data_28103 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28103 _Entry.Title ; Backbone assignments of reduced BpsDsbA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-22 _Entry.Accession_date 2020-03-22 _Entry.Last_release_date 2020-03-23 _Entry.Original_release_date 2020-03-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Biswaranjan Mohanty . . . . 28103 2 Stefan Nebl . . . . 28103 3 Martin Scanlon . J. . . 28103 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Monash University' . 28103 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28103 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 583 28103 '15N chemical shifts' 181 28103 '1H chemical shifts' 181 28103 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-07-16 . original BMRB . 28103 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28102 'oxidized BpsDsbA' 28103 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28103 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32761504 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR fragment screening reveals a novel small molecule binding site near the catalytic surface of the disulfide-dithiol oxidoreductase enzyme DsbA from Burkholderia pseudomallei ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 74 _Citation.Journal_issue 10-11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-5001 _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 595 _Citation.Page_last 611 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Stefan Nebl S. . . . 28103 1 2 Wesam Alwan W. S. . . 28103 1 3 Martin Williams M. L. . . 28103 1 4 Gaurav Sharma G. . . . 28103 1 5 Ashley Taylor A. . . . 28103 1 6 Bradley Doak B. C. . . 28103 1 7 Karyn Wilde K. L. . . 28103 1 8 Roisin McMahon R. M. . . 28103 1 9 Maria Halili M. A. . . 28103 1 10 Jennifer Martin J. L. . . 28103 1 11 Ben Capuano B. . . . 28103 1 12 'R Bryn' Fenwick R. B. . . 28103 1 13 Biswaranjan Mohanty B. . . . 28103 1 14 Martin Scanlon M. J. . . 28103 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BpsDsbA 28103 1 'Burkholderia pseudomallei' 28103 1 'Disulfide oxidoreductase' 28103 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28103 _Assembly.ID 1 _Assembly.Name 'BpsDsbA monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 21996 _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 'BpsDsbA monomer' 1 $BpsDsbA A . yes native no no . . . 28103 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BpsDsbA _Entity.Sf_category entity _Entity.Sf_framecode BpsDsbA _Entity.Entry_ID 28103 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BpsDsbA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNAAGFAQASPSAPVAGKDF EVMKSPQPVSAPAGKVEVIE FFWYGCPHCYEFEPTIEAWV KKQGDKIAFKRVPVAFRDDF VPHSKLFYALAALGVSEKVT PAVFNAIHKEKNYLLTPQAQ ADFLATQGVDKKKFLDAYNS FSVQGQVKQSAELLKNYNID GVPTIVVQGKYKTGPAYTNS LEGTAQVLDFLVKQVQDKKL ; _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 200 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'oxidoreductase enzyme' 28103 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 28103 1 2 . ASN . 28103 1 3 . ALA . 28103 1 4 . ALA . 28103 1 5 . GLY . 28103 1 6 . PHE . 28103 1 7 . ALA . 28103 1 8 . GLN . 28103 1 9 . ALA . 28103 1 10 . SER . 28103 1 11 . PRO . 28103 1 12 . SER . 28103 1 13 . ALA . 28103 1 14 . PRO . 28103 1 15 . VAL . 28103 1 16 . ALA . 28103 1 17 . GLY . 28103 1 18 . LYS . 28103 1 19 . ASP . 28103 1 20 . PHE . 28103 1 21 . GLU . 28103 1 22 . VAL . 28103 1 23 . MET . 28103 1 24 . LYS . 28103 1 25 . SER . 28103 1 26 . PRO . 28103 1 27 . GLN . 28103 1 28 . PRO . 28103 1 29 . VAL . 28103 1 30 . SER . 28103 1 31 . ALA . 28103 1 32 . PRO . 28103 1 33 . ALA . 28103 1 34 . GLY . 28103 1 35 . LYS . 28103 1 36 . VAL . 28103 1 37 . GLU . 28103 1 38 . VAL . 28103 1 39 . ILE . 28103 1 40 . GLU . 28103 1 41 . PHE . 28103 1 42 . PHE . 28103 1 43 . TRP . 28103 1 44 . TYR . 28103 1 45 . GLY . 28103 1 46 . CYS . 28103 1 47 . PRO . 28103 1 48 . HIS . 28103 1 49 . CYS . 28103 1 50 . TYR . 28103 1 51 . GLU . 28103 1 52 . PHE . 28103 1 53 . GLU . 28103 1 54 . PRO . 28103 1 55 . THR . 28103 1 56 . ILE . 28103 1 57 . GLU . 28103 1 58 . ALA . 28103 1 59 . TRP . 28103 1 60 . VAL . 28103 1 61 . LYS . 28103 1 62 . LYS . 28103 1 63 . GLN . 28103 1 64 . GLY . 28103 1 65 . ASP . 28103 1 66 . LYS . 28103 1 67 . ILE . 28103 1 68 . ALA . 28103 1 69 . PHE . 28103 1 70 . LYS . 28103 1 71 . ARG . 28103 1 72 . VAL . 28103 1 73 . PRO . 28103 1 74 . VAL . 28103 1 75 . ALA . 28103 1 76 . PHE . 28103 1 77 . ARG . 28103 1 78 . ASP . 28103 1 79 . ASP . 28103 1 80 . PHE . 28103 1 81 . VAL . 28103 1 82 . PRO . 28103 1 83 . HIS . 28103 1 84 . SER . 28103 1 85 . LYS . 28103 1 86 . LEU . 28103 1 87 . PHE . 28103 1 88 . TYR . 28103 1 89 . ALA . 28103 1 90 . LEU . 28103 1 91 . ALA . 28103 1 92 . ALA . 28103 1 93 . LEU . 28103 1 94 . GLY . 28103 1 95 . VAL . 28103 1 96 . SER . 28103 1 97 . GLU . 28103 1 98 . LYS . 28103 1 99 . VAL . 28103 1 100 . THR . 28103 1 101 . PRO . 28103 1 102 . ALA . 28103 1 103 . VAL . 28103 1 104 . PHE . 28103 1 105 . ASN . 28103 1 106 . ALA . 28103 1 107 . ILE . 28103 1 108 . HIS . 28103 1 109 . LYS . 28103 1 110 . GLU . 28103 1 111 . LYS . 28103 1 112 . ASN . 28103 1 113 . TYR . 28103 1 114 . LEU . 28103 1 115 . LEU . 28103 1 116 . THR . 28103 1 117 . PRO . 28103 1 118 . GLN . 28103 1 119 . ALA . 28103 1 120 . GLN . 28103 1 121 . ALA . 28103 1 122 . ASP . 28103 1 123 . PHE . 28103 1 124 . LEU . 28103 1 125 . ALA . 28103 1 126 . THR . 28103 1 127 . GLN . 28103 1 128 . GLY . 28103 1 129 . VAL . 28103 1 130 . ASP . 28103 1 131 . LYS . 28103 1 132 . LYS . 28103 1 133 . LYS . 28103 1 134 . PHE . 28103 1 135 . LEU . 28103 1 136 . ASP . 28103 1 137 . ALA . 28103 1 138 . TYR . 28103 1 139 . ASN . 28103 1 140 . SER . 28103 1 141 . PHE . 28103 1 142 . SER . 28103 1 143 . VAL . 28103 1 144 . GLN . 28103 1 145 . GLY . 28103 1 146 . GLN . 28103 1 147 . VAL . 28103 1 148 . LYS . 28103 1 149 . GLN . 28103 1 150 . SER . 28103 1 151 . ALA . 28103 1 152 . GLU . 28103 1 153 . LEU . 28103 1 154 . LEU . 28103 1 155 . LYS . 28103 1 156 . ASN . 28103 1 157 . TYR . 28103 1 158 . ASN . 28103 1 159 . ILE . 28103 1 160 . ASP . 28103 1 161 . GLY . 28103 1 162 . VAL . 28103 1 163 . PRO . 28103 1 164 . THR . 28103 1 165 . ILE . 28103 1 166 . VAL . 28103 1 167 . VAL . 28103 1 168 . GLN . 28103 1 169 . GLY . 28103 1 170 . LYS . 28103 1 171 . TYR . 28103 1 172 . LYS . 28103 1 173 . THR . 28103 1 174 . GLY . 28103 1 175 . PRO . 28103 1 176 . ALA . 28103 1 177 . TYR . 28103 1 178 . THR . 28103 1 179 . ASN . 28103 1 180 . SER . 28103 1 181 . LEU . 28103 1 182 . GLU . 28103 1 183 . GLY . 28103 1 184 . THR . 28103 1 185 . ALA . 28103 1 186 . GLN . 28103 1 187 . VAL . 28103 1 188 . LEU . 28103 1 189 . ASP . 28103 1 190 . PHE . 28103 1 191 . LEU . 28103 1 192 . VAL . 28103 1 193 . LYS . 28103 1 194 . GLN . 28103 1 195 . VAL . 28103 1 196 . GLN . 28103 1 197 . ASP . 28103 1 198 . LYS . 28103 1 199 . LYS . 28103 1 200 . LEU . 28103 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 28103 1 . ASN 2 2 28103 1 . ALA 3 3 28103 1 . ALA 4 4 28103 1 . GLY 5 5 28103 1 . PHE 6 6 28103 1 . ALA 7 7 28103 1 . GLN 8 8 28103 1 . ALA 9 9 28103 1 . SER 10 10 28103 1 . PRO 11 11 28103 1 . SER 12 12 28103 1 . ALA 13 13 28103 1 . PRO 14 14 28103 1 . VAL 15 15 28103 1 . ALA 16 16 28103 1 . GLY 17 17 28103 1 . LYS 18 18 28103 1 . ASP 19 19 28103 1 . PHE 20 20 28103 1 . GLU 21 21 28103 1 . VAL 22 22 28103 1 . MET 23 23 28103 1 . LYS 24 24 28103 1 . SER 25 25 28103 1 . PRO 26 26 28103 1 . GLN 27 27 28103 1 . PRO 28 28 28103 1 . VAL 29 29 28103 1 . SER 30 30 28103 1 . ALA 31 31 28103 1 . PRO 32 32 28103 1 . ALA 33 33 28103 1 . GLY 34 34 28103 1 . LYS 35 35 28103 1 . VAL 36 36 28103 1 . GLU 37 37 28103 1 . VAL 38 38 28103 1 . ILE 39 39 28103 1 . GLU 40 40 28103 1 . PHE 41 41 28103 1 . PHE 42 42 28103 1 . TRP 43 43 28103 1 . TYR 44 44 28103 1 . GLY 45 45 28103 1 . CYS 46 46 28103 1 . PRO 47 47 28103 1 . HIS 48 48 28103 1 . CYS 49 49 28103 1 . TYR 50 50 28103 1 . GLU 51 51 28103 1 . PHE 52 52 28103 1 . GLU 53 53 28103 1 . PRO 54 54 28103 1 . THR 55 55 28103 1 . ILE 56 56 28103 1 . GLU 57 57 28103 1 . ALA 58 58 28103 1 . TRP 59 59 28103 1 . VAL 60 60 28103 1 . LYS 61 61 28103 1 . LYS 62 62 28103 1 . GLN 63 63 28103 1 . GLY 64 64 28103 1 . ASP 65 65 28103 1 . LYS 66 66 28103 1 . ILE 67 67 28103 1 . ALA 68 68 28103 1 . PHE 69 69 28103 1 . LYS 70 70 28103 1 . ARG 71 71 28103 1 . VAL 72 72 28103 1 . PRO 73 73 28103 1 . VAL 74 74 28103 1 . ALA 75 75 28103 1 . PHE 76 76 28103 1 . ARG 77 77 28103 1 . ASP 78 78 28103 1 . ASP 79 79 28103 1 . PHE 80 80 28103 1 . VAL 81 81 28103 1 . PRO 82 82 28103 1 . HIS 83 83 28103 1 . SER 84 84 28103 1 . LYS 85 85 28103 1 . LEU 86 86 28103 1 . PHE 87 87 28103 1 . TYR 88 88 28103 1 . ALA 89 89 28103 1 . LEU 90 90 28103 1 . ALA 91 91 28103 1 . ALA 92 92 28103 1 . LEU 93 93 28103 1 . GLY 94 94 28103 1 . VAL 95 95 28103 1 . SER 96 96 28103 1 . GLU 97 97 28103 1 . LYS 98 98 28103 1 . VAL 99 99 28103 1 . THR 100 100 28103 1 . PRO 101 101 28103 1 . ALA 102 102 28103 1 . VAL 103 103 28103 1 . PHE 104 104 28103 1 . ASN 105 105 28103 1 . ALA 106 106 28103 1 . ILE 107 107 28103 1 . HIS 108 108 28103 1 . LYS 109 109 28103 1 . GLU 110 110 28103 1 . LYS 111 111 28103 1 . ASN 112 112 28103 1 . TYR 113 113 28103 1 . LEU 114 114 28103 1 . LEU 115 115 28103 1 . THR 116 116 28103 1 . PRO 117 117 28103 1 . GLN 118 118 28103 1 . ALA 119 119 28103 1 . GLN 120 120 28103 1 . ALA 121 121 28103 1 . ASP 122 122 28103 1 . PHE 123 123 28103 1 . LEU 124 124 28103 1 . ALA 125 125 28103 1 . THR 126 126 28103 1 . GLN 127 127 28103 1 . GLY 128 128 28103 1 . VAL 129 129 28103 1 . ASP 130 130 28103 1 . LYS 131 131 28103 1 . LYS 132 132 28103 1 . LYS 133 133 28103 1 . PHE 134 134 28103 1 . LEU 135 135 28103 1 . ASP 136 136 28103 1 . ALA 137 137 28103 1 . TYR 138 138 28103 1 . ASN 139 139 28103 1 . SER 140 140 28103 1 . PHE 141 141 28103 1 . SER 142 142 28103 1 . VAL 143 143 28103 1 . GLN 144 144 28103 1 . GLY 145 145 28103 1 . GLN 146 146 28103 1 . VAL 147 147 28103 1 . LYS 148 148 28103 1 . GLN 149 149 28103 1 . SER 150 150 28103 1 . ALA 151 151 28103 1 . GLU 152 152 28103 1 . LEU 153 153 28103 1 . LEU 154 154 28103 1 . LYS 155 155 28103 1 . ASN 156 156 28103 1 . TYR 157 157 28103 1 . ASN 158 158 28103 1 . ILE 159 159 28103 1 . ASP 160 160 28103 1 . GLY 161 161 28103 1 . VAL 162 162 28103 1 . PRO 163 163 28103 1 . THR 164 164 28103 1 . ILE 165 165 28103 1 . VAL 166 166 28103 1 . VAL 167 167 28103 1 . GLN 168 168 28103 1 . GLY 169 169 28103 1 . LYS 170 170 28103 1 . TYR 171 171 28103 1 . LYS 172 172 28103 1 . THR 173 173 28103 1 . GLY 174 174 28103 1 . PRO 175 175 28103 1 . ALA 176 176 28103 1 . TYR 177 177 28103 1 . THR 178 178 28103 1 . ASN 179 179 28103 1 . SER 180 180 28103 1 . LEU 181 181 28103 1 . GLU 182 182 28103 1 . GLY 183 183 28103 1 . THR 184 184 28103 1 . ALA 185 185 28103 1 . GLN 186 186 28103 1 . VAL 187 187 28103 1 . LEU 188 188 28103 1 . ASP 189 189 28103 1 . PHE 190 190 28103 1 . LEU 191 191 28103 1 . VAL 192 192 28103 1 . LYS 193 193 28103 1 . GLN 194 194 28103 1 . VAL 195 195 28103 1 . GLN 196 196 28103 1 . ASP 197 197 28103 1 . LYS 198 198 28103 1 . LYS 199 199 28103 1 . LEU 200 200 28103 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 28103 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BpsDsbA . 28450 organism . 'Burkholderia pseudomallei' 'Burkholderia pseudomallei' . . Bacteria . Burkholderia pseudomallei . . . . . . . . . . . . . 28103 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 28103 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BpsDsbA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21a . . . 28103 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28103 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM HEPES (pH 6.8), 50 mM NaCl, 0.02 % NaN3, 2 mM EDTA' _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 BpsDsbA 'Fractional deuterated [U-13C; U-15N]' . . 1 $BpsDsbA . . 1 . . mM . . . . 28103 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 28103 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 28103 1 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 28103 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 28103 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 28103 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '50 mM HEPES (pH 6.8), 50 mM NaCl, 0.02 % NaN3, 2 mM EDTA' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 28103 1 pH 6.8 . pH 28103 1 pressure 1 . atm 28103 1 temperature 298 . K 28103 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 28103 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 28103 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28103 1 'data analysis' . 28103 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28103 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2 (pl7)' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28103 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28103 2 processing . 28103 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 28103 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 28103 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . . . 28103 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 28103 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28103 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28103 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28103 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28103 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28103 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28103 1 7 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28103 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 28103 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28103 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28103 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28103 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 28103 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 28103 1 3 '3D HNCA' . . . 28103 1 4 '3D HNCACB' . . . 28103 1 5 '3D HN(COCA)CB' . . . 28103 1 6 '3D HNCO' . . . 28103 1 7 '3D HNCACO' . . . 28103 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASN C C 13 174.801 0.3 . 1 . . . . . 2 ASN C . 28103 1 2 . 1 . 1 2 2 ASN CA C 13 53.144 0.3 . 1 . . . . . 2 ASN CA . 28103 1 3 . 1 . 1 2 2 ASN CB C 13 39.17 0.3 . 1 . . . . . 2 ASN CB . 28103 1 4 . 1 . 1 3 3 ALA H H 1 8.32 0.02 . 1 . . . . . 3 ALA H . 28103 1 5 . 1 . 1 3 3 ALA C C 13 177.363 0.3 . 1 . . . . . 3 ALA C . 28103 1 6 . 1 . 1 3 3 ALA CA C 13 53.003 0.3 . 1 . . . . . 3 ALA CA . 28103 1 7 . 1 . 1 3 3 ALA CB C 13 18.981 0.3 . 1 . . . . . 3 ALA CB . 28103 1 8 . 1 . 1 3 3 ALA N N 15 124.754 0.2 . 1 . . . . . 3 ALA N . 28103 1 9 . 1 . 1 4 4 ALA H H 1 8.17 0.02 . 1 . . . . . 4 ALA H . 28103 1 10 . 1 . 1 4 4 ALA C C 13 178.108 0.3 . 1 . . . . . 4 ALA C . 28103 1 11 . 1 . 1 4 4 ALA CA C 13 53.003 0.3 . 1 . . . . . 4 ALA CA . 28103 1 12 . 1 . 1 4 4 ALA CB C 13 18.988 0.3 . 1 . . . . . 4 ALA CB . 28103 1 13 . 1 . 1 4 4 ALA N N 15 122.88 0.2 . 1 . . . . . 4 ALA N . 28103 1 14 . 1 . 1 5 5 GLY H H 1 8.121 0.02 . 1 . . . . . 5 GLY H . 28103 1 15 . 1 . 1 5 5 GLY C C 13 173.811 0.3 . 1 . . . . . 5 GLY C . 28103 1 16 . 1 . 1 5 5 GLY CA C 13 45.492 0.3 . 1 . . . . . 5 GLY CA . 28103 1 17 . 1 . 1 5 5 GLY N N 15 107.67 0.2 . 1 . . . . . 5 GLY N . 28103 1 18 . 1 . 1 6 6 PHE H H 1 7.91 0.02 . 1 . . . . . 6 PHE H . 28103 1 19 . 1 . 1 6 6 PHE C C 13 175.395 0.3 . 1 . . . . . 6 PHE C . 28103 1 20 . 1 . 1 6 6 PHE CA C 13 58.035 0.3 . 1 . . . . . 6 PHE CA . 28103 1 21 . 1 . 1 6 6 PHE CB C 13 39.592 0.3 . 1 . . . . . 6 PHE CB . 28103 1 22 . 1 . 1 6 6 PHE N N 15 119.982 0.2 . 1 . . . . . 6 PHE N . 28103 1 23 . 1 . 1 7 7 ALA H H 1 8.138 0.02 . 1 . . . . . 7 ALA H . 28103 1 24 . 1 . 1 7 7 ALA C C 13 177.087 0.3 . 1 . . . . . 7 ALA C . 28103 1 25 . 1 . 1 7 7 ALA CA C 13 52.741 0.3 . 1 . . . . . 7 ALA CA . 28103 1 26 . 1 . 1 7 7 ALA CB C 13 19.116 0.3 . 1 . . . . . 7 ALA CB . 28103 1 27 . 1 . 1 7 7 ALA N N 15 125.502 0.2 . 1 . . . . . 7 ALA N . 28103 1 28 . 1 . 1 8 8 GLN H H 1 8.103 0.02 . 1 . . . . . 8 GLN H . 28103 1 29 . 1 . 1 8 8 GLN C C 13 175.432 0.3 . 1 . . . . . 8 GLN C . 28103 1 30 . 1 . 1 8 8 GLN CA C 13 55.932 0.3 . 1 . . . . . 8 GLN CA . 28103 1 31 . 1 . 1 8 8 GLN CB C 13 29.567 0.3 . 1 . . . . . 8 GLN CB . 28103 1 32 . 1 . 1 8 8 GLN N N 15 119.553 0.2 . 1 . . . . . 8 GLN N . 28103 1 33 . 1 . 1 9 9 ALA H H 1 8.248 0.02 . 1 . . . . . 9 ALA H . 28103 1 34 . 1 . 1 9 9 ALA C C 13 177.359 0.3 . 1 . . . . . 9 ALA C . 28103 1 35 . 1 . 1 9 9 ALA CA C 13 52.747 0.3 . 1 . . . . . 9 ALA CA . 28103 1 36 . 1 . 1 9 9 ALA CB C 13 19.242 0.3 . 1 . . . . . 9 ALA CB . 28103 1 37 . 1 . 1 9 9 ALA N N 15 125.548 0.2 . 1 . . . . . 9 ALA N . 28103 1 38 . 1 . 1 10 10 SER H H 1 8.262 0.02 . 1 . . . . . 10 SER H . 28103 1 39 . 1 . 1 10 10 SER C C 13 172.642 0.3 . 1 . . . . . 10 SER C . 28103 1 40 . 1 . 1 10 10 SER CA C 13 56.74 0.3 . 1 . . . . . 10 SER CA . 28103 1 41 . 1 . 1 10 10 SER CB C 13 63.447 0.3 . 1 . . . . . 10 SER CB . 28103 1 42 . 1 . 1 10 10 SER N N 15 116.669 0.2 . 1 . . . . . 10 SER N . 28103 1 43 . 1 . 1 11 11 PRO C C 13 176.776 0.3 . 1 . . . . . 11 PRO C . 28103 1 44 . 1 . 1 11 11 PRO CA C 13 63.569 0.3 . 1 . . . . . 11 PRO CA . 28103 1 45 . 1 . 1 11 11 PRO CB C 13 31.865 0.3 . 1 . . . . . 11 PRO CB . 28103 1 46 . 1 . 1 12 12 SER H H 1 8.22 0.02 . 1 . . . . . 12 SER H . 28103 1 47 . 1 . 1 12 12 SER C C 13 173.386 0.3 . 1 . . . . . 12 SER C . 28103 1 48 . 1 . 1 12 12 SER CA C 13 58.531 0.3 . 1 . . . . . 12 SER CA . 28103 1 49 . 1 . 1 12 12 SER CB C 13 64.115 0.3 . 1 . . . . . 12 SER CB . 28103 1 50 . 1 . 1 12 12 SER N N 15 116.286 0.2 . 1 . . . . . 12 SER N . 28103 1 51 . 1 . 1 13 13 ALA H H 1 7.97 0.02 . 1 . . . . . 13 ALA H . 28103 1 52 . 1 . 1 13 13 ALA C C 13 174.601 0.3 . 1 . . . . . 13 ALA C . 28103 1 53 . 1 . 1 13 13 ALA CA C 13 50.713 0.3 . 1 . . . . . 13 ALA CA . 28103 1 54 . 1 . 1 13 13 ALA CB C 13 18.054 0.3 . 1 . . . . . 13 ALA CB . 28103 1 55 . 1 . 1 13 13 ALA N N 15 126.231 0.2 . 1 . . . . . 13 ALA N . 28103 1 56 . 1 . 1 14 14 PRO C C 13 174.692 0.3 . 1 . . . . . 14 PRO C . 28103 1 57 . 1 . 1 14 14 PRO CA C 13 62.852 0.3 . 1 . . . . . 14 PRO CA . 28103 1 58 . 1 . 1 14 14 PRO CB C 13 31.844 0.3 . 1 . . . . . 14 PRO CB . 28103 1 59 . 1 . 1 15 15 VAL H H 1 9.711 0.02 . 1 . . . . . 15 VAL H . 28103 1 60 . 1 . 1 15 15 VAL C C 13 176.381 0.3 . 1 . . . . . 15 VAL C . 28103 1 61 . 1 . 1 15 15 VAL CA C 13 62.033 0.3 . 1 . . . . . 15 VAL CA . 28103 1 62 . 1 . 1 15 15 VAL CB C 13 34.132 0.3 . 1 . . . . . 15 VAL CB . 28103 1 63 . 1 . 1 15 15 VAL N N 15 122.92 0.2 . 1 . . . . . 15 VAL N . 28103 1 64 . 1 . 1 16 16 ALA H H 1 8.674 0.02 . 1 . . . . . 16 ALA H . 28103 1 65 . 1 . 1 16 16 ALA C C 13 177.965 0.3 . 1 . . . . . 16 ALA C . 28103 1 66 . 1 . 1 16 16 ALA CA C 13 53.525 0.3 . 1 . . . . . 16 ALA CA . 28103 1 67 . 1 . 1 16 16 ALA CB C 13 18.069 0.3 . 1 . . . . . 16 ALA CB . 28103 1 68 . 1 . 1 16 16 ALA N N 15 133.818 0.2 . 1 . . . . . 16 ALA N . 28103 1 69 . 1 . 1 17 17 GLY H H 1 8.43 0.02 . 1 . . . . . 17 GLY H . 28103 1 70 . 1 . 1 17 17 GLY C C 13 172.891 0.3 . 1 . . . . . 17 GLY C . 28103 1 71 . 1 . 1 17 17 GLY CA C 13 45.466 0.3 . 1 . . . . . 17 GLY CA . 28103 1 72 . 1 . 1 17 17 GLY N N 15 112.797 0.2 . 1 . . . . . 17 GLY N . 28103 1 73 . 1 . 1 18 18 LYS H H 1 7.604 0.02 . 1 . . . . . 18 LYS H . 28103 1 74 . 1 . 1 18 18 LYS C C 13 174.464 0.3 . 1 . . . . . 18 LYS C . 28103 1 75 . 1 . 1 18 18 LYS CA C 13 57.6 0.3 . 1 . . . . . 18 LYS CA . 28103 1 76 . 1 . 1 18 18 LYS CB C 13 34.388 0.3 . 1 . . . . . 18 LYS CB . 28103 1 77 . 1 . 1 18 18 LYS N N 15 120.362 0.2 . 1 . . . . . 18 LYS N . 28103 1 78 . 1 . 1 19 19 ASP H H 1 8.304 0.02 . 1 . . . . . 19 ASP H . 28103 1 79 . 1 . 1 19 19 ASP C C 13 173.593 0.3 . 1 . . . . . 19 ASP C . 28103 1 80 . 1 . 1 19 19 ASP CA C 13 56.972 0.3 . 1 . . . . . 19 ASP CA . 28103 1 81 . 1 . 1 19 19 ASP CB C 13 43.593 0.3 . 1 . . . . . 19 ASP CB . 28103 1 82 . 1 . 1 19 19 ASP N N 15 115.355 0.2 . 1 . . . . . 19 ASP N . 28103 1 83 . 1 . 1 20 20 PHE H H 1 7.304 0.02 . 1 . . . . . 20 PHE H . 28103 1 84 . 1 . 1 20 20 PHE C C 13 171.324 0.3 . 1 . . . . . 20 PHE C . 28103 1 85 . 1 . 1 20 20 PHE CA C 13 55.217 0.3 . 1 . . . . . 20 PHE CA . 28103 1 86 . 1 . 1 20 20 PHE CB C 13 40.701 0.3 . 1 . . . . . 20 PHE CB . 28103 1 87 . 1 . 1 20 20 PHE N N 15 109.5 0.2 . 1 . . . . . 20 PHE N . 28103 1 88 . 1 . 1 21 21 GLU H H 1 9.461 0.02 . 1 . . . . . 21 GLU H . 28103 1 89 . 1 . 1 21 21 GLU C C 13 175.181 0.3 . 1 . . . . . 21 GLU C . 28103 1 90 . 1 . 1 21 21 GLU CA C 13 54.164 0.3 . 1 . . . . . 21 GLU CA . 28103 1 91 . 1 . 1 21 21 GLU CB C 13 33.908 0.3 . 1 . . . . . 21 GLU CB . 28103 1 92 . 1 . 1 21 21 GLU N N 15 121.736 0.2 . 1 . . . . . 21 GLU N . 28103 1 93 . 1 . 1 22 22 VAL H H 1 9.306 0.02 . 1 . . . . . 22 VAL H . 28103 1 94 . 1 . 1 22 22 VAL C C 13 176.453 0.3 . 1 . . . . . 22 VAL C . 28103 1 95 . 1 . 1 22 22 VAL CA C 13 62.406 0.3 . 1 . . . . . 22 VAL CA . 28103 1 96 . 1 . 1 22 22 VAL CB C 13 31.303 0.3 . 1 . . . . . 22 VAL CB . 28103 1 97 . 1 . 1 22 22 VAL N N 15 127.365 0.2 . 1 . . . . . 22 VAL N . 28103 1 98 . 1 . 1 23 23 MET H H 1 8.94 0.02 . 1 . . . . . 23 MET H . 28103 1 99 . 1 . 1 23 23 MET C C 13 176.139 0.3 . 1 . . . . . 23 MET C . 28103 1 100 . 1 . 1 23 23 MET CA C 13 57.575 0.3 . 1 . . . . . 23 MET CA . 28103 1 101 . 1 . 1 23 23 MET CB C 13 33.365 0.3 . 1 . . . . . 23 MET CB . 28103 1 102 . 1 . 1 23 23 MET N N 15 128.526 0.2 . 1 . . . . . 23 MET N . 28103 1 103 . 1 . 1 24 24 LYS H H 1 8.434 0.02 . 1 . . . . . 24 LYS H . 28103 1 104 . 1 . 1 24 24 LYS C C 13 176.936 0.3 . 1 . . . . . 24 LYS C . 28103 1 105 . 1 . 1 24 24 LYS CA C 13 58.622 0.3 . 1 . . . . . 24 LYS CA . 28103 1 106 . 1 . 1 24 24 LYS CB C 13 32.125 0.3 . 1 . . . . . 24 LYS CB . 28103 1 107 . 1 . 1 24 24 LYS N N 15 122.926 0.2 . 1 . . . . . 24 LYS N . 28103 1 108 . 1 . 1 25 25 SER H H 1 7.831 0.02 . 1 . . . . . 25 SER H . 28103 1 109 . 1 . 1 25 25 SER C C 13 171.478 0.3 . 1 . . . . . 25 SER C . 28103 1 110 . 1 . 1 25 25 SER CA C 13 54.369 0.3 . 1 . . . . . 25 SER CA . 28103 1 111 . 1 . 1 25 25 SER CB C 13 62.902 0.3 . 1 . . . . . 25 SER CB . 28103 1 112 . 1 . 1 25 25 SER N N 15 112.772 0.2 . 1 . . . . . 25 SER N . 28103 1 113 . 1 . 1 26 26 PRO CA C 13 63.276 0.3 . 1 . . . . . 26 PRO CA . 28103 1 114 . 1 . 1 26 26 PRO CB C 13 32.486 0.3 . 1 . . . . . 26 PRO CB . 28103 1 115 . 1 . 1 27 27 GLN H H 1 9.154 0.02 . 1 . . . . . 27 GLN H . 28103 1 116 . 1 . 1 27 27 GLN C C 13 173.076 0.3 . 1 . . . . . 27 GLN C . 28103 1 117 . 1 . 1 27 27 GLN CA C 13 52.293 0.3 . 1 . . . . . 27 GLN CA . 28103 1 118 . 1 . 1 27 27 GLN CB C 13 30.237 0.3 . 1 . . . . . 27 GLN CB . 28103 1 119 . 1 . 1 27 27 GLN N N 15 122.176 0.2 . 1 . . . . . 27 GLN N . 28103 1 120 . 1 . 1 28 28 PRO C C 13 177.171 0.3 . 1 . . . . . 28 PRO C . 28103 1 121 . 1 . 1 28 28 PRO CA C 13 63.095 0.3 . 1 . . . . . 28 PRO CA . 28103 1 122 . 1 . 1 28 28 PRO CB C 13 31.922 0.3 . 1 . . . . . 28 PRO CB . 28103 1 123 . 1 . 1 29 29 VAL H H 1 8.498 0.02 . 1 . . . . . 29 VAL H . 28103 1 124 . 1 . 1 29 29 VAL C C 13 176.333 0.3 . 1 . . . . . 29 VAL C . 28103 1 125 . 1 . 1 29 29 VAL CA C 13 61.583 0.3 . 1 . . . . . 29 VAL CA . 28103 1 126 . 1 . 1 29 29 VAL CB C 13 34.037 0.3 . 1 . . . . . 29 VAL CB . 28103 1 127 . 1 . 1 29 29 VAL N N 15 122.461 0.2 . 1 . . . . . 29 VAL N . 28103 1 128 . 1 . 1 30 30 SER H H 1 8.734 0.02 . 1 . . . . . 30 SER H . 28103 1 129 . 1 . 1 30 30 SER C C 13 173.394 0.3 . 1 . . . . . 30 SER C . 28103 1 130 . 1 . 1 30 30 SER CA C 13 57.797 0.3 . 1 . . . . . 30 SER CA . 28103 1 131 . 1 . 1 30 30 SER CB C 13 63.833 0.3 . 1 . . . . . 30 SER CB . 28103 1 132 . 1 . 1 30 30 SER N N 15 121.139 0.2 . 1 . . . . . 30 SER N . 28103 1 133 . 1 . 1 31 31 ALA H H 1 6.994 0.02 . 1 . . . . . 31 ALA H . 28103 1 134 . 1 . 1 31 31 ALA C C 13 173.897 0.3 . 1 . . . . . 31 ALA C . 28103 1 135 . 1 . 1 31 31 ALA CA C 13 50.545 0.3 . 1 . . . . . 31 ALA CA . 28103 1 136 . 1 . 1 31 31 ALA CB C 13 18.646 0.3 . 1 . . . . . 31 ALA CB . 28103 1 137 . 1 . 1 31 31 ALA N N 15 125.431 0.2 . 1 . . . . . 31 ALA N . 28103 1 138 . 1 . 1 32 32 PRO C C 13 175.281 0.3 . 1 . . . . . 32 PRO C . 28103 1 139 . 1 . 1 32 32 PRO CA C 13 62.681 0.3 . 1 . . . . . 32 PRO CA . 28103 1 140 . 1 . 1 32 32 PRO CB C 13 32.072 0.3 . 1 . . . . . 32 PRO CB . 28103 1 141 . 1 . 1 33 33 ALA H H 1 8.192 0.02 . 1 . . . . . 33 ALA H . 28103 1 142 . 1 . 1 33 33 ALA C C 13 178.772 0.3 . 1 . . . . . 33 ALA C . 28103 1 143 . 1 . 1 33 33 ALA CA C 13 53.988 0.3 . 1 . . . . . 33 ALA CA . 28103 1 144 . 1 . 1 33 33 ALA CB C 13 18.053 0.3 . 1 . . . . . 33 ALA CB . 28103 1 145 . 1 . 1 33 33 ALA N N 15 121.874 0.2 . 1 . . . . . 33 ALA N . 28103 1 146 . 1 . 1 34 34 GLY H H 1 8.632 0.02 . 1 . . . . . 34 GLY H . 28103 1 147 . 1 . 1 34 34 GLY C C 13 174.089 0.3 . 1 . . . . . 34 GLY C . 28103 1 148 . 1 . 1 34 34 GLY CA C 13 45.444 0.3 . 1 . . . . . 34 GLY CA . 28103 1 149 . 1 . 1 34 34 GLY N N 15 110.094 0.2 . 1 . . . . . 34 GLY N . 28103 1 150 . 1 . 1 35 35 LYS H H 1 7.833 0.02 . 1 . . . . . 35 LYS H . 28103 1 151 . 1 . 1 35 35 LYS C C 13 175.105 0.3 . 1 . . . . . 35 LYS C . 28103 1 152 . 1 . 1 35 35 LYS CA C 13 55.273 0.3 . 1 . . . . . 35 LYS CA . 28103 1 153 . 1 . 1 35 35 LYS CB C 13 35.184 0.3 . 1 . . . . . 35 LYS CB . 28103 1 154 . 1 . 1 35 35 LYS N N 15 119.149 0.2 . 1 . . . . . 35 LYS N . 28103 1 155 . 1 . 1 36 36 VAL H H 1 7.878 0.02 . 1 . . . . . 36 VAL H . 28103 1 156 . 1 . 1 36 36 VAL C C 13 175.851 0.3 . 1 . . . . . 36 VAL C . 28103 1 157 . 1 . 1 36 36 VAL CA C 13 62.18 0.3 . 1 . . . . . 36 VAL CA . 28103 1 158 . 1 . 1 36 36 VAL CB C 13 32.905 0.3 . 1 . . . . . 36 VAL CB . 28103 1 159 . 1 . 1 36 36 VAL N N 15 121.463 0.2 . 1 . . . . . 36 VAL N . 28103 1 160 . 1 . 1 37 37 GLU H H 1 9.37 0.02 . 1 . . . . . 37 GLU H . 28103 1 161 . 1 . 1 37 37 GLU C C 13 175.114 0.3 . 1 . . . . . 37 GLU C . 28103 1 162 . 1 . 1 37 37 GLU CA C 13 57.329 0.3 . 1 . . . . . 37 GLU CA . 28103 1 163 . 1 . 1 37 37 GLU CB C 13 32.771 0.3 . 1 . . . . . 37 GLU CB . 28103 1 164 . 1 . 1 37 37 GLU N N 15 130.498 0.2 . 1 . . . . . 37 GLU N . 28103 1 165 . 1 . 1 38 38 VAL H H 1 8.705 0.02 . 1 . . . . . 38 VAL H . 28103 1 166 . 1 . 1 38 38 VAL C C 13 173.267 0.3 . 1 . . . . . 38 VAL C . 28103 1 167 . 1 . 1 38 38 VAL CA C 13 62.208 0.3 . 1 . . . . . 38 VAL CA . 28103 1 168 . 1 . 1 38 38 VAL CB C 13 35.61 0.3 . 1 . . . . . 38 VAL CB . 28103 1 169 . 1 . 1 38 38 VAL N N 15 129.522 0.2 . 1 . . . . . 38 VAL N . 28103 1 170 . 1 . 1 39 39 ILE H H 1 9.012 0.02 . 1 . . . . . 39 ILE H . 28103 1 171 . 1 . 1 39 39 ILE C C 13 176.062 0.3 . 1 . . . . . 39 ILE C . 28103 1 172 . 1 . 1 39 39 ILE CA C 13 59.075 0.3 . 1 . . . . . 39 ILE CA . 28103 1 173 . 1 . 1 39 39 ILE CB C 13 41.913 0.3 . 1 . . . . . 39 ILE CB . 28103 1 174 . 1 . 1 39 39 ILE N N 15 124.63 0.2 . 1 . . . . . 39 ILE N . 28103 1 175 . 1 . 1 40 40 GLU H H 1 8.603 0.02 . 1 . . . . . 40 GLU H . 28103 1 176 . 1 . 1 40 40 GLU C C 13 174.974 0.3 . 1 . . . . . 40 GLU C . 28103 1 177 . 1 . 1 40 40 GLU CA C 13 54.487 0.3 . 1 . . . . . 40 GLU CA . 28103 1 178 . 1 . 1 40 40 GLU CB C 13 30.434 0.3 . 1 . . . . . 40 GLU CB . 28103 1 179 . 1 . 1 40 40 GLU N N 15 124.677 0.2 . 1 . . . . . 40 GLU N . 28103 1 180 . 1 . 1 41 41 PHE H H 1 9.487 0.02 . 1 . . . . . 41 PHE H . 28103 1 181 . 1 . 1 41 41 PHE C C 13 175.787 0.3 . 1 . . . . . 41 PHE C . 28103 1 182 . 1 . 1 41 41 PHE CA C 13 58.053 0.3 . 1 . . . . . 41 PHE CA . 28103 1 183 . 1 . 1 41 41 PHE CB C 13 39.358 0.3 . 1 . . . . . 41 PHE CB . 28103 1 184 . 1 . 1 41 41 PHE N N 15 129.895 0.2 . 1 . . . . . 41 PHE N . 28103 1 185 . 1 . 1 42 42 PHE H H 1 8.797 0.02 . 1 . . . . . 42 PHE H . 28103 1 186 . 1 . 1 42 42 PHE C C 13 168.447 0.3 . 1 . . . . . 42 PHE C . 28103 1 187 . 1 . 1 42 42 PHE CA C 13 55.298 0.3 . 1 . . . . . 42 PHE CA . 28103 1 188 . 1 . 1 42 42 PHE CB C 13 44.611 0.3 . 1 . . . . . 42 PHE CB . 28103 1 189 . 1 . 1 42 42 PHE N N 15 124.164 0.2 . 1 . . . . . 42 PHE N . 28103 1 190 . 1 . 1 43 43 TRP H H 1 7.92 0.02 . 1 . . . . . 43 TRP H . 28103 1 191 . 1 . 1 43 43 TRP C C 13 176.625 0.3 . 1 . . . . . 43 TRP C . 28103 1 192 . 1 . 1 43 43 TRP CA C 13 54.36 0.3 . 1 . . . . . 43 TRP CA . 28103 1 193 . 1 . 1 43 43 TRP CB C 13 32.726 0.3 . 1 . . . . . 43 TRP CB . 28103 1 194 . 1 . 1 43 43 TRP N N 15 121.31 0.2 . 1 . . . . . 43 TRP N . 28103 1 195 . 1 . 1 44 44 TYR H H 1 8.699 0.02 . 1 . . . . . 44 TYR H . 28103 1 196 . 1 . 1 44 44 TYR C C 13 175.898 0.3 . 1 . . . . . 44 TYR C . 28103 1 197 . 1 . 1 44 44 TYR CA C 13 60.431 0.3 . 1 . . . . . 44 TYR CA . 28103 1 198 . 1 . 1 44 44 TYR CB C 13 38.746 0.3 . 1 . . . . . 44 TYR CB . 28103 1 199 . 1 . 1 44 44 TYR N N 15 128.869 0.2 . 1 . . . . . 44 TYR N . 28103 1 200 . 1 . 1 45 45 GLY C C 13 169.31 0.3 . 1 . . . . . 45 GLY C . 28103 1 201 . 1 . 1 45 45 GLY CA C 13 45.353 0.3 . 1 . . . . . 45 GLY CA . 28103 1 202 . 1 . 1 46 46 CYS H H 1 6.873 0.02 . 1 . . . . . 46 CYS H . 28103 1 203 . 1 . 1 46 46 CYS C C 13 175.536 0.3 . 1 . . . . . 46 CYS C . 28103 1 204 . 1 . 1 46 46 CYS CA C 13 56.462 0.3 . 1 . . . . . 46 CYS CA . 28103 1 205 . 1 . 1 46 46 CYS CB C 13 30.723 0.3 . 1 . . . . . 46 CYS CB . 28103 1 206 . 1 . 1 46 46 CYS N N 15 125.039 0.2 . 1 . . . . . 46 CYS N . 28103 1 207 . 1 . 1 47 47 PRO C C 13 179.195 0.3 . 1 . . . . . 47 PRO C . 28103 1 208 . 1 . 1 47 47 PRO CA C 13 64.882 0.3 . 1 . . . . . 47 PRO CA . 28103 1 209 . 1 . 1 47 47 PRO CB C 13 32.041 0.3 . 1 . . . . . 47 PRO CB . 28103 1 210 . 1 . 1 48 48 HIS H H 1 9.794 0.02 . 1 . . . . . 48 HIS H . 28103 1 211 . 1 . 1 48 48 HIS C C 13 179.023 0.3 . 1 . . . . . 48 HIS C . 28103 1 212 . 1 . 1 48 48 HIS CA C 13 58.369 0.3 . 1 . . . . . 48 HIS CA . 28103 1 213 . 1 . 1 48 48 HIS CB C 13 29.061 0.3 . 1 . . . . . 48 HIS CB . 28103 1 214 . 1 . 1 48 48 HIS N N 15 126.105 0.2 . 1 . . . . . 48 HIS N . 28103 1 215 . 1 . 1 49 49 CYS H H 1 10.402 0.02 . 1 . . . . . 49 CYS H . 28103 1 216 . 1 . 1 49 49 CYS C C 13 176.844 0.3 . 1 . . . . . 49 CYS C . 28103 1 217 . 1 . 1 49 49 CYS CA C 13 65.583 0.3 . 1 . . . . . 49 CYS CA . 28103 1 218 . 1 . 1 49 49 CYS CB C 13 29.069 0.3 . 1 . . . . . 49 CYS CB . 28103 1 219 . 1 . 1 49 49 CYS N N 15 129.108 0.2 . 1 . . . . . 49 CYS N . 28103 1 220 . 1 . 1 50 50 TYR H H 1 7.984 0.02 . 1 . . . . . 50 TYR H . 28103 1 221 . 1 . 1 50 50 TYR C C 13 177.238 0.3 . 1 . . . . . 50 TYR C . 28103 1 222 . 1 . 1 50 50 TYR CA C 13 59.494 0.3 . 1 . . . . . 50 TYR CA . 28103 1 223 . 1 . 1 50 50 TYR CB C 13 37.169 0.3 . 1 . . . . . 50 TYR CB . 28103 1 224 . 1 . 1 50 50 TYR N N 15 120.104 0.2 . 1 . . . . . 50 TYR N . 28103 1 225 . 1 . 1 51 51 GLU H H 1 7.844 0.02 . 1 . . . . . 51 GLU H . 28103 1 226 . 1 . 1 51 51 GLU C C 13 177.381 0.3 . 1 . . . . . 51 GLU C . 28103 1 227 . 1 . 1 51 51 GLU CA C 13 58.792 0.3 . 1 . . . . . 51 GLU CA . 28103 1 228 . 1 . 1 51 51 GLU CB C 13 29.331 0.3 . 1 . . . . . 51 GLU CB . 28103 1 229 . 1 . 1 51 51 GLU N N 15 118.925 0.2 . 1 . . . . . 51 GLU N . 28103 1 230 . 1 . 1 52 52 PHE H H 1 7.734 0.02 . 1 . . . . . 52 PHE H . 28103 1 231 . 1 . 1 52 52 PHE C C 13 174.366 0.3 . 1 . . . . . 52 PHE C . 28103 1 232 . 1 . 1 52 52 PHE CA C 13 57.683 0.3 . 1 . . . . . 52 PHE CA . 28103 1 233 . 1 . 1 52 52 PHE CB C 13 41.237 0.3 . 1 . . . . . 52 PHE CB . 28103 1 234 . 1 . 1 52 52 PHE N N 15 115.481 0.2 . 1 . . . . . 52 PHE N . 28103 1 235 . 1 . 1 53 53 GLU H H 1 7.146 0.02 . 1 . . . . . 53 GLU H . 28103 1 236 . 1 . 1 53 53 GLU C C 13 174.033 0.3 . 1 . . . . . 53 GLU C . 28103 1 237 . 1 . 1 53 53 GLU CA C 13 60.04 0.3 . 1 . . . . . 53 GLU CA . 28103 1 238 . 1 . 1 53 53 GLU CB C 13 25.36 0.3 . 1 . . . . . 53 GLU CB . 28103 1 239 . 1 . 1 53 53 GLU N N 15 119.941 0.2 . 1 . . . . . 53 GLU N . 28103 1 240 . 1 . 1 54 54 PRO C C 13 180.089 0.3 . 1 . . . . . 54 PRO C . 28103 1 241 . 1 . 1 54 54 PRO CA C 13 66.183 0.3 . 1 . . . . . 54 PRO CA . 28103 1 242 . 1 . 1 54 54 PRO CB C 13 30.463 0.3 . 1 . . . . . 54 PRO CB . 28103 1 243 . 1 . 1 55 55 THR H H 1 7.106 0.02 . 1 . . . . . 55 THR H . 28103 1 244 . 1 . 1 55 55 THR C C 13 176.572 0.3 . 1 . . . . . 55 THR C . 28103 1 245 . 1 . 1 55 55 THR CA C 13 66.991 0.3 . 1 . . . . . 55 THR CA . 28103 1 246 . 1 . 1 55 55 THR CB C 13 68.106 0.3 . 1 . . . . . 55 THR CB . 28103 1 247 . 1 . 1 55 55 THR N N 15 115.388 0.2 . 1 . . . . . 55 THR N . 28103 1 248 . 1 . 1 56 56 ILE H H 1 7.408 0.02 . 1 . . . . . 56 ILE H . 28103 1 249 . 1 . 1 56 56 ILE C C 13 176.027 0.3 . 1 . . . . . 56 ILE C . 28103 1 250 . 1 . 1 56 56 ILE CA C 13 61.114 0.3 . 1 . . . . . 56 ILE CA . 28103 1 251 . 1 . 1 56 56 ILE CB C 13 36.83 0.3 . 1 . . . . . 56 ILE CB . 28103 1 252 . 1 . 1 56 56 ILE N N 15 121.931 0.2 . 1 . . . . . 56 ILE N . 28103 1 253 . 1 . 1 57 57 GLU H H 1 8.097 0.02 . 1 . . . . . 57 GLU H . 28103 1 254 . 1 . 1 57 57 GLU C C 13 179.301 0.3 . 1 . . . . . 57 GLU C . 28103 1 255 . 1 . 1 57 57 GLU CA C 13 59.751 0.3 . 1 . . . . . 57 GLU CA . 28103 1 256 . 1 . 1 57 57 GLU CB C 13 28.654 0.3 . 1 . . . . . 57 GLU CB . 28103 1 257 . 1 . 1 57 57 GLU N N 15 122.015 0.2 . 1 . . . . . 57 GLU N . 28103 1 258 . 1 . 1 58 58 ALA H H 1 7.362 0.02 . 1 . . . . . 58 ALA H . 28103 1 259 . 1 . 1 58 58 ALA C C 13 179.891 0.3 . 1 . . . . . 58 ALA C . 28103 1 260 . 1 . 1 58 58 ALA CA C 13 54.901 0.3 . 1 . . . . . 58 ALA CA . 28103 1 261 . 1 . 1 58 58 ALA CB C 13 17.966 0.3 . 1 . . . . . 58 ALA CB . 28103 1 262 . 1 . 1 58 58 ALA N N 15 119.681 0.2 . 1 . . . . . 58 ALA N . 28103 1 263 . 1 . 1 59 59 TRP H H 1 8.141 0.02 . 1 . . . . . 59 TRP H . 28103 1 264 . 1 . 1 59 59 TRP C C 13 177.446 0.3 . 1 . . . . . 59 TRP C . 28103 1 265 . 1 . 1 59 59 TRP CA C 13 63.375 0.3 . 1 . . . . . 59 TRP CA . 28103 1 266 . 1 . 1 59 59 TRP CB C 13 28.286 0.3 . 1 . . . . . 59 TRP CB . 28103 1 267 . 1 . 1 59 59 TRP N N 15 121.845 0.2 . 1 . . . . . 59 TRP N . 28103 1 268 . 1 . 1 60 60 VAL H H 1 8.558 0.02 . 1 . . . . . 60 VAL H . 28103 1 269 . 1 . 1 60 60 VAL C C 13 179.584 0.3 . 1 . . . . . 60 VAL C . 28103 1 270 . 1 . 1 60 60 VAL CA C 13 66.777 0.3 . 1 . . . . . 60 VAL CA . 28103 1 271 . 1 . 1 60 60 VAL CB C 13 31.35 0.3 . 1 . . . . . 60 VAL CB . 28103 1 272 . 1 . 1 60 60 VAL N N 15 118.862 0.2 . 1 . . . . . 60 VAL N . 28103 1 273 . 1 . 1 61 61 LYS H H 1 7.387 0.02 . 1 . . . . . 61 LYS H . 28103 1 274 . 1 . 1 61 61 LYS C C 13 178.817 0.3 . 1 . . . . . 61 LYS C . 28103 1 275 . 1 . 1 61 61 LYS CA C 13 59.404 0.3 . 1 . . . . . 61 LYS CA . 28103 1 276 . 1 . 1 61 61 LYS CB C 13 31.984 0.3 . 1 . . . . . 61 LYS CB . 28103 1 277 . 1 . 1 61 61 LYS N N 15 119.535 0.2 . 1 . . . . . 61 LYS N . 28103 1 278 . 1 . 1 62 62 LYS H H 1 7.518 0.02 . 1 . . . . . 62 LYS H . 28103 1 279 . 1 . 1 62 62 LYS C C 13 178.324 0.3 . 1 . . . . . 62 LYS C . 28103 1 280 . 1 . 1 62 62 LYS CA C 13 59.029 0.3 . 1 . . . . . 62 LYS CA . 28103 1 281 . 1 . 1 62 62 LYS CB C 13 31.7 0.3 . 1 . . . . . 62 LYS CB . 28103 1 282 . 1 . 1 62 62 LYS N N 15 119.559 0.2 . 1 . . . . . 62 LYS N . 28103 1 283 . 1 . 1 63 63 GLN H H 1 7.367 0.02 . 1 . . . . . 63 GLN H . 28103 1 284 . 1 . 1 63 63 GLN C C 13 178.368 0.3 . 1 . . . . . 63 GLN C . 28103 1 285 . 1 . 1 63 63 GLN CA C 13 56.602 0.3 . 1 . . . . . 63 GLN CA . 28103 1 286 . 1 . 1 63 63 GLN CB C 13 28.175 0.3 . 1 . . . . . 63 GLN CB . 28103 1 287 . 1 . 1 63 63 GLN N N 15 116.197 0.2 . 1 . . . . . 63 GLN N . 28103 1 288 . 1 . 1 64 64 GLY H H 1 7.311 0.02 . 1 . . . . . 64 GLY H . 28103 1 289 . 1 . 1 64 64 GLY C C 13 175.404 0.3 . 1 . . . . . 64 GLY C . 28103 1 290 . 1 . 1 64 64 GLY CA C 13 47.193 0.3 . 1 . . . . . 64 GLY CA . 28103 1 291 . 1 . 1 64 64 GLY N N 15 105.423 0.2 . 1 . . . . . 64 GLY N . 28103 1 292 . 1 . 1 65 65 ASP H H 1 8.576 0.02 . 1 . . . . . 65 ASP H . 28103 1 293 . 1 . 1 65 65 ASP C C 13 176.424 0.3 . 1 . . . . . 65 ASP C . 28103 1 294 . 1 . 1 65 65 ASP CA C 13 55.349 0.3 . 1 . . . . . 65 ASP CA . 28103 1 295 . 1 . 1 65 65 ASP CB C 13 40.518 0.3 . 1 . . . . . 65 ASP CB . 28103 1 296 . 1 . 1 65 65 ASP N N 15 124.07 0.2 . 1 . . . . . 65 ASP N . 28103 1 297 . 1 . 1 66 66 LYS H H 1 7.613 0.02 . 1 . . . . . 66 LYS H . 28103 1 298 . 1 . 1 66 66 LYS C C 13 177.473 0.3 . 1 . . . . . 66 LYS C . 28103 1 299 . 1 . 1 66 66 LYS CA C 13 57.971 0.3 . 1 . . . . . 66 LYS CA . 28103 1 300 . 1 . 1 66 66 LYS CB C 13 33.113 0.3 . 1 . . . . . 66 LYS CB . 28103 1 301 . 1 . 1 66 66 LYS N N 15 116.228 0.2 . 1 . . . . . 66 LYS N . 28103 1 302 . 1 . 1 67 67 ILE H H 1 7.15 0.02 . 1 . . . . . 67 ILE H . 28103 1 303 . 1 . 1 67 67 ILE C C 13 173.565 0.3 . 1 . . . . . 67 ILE C . 28103 1 304 . 1 . 1 67 67 ILE CA C 13 58.349 0.3 . 1 . . . . . 67 ILE CA . 28103 1 305 . 1 . 1 67 67 ILE CB C 13 42.242 0.3 . 1 . . . . . 67 ILE CB . 28103 1 306 . 1 . 1 67 67 ILE N N 15 107.423 0.2 . 1 . . . . . 67 ILE N . 28103 1 307 . 1 . 1 68 68 ALA H H 1 8.481 0.02 . 1 . . . . . 68 ALA H . 28103 1 308 . 1 . 1 68 68 ALA C C 13 175.258 0.3 . 1 . . . . . 68 ALA C . 28103 1 309 . 1 . 1 68 68 ALA CA C 13 51.167 0.3 . 1 . . . . . 68 ALA CA . 28103 1 310 . 1 . 1 68 68 ALA CB C 13 19.995 0.3 . 1 . . . . . 68 ALA CB . 28103 1 311 . 1 . 1 68 68 ALA N N 15 124.993 0.2 . 1 . . . . . 68 ALA N . 28103 1 312 . 1 . 1 69 69 PHE H H 1 8.901 0.02 . 1 . . . . . 69 PHE H . 28103 1 313 . 1 . 1 69 69 PHE C C 13 174.632 0.3 . 1 . . . . . 69 PHE C . 28103 1 314 . 1 . 1 69 69 PHE CA C 13 56.994 0.3 . 1 . . . . . 69 PHE CA . 28103 1 315 . 1 . 1 69 69 PHE CB C 13 41.453 0.3 . 1 . . . . . 69 PHE CB . 28103 1 316 . 1 . 1 69 69 PHE N N 15 125.81 0.2 . 1 . . . . . 69 PHE N . 28103 1 317 . 1 . 1 70 70 LYS H H 1 8.265 0.02 . 1 . . . . . 70 LYS H . 28103 1 318 . 1 . 1 70 70 LYS C C 13 172.242 0.3 . 1 . . . . . 70 LYS C . 28103 1 319 . 1 . 1 70 70 LYS CA C 13 54.85 0.3 . 1 . . . . . 70 LYS CA . 28103 1 320 . 1 . 1 70 70 LYS CB C 13 35.855 0.3 . 1 . . . . . 70 LYS CB . 28103 1 321 . 1 . 1 70 70 LYS N N 15 127.562 0.2 . 1 . . . . . 70 LYS N . 28103 1 322 . 1 . 1 71 71 ARG H H 1 8.056 0.02 . 1 . . . . . 71 ARG H . 28103 1 323 . 1 . 1 71 71 ARG C C 13 174.826 0.3 . 1 . . . . . 71 ARG C . 28103 1 324 . 1 . 1 71 71 ARG CA C 13 53.87 0.3 . 1 . . . . . 71 ARG CA . 28103 1 325 . 1 . 1 71 71 ARG CB C 13 32.998 0.3 . 1 . . . . . 71 ARG CB . 28103 1 326 . 1 . 1 71 71 ARG N N 15 117.793 0.2 . 1 . . . . . 71 ARG N . 28103 1 327 . 1 . 1 72 72 VAL H H 1 8.186 0.02 . 1 . . . . . 72 VAL H . 28103 1 328 . 1 . 1 72 72 VAL C C 13 172.411 0.3 . 1 . . . . . 72 VAL C . 28103 1 329 . 1 . 1 72 72 VAL CA C 13 58.48 0.3 . 1 . . . . . 72 VAL CA . 28103 1 330 . 1 . 1 72 72 VAL CB C 13 35.02 0.3 . 1 . . . . . 72 VAL CB . 28103 1 331 . 1 . 1 72 72 VAL N N 15 119.818 0.2 . 1 . . . . . 72 VAL N . 28103 1 332 . 1 . 1 73 73 PRO C C 13 175.411 0.3 . 1 . . . . . 73 PRO C . 28103 1 333 . 1 . 1 73 73 PRO CA C 13 61.71 0.3 . 1 . . . . . 73 PRO CA . 28103 1 334 . 1 . 1 73 73 PRO CB C 13 31.216 0.3 . 1 . . . . . 73 PRO CB . 28103 1 335 . 1 . 1 74 74 VAL H H 1 7.613 0.02 . 1 . . . . . 74 VAL H . 28103 1 336 . 1 . 1 74 74 VAL C C 13 175.117 0.3 . 1 . . . . . 74 VAL C . 28103 1 337 . 1 . 1 74 74 VAL CA C 13 61.379 0.3 . 1 . . . . . 74 VAL CA . 28103 1 338 . 1 . 1 74 74 VAL CB C 13 34.605 0.3 . 1 . . . . . 74 VAL CB . 28103 1 339 . 1 . 1 74 74 VAL N N 15 118.018 0.2 . 1 . . . . . 74 VAL N . 28103 1 340 . 1 . 1 75 75 ALA H H 1 8.596 0.02 . 1 . . . . . 75 ALA H . 28103 1 341 . 1 . 1 75 75 ALA C C 13 175.853 0.3 . 1 . . . . . 75 ALA C . 28103 1 342 . 1 . 1 75 75 ALA CA C 13 49.198 0.3 . 1 . . . . . 75 ALA CA . 28103 1 343 . 1 . 1 75 75 ALA CB C 13 18.086 0.3 . 1 . . . . . 75 ALA CB . 28103 1 344 . 1 . 1 75 75 ALA N N 15 132.172 0.2 . 1 . . . . . 75 ALA N . 28103 1 345 . 1 . 1 76 76 PHE H H 1 8.784 0.02 . 1 . . . . . 76 PHE H . 28103 1 346 . 1 . 1 76 76 PHE C C 13 175.2 0.3 . 1 . . . . . 76 PHE C . 28103 1 347 . 1 . 1 76 76 PHE CA C 13 60.351 0.3 . 1 . . . . . 76 PHE CA . 28103 1 348 . 1 . 1 76 76 PHE CB C 13 39.283 0.3 . 1 . . . . . 76 PHE CB . 28103 1 349 . 1 . 1 76 76 PHE N N 15 121.914 0.2 . 1 . . . . . 76 PHE N . 28103 1 350 . 1 . 1 77 77 ARG H H 1 7.018 0.02 . 1 . . . . . 77 ARG H . 28103 1 351 . 1 . 1 77 77 ARG C C 13 176.858 0.3 . 1 . . . . . 77 ARG C . 28103 1 352 . 1 . 1 77 77 ARG CA C 13 54.219 0.3 . 1 . . . . . 77 ARG CA . 28103 1 353 . 1 . 1 77 77 ARG CB C 13 33.863 0.3 . 1 . . . . . 77 ARG CB . 28103 1 354 . 1 . 1 77 77 ARG N N 15 111.661 0.2 . 1 . . . . . 77 ARG N . 28103 1 355 . 1 . 1 78 78 ASP H H 1 8.855 0.02 . 1 . . . . . 78 ASP H . 28103 1 356 . 1 . 1 78 78 ASP C C 13 178.093 0.3 . 1 . . . . . 78 ASP C . 28103 1 357 . 1 . 1 78 78 ASP CA C 13 57.766 0.3 . 1 . . . . . 78 ASP CA . 28103 1 358 . 1 . 1 78 78 ASP CB C 13 40.237 0.3 . 1 . . . . . 78 ASP CB . 28103 1 359 . 1 . 1 78 78 ASP N N 15 122.767 0.2 . 1 . . . . . 78 ASP N . 28103 1 360 . 1 . 1 79 79 ASP H H 1 8.391 0.02 . 1 . . . . . 79 ASP H . 28103 1 361 . 1 . 1 79 79 ASP C C 13 175.619 0.3 . 1 . . . . . 79 ASP C . 28103 1 362 . 1 . 1 79 79 ASP CA C 13 55.712 0.3 . 1 . . . . . 79 ASP CA . 28103 1 363 . 1 . 1 79 79 ASP CB C 13 39.679 0.3 . 1 . . . . . 79 ASP CB . 28103 1 364 . 1 . 1 79 79 ASP N N 15 115.634 0.2 . 1 . . . . . 79 ASP N . 28103 1 365 . 1 . 1 80 80 PHE H H 1 7.272 0.02 . 1 . . . . . 80 PHE H . 28103 1 366 . 1 . 1 80 80 PHE C C 13 176.494 0.3 . 1 . . . . . 80 PHE C . 28103 1 367 . 1 . 1 80 80 PHE CA C 13 55.468 0.3 . 1 . . . . . 80 PHE CA . 28103 1 368 . 1 . 1 80 80 PHE CB C 13 39.112 0.3 . 1 . . . . . 80 PHE CB . 28103 1 369 . 1 . 1 80 80 PHE N N 15 111.798 0.2 . 1 . . . . . 80 PHE N . 28103 1 370 . 1 . 1 81 81 VAL H H 1 7.583 0.02 . 1 . . . . . 81 VAL H . 28103 1 371 . 1 . 1 81 81 VAL C C 13 175.604 0.3 . 1 . . . . . 81 VAL C . 28103 1 372 . 1 . 1 81 81 VAL CA C 13 68.915 0.3 . 1 . . . . . 81 VAL CA . 28103 1 373 . 1 . 1 81 81 VAL CB C 13 29.652 0.3 . 1 . . . . . 81 VAL CB . 28103 1 374 . 1 . 1 81 81 VAL N N 15 124.028 0.2 . 1 . . . . . 81 VAL N . 28103 1 375 . 1 . 1 82 82 PRO C C 13 179.632 0.3 . 1 . . . . . 82 PRO C . 28103 1 376 . 1 . 1 82 82 PRO CA C 13 67.145 0.3 . 1 . . . . . 82 PRO CA . 28103 1 377 . 1 . 1 82 82 PRO CB C 13 32.489 0.3 . 1 . . . . . 82 PRO CB . 28103 1 378 . 1 . 1 83 83 HIS H H 1 8.179 0.02 . 1 . . . . . 83 HIS H . 28103 1 379 . 1 . 1 83 83 HIS C C 13 178.243 0.3 . 1 . . . . . 83 HIS C . 28103 1 380 . 1 . 1 83 83 HIS CA C 13 58.509 0.3 . 1 . . . . . 83 HIS CA . 28103 1 381 . 1 . 1 83 83 HIS CB C 13 32.083 0.3 . 1 . . . . . 83 HIS CB . 28103 1 382 . 1 . 1 83 83 HIS N N 15 117.868 0.2 . 1 . . . . . 83 HIS N . 28103 1 383 . 1 . 1 84 84 SER H H 1 7.923 0.02 . 1 . . . . . 84 SER H . 28103 1 384 . 1 . 1 84 84 SER C C 13 175.373 0.3 . 1 . . . . . 84 SER C . 28103 1 385 . 1 . 1 84 84 SER CA C 13 62.086 0.3 . 1 . . . . . 84 SER CA . 28103 1 386 . 1 . 1 84 84 SER CB C 13 62.684 0.3 . 1 . . . . . 84 SER CB . 28103 1 387 . 1 . 1 84 84 SER N N 15 118.498 0.2 . 1 . . . . . 84 SER N . 28103 1 388 . 1 . 1 85 85 LYS H H 1 8.32 0.02 . 1 . . . . . 85 LYS H . 28103 1 389 . 1 . 1 85 85 LYS C C 13 177.333 0.3 . 1 . . . . . 85 LYS C . 28103 1 390 . 1 . 1 85 85 LYS CA C 13 61.215 0.3 . 1 . . . . . 85 LYS CA . 28103 1 391 . 1 . 1 85 85 LYS CB C 13 32.815 0.3 . 1 . . . . . 85 LYS CB . 28103 1 392 . 1 . 1 85 85 LYS N N 15 121.963 0.2 . 1 . . . . . 85 LYS N . 28103 1 393 . 1 . 1 86 86 LEU H H 1 8.393 0.02 . 1 . . . . . 86 LEU H . 28103 1 394 . 1 . 1 86 86 LEU C C 13 177.378 0.3 . 1 . . . . . 86 LEU C . 28103 1 395 . 1 . 1 86 86 LEU CA C 13 59.541 0.3 . 1 . . . . . 86 LEU CA . 28103 1 396 . 1 . 1 86 86 LEU CB C 13 40.237 0.3 . 1 . . . . . 86 LEU CB . 28103 1 397 . 1 . 1 86 86 LEU N N 15 119.701 0.2 . 1 . . . . . 86 LEU N . 28103 1 398 . 1 . 1 87 87 PHE H H 1 7.564 0.02 . 1 . . . . . 87 PHE H . 28103 1 399 . 1 . 1 87 87 PHE C C 13 177.264 0.3 . 1 . . . . . 87 PHE C . 28103 1 400 . 1 . 1 87 87 PHE CA C 13 63.024 0.3 . 1 . . . . . 87 PHE CA . 28103 1 401 . 1 . 1 87 87 PHE CB C 13 38.732 0.3 . 1 . . . . . 87 PHE CB . 28103 1 402 . 1 . 1 87 87 PHE N N 15 116.079 0.2 . 1 . . . . . 87 PHE N . 28103 1 403 . 1 . 1 88 88 TYR H H 1 8.055 0.02 . 1 . . . . . 88 TYR H . 28103 1 404 . 1 . 1 88 88 TYR C C 13 178.812 0.3 . 1 . . . . . 88 TYR C . 28103 1 405 . 1 . 1 88 88 TYR CA C 13 63.322 0.3 . 1 . . . . . 88 TYR CA . 28103 1 406 . 1 . 1 88 88 TYR CB C 13 38.43 0.3 . 1 . . . . . 88 TYR CB . 28103 1 407 . 1 . 1 88 88 TYR N N 15 115.765 0.2 . 1 . . . . . 88 TYR N . 28103 1 408 . 1 . 1 89 89 ALA H H 1 9.414 0.02 . 1 . . . . . 89 ALA H . 28103 1 409 . 1 . 1 89 89 ALA C C 13 178.96 0.3 . 1 . . . . . 89 ALA C . 28103 1 410 . 1 . 1 89 89 ALA CA C 13 55.682 0.3 . 1 . . . . . 89 ALA CA . 28103 1 411 . 1 . 1 89 89 ALA CB C 13 18.288 0.3 . 1 . . . . . 89 ALA CB . 28103 1 412 . 1 . 1 89 89 ALA N N 15 127.208 0.2 . 1 . . . . . 89 ALA N . 28103 1 413 . 1 . 1 90 90 LEU H H 1 8.4 0.02 . 1 . . . . . 90 LEU H . 28103 1 414 . 1 . 1 90 90 LEU C C 13 180.041 0.3 . 1 . . . . . 90 LEU C . 28103 1 415 . 1 . 1 90 90 LEU CA C 13 58.013 0.3 . 1 . . . . . 90 LEU CA . 28103 1 416 . 1 . 1 90 90 LEU CB C 13 41.016 0.3 . 1 . . . . . 90 LEU CB . 28103 1 417 . 1 . 1 90 90 LEU N N 15 115.789 0.2 . 1 . . . . . 90 LEU N . 28103 1 418 . 1 . 1 91 91 ALA H H 1 8.056 0.02 . 1 . . . . . 91 ALA H . 28103 1 419 . 1 . 1 91 91 ALA C C 13 181.125 0.3 . 1 . . . . . 91 ALA C . 28103 1 420 . 1 . 1 91 91 ALA CA C 13 54.904 0.3 . 1 . . . . . 91 ALA CA . 28103 1 421 . 1 . 1 91 91 ALA CB C 13 16.865 0.3 . 1 . . . . . 91 ALA CB . 28103 1 422 . 1 . 1 91 91 ALA N N 15 121.641 0.2 . 1 . . . . . 91 ALA N . 28103 1 423 . 1 . 1 92 92 ALA H H 1 8.128 0.02 . 1 . . . . . 92 ALA H . 28103 1 424 . 1 . 1 92 92 ALA C C 13 179.697 0.3 . 1 . . . . . 92 ALA C . 28103 1 425 . 1 . 1 92 92 ALA CA C 13 55.203 0.3 . 1 . . . . . 92 ALA CA . 28103 1 426 . 1 . 1 92 92 ALA CB C 13 17.362 0.3 . 1 . . . . . 92 ALA CB . 28103 1 427 . 1 . 1 92 92 ALA N N 15 123.785 0.2 . 1 . . . . . 92 ALA N . 28103 1 428 . 1 . 1 93 93 LEU H H 1 7.454 0.02 . 1 . . . . . 93 LEU H . 28103 1 429 . 1 . 1 93 93 LEU C C 13 177.398 0.3 . 1 . . . . . 93 LEU C . 28103 1 430 . 1 . 1 93 93 LEU CA C 13 55.641 0.3 . 1 . . . . . 93 LEU CA . 28103 1 431 . 1 . 1 93 93 LEU CB C 13 43.023 0.3 . 1 . . . . . 93 LEU CB . 28103 1 432 . 1 . 1 93 93 LEU N N 15 116.059 0.2 . 1 . . . . . 93 LEU N . 28103 1 433 . 1 . 1 94 94 GLY H H 1 7.833 0.02 . 1 . . . . . 94 GLY H . 28103 1 434 . 1 . 1 94 94 GLY C C 13 175.867 0.3 . 1 . . . . . 94 GLY C . 28103 1 435 . 1 . 1 94 94 GLY CA C 13 46.382 0.3 . 1 . . . . . 94 GLY CA . 28103 1 436 . 1 . 1 94 94 GLY N N 15 107.832 0.2 . 1 . . . . . 94 GLY N . 28103 1 437 . 1 . 1 95 95 VAL H H 1 7.585 0.02 . 1 . . . . . 95 VAL H . 28103 1 438 . 1 . 1 95 95 VAL C C 13 176.206 0.3 . 1 . . . . . 95 VAL C . 28103 1 439 . 1 . 1 95 95 VAL CA C 13 60.428 0.3 . 1 . . . . . 95 VAL CA . 28103 1 440 . 1 . 1 95 95 VAL CB C 13 32.321 0.3 . 1 . . . . . 95 VAL CB . 28103 1 441 . 1 . 1 95 95 VAL N N 15 107.901 0.2 . 1 . . . . . 95 VAL N . 28103 1 442 . 1 . 1 96 96 SER H H 1 7.711 0.02 . 1 . . . . . 96 SER H . 28103 1 443 . 1 . 1 96 96 SER C C 13 177.213 0.3 . 1 . . . . . 96 SER C . 28103 1 444 . 1 . 1 96 96 SER CA C 13 63.27 0.3 . 1 . . . . . 96 SER CA . 28103 1 445 . 1 . 1 96 96 SER CB C 13 61.824 0.3 . 1 . . . . . 96 SER CB . 28103 1 446 . 1 . 1 96 96 SER N N 15 117.325 0.2 . 1 . . . . . 96 SER N . 28103 1 447 . 1 . 1 97 97 GLU C C 13 178.147 0.3 . 1 . . . . . 97 GLU C . 28103 1 448 . 1 . 1 97 97 GLU CA C 13 59.624 0.3 . 1 . . . . . 97 GLU CA . 28103 1 449 . 1 . 1 97 97 GLU CB C 13 28.61 0.3 . 1 . . . . . 97 GLU CB . 28103 1 450 . 1 . 1 98 98 LYS H H 1 7.538 0.02 . 1 . . . . . 98 LYS H . 28103 1 451 . 1 . 1 98 98 LYS C C 13 178.371 0.3 . 1 . . . . . 98 LYS C . 28103 1 452 . 1 . 1 98 98 LYS CA C 13 59.02 0.3 . 1 . . . . . 98 LYS CA . 28103 1 453 . 1 . 1 98 98 LYS CB C 13 32.847 0.3 . 1 . . . . . 98 LYS CB . 28103 1 454 . 1 . 1 98 98 LYS N N 15 118.206 0.2 . 1 . . . . . 98 LYS N . 28103 1 455 . 1 . 1 99 99 VAL H H 1 7.729 0.02 . 1 . . . . . 99 VAL H . 28103 1 456 . 1 . 1 99 99 VAL C C 13 176.145 0.3 . 1 . . . . . 99 VAL C . 28103 1 457 . 1 . 1 99 99 VAL CA C 13 62.639 0.3 . 1 . . . . . 99 VAL CA . 28103 1 458 . 1 . 1 99 99 VAL CB C 13 33.023 0.3 . 1 . . . . . 99 VAL CB . 28103 1 459 . 1 . 1 99 99 VAL N N 15 111.474 0.2 . 1 . . . . . 99 VAL N . 28103 1 460 . 1 . 1 100 100 THR H H 1 7.586 0.02 . 1 . . . . . 100 THR H . 28103 1 461 . 1 . 1 100 100 THR CA C 13 68.72 0.3 . 1 . . . . . 100 THR CA . 28103 1 462 . 1 . 1 100 100 THR CB C 13 71.71 0.3 . 1 . . . . . 100 THR CB . 28103 1 463 . 1 . 1 100 100 THR N N 15 119.688 0.2 . 1 . . . . . 100 THR N . 28103 1 464 . 1 . 1 101 101 PRO C C 13 178.849 0.3 . 1 . . . . . 101 PRO C . 28103 1 465 . 1 . 1 101 101 PRO CA C 13 67.086 0.3 . 1 . . . . . 101 PRO CA . 28103 1 466 . 1 . 1 101 101 PRO CB C 13 30.706 0.3 . 1 . . . . . 101 PRO CB . 28103 1 467 . 1 . 1 102 102 ALA H H 1 7.43 0.02 . 1 . . . . . 102 ALA H . 28103 1 468 . 1 . 1 102 102 ALA C C 13 180.415 0.3 . 1 . . . . . 102 ALA C . 28103 1 469 . 1 . 1 102 102 ALA CA C 13 55.273 0.3 . 1 . . . . . 102 ALA CA . 28103 1 470 . 1 . 1 102 102 ALA CB C 13 17.901 0.3 . 1 . . . . . 102 ALA CB . 28103 1 471 . 1 . 1 102 102 ALA N N 15 120.488 0.2 . 1 . . . . . 102 ALA N . 28103 1 472 . 1 . 1 103 103 VAL H H 1 8.031 0.02 . 1 . . . . . 103 VAL H . 28103 1 473 . 1 . 1 103 103 VAL C C 13 177.226 0.3 . 1 . . . . . 103 VAL C . 28103 1 474 . 1 . 1 103 103 VAL CA C 13 66.832 0.3 . 1 . . . . . 103 VAL CA . 28103 1 475 . 1 . 1 103 103 VAL CB C 13 31.298 0.3 . 1 . . . . . 103 VAL CB . 28103 1 476 . 1 . 1 103 103 VAL N N 15 121.641 0.2 . 1 . . . . . 103 VAL N . 28103 1 477 . 1 . 1 104 104 PHE H H 1 7.956 0.02 . 1 . . . . . 104 PHE H . 28103 1 478 . 1 . 1 104 104 PHE C C 13 178.338 0.3 . 1 . . . . . 104 PHE C . 28103 1 479 . 1 . 1 104 104 PHE CA C 13 63.456 0.3 . 1 . . . . . 104 PHE CA . 28103 1 480 . 1 . 1 104 104 PHE CB C 13 39.625 0.3 . 1 . . . . . 104 PHE CB . 28103 1 481 . 1 . 1 104 104 PHE N N 15 115.343 0.2 . 1 . . . . . 104 PHE N . 28103 1 482 . 1 . 1 105 105 ASN H H 1 8.097 0.02 . 1 . . . . . 105 ASN H . 28103 1 483 . 1 . 1 105 105 ASN C C 13 176.953 0.3 . 1 . . . . . 105 ASN C . 28103 1 484 . 1 . 1 105 105 ASN CA C 13 57.727 0.3 . 1 . . . . . 105 ASN CA . 28103 1 485 . 1 . 1 105 105 ASN CB C 13 39.355 0.3 . 1 . . . . . 105 ASN CB . 28103 1 486 . 1 . 1 105 105 ASN N N 15 115.383 0.2 . 1 . . . . . 105 ASN N . 28103 1 487 . 1 . 1 106 106 ALA H H 1 8.134 0.02 . 1 . . . . . 106 ALA H . 28103 1 488 . 1 . 1 106 106 ALA C C 13 178.426 0.3 . 1 . . . . . 106 ALA C . 28103 1 489 . 1 . 1 106 106 ALA CA C 13 55.385 0.3 . 1 . . . . . 106 ALA CA . 28103 1 490 . 1 . 1 106 106 ALA CB C 13 16.876 0.3 . 1 . . . . . 106 ALA CB . 28103 1 491 . 1 . 1 106 106 ALA N N 15 124.102 0.2 . 1 . . . . . 106 ALA N . 28103 1 492 . 1 . 1 107 107 ILE H H 1 7.131 0.02 . 1 . . . . . 107 ILE H . 28103 1 493 . 1 . 1 107 107 ILE C C 13 178.007 0.3 . 1 . . . . . 107 ILE C . 28103 1 494 . 1 . 1 107 107 ILE CA C 13 64.657 0.3 . 1 . . . . . 107 ILE CA . 28103 1 495 . 1 . 1 107 107 ILE CB C 13 39.662 0.3 . 1 . . . . . 107 ILE CB . 28103 1 496 . 1 . 1 107 107 ILE N N 15 115.672 0.2 . 1 . . . . . 107 ILE N . 28103 1 497 . 1 . 1 108 108 HIS H H 1 7.758 0.02 . 1 . . . . . 108 HIS H . 28103 1 498 . 1 . 1 108 108 HIS C C 13 177.108 0.3 . 1 . . . . . 108 HIS C . 28103 1 499 . 1 . 1 108 108 HIS CA C 13 59.498 0.3 . 1 . . . . . 108 HIS CA . 28103 1 500 . 1 . 1 108 108 HIS CB C 13 31.514 0.3 . 1 . . . . . 108 HIS CB . 28103 1 501 . 1 . 1 108 108 HIS N N 15 114.063 0.2 . 1 . . . . . 108 HIS N . 28103 1 502 . 1 . 1 109 109 LYS H H 1 8.29 0.02 . 1 . . . . . 109 LYS H . 28103 1 503 . 1 . 1 109 109 LYS C C 13 178.069 0.3 . 1 . . . . . 109 LYS C . 28103 1 504 . 1 . 1 109 109 LYS CA C 13 57.163 0.3 . 1 . . . . . 109 LYS CA . 28103 1 505 . 1 . 1 109 109 LYS CB C 13 32.46 0.3 . 1 . . . . . 109 LYS CB . 28103 1 506 . 1 . 1 109 109 LYS N N 15 117.528 0.2 . 1 . . . . . 109 LYS N . 28103 1 507 . 1 . 1 110 110 GLU H H 1 7.158 0.02 . 1 . . . . . 110 GLU H . 28103 1 508 . 1 . 1 110 110 GLU C C 13 176.011 0.3 . 1 . . . . . 110 GLU C . 28103 1 509 . 1 . 1 110 110 GLU CA C 13 56.714 0.3 . 1 . . . . . 110 GLU CA . 28103 1 510 . 1 . 1 110 110 GLU CB C 13 28.672 0.3 . 1 . . . . . 110 GLU CB . 28103 1 511 . 1 . 1 110 110 GLU N N 15 115.293 0.2 . 1 . . . . . 110 GLU N . 28103 1 512 . 1 . 1 111 111 LYS H H 1 6.811 0.02 . 1 . . . . . 111 LYS H . 28103 1 513 . 1 . 1 111 111 LYS C C 13 173.839 0.3 . 1 . . . . . 111 LYS C . 28103 1 514 . 1 . 1 111 111 LYS CA C 13 56.772 0.3 . 1 . . . . . 111 LYS CA . 28103 1 515 . 1 . 1 111 111 LYS CB C 13 28.175 0.3 . 1 . . . . . 111 LYS CB . 28103 1 516 . 1 . 1 111 111 LYS N N 15 113.294 0.2 . 1 . . . . . 111 LYS N . 28103 1 517 . 1 . 1 112 112 ASN H H 1 8 0.02 . 1 . . . . . 112 ASN H . 28103 1 518 . 1 . 1 112 112 ASN C C 13 174.192 0.3 . 1 . . . . . 112 ASN C . 28103 1 519 . 1 . 1 112 112 ASN CA C 13 50.876 0.3 . 1 . . . . . 112 ASN CA . 28103 1 520 . 1 . 1 112 112 ASN CB C 13 37.725 0.3 . 1 . . . . . 112 ASN CB . 28103 1 521 . 1 . 1 112 112 ASN N N 15 117.652 0.2 . 1 . . . . . 112 ASN N . 28103 1 522 . 1 . 1 113 113 TYR H H 1 7.642 0.02 . 1 . . . . . 113 TYR H . 28103 1 523 . 1 . 1 113 113 TYR C C 13 175.12 0.3 . 1 . . . . . 113 TYR C . 28103 1 524 . 1 . 1 113 113 TYR CA C 13 59.002 0.3 . 1 . . . . . 113 TYR CA . 28103 1 525 . 1 . 1 113 113 TYR CB C 13 37.199 0.3 . 1 . . . . . 113 TYR CB . 28103 1 526 . 1 . 1 113 113 TYR N N 15 116.91 0.2 . 1 . . . . . 113 TYR N . 28103 1 527 . 1 . 1 114 114 LEU H H 1 7.751 0.02 . 1 . . . . . 114 LEU H . 28103 1 528 . 1 . 1 114 114 LEU C C 13 175.961 0.3 . 1 . . . . . 114 LEU C . 28103 1 529 . 1 . 1 114 114 LEU CA C 13 55.522 0.3 . 1 . . . . . 114 LEU CA . 28103 1 530 . 1 . 1 114 114 LEU CB C 13 39.299 0.3 . 1 . . . . . 114 LEU CB . 28103 1 531 . 1 . 1 114 114 LEU N N 15 111.648 0.2 . 1 . . . . . 114 LEU N . 28103 1 532 . 1 . 1 115 115 LEU H H 1 8.6 0.02 . 1 . . . . . 115 LEU H . 28103 1 533 . 1 . 1 115 115 LEU C C 13 176.3 0.3 . 1 . . . . . 115 LEU C . 28103 1 534 . 1 . 1 115 115 LEU CA C 13 56.09 0.3 . 1 . . . . . 115 LEU CA . 28103 1 535 . 1 . 1 115 115 LEU CB C 13 43.158 0.3 . 1 . . . . . 115 LEU CB . 28103 1 536 . 1 . 1 115 115 LEU N N 15 115.815 0.2 . 1 . . . . . 115 LEU N . 28103 1 537 . 1 . 1 116 116 THR H H 1 7.079 0.02 . 1 . . . . . 116 THR H . 28103 1 538 . 1 . 1 116 116 THR C C 13 172.678 0.3 . 1 . . . . . 116 THR C . 28103 1 539 . 1 . 1 116 116 THR CA C 13 57.215 0.3 . 1 . . . . . 116 THR CA . 28103 1 540 . 1 . 1 116 116 THR CB C 13 70.524 0.3 . 1 . . . . . 116 THR CB . 28103 1 541 . 1 . 1 116 116 THR N N 15 104.672 0.2 . 1 . . . . . 116 THR N . 28103 1 542 . 1 . 1 117 117 PRO C C 13 178.097 0.3 . 1 . . . . . 117 PRO C . 28103 1 543 . 1 . 1 117 117 PRO CA C 13 64.663 0.3 . 1 . . . . . 117 PRO CA . 28103 1 544 . 1 . 1 117 117 PRO CB C 13 28.837 0.3 . 1 . . . . . 117 PRO CB . 28103 1 545 . 1 . 1 118 118 GLN H H 1 7.93 0.02 . 1 . . . . . 118 GLN H . 28103 1 546 . 1 . 1 118 118 GLN C C 13 177.384 0.3 . 1 . . . . . 118 GLN C . 28103 1 547 . 1 . 1 118 118 GLN CA C 13 59.767 0.3 . 1 . . . . . 118 GLN CA . 28103 1 548 . 1 . 1 118 118 GLN CB C 13 27.649 0.3 . 1 . . . . . 118 GLN CB . 28103 1 549 . 1 . 1 118 118 GLN N N 15 116.094 0.2 . 1 . . . . . 118 GLN N . 28103 1 550 . 1 . 1 119 119 ALA H H 1 7.604 0.02 . 1 . . . . . 119 ALA H . 28103 1 551 . 1 . 1 119 119 ALA C C 13 182.012 0.3 . 1 . . . . . 119 ALA C . 28103 1 552 . 1 . 1 119 119 ALA CA C 13 55.229 0.3 . 1 . . . . . 119 ALA CA . 28103 1 553 . 1 . 1 119 119 ALA CB C 13 18.578 0.3 . 1 . . . . . 119 ALA CB . 28103 1 554 . 1 . 1 119 119 ALA N N 15 121.033 0.2 . 1 . . . . . 119 ALA N . 28103 1 555 . 1 . 1 120 120 GLN H H 1 8.059 0.02 . 1 . . . . . 120 GLN H . 28103 1 556 . 1 . 1 120 120 GLN C C 13 176.834 0.3 . 1 . . . . . 120 GLN C . 28103 1 557 . 1 . 1 120 120 GLN CA C 13 59.728 0.3 . 1 . . . . . 120 GLN CA . 28103 1 558 . 1 . 1 120 120 GLN CB C 13 28.088 0.3 . 1 . . . . . 120 GLN CB . 28103 1 559 . 1 . 1 120 120 GLN N N 15 117.599 0.2 . 1 . . . . . 120 GLN N . 28103 1 560 . 1 . 1 121 121 ALA H H 1 8.813 0.02 . 1 . . . . . 121 ALA H . 28103 1 561 . 1 . 1 121 121 ALA C C 13 179.548 0.3 . 1 . . . . . 121 ALA C . 28103 1 562 . 1 . 1 121 121 ALA CA C 13 55.338 0.3 . 1 . . . . . 121 ALA CA . 28103 1 563 . 1 . 1 121 121 ALA CB C 13 17.837 0.3 . 1 . . . . . 121 ALA CB . 28103 1 564 . 1 . 1 121 121 ALA N N 15 121.922 0.2 . 1 . . . . . 121 ALA N . 28103 1 565 . 1 . 1 122 122 ASP H H 1 8.146 0.02 . 1 . . . . . 122 ASP H . 28103 1 566 . 1 . 1 122 122 ASP C C 13 178.873 0.3 . 1 . . . . . 122 ASP C . 28103 1 567 . 1 . 1 122 122 ASP CA C 13 57.946 0.3 . 1 . . . . . 122 ASP CA . 28103 1 568 . 1 . 1 122 122 ASP CB C 13 39.868 0.3 . 1 . . . . . 122 ASP CB . 28103 1 569 . 1 . 1 122 122 ASP N N 15 117.764 0.2 . 1 . . . . . 122 ASP N . 28103 1 570 . 1 . 1 123 123 PHE H H 1 7.679 0.02 . 1 . . . . . 123 PHE H . 28103 1 571 . 1 . 1 123 123 PHE C C 13 178.887 0.3 . 1 . . . . . 123 PHE C . 28103 1 572 . 1 . 1 123 123 PHE CA C 13 61.063 0.3 . 1 . . . . . 123 PHE CA . 28103 1 573 . 1 . 1 123 123 PHE CB C 13 39.653 0.3 . 1 . . . . . 123 PHE CB . 28103 1 574 . 1 . 1 123 123 PHE N N 15 119.714 0.2 . 1 . . . . . 123 PHE N . 28103 1 575 . 1 . 1 124 124 LEU H H 1 9.111 0.02 . 1 . . . . . 124 LEU H . 28103 1 576 . 1 . 1 124 124 LEU C C 13 179.396 0.3 . 1 . . . . . 124 LEU C . 28103 1 577 . 1 . 1 124 124 LEU CA C 13 57.569 0.3 . 1 . . . . . 124 LEU CA . 28103 1 578 . 1 . 1 124 124 LEU CB C 13 39.171 0.3 . 1 . . . . . 124 LEU CB . 28103 1 579 . 1 . 1 124 124 LEU N N 15 123.082 0.2 . 1 . . . . . 124 LEU N . 28103 1 580 . 1 . 1 125 125 ALA H H 1 7.925 0.02 . 1 . . . . . 125 ALA H . 28103 1 581 . 1 . 1 125 125 ALA C C 13 181.543 0.3 . 1 . . . . . 125 ALA C . 28103 1 582 . 1 . 1 125 125 ALA CA C 13 55.159 0.3 . 1 . . . . . 125 ALA CA . 28103 1 583 . 1 . 1 125 125 ALA CB C 13 17.832 0.3 . 1 . . . . . 125 ALA CB . 28103 1 584 . 1 . 1 125 125 ALA N N 15 123.727 0.2 . 1 . . . . . 125 ALA N . 28103 1 585 . 1 . 1 126 126 THR H H 1 7.374 0.02 . 1 . . . . . 126 THR H . 28103 1 586 . 1 . 1 126 126 THR C C 13 174.661 0.3 . 1 . . . . . 126 THR C . 28103 1 587 . 1 . 1 126 126 THR CA C 13 64.23 0.3 . 1 . . . . . 126 THR CA . 28103 1 588 . 1 . 1 126 126 THR CB C 13 69.945 0.3 . 1 . . . . . 126 THR CB . 28103 1 589 . 1 . 1 126 126 THR N N 15 109.454 0.2 . 1 . . . . . 126 THR N . 28103 1 590 . 1 . 1 127 127 GLN H H 1 7.187 0.02 . 1 . . . . . 127 GLN H . 28103 1 591 . 1 . 1 127 127 GLN C C 13 175.579 0.3 . 1 . . . . . 127 GLN C . 28103 1 592 . 1 . 1 127 127 GLN CA C 13 53.24 0.3 . 1 . . . . . 127 GLN CA . 28103 1 593 . 1 . 1 127 127 GLN CB C 13 28.604 0.3 . 1 . . . . . 127 GLN CB . 28103 1 594 . 1 . 1 127 127 GLN N N 15 117.779 0.2 . 1 . . . . . 127 GLN N . 28103 1 595 . 1 . 1 128 128 GLY H H 1 7.407 0.02 . 1 . . . . . 128 GLY H . 28103 1 596 . 1 . 1 128 128 GLY C C 13 173.898 0.3 . 1 . . . . . 128 GLY C . 28103 1 597 . 1 . 1 128 128 GLY CA C 13 45.89 0.3 . 1 . . . . . 128 GLY CA . 28103 1 598 . 1 . 1 128 128 GLY N N 15 105.92 0.2 . 1 . . . . . 128 GLY N . 28103 1 599 . 1 . 1 129 129 VAL H H 1 7.34 0.02 . 1 . . . . . 129 VAL H . 28103 1 600 . 1 . 1 129 129 VAL C C 13 174.844 0.3 . 1 . . . . . 129 VAL C . 28103 1 601 . 1 . 1 129 129 VAL CA C 13 61.773 0.3 . 1 . . . . . 129 VAL CA . 28103 1 602 . 1 . 1 129 129 VAL CB C 13 32.064 0.3 . 1 . . . . . 129 VAL CB . 28103 1 603 . 1 . 1 129 129 VAL N N 15 121.946 0.2 . 1 . . . . . 129 VAL N . 28103 1 604 . 1 . 1 130 130 ASP H H 1 8.435 0.02 . 1 . . . . . 130 ASP H . 28103 1 605 . 1 . 1 130 130 ASP C C 13 175.945 0.3 . 1 . . . . . 130 ASP C . 28103 1 606 . 1 . 1 130 130 ASP CA C 13 55.311 0.3 . 1 . . . . . 130 ASP CA . 28103 1 607 . 1 . 1 130 130 ASP CB C 13 43.145 0.3 . 1 . . . . . 130 ASP CB . 28103 1 608 . 1 . 1 130 130 ASP N N 15 128.559 0.2 . 1 . . . . . 130 ASP N . 28103 1 609 . 1 . 1 131 131 LYS H H 1 8.326 0.02 . 1 . . . . . 131 LYS H . 28103 1 610 . 1 . 1 131 131 LYS C C 13 177.691 0.3 . 1 . . . . . 131 LYS C . 28103 1 611 . 1 . 1 131 131 LYS CA C 13 60.766 0.3 . 1 . . . . . 131 LYS CA . 28103 1 612 . 1 . 1 131 131 LYS CB C 13 33.174 0.3 . 1 . . . . . 131 LYS CB . 28103 1 613 . 1 . 1 131 131 LYS N N 15 126.678 0.2 . 1 . . . . . 131 LYS N . 28103 1 614 . 1 . 1 132 132 LYS H H 1 7.791 0.02 . 1 . . . . . 132 LYS H . 28103 1 615 . 1 . 1 132 132 LYS C C 13 179.008 0.3 . 1 . . . . . 132 LYS C . 28103 1 616 . 1 . 1 132 132 LYS CA C 13 59.755 0.3 . 1 . . . . . 132 LYS CA . 28103 1 617 . 1 . 1 132 132 LYS CB C 13 31.808 0.3 . 1 . . . . . 132 LYS CB . 28103 1 618 . 1 . 1 132 132 LYS N N 15 118.626 0.2 . 1 . . . . . 132 LYS N . 28103 1 619 . 1 . 1 133 133 LYS H H 1 8.159 0.02 . 1 . . . . . 133 LYS H . 28103 1 620 . 1 . 1 133 133 LYS C C 13 180.323 0.3 . 1 . . . . . 133 LYS C . 28103 1 621 . 1 . 1 133 133 LYS CA C 13 59.557 0.3 . 1 . . . . . 133 LYS CA . 28103 1 622 . 1 . 1 133 133 LYS CB C 13 32.347 0.3 . 1 . . . . . 133 LYS CB . 28103 1 623 . 1 . 1 133 133 LYS N N 15 118.633 0.2 . 1 . . . . . 133 LYS N . 28103 1 624 . 1 . 1 134 134 PHE H H 1 8.465 0.02 . 1 . . . . . 134 PHE H . 28103 1 625 . 1 . 1 134 134 PHE C C 13 176.029 0.3 . 1 . . . . . 134 PHE C . 28103 1 626 . 1 . 1 134 134 PHE CA C 13 62.576 0.3 . 1 . . . . . 134 PHE CA . 28103 1 627 . 1 . 1 134 134 PHE CB C 13 38.613 0.3 . 1 . . . . . 134 PHE CB . 28103 1 628 . 1 . 1 134 134 PHE N N 15 118.988 0.2 . 1 . . . . . 134 PHE N . 28103 1 629 . 1 . 1 135 135 LEU H H 1 8.606 0.02 . 1 . . . . . 135 LEU H . 28103 1 630 . 1 . 1 135 135 LEU C C 13 179.396 0.3 . 1 . . . . . 135 LEU C . 28103 1 631 . 1 . 1 135 135 LEU CA C 13 58.467 0.3 . 1 . . . . . 135 LEU CA . 28103 1 632 . 1 . 1 135 135 LEU CB C 13 40.809 0.3 . 1 . . . . . 135 LEU CB . 28103 1 633 . 1 . 1 135 135 LEU N N 15 121.643 0.2 . 1 . . . . . 135 LEU N . 28103 1 634 . 1 . 1 136 136 ASP H H 1 8.325 0.02 . 1 . . . . . 136 ASP H . 28103 1 635 . 1 . 1 136 136 ASP C C 13 178.854 0.3 . 1 . . . . . 136 ASP C . 28103 1 636 . 1 . 1 136 136 ASP CA C 13 57.347 0.3 . 1 . . . . . 136 ASP CA . 28103 1 637 . 1 . 1 136 136 ASP CB C 13 40.113 0.3 . 1 . . . . . 136 ASP CB . 28103 1 638 . 1 . 1 136 136 ASP N N 15 118.828 0.2 . 1 . . . . . 136 ASP N . 28103 1 639 . 1 . 1 137 137 ALA H H 1 7.496 0.02 . 1 . . . . . 137 ALA H . 28103 1 640 . 1 . 1 137 137 ALA C C 13 180.582 0.3 . 1 . . . . . 137 ALA C . 28103 1 641 . 1 . 1 137 137 ALA CA C 13 55.695 0.3 . 1 . . . . . 137 ALA CA . 28103 1 642 . 1 . 1 137 137 ALA CB C 13 17.56 0.3 . 1 . . . . . 137 ALA CB . 28103 1 643 . 1 . 1 137 137 ALA N N 15 121.783 0.2 . 1 . . . . . 137 ALA N . 28103 1 644 . 1 . 1 138 138 TYR H H 1 9.049 0.02 . 1 . . . . . 138 TYR H . 28103 1 645 . 1 . 1 138 138 TYR C C 13 175.081 0.3 . 1 . . . . . 138 TYR C . 28103 1 646 . 1 . 1 138 138 TYR CA C 13 63.069 0.3 . 1 . . . . . 138 TYR CA . 28103 1 647 . 1 . 1 138 138 TYR CB C 13 38.649 0.3 . 1 . . . . . 138 TYR CB . 28103 1 648 . 1 . 1 138 138 TYR N N 15 122.362 0.2 . 1 . . . . . 138 TYR N . 28103 1 649 . 1 . 1 139 139 ASN H H 1 7.471 0.02 . 1 . . . . . 139 ASN H . 28103 1 650 . 1 . 1 139 139 ASN C C 13 174.188 0.3 . 1 . . . . . 139 ASN C . 28103 1 651 . 1 . 1 139 139 ASN CA C 13 53.833 0.3 . 1 . . . . . 139 ASN CA . 28103 1 652 . 1 . 1 139 139 ASN CB C 13 40.099 0.3 . 1 . . . . . 139 ASN CB . 28103 1 653 . 1 . 1 139 139 ASN N N 15 110.374 0.2 . 1 . . . . . 139 ASN N . 28103 1 654 . 1 . 1 140 140 SER H H 1 7.651 0.02 . 1 . . . . . 140 SER H . 28103 1 655 . 1 . 1 140 140 SER C C 13 175.506 0.3 . 1 . . . . . 140 SER C . 28103 1 656 . 1 . 1 140 140 SER CA C 13 59.596 0.3 . 1 . . . . . 140 SER CA . 28103 1 657 . 1 . 1 140 140 SER CB C 13 65.171 0.3 . 1 . . . . . 140 SER CB . 28103 1 658 . 1 . 1 140 140 SER N N 15 117.209 0.2 . 1 . . . . . 140 SER N . 28103 1 659 . 1 . 1 141 141 PHE H H 1 8.95 0.02 . 1 . . . . . 141 PHE H . 28103 1 660 . 1 . 1 141 141 PHE C C 13 179.095 0.3 . 1 . . . . . 141 PHE C . 28103 1 661 . 1 . 1 141 141 PHE CA C 13 61.248 0.3 . 1 . . . . . 141 PHE CA . 28103 1 662 . 1 . 1 141 141 PHE CB C 13 38.624 0.3 . 1 . . . . . 141 PHE CB . 28103 1 663 . 1 . 1 141 141 PHE N N 15 124.09 0.2 . 1 . . . . . 141 PHE N . 28103 1 664 . 1 . 1 142 142 SER C C 13 177.569 0.3 . 1 . . . . . 142 SER C . 28103 1 665 . 1 . 1 142 142 SER CA C 13 61.632 0.3 . 1 . . . . . 142 SER CA . 28103 1 666 . 1 . 1 142 142 SER CB C 13 62.11 0.3 . 1 . . . . . 142 SER CB . 28103 1 667 . 1 . 1 143 143 VAL H H 1 7.314 0.02 . 1 . . . . . 143 VAL H . 28103 1 668 . 1 . 1 143 143 VAL C C 13 177.341 0.3 . 1 . . . . . 143 VAL C . 28103 1 669 . 1 . 1 143 143 VAL CA C 13 67.166 0.3 . 1 . . . . . 143 VAL CA . 28103 1 670 . 1 . 1 143 143 VAL CB C 13 31.298 0.3 . 1 . . . . . 143 VAL CB . 28103 1 671 . 1 . 1 143 143 VAL N N 15 123.301 0.2 . 1 . . . . . 143 VAL N . 28103 1 672 . 1 . 1 144 144 GLN H H 1 7.673 0.02 . 1 . . . . . 144 GLN H . 28103 1 673 . 1 . 1 144 144 GLN C C 13 179.293 0.3 . 1 . . . . . 144 GLN C . 28103 1 674 . 1 . 1 144 144 GLN CA C 13 59.614 0.3 . 1 . . . . . 144 GLN CA . 28103 1 675 . 1 . 1 144 144 GLN CB C 13 27.692 0.3 . 1 . . . . . 144 GLN CB . 28103 1 676 . 1 . 1 144 144 GLN N N 15 119.433 0.2 . 1 . . . . . 144 GLN N . 28103 1 677 . 1 . 1 145 145 GLY H H 1 8.125 0.02 . 1 . . . . . 145 GLY H . 28103 1 678 . 1 . 1 145 145 GLY C C 13 176.789 0.3 . 1 . . . . . 145 GLY C . 28103 1 679 . 1 . 1 145 145 GLY CA C 13 47.273 0.3 . 1 . . . . . 145 GLY CA . 28103 1 680 . 1 . 1 145 145 GLY N N 15 106.622 0.2 . 1 . . . . . 145 GLY N . 28103 1 681 . 1 . 1 146 146 GLN H H 1 7.706 0.02 . 1 . . . . . 146 GLN H . 28103 1 682 . 1 . 1 146 146 GLN C C 13 178.967 0.3 . 1 . . . . . 146 GLN C . 28103 1 683 . 1 . 1 146 146 GLN CA C 13 59.155 0.3 . 1 . . . . . 146 GLN CA . 28103 1 684 . 1 . 1 146 146 GLN CB C 13 27.079 0.3 . 1 . . . . . 146 GLN CB . 28103 1 685 . 1 . 1 146 146 GLN N N 15 123.003 0.2 . 1 . . . . . 146 GLN N . 28103 1 686 . 1 . 1 147 147 VAL H H 1 8.213 0.02 . 1 . . . . . 147 VAL H . 28103 1 687 . 1 . 1 147 147 VAL C C 13 179.703 0.3 . 1 . . . . . 147 VAL C . 28103 1 688 . 1 . 1 147 147 VAL CA C 13 66.876 0.3 . 1 . . . . . 147 VAL CA . 28103 1 689 . 1 . 1 147 147 VAL CB C 13 30.974 0.3 . 1 . . . . . 147 VAL CB . 28103 1 690 . 1 . 1 147 147 VAL N N 15 121.195 0.2 . 1 . . . . . 147 VAL N . 28103 1 691 . 1 . 1 148 148 LYS H H 1 7.922 0.02 . 1 . . . . . 148 LYS H . 28103 1 692 . 1 . 1 148 148 LYS C C 13 179.447 0.3 . 1 . . . . . 148 LYS C . 28103 1 693 . 1 . 1 148 148 LYS CA C 13 60.327 0.3 . 1 . . . . . 148 LYS CA . 28103 1 694 . 1 . 1 148 148 LYS CB C 13 31.701 0.3 . 1 . . . . . 148 LYS CB . 28103 1 695 . 1 . 1 148 148 LYS N N 15 123.132 0.2 . 1 . . . . . 148 LYS N . 28103 1 696 . 1 . 1 149 149 GLN H H 1 8.113 0.02 . 1 . . . . . 149 GLN H . 28103 1 697 . 1 . 1 149 149 GLN C C 13 178.814 0.3 . 1 . . . . . 149 GLN C . 28103 1 698 . 1 . 1 149 149 GLN CA C 13 59.051 0.3 . 1 . . . . . 149 GLN CA . 28103 1 699 . 1 . 1 149 149 GLN CB C 13 28.035 0.3 . 1 . . . . . 149 GLN CB . 28103 1 700 . 1 . 1 149 149 GLN N N 15 119.075 0.2 . 1 . . . . . 149 GLN N . 28103 1 701 . 1 . 1 150 150 SER H H 1 8.622 0.02 . 1 . . . . . 150 SER H . 28103 1 702 . 1 . 1 150 150 SER C C 13 176.83 0.3 . 1 . . . . . 150 SER C . 28103 1 703 . 1 . 1 150 150 SER CA C 13 63.049 0.3 . 1 . . . . . 150 SER CA . 28103 1 704 . 1 . 1 150 150 SER CB C 13 62.528 0.3 . 1 . . . . . 150 SER CB . 28103 1 705 . 1 . 1 150 150 SER N N 15 117.125 0.2 . 1 . . . . . 150 SER N . 28103 1 706 . 1 . 1 151 151 ALA H H 1 7.498 0.02 . 1 . . . . . 151 ALA H . 28103 1 707 . 1 . 1 151 151 ALA C C 13 180.198 0.3 . 1 . . . . . 151 ALA C . 28103 1 708 . 1 . 1 151 151 ALA CA C 13 55.68 0.3 . 1 . . . . . 151 ALA CA . 28103 1 709 . 1 . 1 151 151 ALA CB C 13 18.058 0.3 . 1 . . . . . 151 ALA CB . 28103 1 710 . 1 . 1 151 151 ALA N N 15 127.77 0.2 . 1 . . . . . 151 ALA N . 28103 1 711 . 1 . 1 152 152 GLU H H 1 7.438 0.02 . 1 . . . . . 152 GLU H . 28103 1 712 . 1 . 1 152 152 GLU C C 13 179.037 0.3 . 1 . . . . . 152 GLU C . 28103 1 713 . 1 . 1 152 152 GLU CA C 13 59.074 0.3 . 1 . . . . . 152 GLU CA . 28103 1 714 . 1 . 1 152 152 GLU CB C 13 29.021 0.3 . 1 . . . . . 152 GLU CB . 28103 1 715 . 1 . 1 152 152 GLU N N 15 119.825 0.2 . 1 . . . . . 152 GLU N . 28103 1 716 . 1 . 1 153 153 LEU H H 1 8.398 0.02 . 1 . . . . . 153 LEU H . 28103 1 717 . 1 . 1 153 153 LEU C C 13 178.591 0.3 . 1 . . . . . 153 LEU C . 28103 1 718 . 1 . 1 153 153 LEU CA C 13 58.963 0.3 . 1 . . . . . 153 LEU CA . 28103 1 719 . 1 . 1 153 153 LEU CB C 13 41.376 0.3 . 1 . . . . . 153 LEU CB . 28103 1 720 . 1 . 1 153 153 LEU N N 15 118.382 0.2 . 1 . . . . . 153 LEU N . 28103 1 721 . 1 . 1 154 154 LEU H H 1 7.487 0.02 . 1 . . . . . 154 LEU H . 28103 1 722 . 1 . 1 154 154 LEU C C 13 178.694 0.3 . 1 . . . . . 154 LEU C . 28103 1 723 . 1 . 1 154 154 LEU CA C 13 59.211 0.3 . 1 . . . . . 154 LEU CA . 28103 1 724 . 1 . 1 154 154 LEU CB C 13 41.594 0.3 . 1 . . . . . 154 LEU CB . 28103 1 725 . 1 . 1 154 154 LEU N N 15 118.787 0.2 . 1 . . . . . 154 LEU N . 28103 1 726 . 1 . 1 155 155 LYS H H 1 6.895 0.02 . 1 . . . . . 155 LYS H . 28103 1 727 . 1 . 1 155 155 LYS C C 13 180.235 0.3 . 1 . . . . . 155 LYS C . 28103 1 728 . 1 . 1 155 155 LYS CA C 13 58.826 0.3 . 1 . . . . . 155 LYS CA . 28103 1 729 . 1 . 1 155 155 LYS CB C 13 32.005 0.3 . 1 . . . . . 155 LYS CB . 28103 1 730 . 1 . 1 155 155 LYS N N 15 115.771 0.2 . 1 . . . . . 155 LYS N . 28103 1 731 . 1 . 1 156 156 ASN H H 1 8.596 0.02 . 1 . . . . . 156 ASN H . 28103 1 732 . 1 . 1 156 156 ASN C C 13 176.54 0.3 . 1 . . . . . 156 ASN C . 28103 1 733 . 1 . 1 156 156 ASN CA C 13 56.094 0.3 . 1 . . . . . 156 ASN CA . 28103 1 734 . 1 . 1 156 156 ASN CB C 13 37.604 0.3 . 1 . . . . . 156 ASN CB . 28103 1 735 . 1 . 1 156 156 ASN N N 15 120.097 0.2 . 1 . . . . . 156 ASN N . 28103 1 736 . 1 . 1 157 157 TYR H H 1 8.151 0.02 . 1 . . . . . 157 TYR H . 28103 1 737 . 1 . 1 157 157 TYR C C 13 173.236 0.3 . 1 . . . . . 157 TYR C . 28103 1 738 . 1 . 1 157 157 TYR CA C 13 58.879 0.3 . 1 . . . . . 157 TYR CA . 28103 1 739 . 1 . 1 157 157 TYR CB C 13 37.284 0.3 . 1 . . . . . 157 TYR CB . 28103 1 740 . 1 . 1 157 157 TYR N N 15 113.877 0.2 . 1 . . . . . 157 TYR N . 28103 1 741 . 1 . 1 158 158 ASN H H 1 7.688 0.02 . 1 . . . . . 158 ASN H . 28103 1 742 . 1 . 1 158 158 ASN C C 13 179.319 0.3 . 1 . . . . . 158 ASN C . 28103 1 743 . 1 . 1 158 158 ASN CA C 13 54.356 0.3 . 1 . . . . . 158 ASN CA . 28103 1 744 . 1 . 1 158 158 ASN CB C 13 37.371 0.3 . 1 . . . . . 158 ASN CB . 28103 1 745 . 1 . 1 158 158 ASN N N 15 118.932 0.2 . 1 . . . . . 158 ASN N . 28103 1 746 . 1 . 1 159 159 ILE C C 13 175.779 0.3 . 1 . . . . . 159 ILE C . 28103 1 747 . 1 . 1 159 159 ILE CA C 13 58.618 0.3 . 1 . . . . . 159 ILE CA . 28103 1 748 . 1 . 1 159 159 ILE CB C 13 34.957 0.3 . 1 . . . . . 159 ILE CB . 28103 1 749 . 1 . 1 160 160 ASP H H 1 8.439 0.02 . 1 . . . . . 160 ASP H . 28103 1 750 . 1 . 1 160 160 ASP C C 13 175.382 0.3 . 1 . . . . . 160 ASP C . 28103 1 751 . 1 . 1 160 160 ASP CA C 13 53.402 0.3 . 1 . . . . . 160 ASP CA . 28103 1 752 . 1 . 1 160 160 ASP CB C 13 41.921 0.3 . 1 . . . . . 160 ASP CB . 28103 1 753 . 1 . 1 160 160 ASP N N 15 125.669 0.2 . 1 . . . . . 160 ASP N . 28103 1 754 . 1 . 1 161 161 GLY H H 1 7.503 0.02 . 1 . . . . . 161 GLY H . 28103 1 755 . 1 . 1 161 161 GLY C C 13 171.89 0.3 . 1 . . . . . 161 GLY C . 28103 1 756 . 1 . 1 161 161 GLY CA C 13 45.343 0.3 . 1 . . . . . 161 GLY CA . 28103 1 757 . 1 . 1 161 161 GLY N N 15 106.517 0.2 . 1 . . . . . 161 GLY N . 28103 1 758 . 1 . 1 162 162 VAL H H 1 8.775 0.02 . 1 . . . . . 162 VAL H . 28103 1 759 . 1 . 1 162 162 VAL C C 13 171.852 0.3 . 1 . . . . . 162 VAL C . 28103 1 760 . 1 . 1 162 162 VAL CA C 13 58.103 0.3 . 1 . . . . . 162 VAL CA . 28103 1 761 . 1 . 1 162 162 VAL CB C 13 35.595 0.3 . 1 . . . . . 162 VAL CB . 28103 1 762 . 1 . 1 162 162 VAL N N 15 112.39 0.2 . 1 . . . . . 162 VAL N . 28103 1 763 . 1 . 1 163 163 PRO C C 13 177.261 0.3 . 1 . . . . . 163 PRO C . 28103 1 764 . 1 . 1 163 163 PRO CA C 13 63.084 0.3 . 1 . . . . . 163 PRO CA . 28103 1 765 . 1 . 1 163 163 PRO CB C 13 34.064 0.3 . 1 . . . . . 163 PRO CB . 28103 1 766 . 1 . 1 164 164 THR H H 1 8.391 0.02 . 1 . . . . . 164 THR H . 28103 1 767 . 1 . 1 164 164 THR C C 13 172.023 0.3 . 1 . . . . . 164 THR C . 28103 1 768 . 1 . 1 164 164 THR CA C 13 63.26 0.3 . 1 . . . . . 164 THR CA . 28103 1 769 . 1 . 1 164 164 THR CB C 13 72.258 0.3 . 1 . . . . . 164 THR CB . 28103 1 770 . 1 . 1 164 164 THR N N 15 119.07 0.2 . 1 . . . . . 164 THR N . 28103 1 771 . 1 . 1 165 165 ILE H H 1 9.393 0.02 . 1 . . . . . 165 ILE H . 28103 1 772 . 1 . 1 165 165 ILE C C 13 174.143 0.3 . 1 . . . . . 165 ILE C . 28103 1 773 . 1 . 1 165 165 ILE CA C 13 59.06 0.3 . 1 . . . . . 165 ILE CA . 28103 1 774 . 1 . 1 165 165 ILE CB C 13 38.858 0.3 . 1 . . . . . 165 ILE CB . 28103 1 775 . 1 . 1 165 165 ILE N N 15 128.482 0.2 . 1 . . . . . 165 ILE N . 28103 1 776 . 1 . 1 166 166 VAL H H 1 9.452 0.02 . 1 . . . . . 166 VAL H . 28103 1 777 . 1 . 1 166 166 VAL C C 13 175.775 0.3 . 1 . . . . . 166 VAL C . 28103 1 778 . 1 . 1 166 166 VAL CA C 13 60.991 0.3 . 1 . . . . . 166 VAL CA . 28103 1 779 . 1 . 1 166 166 VAL CB C 13 33.618 0.3 . 1 . . . . . 166 VAL CB . 28103 1 780 . 1 . 1 166 166 VAL N N 15 125.945 0.2 . 1 . . . . . 166 VAL N . 28103 1 781 . 1 . 1 167 167 VAL H H 1 9.816 0.02 . 1 . . . . . 167 VAL H . 28103 1 782 . 1 . 1 167 167 VAL C C 13 175.18 0.3 . 1 . . . . . 167 VAL C . 28103 1 783 . 1 . 1 167 167 VAL CA C 13 61.8 0.3 . 1 . . . . . 167 VAL CA . 28103 1 784 . 1 . 1 167 167 VAL CB C 13 34.077 0.3 . 1 . . . . . 167 VAL CB . 28103 1 785 . 1 . 1 167 167 VAL N N 15 128.879 0.2 . 1 . . . . . 167 VAL N . 28103 1 786 . 1 . 1 168 168 GLN H H 1 10.05 0.02 . 1 . . . . . 168 GLN H . 28103 1 787 . 1 . 1 168 168 GLN C C 13 175.165 0.3 . 1 . . . . . 168 GLN C . 28103 1 788 . 1 . 1 168 168 GLN CA C 13 55.838 0.3 . 1 . . . . . 168 GLN CA . 28103 1 789 . 1 . 1 168 168 GLN CB C 13 30.048 0.3 . 1 . . . . . 168 GLN CB . 28103 1 790 . 1 . 1 168 168 GLN N N 15 133.419 0.2 . 1 . . . . . 168 GLN N . 28103 1 791 . 1 . 1 169 169 GLY H H 1 9.768 0.02 . 1 . . . . . 169 GLY H . 28103 1 792 . 1 . 1 169 169 GLY C C 13 172.801 0.3 . 1 . . . . . 169 GLY C . 28103 1 793 . 1 . 1 169 169 GLY CA C 13 47.708 0.3 . 1 . . . . . 169 GLY CA . 28103 1 794 . 1 . 1 169 169 GLY N N 15 107.282 0.2 . 1 . . . . . 169 GLY N . 28103 1 795 . 1 . 1 170 170 LYS H H 1 7.401 0.02 . 1 . . . . . 170 LYS H . 28103 1 796 . 1 . 1 170 170 LYS C C 13 173.829 0.3 . 1 . . . . . 170 LYS C . 28103 1 797 . 1 . 1 170 170 LYS CA C 13 58.081 0.3 . 1 . . . . . 170 LYS CA . 28103 1 798 . 1 . 1 170 170 LYS CB C 13 37.39 0.3 . 1 . . . . . 170 LYS CB . 28103 1 799 . 1 . 1 170 170 LYS N N 15 115.009 0.2 . 1 . . . . . 170 LYS N . 28103 1 800 . 1 . 1 171 171 TYR H H 1 7.776 0.02 . 1 . . . . . 171 TYR H . 28103 1 801 . 1 . 1 171 171 TYR C C 13 174.785 0.3 . 1 . . . . . 171 TYR C . 28103 1 802 . 1 . 1 171 171 TYR CA C 13 56.005 0.3 . 1 . . . . . 171 TYR CA . 28103 1 803 . 1 . 1 171 171 TYR CB C 13 42.073 0.3 . 1 . . . . . 171 TYR CB . 28103 1 804 . 1 . 1 171 171 TYR N N 15 118.043 0.2 . 1 . . . . . 171 TYR N . 28103 1 805 . 1 . 1 172 172 LYS H H 1 9.284 0.02 . 1 . . . . . 172 LYS H . 28103 1 806 . 1 . 1 172 172 LYS C C 13 175.32 0.3 . 1 . . . . . 172 LYS C . 28103 1 807 . 1 . 1 172 172 LYS CA C 13 54.811 0.3 . 1 . . . . . 172 LYS CA . 28103 1 808 . 1 . 1 172 172 LYS CB C 13 36.32 0.3 . 1 . . . . . 172 LYS CB . 28103 1 809 . 1 . 1 172 172 LYS N N 15 121.904 0.2 . 1 . . . . . 172 LYS N . 28103 1 810 . 1 . 1 173 173 THR H H 1 9.027 0.02 . 1 . . . . . 173 THR H . 28103 1 811 . 1 . 1 173 173 THR C C 13 171.657 0.3 . 1 . . . . . 173 THR C . 28103 1 812 . 1 . 1 173 173 THR CA C 13 61.592 0.3 . 1 . . . . . 173 THR CA . 28103 1 813 . 1 . 1 173 173 THR CB C 13 68.74 0.3 . 1 . . . . . 173 THR CB . 28103 1 814 . 1 . 1 173 173 THR N N 15 115.331 0.2 . 1 . . . . . 173 THR N . 28103 1 815 . 1 . 1 174 174 GLY H H 1 8.538 0.02 . 1 . . . . . 174 GLY H . 28103 1 816 . 1 . 1 174 174 GLY C C 13 171.238 0.3 . 1 . . . . . 174 GLY C . 28103 1 817 . 1 . 1 174 174 GLY CA C 13 44.852 0.3 . 1 . . . . . 174 GLY CA . 28103 1 818 . 1 . 1 174 174 GLY N N 15 108.045 0.2 . 1 . . . . . 174 GLY N . 28103 1 819 . 1 . 1 175 175 PRO C C 13 177.544 0.3 . 1 . . . . . 175 PRO C . 28103 1 820 . 1 . 1 175 175 PRO CA C 13 65.117 0.3 . 1 . . . . . 175 PRO CA . 28103 1 821 . 1 . 1 175 175 PRO CB C 13 30.787 0.3 . 1 . . . . . 175 PRO CB . 28103 1 822 . 1 . 1 176 176 ALA H H 1 8.505 0.02 . 1 . . . . . 176 ALA H . 28103 1 823 . 1 . 1 176 176 ALA C C 13 178.596 0.3 . 1 . . . . . 176 ALA C . 28103 1 824 . 1 . 1 176 176 ALA CA C 13 54.602 0.3 . 1 . . . . . 176 ALA CA . 28103 1 825 . 1 . 1 176 176 ALA CB C 13 18.145 0.3 . 1 . . . . . 176 ALA CB . 28103 1 826 . 1 . 1 176 176 ALA N N 15 120.077 0.2 . 1 . . . . . 176 ALA N . 28103 1 827 . 1 . 1 177 177 TYR H H 1 7.813 0.02 . 1 . . . . . 177 TYR H . 28103 1 828 . 1 . 1 177 177 TYR C C 13 176.622 0.3 . 1 . . . . . 177 TYR C . 28103 1 829 . 1 . 1 177 177 TYR CA C 13 60.455 0.3 . 1 . . . . . 177 TYR CA . 28103 1 830 . 1 . 1 177 177 TYR CB C 13 38.566 0.3 . 1 . . . . . 177 TYR CB . 28103 1 831 . 1 . 1 177 177 TYR N N 15 113.931 0.2 . 1 . . . . . 177 TYR N . 28103 1 832 . 1 . 1 178 178 THR H H 1 7.377 0.02 . 1 . . . . . 178 THR H . 28103 1 833 . 1 . 1 178 178 THR C C 13 175.674 0.3 . 1 . . . . . 178 THR C . 28103 1 834 . 1 . 1 178 178 THR CA C 13 62.294 0.3 . 1 . . . . . 178 THR CA . 28103 1 835 . 1 . 1 178 178 THR CB C 13 71.012 0.3 . 1 . . . . . 178 THR CB . 28103 1 836 . 1 . 1 178 178 THR N N 15 104.738 0.2 . 1 . . . . . 178 THR N . 28103 1 837 . 1 . 1 179 179 ASN H H 1 8.514 0.02 . 1 . . . . . 179 ASN H . 28103 1 838 . 1 . 1 179 179 ASN C C 13 174.274 0.3 . 1 . . . . . 179 ASN C . 28103 1 839 . 1 . 1 179 179 ASN CA C 13 55.283 0.3 . 1 . . . . . 179 ASN CA . 28103 1 840 . 1 . 1 179 179 ASN CB C 13 38.187 0.3 . 1 . . . . . 179 ASN CB . 28103 1 841 . 1 . 1 179 179 ASN N N 15 117.504 0.2 . 1 . . . . . 179 ASN N . 28103 1 842 . 1 . 1 180 180 SER H H 1 7.684 0.02 . 1 . . . . . 180 SER H . 28103 1 843 . 1 . 1 180 180 SER C C 13 174.892 0.3 . 1 . . . . . 180 SER C . 28103 1 844 . 1 . 1 180 180 SER CA C 13 57.563 0.3 . 1 . . . . . 180 SER CA . 28103 1 845 . 1 . 1 180 180 SER CB C 13 65.521 0.3 . 1 . . . . . 180 SER CB . 28103 1 846 . 1 . 1 180 180 SER N N 15 109.478 0.2 . 1 . . . . . 180 SER N . 28103 1 847 . 1 . 1 181 181 LEU H H 1 8.975 0.02 . 1 . . . . . 181 LEU H . 28103 1 848 . 1 . 1 181 181 LEU C C 13 178.443 0.3 . 1 . . . . . 181 LEU C . 28103 1 849 . 1 . 1 181 181 LEU CA C 13 58.75 0.3 . 1 . . . . . 181 LEU CA . 28103 1 850 . 1 . 1 181 181 LEU CB C 13 39.957 0.3 . 1 . . . . . 181 LEU CB . 28103 1 851 . 1 . 1 181 181 LEU N N 15 129.006 0.2 . 1 . . . . . 181 LEU N . 28103 1 852 . 1 . 1 182 182 GLU H H 1 9.034 0.02 . 1 . . . . . 182 GLU H . 28103 1 853 . 1 . 1 182 182 GLU C C 13 179.995 0.3 . 1 . . . . . 182 GLU C . 28103 1 854 . 1 . 1 182 182 GLU CA C 13 59.779 0.3 . 1 . . . . . 182 GLU CA . 28103 1 855 . 1 . 1 182 182 GLU CB C 13 28.559 0.3 . 1 . . . . . 182 GLU CB . 28103 1 856 . 1 . 1 182 182 GLU N N 15 120.51 0.2 . 1 . . . . . 182 GLU N . 28103 1 857 . 1 . 1 183 183 GLY H H 1 8.698 0.02 . 1 . . . . . 183 GLY H . 28103 1 858 . 1 . 1 183 183 GLY C C 13 176.48 0.3 . 1 . . . . . 183 GLY C . 28103 1 859 . 1 . 1 183 183 GLY CA C 13 47.013 0.3 . 1 . . . . . 183 GLY CA . 28103 1 860 . 1 . 1 183 183 GLY N N 15 107.192 0.2 . 1 . . . . . 183 GLY N . 28103 1 861 . 1 . 1 184 184 THR H H 1 7.49 0.02 . 1 . . . . . 184 THR H . 28103 1 862 . 1 . 1 184 184 THR C C 13 175.335 0.3 . 1 . . . . . 184 THR C . 28103 1 863 . 1 . 1 184 184 THR CA C 13 68.213 0.3 . 1 . . . . . 184 THR CA . 28103 1 864 . 1 . 1 184 184 THR CB C 13 67.355 0.3 . 1 . . . . . 184 THR CB . 28103 1 865 . 1 . 1 184 184 THR N N 15 117.27 0.2 . 1 . . . . . 184 THR N . 28103 1 866 . 1 . 1 185 185 ALA H H 1 7.212 0.02 . 1 . . . . . 185 ALA H . 28103 1 867 . 1 . 1 185 185 ALA C C 13 177.855 0.3 . 1 . . . . . 185 ALA C . 28103 1 868 . 1 . 1 185 185 ALA CA C 13 56.04 0.3 . 1 . . . . . 185 ALA CA . 28103 1 869 . 1 . 1 185 185 ALA CB C 13 17.31 0.3 . 1 . . . . . 185 ALA CB . 28103 1 870 . 1 . 1 185 185 ALA N N 15 123.407 0.2 . 1 . . . . . 185 ALA N . 28103 1 871 . 1 . 1 186 186 GLN H H 1 7.591 0.02 . 1 . . . . . 186 GLN H . 28103 1 872 . 1 . 1 186 186 GLN C C 13 179.834 0.3 . 1 . . . . . 186 GLN C . 28103 1 873 . 1 . 1 186 186 GLN CA C 13 59.353 0.3 . 1 . . . . . 186 GLN CA . 28103 1 874 . 1 . 1 186 186 GLN CB C 13 28.183 0.3 . 1 . . . . . 186 GLN CB . 28103 1 875 . 1 . 1 186 186 GLN N N 15 115.708 0.2 . 1 . . . . . 186 GLN N . 28103 1 876 . 1 . 1 187 187 VAL H H 1 7.819 0.02 . 1 . . . . . 187 VAL H . 28103 1 877 . 1 . 1 187 187 VAL C C 13 177.608 0.3 . 1 . . . . . 187 VAL C . 28103 1 878 . 1 . 1 187 187 VAL CA C 13 67.286 0.3 . 1 . . . . . 187 VAL CA . 28103 1 879 . 1 . 1 187 187 VAL CB C 13 31.066 0.3 . 1 . . . . . 187 VAL CB . 28103 1 880 . 1 . 1 187 187 VAL N N 15 121.665 0.2 . 1 . . . . . 187 VAL N . 28103 1 881 . 1 . 1 188 188 LEU H H 1 8.076 0.02 . 1 . . . . . 188 LEU H . 28103 1 882 . 1 . 1 188 188 LEU C C 13 178.436 0.3 . 1 . . . . . 188 LEU C . 28103 1 883 . 1 . 1 188 188 LEU CA C 13 58.722 0.3 . 1 . . . . . 188 LEU CA . 28103 1 884 . 1 . 1 188 188 LEU CB C 13 38.71 0.3 . 1 . . . . . 188 LEU CB . 28103 1 885 . 1 . 1 188 188 LEU N N 15 120.158 0.2 . 1 . . . . . 188 LEU N . 28103 1 886 . 1 . 1 189 189 ASP H H 1 8.353 0.02 . 1 . . . . . 189 ASP H . 28103 1 887 . 1 . 1 189 189 ASP C C 13 178.986 0.3 . 1 . . . . . 189 ASP C . 28103 1 888 . 1 . 1 189 189 ASP CA C 13 58.523 0.3 . 1 . . . . . 189 ASP CA . 28103 1 889 . 1 . 1 189 189 ASP CB C 13 40.736 0.3 . 1 . . . . . 189 ASP CB . 28103 1 890 . 1 . 1 189 189 ASP N N 15 118.259 0.2 . 1 . . . . . 189 ASP N . 28103 1 891 . 1 . 1 190 190 PHE H H 1 7.467 0.02 . 1 . . . . . 190 PHE H . 28103 1 892 . 1 . 1 190 190 PHE C C 13 176.208 0.3 . 1 . . . . . 190 PHE C . 28103 1 893 . 1 . 1 190 190 PHE CA C 13 61.414 0.3 . 1 . . . . . 190 PHE CA . 28103 1 894 . 1 . 1 190 190 PHE CB C 13 38.882 0.3 . 1 . . . . . 190 PHE CB . 28103 1 895 . 1 . 1 190 190 PHE N N 15 120.512 0.2 . 1 . . . . . 190 PHE N . 28103 1 896 . 1 . 1 191 191 LEU H H 1 8.701 0.02 . 1 . . . . . 191 LEU H . 28103 1 897 . 1 . 1 191 191 LEU C C 13 178.265 0.3 . 1 . . . . . 191 LEU C . 28103 1 898 . 1 . 1 191 191 LEU CA C 13 58.233 0.3 . 1 . . . . . 191 LEU CA . 28103 1 899 . 1 . 1 191 191 LEU CB C 13 42.473 0.3 . 1 . . . . . 191 LEU CB . 28103 1 900 . 1 . 1 191 191 LEU N N 15 119.292 0.2 . 1 . . . . . 191 LEU N . 28103 1 901 . 1 . 1 192 192 VAL H H 1 8.307 0.02 . 1 . . . . . 192 VAL H . 28103 1 902 . 1 . 1 192 192 VAL C C 13 177.246 0.3 . 1 . . . . . 192 VAL C . 28103 1 903 . 1 . 1 192 192 VAL CA C 13 67.768 0.3 . 1 . . . . . 192 VAL CA . 28103 1 904 . 1 . 1 192 192 VAL CB C 13 31.801 0.3 . 1 . . . . . 192 VAL CB . 28103 1 905 . 1 . 1 192 192 VAL N N 15 115.84 0.2 . 1 . . . . . 192 VAL N . 28103 1 906 . 1 . 1 193 193 LYS H H 1 7.413 0.02 . 1 . . . . . 193 LYS H . 28103 1 907 . 1 . 1 193 193 LYS C C 13 178.316 0.3 . 1 . . . . . 193 LYS C . 28103 1 908 . 1 . 1 193 193 LYS CA C 13 59.174 0.3 . 1 . . . . . 193 LYS CA . 28103 1 909 . 1 . 1 193 193 LYS CB C 13 32.035 0.3 . 1 . . . . . 193 LYS CB . 28103 1 910 . 1 . 1 193 193 LYS N N 15 119.373 0.2 . 1 . . . . . 193 LYS N . 28103 1 911 . 1 . 1 194 194 GLN H H 1 8.186 0.02 . 1 . . . . . 194 GLN H . 28103 1 912 . 1 . 1 194 194 GLN C C 13 179.297 0.3 . 1 . . . . . 194 GLN C . 28103 1 913 . 1 . 1 194 194 GLN CA C 13 58.566 0.3 . 1 . . . . . 194 GLN CA . 28103 1 914 . 1 . 1 194 194 GLN CB C 13 28.517 0.3 . 1 . . . . . 194 GLN CB . 28103 1 915 . 1 . 1 194 194 GLN N N 15 115.496 0.2 . 1 . . . . . 194 GLN N . 28103 1 916 . 1 . 1 195 195 VAL H H 1 8.009 0.02 . 1 . . . . . 195 VAL H . 28103 1 917 . 1 . 1 195 195 VAL C C 13 180.919 0.3 . 1 . . . . . 195 VAL C . 28103 1 918 . 1 . 1 195 195 VAL CA C 13 65.873 0.3 . 1 . . . . . 195 VAL CA . 28103 1 919 . 1 . 1 195 195 VAL CB C 13 31.403 0.3 . 1 . . . . . 195 VAL CB . 28103 1 920 . 1 . 1 195 195 VAL N N 15 120.272 0.2 . 1 . . . . . 195 VAL N . 28103 1 921 . 1 . 1 196 196 GLN H H 1 8.434 0.02 . 1 . . . . . 196 GLN H . 28103 1 922 . 1 . 1 196 196 GLN C C 13 177.973 0.3 . 1 . . . . . 196 GLN C . 28103 1 923 . 1 . 1 196 196 GLN CA C 13 59.608 0.3 . 1 . . . . . 196 GLN CA . 28103 1 924 . 1 . 1 196 196 GLN CB C 13 28.295 0.3 . 1 . . . . . 196 GLN CB . 28103 1 925 . 1 . 1 196 196 GLN N N 15 122.627 0.2 . 1 . . . . . 196 GLN N . 28103 1 926 . 1 . 1 197 197 ASP H H 1 8.036 0.02 . 1 . . . . . 197 ASP H . 28103 1 927 . 1 . 1 197 197 ASP C C 13 175.079 0.3 . 1 . . . . . 197 ASP C . 28103 1 928 . 1 . 1 197 197 ASP CA C 13 54.981 0.3 . 1 . . . . . 197 ASP CA . 28103 1 929 . 1 . 1 197 197 ASP CB C 13 40.727 0.3 . 1 . . . . . 197 ASP CB . 28103 1 930 . 1 . 1 197 197 ASP N N 15 117.078 0.2 . 1 . . . . . 197 ASP N . 28103 1 931 . 1 . 1 198 198 LYS H H 1 7.865 0.02 . 1 . . . . . 198 LYS H . 28103 1 932 . 1 . 1 198 198 LYS C C 13 175.947 0.3 . 1 . . . . . 198 LYS C . 28103 1 933 . 1 . 1 198 198 LYS CA C 13 57.92 0.3 . 1 . . . . . 198 LYS CA . 28103 1 934 . 1 . 1 198 198 LYS CB C 13 28.609 0.3 . 1 . . . . . 198 LYS CB . 28103 1 935 . 1 . 1 198 198 LYS N N 15 115.145 0.2 . 1 . . . . . 198 LYS N . 28103 1 936 . 1 . 1 199 199 LYS H H 1 8.354 0.02 . 1 . . . . . 199 LYS H . 28103 1 937 . 1 . 1 199 199 LYS C C 13 176.209 0.3 . 1 . . . . . 199 LYS C . 28103 1 938 . 1 . 1 199 199 LYS CA C 13 56.739 0.3 . 1 . . . . . 199 LYS CA . 28103 1 939 . 1 . 1 199 199 LYS CB C 13 33.474 0.3 . 1 . . . . . 199 LYS CB . 28103 1 940 . 1 . 1 199 199 LYS N N 15 118.152 0.2 . 1 . . . . . 199 LYS N . 28103 1 941 . 1 . 1 200 200 LEU H H 1 7.185 0.02 . 1 . . . . . 200 LEU H . 28103 1 942 . 1 . 1 200 200 LEU C C 13 180.462 0.3 . 1 . . . . . 200 LEU C . 28103 1 943 . 1 . 1 200 200 LEU CA C 13 55.286 0.3 . 1 . . . . . 200 LEU CA . 28103 1 944 . 1 . 1 200 200 LEU CB C 13 44.062 0.3 . 1 . . . . . 200 LEU CB . 28103 1 945 . 1 . 1 200 200 LEU N N 15 126.407 0.2 . 1 . . . . . 200 LEU N . 28103 1 stop_ save_