . . 108 E HB3 . 16126 1 1280 . 1 1 108 108 GLU HG2 H 1 2.196 0.008 . 2 . . . 108 E QG . 16126 1 1281 . 1 1 108 108 GLU HG3 H 1 2.196 0.008 . 2 . . . 108 E QG . 16126 1 1282 . 1 1 108 108 GLU C C 13 176.463 0.007 . 1 . . . 108 E C . 16126 1 1283 . 1 1 108 108 GLU CA C 13 55.693 0.064 . 1 . . . 108 E CA . 16126 1 1284 . 1 1 108 108 GLU CB C 13 32.643 0.132 . 1 . . . 108 E CB . 16126 1 1285 . 1 1 108 108 GLU CG C 13 35.837 0.016 . 1 . . . 108 E CG . 16126 1 1286 . 1 1 108 108 GLU N N 15 118.542 0.047 . 1 . . . 108 E N . 16126 1 1287 . 1 1 109 109 MET H H 1 8.431 0.009 . 1 . . . 109 M H . 16126 1 1288 . 1 1 109 109 MET HA H 1 5.236 0.009 . 1 . . . 109 M HA . 16126 1 1289 . 1 1 109 109 MET HB2 H 1 1.787 0.007 . 2 . . . 109 M HB2 . 16126 1 1290 . 1 1 109 109 MET HB3 H 1 1.989 0.003 . 2 . . . 109 M HB3 . 16126 1 1291 . 1 1 109 109 MET HE1 H 1 1.866 0.028 . . . . . 109 M QE . 16126 1 1292 . 1 1 109 109 MET HE2 H 1 1.866 0.028 . . . . . 109 M QE . 16126 1 1293 . 1 1 109 109 MET HE3 H 1 1.866 0.028 . . . . . 109 M QE . 16126 1 1294 . 1 1 109 109 MET HG2 H 1 2.185 0.006 . 2 . . . 109 M HG2 . 16126 1 1295 . 1 1 109 109 MET HG3 H 1 2.324 0.007 . 2 . . . 109 M HG3 . 16126 1 1296 . 1 1 109 109 MET C C 13 176.443 0.023 . 1 . . . 109 M C . 16126 1 1297 . 1 1 109 109 MET CA C 13 54.801 0.069 . 1 . . . 109 M CA . 16126 1 1298 . 1 1 109 109 MET CB C 13 33.115 0.143 . 1 . . . 109 M CB . 16126 1 1299 . 1 1 109 109 MET CE C 13 17.380 0.074 . 1 . . . 109 M CE . 16126 1 1300 . 1 1 109 109 MET CG C 13 31.757 0.078 . 1 . . . 109 M CG . 16126 1 1301 . 1 1 109 109 MET N N 15 121.401 0.031 . 1 . . . 109 M N . 16126 1 1302 . 1 1 110 110 ARG H H 1 9.166 0.006 . 1 . . . 110 R H . 16126 1 1303 . 1 1 110 110 ARG HA H 1 4.771 0.009 . 1 . . . 110 R HA . 16126 1 1304 . 1 1 110 110 ARG HB2 H 1 1.695 0.010 . 2 . . . 110 R QB . 16126 1 1305 . 1 1 110 110 ARG HB3 H 1 1.695 0.010 . 2 . . . 110 R QB . 16126 1 1306 . 1 1 110 110 ARG HD2 H 1 3.093 0.006 . 2 . . . 110 R QD . 16126 1 1307 . 1 1 110 110 ARG HD3 H 1 3.093 0.006 . 2 . . . 110 R QD . 16126 1 1308 . 1 1 110 110 ARG HE H 1 8.803 0.000 . 1 . . . 110 R HE . 16126 1 1309 . 1 1 110 110 ARG HG2 H 1 1.489 0.004 . 2 . . . 110 R QG . 16126 1 1310 . 1 1 110 110 ARG HG3 H 1 1.489 0.004 . 2 . . . 110 R QG . 16126 1 1311 . 1 1 110 110 ARG C C 13 177.215 0.032 . 1 . . . 110 R C . 16126 1 1312 . 1 1 110 110 ARG CA C 13 54.826 0.059 . 1 . . . 110 R CA . 16126 1 1313 . 1 1 110 110 ARG CB C 13 33.474 0.026 . 1 . . . 110 R CB . 16126 1 1314 . 1 1 110 110 ARG CD C 13 43.302 0.000 . 1 . . . 110 R CD . 16126 1 1315 . 1 1 110 110 ARG CG C 13 27.562 0.000 . 1 . . . 110 R CG . 16126 1 1316 . 1 1 110 110 ARG N N 15 123.271 0.058 . 1 . . . 110 R N . 16126 1 1317 . 1 1 110 110 ARG NE N 15 85.801 0.000 . 1 . . . 110 R NE . 16126 1 1318 . 1 1 111 111 LEU H H 1 8.874 0.005 . 1 . . . 111 L H . 16126 1 1319 . 1 1 111 111 LEU HA H 1 4.335 0.012 . 1 . . . 111 L HA . 16126 1 1320 . 1 1 111 111 LEU HB2 H 1 1.685 0.004 . 2 . . . 111 L HB2 . 16126 1 1321 . 1 1 111 111 LEU HB3 H 1 1.563 0.004 . 2 . . . 111 L HB3 . 16126 1 1322 . 1 1 111 111 LEU HD11 H 1 0.917 0.004 . . . . . 111 L QD1 . 16126 1 1323 . 1 1 111 111 LEU HD12 H 1 0.917 0.004 . . . . . 111 L QD1 . 16126 1 1324 . 1 1 111 111 LEU HD13 H 1 0.917 0.004 . . . . . 111 L QD1 . 16126 1 1325 . 1 1 111 111 LEU HD21 H 1 0.857 0.004 . . . . . 111 L QD2 . 16126 1 1326 . 1 1 111 111 LEU HD22 H 1 0.857 0.004 . . . . . 111 L QD2 . 16126 1 1327 . 1 1 111 111 LEU HD23 H 1 0.857 0.004 . . . . . 111 L QD2 . 16126 1 1328 . 1 1 111 111 LEU HG H 1 1.617 0.003 . 1 . . . 111 L HG . 16126 1 1329 . 1 1 111 111 LEU C C 13 175.976 0.000 . 1 . . . 111 L C . 16126 1 1330 . 1 1 111 111 LEU CA C 13 55.633 0.012 . 1 . . . 111 L CA . 16126 1 1331 . 1 1 111 111 LEU CB C 13 42.413 0.000 . 1 . . . 111 L CB . 16126 1 1332 . 1 1 111 111 LEU CD1 C 13 23.585 0.115 . 2 . . . 111 L CD1 . 16126 1 1333 . 1 1 111 111 LEU CD2 C 13 23.484 0.123 . 2 . . . 111 L CD2 . 16126 1 1334 . 1 1 111 111 LEU CG C 13 27.466 0.327 . 1 . . . 111 L CG . 16126 1 1335 . 1 1 111 111 LEU N N 15 125.212 0.025 . 1 . . . 111 L N . 16126 1 1336 . 1 1 112 112 LEU HA H 1 4.432 0.008 . 1 . . . 112 L HA . 16126 1 1337 . 1 1 112 112 LEU HB2 H 1 1.465 0.014 . 2 . . . 112 L HB2 . 16126 1 1338 . 1 1 112 112 LEU HB3 H 1 1.310 0.003 . 2 . . . 112 L HB3 . 16126 1 1339 . 1 1 112 112 LEU HD11 H 1 0.738 0.006 . . . . . 112 L QD1 . 16126 1 1340 . 1 1 112 112 LEU HD12 H 1 0.738 0.006 . . . . . 112 L QD1 . 16126 1 1341 . 1 1 112 112 LEU HD13 H 1 0.738 0.006 . . . . . 112 L QD1 . 16126 1 1342 . 1 1 112 112 LEU HD21 H 1 0.639 0.003 . . . . . 112 L QD2 . 16126 1 1343 . 1 1 112 112 LEU HD22 H 1 0.639 0.003 . . . . . 112 L QD2 . 16126 1 1344 . 1 1 112 112 LEU HD23 H 1 0.639 0.003 . . . . . 112 L QD2 . 16126 1 1345 . 1 1 112 112 LEU HG H 1 1.499 0.004 . 1 . . . 112 L HG . 16126 1 1346 . 1 1 112 112 LEU C C 13 173.898 0.050 . 1 . . . 112 L C . 16126 1 1347 . 1 1 112 112 LEU CA C 13 56.230 0.028 . 1 . . . 112 L CA . 16126 1 1348 . 1 1 112 112 LEU CB C 13 42.688 0.024 . 1 . . . 112 L CB . 16126 1 1349 . 1 1 112 112 LEU CD1 C 13 22.250 0.044 . 2 . . . 112 L CD1 . 16126 1 1350 . 1 1 112 112 LEU CD2 C 13 24.976 0.035 . 2 . . . 112 L CD2 . 16126 1 1351 . 1 1 112 112 LEU CG C 13 27.030 0.034 . 1 . . . 112 L CG . 16126 1 1352 . 1 1 113 113 SER H H 1 7.895 0.005 . 1 . . . 113 S H . 16126 1 1353 . 1 1 113 113 SER HA H 1 4.509 0.016 . 1 . . . 113 S HA . 16126 1 1354 . 1 1 113 113 SER HB2 H 1 3.658 0.006 . 2 . . . 113 S HB2 . 16126 1 1355 . 1 1 113 113 SER HB3 H 1 3.704 0.002 . 2 . . . 113 S HB3 . 16126 1 1356 . 1 1 113 113 SER C C 13 180.240 0.008 . 1 . . . 113 S C . 16126 1 1357 . 1 1 113 113 SER CA C 13 58.129 0.119 . 1 . . . 113 S CA . 16126 1 1358 . 1 1 113 113 SER CB C 13 64.473 0.088 . 1 . . . 113 S CB . 16126 1 1359 . 1 1 113 113 SER N N 15 110.894 0.030 . 1 . . . 113 S N . 16126 1 1360 . 1 1 114 114 LEU H H 1 8.151 0.010 . 1 . . . 114 L H . 16126 1 1361 . 1 1 114 114 LEU HA H 1 5.086 0.013 . 1 . . . 114 L HA . 16126 1 1362 . 1 1 114 114 LEU HB2 H 1 1.575 0.010 . 2 . . . 114 L HB2 . 16126 1 1363 . 1 1 114 114 LEU HB3 H 1 1.330 0.007 . 2 . . . 114 L HB3 . 16126 1 1364 . 1 1 114 114 LEU HD11 H 1 0.805 0.010 . . . . . 114 L QD1 . 16126 1 1365 . 1 1 114 114 LEU HD12 H 1 0.805 0.010 . . . . . 114 L QD1 . 16126 1 1366 . 1 1 114 114 LEU HD13 H 1 0.805 0.010 . . . . . 114 L QD1 . 16126 1 1367 . 1 1 114 114 LEU HD21 H 1 1.107 0.008 . . . . . 114 L QD2 . 16126 1 1368 . 1 1 114 114 LEU HD22 H 1 1.107 0.008 . . . . . 114 L QD2 . 16126 1 1369 . 1 1 114 114 LEU HD23 H 1 1.107 0.008 . . . . . 114 L QD2 . 16126 1 1370 . 1 1 114 114 LEU HG H 1 1.528 0.009 . 1 . . . 114 L HG . 16126 1 1371 . 1 1 114 114 LEU C C 13 175.777 0.008 . 1 . . . 114 L C . 16126 1 1372 . 1 1 114 114 LEU CA C 13 53.830 0.046 . 1 . . . 114 L CA . 16126 1 1373 . 1 1 114 114 LEU CB C 13 46.471 0.050 . 1 . . . 114 L CB . 16126 1 1374 . 1 1 114 114 LEU CD1 C 13 26.493 0.041 . 2 . . . 114 L CD1 . 16126 1 1375 . 1 1 114 114 LEU CD2 C 13 26.996 0.038 . 2 . . . 114 L CD2 . 16126 1 1376 . 1 1 114 114 LEU CG C 13 26.773 0.000 . 1 . . . 114 L CG . 16126 1 1377 . 1 1 114 114 LEU N N 15 120.671 0.032 . 1 . . . 114 L N . 16126 1 1378 . 1 1 115 115 GLU H H 1 8.666 0.009 . 1 . . . 115 E H . 16126 1 1379 . 1 1 115 115 GLU HA H 1 4.823 0.017 . 1 . . . 115 E HA . 16126 1 1380 . 1 1 115 115 GLU HB2 H 1 1.875 0.003 . 2 . . . 115 E HB2 . 16126 1 1381 . 1 1 115 115 GLU HB3 H 1 2.136 0.006 . 2 . . . 115 E HB3 . 16126 1 1382 . 1 1 115 115 GLU HG2 H 1 2.188 0.003 . 2 . . . 115 E QG . 16126 1 1383 . 1 1 115 115 GLU HG3 H 1 2.188 0.003 . 2 . . . 115 E QG . 16126 1 1384 . 1 1 115 115 GLU C C 13 175.727 0.006 . 1 . . . 115 E C . 16126 1 1385 . 1 1 115 115 GLU CA C 13 55.127 0.091 . 1 . . . 115 E CA . 16126 1 1386 . 1 1 115 115 GLU CB C 13 31.063 0.049 . 1 . . . 115 E CB . 16126 1 1387 . 1 1 115 115 GLU CG C 13 36.574 0.000 . 1 . . . 115 E CG . 16126 1 1388 . 1 1 115 115 GLU N N 15 122.105 0.066 . 1 . . . 115 E N . 16126 1 1389 . 1 1 116 116 MET H H 1 9.159 0.010 . 1 . . . 116 M H . 16126 1 1390 . 1 1 116 116 MET HA H 1 4.989 0.018 . 1 . . . 116 M HA . 16126 1 1391 . 1 1 116 116 MET HB2 H 1 1.916 0.008 . 2 . . . 116 M HB2 . 16126 1 1392 . 1 1 116 116 MET HB3 H 1 2.058 0.005 . 2 . . . 116 M HB3 . 16126 1 1393 . 1 1 116 116 MET HE1 H 1 1.954 0.006 . . . . . 116 M QE . 16126 1 1394 . 1 1 116 116 MET HE2 H 1 1.954 0.006 . . . . . 116 M QE . 16126 1 1395 . 1 1 116 116 MET HE3 H 1 1.954 0.006 . . . . . 116 M QE . 16126 1 1396 . 1 1 116 116 MET HG2 H 1 2.391 0.010 . 2 . . . 116 M QG . 16126 1 1397 . 1 1 116 116 MET HG3 H 1 2.391 0.010 . 2 . . . 116 M QG . 16126 1 1398 . 1 1 116 116 MET C C 13 177.447 0.029 . 1 . . . 116 M C . 16126 1 1399 . 1 1 116 116 MET CA C 13 54.669 0.068 . 1 . . . 116 M CA . 16126 1 1400 . 1 1 116 116 MET CB C 13 36.107 0.086 . 1 . . . 116 M CB . 16126 1 1401 . 1 1 116 116 MET CE C 13 17.690 0.026 . 1 . . . 116 M CE . 16126 1 1402 . 1 1 116 116 MET CG C 13 32.645 0.055 . 1 . . . 116 M CG . 16126 1 1403 . 1 1 116 116 MET N N 15 123.947 0.036 . 1 . . . 116 M N . 16126 1 1404 . 1 1 117 117 LEU H H 1 8.573 0.004 . 1 . . . 117 L H . 16126 1 1405 . 1 1 117 117 LEU HA H 1 4.670 0.010 . 1 . . . 117 L HA . 16126 1 1406 . 1 1 117 117 LEU HB2 H 1 1.654 0.007 . 2 . . . 117 L HB2 . 16126 1 1407 . 1 1 117 117 LEU HB3 H 1 1.423 0.008 . 2 . . . 117 L HB3 . 16126 1 1408 . 1 1 117 117 LEU HD11 H 1 0.915 0.005 . . . . . 117 L QD1 . 16126 1 1409 . 1 1 117 117 LEU HD12 H 1 0.915 0.005 . . . . . 117 L QD1 . 16126 1 1410 . 1 1 117 117 LEU HD13 H 1 0.915 0.005 . . . . . 117 L QD1 . 16126 1 1411 . 1 1 117 117 LEU HG H 1 1.498 0.005 . 1 . . . 117 L HG . 16126 1 1412 . 1 1 117 117 LEU C C 13 175.990 0.019 . 1 . . . 117 L C . 16126 1 1413 . 1 1 117 117 LEU CA C 13 54.549 0.175 . 1 . . . 117 L CA . 16126 1 1414 . 1 1 117 117 LEU CB C 13 44.045 0.052 . 1 . . . 117 L CB . 16126 1 1415 . 1 1 117 117 LEU CD1 C 13 24.752 0.137 . 2 . . . 117 L CD1 . 16126 1 1416 . 1 1 117 117 LEU CG C 13 27.273 0.091 . 1 . . . 117 L CG . 16126 1 1417 . 1 1 117 117 LEU N N 15 122.478 0.065 . 1 . . . 117 L N . 16126 1 1418 . 1 1 118 118 ALA H H 1 8.714 0.009 . 1 . . . 118 A H . 16126 1 1419 . 1 1 118 118 ALA HA H 1 4.604 0.012 . 1 . . . 118 A HA . 16126 1 1420 . 1 1 118 118 ALA HB1 H 1 1.447 0.003 . . . . . 118 A QB . 16126 1 1421 . 1 1 118 118 ALA HB2 H 1 1.447 0.003 . . . . . 118 A QB . 16126 1 1422 . 1 1 118 118 ALA HB3 H 1 1.447 0.003 . . . . . 118 A QB . 16126 1 1423 . 1 1 118 118 ALA C C 13 175.279 0.007 . 1 . . . 118 A C . 16126 1 1424 . 1 1 118 118 ALA CA C 13 52.155 0.058 . 1 . . . 118 A CA . 16126 1 1425 . 1 1 118 118 ALA CB C 13 20.444 0.196 . 1 . . . 118 A CB . 16126 1 1426 . 1 1 118 118 ALA N N 15 127.701 0.063 . 1 . . . 118 A N . 16126 1 1427 . 1 1 119 119 GLU H H 1 8.124 0.010 . 1 . . . 119 E H . 16126 1 1428 . 1 1 119 119 GLU HA H 1 4.126 0.005 . 1 . . . 119 E HA . 16126 1 1429 . 1 1 119 119 GLU HB2 H 1 2.039 0.005 . 2 . . . 119 E HB2 . 16126 1 1430 . 1 1 119 119 GLU HB3 H 1 1.894 0.004 . 2 . . . 119 E HB3 . 16126 1 1431 . 1 1 119 119 GLU HG2 H 1 2.183 0.005 . 2 . . . 119 E QG . 16126 1 1432 . 1 1 119 119 GLU HG3 H 1 2.183 0.005 . 2 . . . 119 E QG . 16126 1 1433 . 1 1 119 119 GLU C C 13 170.654 0.000 . 1 . . . 119 E C . 16126 1 1434 . 1 1 119 119 GLU CA C 13 58.085 0.060 . 1 . . . 119 E CA . 16126 1 1435 . 1 1 119 119 GLU CB C 13 31.344 0.088 . 1 . . . 119 E CB . 16126 1 1436 . 1 1 119 119 GLU CG C 13 36.649 0.049 . 1 . . . 119 E CG . 16126 1 1437 . 1 1 119 119 GLU N N 15 125.027 0.071 . 1 . . . 119 E N . 16126 1 stop_ save_