data_50564 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50564 _Entry.Title ; Mutation G269S enhances resistance of Mycobacterium tuberculosis b-lactamase against sulbactam ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-11 _Entry.Accession_date 2020-11-11 _Entry.Last_release_date 2020-11-11 _Entry.Original_release_date 2020-11-11 _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 Ilona 'van Alen' . . . 0000-0002-0298-7510 50564 2 Marcellus Ubbink . . . 0000-0002-2615-6914 50564 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50564 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 245 50564 '1H chemical shifts' 245 50564 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-08-04 2020-11-11 update BMRB 'update entry citation' 50564 1 . . 2021-07-01 2020-11-11 original author 'original release' 50564 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27067 'Wild-type data' 50564 BMRB 27888 'Wild-type data' 50564 BMRB 50563 'Mutation BlaC G132S' 50564 BMRB 50565 'Mutation BlaC A55E' 50564 BMRB 50566 'Mutation BlaC D172N' 50564 NCBI 10.1002/prot.20449 'CcpNmr Analysis' 50564 PDB 5OYO Wild-type 50564 SP P9WKD3 . 50564 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50564 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34250791 _Citation.DOI 10.1021/acs.biochem.1c00168 _Citation.Full_citation . _Citation.Title ; The G132S mutation enhances the resistance of Mycobacterium tuberculosis beta-lactamase against sulbactam ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 60 _Citation.Journal_issue 28 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2236 _Citation.Page_last 2245 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ilona 'van Alen' . . . . 50564 1 2 Aleksandra Chikunova . . . . 50564 1 3 Adil Safeer . . . . 50564 1 4 Misbha 'Ud Din Ahmad' . . . . 50564 1 5 Anastassis Perrakis . . . . 50564 1 6 Marcellus Ubbink . . . . 50564 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50564 _Assembly.ID 1 _Assembly.Name 'BlaC G269S' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'BlaC G269S' 1 $entity_1 . . yes native no no . . . 50564 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50564 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDLADRFAELERRYDARLGV YVPATGTTAAIEYRADERFA FCSTFKAPLVAAVLHQNPLT HLDKLITYTSDDIRSISPVA QQHVQTGMTIGQLCDAAIRY SDGTAANLLLADLGGPGGGT AAFTGYLRSLGDTVSRLDAE EPELNRDPPGDERDTTTPHA IALVLQQLVLGNALPPDKRA LLTDWMARNTTGAKRIRAGF PADWKVIDKTGTGDYGRAND IAVVWSPTGVPYVVAVMSDR ASGGYDAEPREALLAEAATC VAGVLA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Ambler standardised numbering for class A beta-lactamases' _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 266 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation G269S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 28331 _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 beta-lactamase 50564 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 . GLY . 50564 1 2 . ASP . 50564 1 3 . LEU . 50564 1 4 . ALA . 50564 1 5 . ASP . 50564 1 6 . ARG . 50564 1 7 . PHE . 50564 1 8 . ALA . 50564 1 9 . GLU . 50564 1 10 . LEU . 50564 1 11 . GLU . 50564 1 12 . ARG . 50564 1 13 . ARG . 50564 1 14 . TYR . 50564 1 15 . ASP . 50564 1 16 . ALA . 50564 1 17 . ARG . 50564 1 18 . LEU . 50564 1 19 . GLY . 50564 1 20 . VAL . 50564 1 21 . TYR . 50564 1 22 . VAL . 50564 1 23 . PRO . 50564 1 24 . ALA . 50564 1 25 . THR . 50564 1 26 . GLY . 50564 1 27 . THR . 50564 1 28 . THR . 50564 1 29 . ALA . 50564 1 30 . ALA . 50564 1 31 . ILE . 50564 1 32 . GLU . 50564 1 33 . TYR . 50564 1 34 . ARG . 50564 1 35 . ALA . 50564 1 36 . ASP . 50564 1 37 . GLU . 50564 1 38 . ARG . 50564 1 39 . PHE . 50564 1 40 . ALA . 50564 1 41 . PHE . 50564 1 42 . CYS . 50564 1 43 . SER . 50564 1 44 . THR . 50564 1 45 . PHE . 50564 1 46 . LYS . 50564 1 47 . ALA . 50564 1 48 . PRO . 50564 1 49 . LEU . 50564 1 50 . VAL . 50564 1 51 . ALA . 50564 1 52 . ALA . 50564 1 53 . VAL . 50564 1 54 . LEU . 50564 1 55 . HIS . 50564 1 56 . GLN . 50564 1 57 . ASN . 50564 1 58 . PRO . 50564 1 59 . LEU . 50564 1 60 . THR . 50564 1 61 . HIS . 50564 1 62 . LEU . 50564 1 63 . ASP . 50564 1 64 . LYS . 50564 1 65 . LEU . 50564 1 66 . ILE . 50564 1 67 . THR . 50564 1 68 . TYR . 50564 1 69 . THR . 50564 1 70 . SER . 50564 1 71 . ASP . 50564 1 72 . ASP . 50564 1 73 . ILE . 50564 1 74 . ARG . 50564 1 75 . SER . 50564 1 76 . ILE . 50564 1 77 . SER . 50564 1 78 . PRO . 50564 1 79 . VAL . 50564 1 80 . ALA . 50564 1 81 . GLN . 50564 1 82 . GLN . 50564 1 83 . HIS . 50564 1 84 . VAL . 50564 1 85 . GLN . 50564 1 86 . THR . 50564 1 87 . GLY . 50564 1 88 . MET . 50564 1 89 . THR . 50564 1 90 . ILE . 50564 1 91 . GLY . 50564 1 92 . GLN . 50564 1 93 . LEU . 50564 1 94 . CYS . 50564 1 95 . ASP . 50564 1 96 . ALA . 50564 1 97 . ALA . 50564 1 98 . ILE . 50564 1 99 . ARG . 50564 1 100 . TYR . 50564 1 101 . SER . 50564 1 102 . ASP . 50564 1 103 . GLY . 50564 1 104 . THR . 50564 1 105 . ALA . 50564 1 106 . ALA . 50564 1 107 . ASN . 50564 1 108 . LEU . 50564 1 109 . LEU . 50564 1 110 . LEU . 50564 1 111 . ALA . 50564 1 112 . ASP . 50564 1 113 . LEU . 50564 1 114 . GLY . 50564 1 115 . GLY . 50564 1 116 . PRO . 50564 1 117 . GLY . 50564 1 118 . GLY . 50564 1 119 . GLY . 50564 1 120 . THR . 50564 1 121 . ALA . 50564 1 122 . ALA . 50564 1 123 . PHE . 50564 1 124 . THR . 50564 1 125 . GLY . 50564 1 126 . TYR . 50564 1 127 . LEU . 50564 1 128 . ARG . 50564 1 129 . SER . 50564 1 130 . LEU . 50564 1 131 . GLY . 50564 1 132 . ASP . 50564 1 133 . THR . 50564 1 134 . VAL . 50564 1 135 . SER . 50564 1 136 . ARG . 50564 1 137 . LEU . 50564 1 138 . ASP . 50564 1 139 . ALA . 50564 1 140 . GLU . 50564 1 141 . GLU . 50564 1 142 . PRO . 50564 1 143 . GLU . 50564 1 144 . LEU . 50564 1 145 . ASN . 50564 1 146 . ARG . 50564 1 147 . ASP . 50564 1 148 . PRO . 50564 1 149 . PRO . 50564 1 150 . GLY . 50564 1 151 . ASP . 50564 1 152 . GLU . 50564 1 153 . ARG . 50564 1 154 . ASP . 50564 1 155 . THR . 50564 1 156 . THR . 50564 1 157 . THR . 50564 1 158 . PRO . 50564 1 159 . HIS . 50564 1 160 . ALA . 50564 1 161 . ILE . 50564 1 162 . ALA . 50564 1 163 . LEU . 50564 1 164 . VAL . 50564 1 165 . LEU . 50564 1 166 . GLN . 50564 1 167 . GLN . 50564 1 168 . LEU . 50564 1 169 . VAL . 50564 1 170 . LEU . 50564 1 171 . GLY . 50564 1 172 . ASN . 50564 1 173 . ALA . 50564 1 174 . LEU . 50564 1 175 . PRO . 50564 1 176 . PRO . 50564 1 177 . ASP . 50564 1 178 . LYS . 50564 1 179 . ARG . 50564 1 180 . ALA . 50564 1 181 . LEU . 50564 1 182 . LEU . 50564 1 183 . THR . 50564 1 184 . ASP . 50564 1 185 . TRP . 50564 1 186 . MET . 50564 1 187 . ALA . 50564 1 188 . ARG . 50564 1 189 . ASN . 50564 1 190 . THR . 50564 1 191 . THR . 50564 1 192 . GLY . 50564 1 193 . ALA . 50564 1 194 . LYS . 50564 1 195 . ARG . 50564 1 196 . ILE . 50564 1 197 . ARG . 50564 1 198 . ALA . 50564 1 199 . GLY . 50564 1 200 . PHE . 50564 1 201 . PRO . 50564 1 202 . ALA . 50564 1 203 . ASP . 50564 1 204 . TRP . 50564 1 205 . LYS . 50564 1 206 . VAL . 50564 1 207 . ILE . 50564 1 208 . ASP . 50564 1 209 . LYS . 50564 1 210 . THR . 50564 1 211 . GLY . 50564 1 212 . THR . 50564 1 213 . GLY . 50564 1 214 . ASP . 50564 1 215 . TYR . 50564 1 216 . GLY . 50564 1 217 . ARG . 50564 1 218 . ALA . 50564 1 219 . ASN . 50564 1 220 . ASP . 50564 1 221 . ILE . 50564 1 222 . ALA . 50564 1 223 . VAL . 50564 1 224 . VAL . 50564 1 225 . TRP . 50564 1 226 . SER . 50564 1 227 . PRO . 50564 1 228 . THR . 50564 1 229 . GLY . 50564 1 230 . VAL . 50564 1 231 . PRO . 50564 1 232 . TYR . 50564 1 233 . VAL . 50564 1 234 . VAL . 50564 1 235 . ALA . 50564 1 236 . VAL . 50564 1 237 . MET . 50564 1 238 . SER . 50564 1 239 . ASP . 50564 1 240 . ARG . 50564 1 241 . ALA . 50564 1 242 . SER . 50564 1 243 . GLY . 50564 1 244 . GLY . 50564 1 245 . TYR . 50564 1 246 . ASP . 50564 1 247 . ALA . 50564 1 248 . GLU . 50564 1 249 . PRO . 50564 1 250 . ARG . 50564 1 251 . GLU . 50564 1 252 . ALA . 50564 1 253 . LEU . 50564 1 254 . LEU . 50564 1 255 . ALA . 50564 1 256 . GLU . 50564 1 257 . ALA . 50564 1 258 . ALA . 50564 1 259 . THR . 50564 1 260 . CYS . 50564 1 261 . VAL . 50564 1 262 . ALA . 50564 1 263 . GLY . 50564 1 264 . VAL . 50564 1 265 . LEU . 50564 1 266 . ALA . 50564 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50564 1 . ASP 2 2 50564 1 . LEU 3 3 50564 1 . ALA 4 4 50564 1 . ASP 5 5 50564 1 . ARG 6 6 50564 1 . PHE 7 7 50564 1 . ALA 8 8 50564 1 . GLU 9 9 50564 1 . LEU 10 10 50564 1 . GLU 11 11 50564 1 . ARG 12 12 50564 1 . ARG 13 13 50564 1 . TYR 14 14 50564 1 . ASP 15 15 50564 1 . ALA 16 16 50564 1 . ARG 17 17 50564 1 . LEU 18 18 50564 1 . GLY 19 19 50564 1 . VAL 20 20 50564 1 . TYR 21 21 50564 1 . VAL 22 22 50564 1 . PRO 23 23 50564 1 . ALA 24 24 50564 1 . THR 25 25 50564 1 . GLY 26 26 50564 1 . THR 27 27 50564 1 . THR 28 28 50564 1 . ALA 29 29 50564 1 . ALA 30 30 50564 1 . ILE 31 31 50564 1 . GLU 32 32 50564 1 . TYR 33 33 50564 1 . ARG 34 34 50564 1 . ALA 35 35 50564 1 . ASP 36 36 50564 1 . GLU 37 37 50564 1 . ARG 38 38 50564 1 . PHE 39 39 50564 1 . ALA 40 40 50564 1 . PHE 41 41 50564 1 . CYS 42 42 50564 1 . SER 43 43 50564 1 . THR 44 44 50564 1 . PHE 45 45 50564 1 . LYS 46 46 50564 1 . ALA 47 47 50564 1 . PRO 48 48 50564 1 . LEU 49 49 50564 1 . VAL 50 50 50564 1 . ALA 51 51 50564 1 . ALA 52 52 50564 1 . VAL 53 53 50564 1 . LEU 54 54 50564 1 . HIS 55 55 50564 1 . GLN 56 56 50564 1 . ASN 57 57 50564 1 . PRO 58 58 50564 1 . LEU 59 59 50564 1 . THR 60 60 50564 1 . HIS 61 61 50564 1 . LEU 62 62 50564 1 . ASP 63 63 50564 1 . LYS 64 64 50564 1 . LEU 65 65 50564 1 . ILE 66 66 50564 1 . THR 67 67 50564 1 . TYR 68 68 50564 1 . THR 69 69 50564 1 . SER 70 70 50564 1 . ASP 71 71 50564 1 . ASP 72 72 50564 1 . ILE 73 73 50564 1 . ARG 74 74 50564 1 . SER 75 75 50564 1 . ILE 76 76 50564 1 . SER 77 77 50564 1 . PRO 78 78 50564 1 . VAL 79 79 50564 1 . ALA 80 80 50564 1 . GLN 81 81 50564 1 . GLN 82 82 50564 1 . HIS 83 83 50564 1 . VAL 84 84 50564 1 . GLN 85 85 50564 1 . THR 86 86 50564 1 . GLY 87 87 50564 1 . MET 88 88 50564 1 . THR 89 89 50564 1 . ILE 90 90 50564 1 . GLY 91 91 50564 1 . GLN 92 92 50564 1 . LEU 93 93 50564 1 . CYS 94 94 50564 1 . ASP 95 95 50564 1 . ALA 96 96 50564 1 . ALA 97 97 50564 1 . ILE 98 98 50564 1 . ARG 99 99 50564 1 . TYR 100 100 50564 1 . SER 101 101 50564 1 . ASP 102 102 50564 1 . GLY 103 103 50564 1 . THR 104 104 50564 1 . ALA 105 105 50564 1 . ALA 106 106 50564 1 . ASN 107 107 50564 1 . LEU 108 108 50564 1 . LEU 109 109 50564 1 . LEU 110 110 50564 1 . ALA 111 111 50564 1 . ASP 112 112 50564 1 . LEU 113 113 50564 1 . GLY 114 114 50564 1 . GLY 115 115 50564 1 . PRO 116 116 50564 1 . GLY 117 117 50564 1 . GLY 118 118 50564 1 . GLY 119 119 50564 1 . THR 120 120 50564 1 . ALA 121 121 50564 1 . ALA 122 122 50564 1 . PHE 123 123 50564 1 . THR 124 124 50564 1 . GLY 125 125 50564 1 . TYR 126 126 50564 1 . LEU 127 127 50564 1 . ARG 128 128 50564 1 . SER 129 129 50564 1 . LEU 130 130 50564 1 . GLY 131 131 50564 1 . ASP 132 132 50564 1 . THR 133 133 50564 1 . VAL 134 134 50564 1 . SER 135 135 50564 1 . ARG 136 136 50564 1 . LEU 137 137 50564 1 . ASP 138 138 50564 1 . ALA 139 139 50564 1 . GLU 140 140 50564 1 . GLU 141 141 50564 1 . PRO 142 142 50564 1 . GLU 143 143 50564 1 . LEU 144 144 50564 1 . ASN 145 145 50564 1 . ARG 146 146 50564 1 . ASP 147 147 50564 1 . PRO 148 148 50564 1 . PRO 149 149 50564 1 . GLY 150 150 50564 1 . ASP 151 151 50564 1 . GLU 152 152 50564 1 . ARG 153 153 50564 1 . ASP 154 154 50564 1 . THR 155 155 50564 1 . THR 156 156 50564 1 . THR 157 157 50564 1 . PRO 158 158 50564 1 . HIS 159 159 50564 1 . ALA 160 160 50564 1 . ILE 161 161 50564 1 . ALA 162 162 50564 1 . LEU 163 163 50564 1 . VAL 164 164 50564 1 . LEU 165 165 50564 1 . GLN 166 166 50564 1 . GLN 167 167 50564 1 . LEU 168 168 50564 1 . VAL 169 169 50564 1 . LEU 170 170 50564 1 . GLY 171 171 50564 1 . ASN 172 172 50564 1 . ALA 173 173 50564 1 . LEU 174 174 50564 1 . PRO 175 175 50564 1 . PRO 176 176 50564 1 . ASP 177 177 50564 1 . LYS 178 178 50564 1 . ARG 179 179 50564 1 . ALA 180 180 50564 1 . LEU 181 181 50564 1 . LEU 182 182 50564 1 . THR 183 183 50564 1 . ASP 184 184 50564 1 . TRP 185 185 50564 1 . MET 186 186 50564 1 . ALA 187 187 50564 1 . ARG 188 188 50564 1 . ASN 189 189 50564 1 . THR 190 190 50564 1 . THR 191 191 50564 1 . GLY 192 192 50564 1 . ALA 193 193 50564 1 . LYS 194 194 50564 1 . ARG 195 195 50564 1 . ILE 196 196 50564 1 . ARG 197 197 50564 1 . ALA 198 198 50564 1 . GLY 199 199 50564 1 . PHE 200 200 50564 1 . PRO 201 201 50564 1 . ALA 202 202 50564 1 . ASP 203 203 50564 1 . TRP 204 204 50564 1 . LYS 205 205 50564 1 . VAL 206 206 50564 1 . ILE 207 207 50564 1 . ASP 208 208 50564 1 . LYS 209 209 50564 1 . THR 210 210 50564 1 . GLY 211 211 50564 1 . THR 212 212 50564 1 . GLY 213 213 50564 1 . ASP 214 214 50564 1 . TYR 215 215 50564 1 . GLY 216 216 50564 1 . ARG 217 217 50564 1 . ALA 218 218 50564 1 . ASN 219 219 50564 1 . ASP 220 220 50564 1 . ILE 221 221 50564 1 . ALA 222 222 50564 1 . VAL 223 223 50564 1 . VAL 224 224 50564 1 . TRP 225 225 50564 1 . SER 226 226 50564 1 . PRO 227 227 50564 1 . THR 228 228 50564 1 . GLY 229 229 50564 1 . VAL 230 230 50564 1 . PRO 231 231 50564 1 . TYR 232 232 50564 1 . VAL 233 233 50564 1 . VAL 234 234 50564 1 . ALA 235 235 50564 1 . VAL 236 236 50564 1 . MET 237 237 50564 1 . SER 238 238 50564 1 . ASP 239 239 50564 1 . ARG 240 240 50564 1 . ALA 241 241 50564 1 . SER 242 242 50564 1 . GLY 243 243 50564 1 . GLY 244 244 50564 1 . TYR 245 245 50564 1 . ASP 246 246 50564 1 . ALA 247 247 50564 1 . GLU 248 248 50564 1 . PRO 249 249 50564 1 . ARG 250 250 50564 1 . GLU 251 251 50564 1 . ALA 252 252 50564 1 . LEU 253 253 50564 1 . LEU 254 254 50564 1 . ALA 255 255 50564 1 . GLU 256 256 50564 1 . ALA 257 257 50564 1 . ALA 258 258 50564 1 . THR 259 259 50564 1 . CYS 260 260 50564 1 . VAL 261 261 50564 1 . ALA 262 262 50564 1 . GLY 263 263 50564 1 . VAL 264 264 50564 1 . LEU 265 265 50564 1 . ALA 266 266 50564 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50564 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . 50564 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50564 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a . . . 50564 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50564 _Sample.ID 1 _Sample.Name '15N BlaC G269S' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'BlaC G269S' '[U-100% 15N]' . . 1 $entity_1 . . 0.15 . . mM . . . . 50564 1 2 NaPi 'naturan abundance' . . . . . . 100 . . mM . . . . 50564 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 50564 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details '100mM NaPi' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 50564 1 pressure 1 . atm 50564 1 temperature 298 . K 50564 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50564 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50564 1 processing . 50564 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50564 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50564 2 'peak picking' . 50564 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50564 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVIII HD 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50564 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50564 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50564 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'HSQC only' _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 H 1 TSP 'methyl protons' . . . . ppm 4.7550 external indirect 1 . . . . . 50564 1 N 15 TSP 'methyl carbons' . . . . ppm 114.1740 external indirect . . . . . . 50564 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50564 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name G269S _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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' . . . 50564 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50564 1 2 $software_2 . . 50564 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LEU H H 1 8.306 0.001 . 1 . . . . . 3 LEU H . 50564 1 2 . 1 . 1 3 3 LEU N N 15 121.911 0.05 . 1 . . . . . 3 LEU N . 50564 1 3 . 1 . 1 4 4 ALA H H 1 8.102 0.001 . 1 . . . . . 4 ALA H . 50564 1 4 . 1 . 1 4 4 ALA N N 15 120.631 0.05 . 1 . . . . . 4 ALA N . 50564 1 5 . 1 . 1 5 5 ASP H H 1 7.762 0.001 . 1 . . . . . 5 ASP H . 50564 1 6 . 1 . 1 5 5 ASP N N 15 116.340 0.05 . 1 . . . . . 5 ASP N . 50564 1 7 . 1 . 1 6 6 ARG H H 1 7.492 0.001 . 1 . . . . . 6 ARG H . 50564 1 8 . 1 . 1 6 6 ARG N N 15 120.904 0.05 . 1 . . . . . 6 ARG N . 50564 1 9 . 1 . 1 7 7 PHE H H 1 8.018 0.001 . 1 . . . . . 7 PHE H . 50564 1 10 . 1 . 1 7 7 PHE N N 15 120.295 0.05 . 1 . . . . . 7 PHE N . 50564 1 11 . 1 . 1 8 8 ALA H H 1 8.183 0.001 . 1 . . . . . 8 ALA H . 50564 1 12 . 1 . 1 8 8 ALA N N 15 121.990 0.05 . 1 . . . . . 8 ALA N . 50564 1 13 . 1 . 1 9 9 GLU H H 1 7.560 0.001 . 1 . . . . . 9 GLU H . 50564 1 14 . 1 . 1 9 9 GLU N N 15 119.414 0.05 . 1 . . . . . 9 GLU N . 50564 1 15 . 1 . 1 10 10 LEU H H 1 7.660 0.001 . 1 . . . . . 10 LEU H . 50564 1 16 . 1 . 1 10 10 LEU N N 15 119.674 0.05 . 1 . . . . . 10 LEU N . 50564 1 17 . 1 . 1 11 11 GLU H H 1 7.955 0.001 . 1 . . . . . 11 GLU H . 50564 1 18 . 1 . 1 11 11 GLU N N 15 117.970 0.05 . 1 . . . . . 11 GLU N . 50564 1 19 . 1 . 1 12 12 ARG H H 1 7.601 0.001 . 1 . . . . . 12 ARG H . 50564 1 20 . 1 . 1 12 12 ARG N N 15 117.537 0.05 . 1 . . . . . 12 ARG N . 50564 1 21 . 1 . 1 13 13 ARG H H 1 8.544 0.001 . 1 . . . . . 13 ARG H . 50564 1 22 . 1 . 1 13 13 ARG N N 15 120.899 0.05 . 1 . . . . . 13 ARG N . 50564 1 23 . 1 . 1 14 14 TYR H H 1 8.096 0.001 . 1 . . . . . 14 TYR H . 50564 1 24 . 1 . 1 14 14 TYR N N 15 113.026 0.05 . 1 . . . . . 14 TYR N . 50564 1 25 . 1 . 1 15 15 ASP H H 1 7.711 0.001 . 1 . . . . . 15 ASP H . 50564 1 26 . 1 . 1 15 15 ASP N N 15 122.741 0.05 . 1 . . . . . 15 ASP N . 50564 1 27 . 1 . 1 16 16 ALA H H 1 8.554 0.001 . 1 . . . . . 16 ALA H . 50564 1 28 . 1 . 1 16 16 ALA N N 15 121.775 0.05 . 1 . . . . . 16 ALA N . 50564 1 29 . 1 . 1 17 17 ARG H H 1 9.114 0.001 . 1 . . . . . 17 ARG H . 50564 1 30 . 1 . 1 17 17 ARG N N 15 122.320 0.05 . 1 . . . . . 17 ARG N . 50564 1 31 . 1 . 1 18 18 LEU H H 1 10.298 0.001 . 1 . . . . . 18 LEU H . 50564 1 32 . 1 . 1 18 18 LEU N N 15 131.232 0.05 . 1 . . . . . 18 LEU N . 50564 1 33 . 1 . 1 19 19 GLY H H 1 8.915 0.001 . 1 . . . . . 19 GLY H . 50564 1 34 . 1 . 1 19 19 GLY N N 15 111.115 0.05 . 1 . . . . . 19 GLY N . 50564 1 35 . 1 . 1 20 20 VAL H H 1 9.475 0.001 . 1 . . . . . 20 VAL H . 50564 1 36 . 1 . 1 20 20 VAL N N 15 123.091 0.05 . 1 . . . . . 20 VAL N . 50564 1 37 . 1 . 1 21 21 TYR H H 1 8.591 0.001 . 1 . . . . . 21 TYR H . 50564 1 38 . 1 . 1 21 21 TYR N N 15 124.316 0.05 . 1 . . . . . 21 TYR N . 50564 1 39 . 1 . 1 22 22 VAL H H 1 7.851 0.001 . 1 . . . . . 22 VAL H . 50564 1 40 . 1 . 1 22 22 VAL N N 15 128.220 0.05 . 1 . . . . . 22 VAL N . 50564 1 41 . 1 . 1 24 24 ALA H H 1 8.376 0.001 . 1 . . . . . 24 ALA H . 50564 1 42 . 1 . 1 24 24 ALA N N 15 123.331 0.05 . 1 . . . . . 24 ALA N . 50564 1 43 . 1 . 1 25 25 THR H H 1 8.454 0.001 . 1 . . . . . 25 THR H . 50564 1 44 . 1 . 1 25 25 THR N N 15 113.593 0.05 . 1 . . . . . 25 THR N . 50564 1 45 . 1 . 1 26 26 GLY H H 1 8.613 0.001 . 1 . . . . . 26 GLY H . 50564 1 46 . 1 . 1 26 26 GLY N N 15 108.040 0.05 . 1 . . . . . 26 GLY N . 50564 1 47 . 1 . 1 27 27 THR H H 1 7.845 0.001 . 1 . . . . . 27 THR H . 50564 1 48 . 1 . 1 27 27 THR N N 15 108.160 0.05 . 1 . . . . . 27 THR N . 50564 1 49 . 1 . 1 28 28 THR H H 1 7.397 0.001 . 1 . . . . . 28 THR H . 50564 1 50 . 1 . 1 28 28 THR N N 15 114.670 0.05 . 1 . . . . . 28 THR N . 50564 1 51 . 1 . 1 29 29 ALA H H 1 8.135 0.001 . 1 . . . . . 29 ALA H . 50564 1 52 . 1 . 1 29 29 ALA N N 15 126.099 0.05 . 1 . . . . . 29 ALA N . 50564 1 53 . 1 . 1 30 30 ALA H H 1 8.558 0.001 . 1 . . . . . 30 ALA H . 50564 1 54 . 1 . 1 30 30 ALA N N 15 122.555 0.05 . 1 . . . . . 30 ALA N . 50564 1 55 . 1 . 1 31 31 ILE H H 1 8.336 0.001 . 1 . . . . . 31 ILE H . 50564 1 56 . 1 . 1 31 31 ILE N N 15 123.514 0.05 . 1 . . . . . 31 ILE N . 50564 1 57 . 1 . 1 32 32 GLU H H 1 8.455 0.001 . 1 . . . . . 32 GLU H . 50564 1 58 . 1 . 1 32 32 GLU N N 15 122.270 0.05 . 1 . . . . . 32 GLU N . 50564 1 59 . 1 . 1 33 33 TYR H H 1 8.711 0.001 . 1 . . . . . 33 TYR H . 50564 1 60 . 1 . 1 33 33 TYR N N 15 124.285 0.05 . 1 . . . . . 33 TYR N . 50564 1 61 . 1 . 1 34 34 ARG H H 1 8.692 0.001 . 1 . . . . . 34 ARG H . 50564 1 62 . 1 . 1 34 34 ARG N N 15 124.361 0.05 . 1 . . . . . 34 ARG N . 50564 1 63 . 1 . 1 35 35 ALA H H 1 7.939 0.001 . 1 . . . . . 35 ALA H . 50564 1 64 . 1 . 1 35 35 ALA N N 15 114.929 0.05 . 1 . . . . . 35 ALA N . 50564 1 65 . 1 . 1 36 36 ASP H H 1 8.271 0.001 . 1 . . . . . 36 ASP H . 50564 1 66 . 1 . 1 36 36 ASP N N 15 111.642 0.05 . 1 . . . . . 36 ASP N . 50564 1 67 . 1 . 1 37 37 GLU H H 1 7.215 0.001 . 1 . . . . . 37 GLU H . 50564 1 68 . 1 . 1 37 37 GLU N N 15 120.418 0.05 . 1 . . . . . 37 GLU N . 50564 1 69 . 1 . 1 38 38 ARG H H 1 8.059 0.001 . 1 . . . . . 38 ARG H . 50564 1 70 . 1 . 1 38 38 ARG N N 15 115.609 0.05 . 1 . . . . . 38 ARG N . 50564 1 71 . 1 . 1 39 39 PHE H H 1 9.025 0.001 . 1 . . . . . 39 PHE H . 50564 1 72 . 1 . 1 39 39 PHE N N 15 121.868 0.05 . 1 . . . . . 39 PHE N . 50564 1 73 . 1 . 1 40 40 ALA H H 1 8.693 0.001 . 1 . . . . . 40 ALA H . 50564 1 74 . 1 . 1 40 40 ALA N N 15 125.261 0.05 . 1 . . . . . 40 ALA N . 50564 1 75 . 1 . 1 41 41 PHE H H 1 8.318 0.001 . 1 . . . . . 41 PHE H . 50564 1 76 . 1 . 1 41 41 PHE N N 15 120.601 0.05 . 1 . . . . . 41 PHE N . 50564 1 77 . 1 . 1 42 42 CYS H H 1 10.454 0.001 . 1 . . . . . 42 CYS H . 50564 1 78 . 1 . 1 42 42 CYS N N 15 117.805 0.05 . 1 . . . . . 42 CYS N . 50564 1 79 . 1 . 1 44 44 THR H H 1 7.603 0.001 . 1 . . . . . 44 THR H . 50564 1 80 . 1 . 1 44 44 THR N N 15 112.323 0.05 . 1 . . . . . 44 THR N . 50564 1 81 . 1 . 1 45 45 PHE H H 1 6.961 0.001 . 1 . . . . . 45 PHE H . 50564 1 82 . 1 . 1 45 45 PHE N N 15 115.765 0.05 . 1 . . . . . 45 PHE N . 50564 1 83 . 1 . 1 46 46 LYS H H 1 7.053 0.001 . 1 . . . . . 46 LYS H . 50564 1 84 . 1 . 1 46 46 LYS N N 15 119.178 0.05 . 1 . . . . . 46 LYS N . 50564 1 85 . 1 . 1 47 47 ALA H H 1 6.665 0.001 . 1 . . . . . 47 ALA H . 50564 1 86 . 1 . 1 47 47 ALA N N 15 114.549 0.05 . 1 . . . . . 47 ALA N . 50564 1 87 . 1 . 1 49 49 LEU H H 1 8.072 0.001 . 1 . . . . . 49 LEU H . 50564 1 88 . 1 . 1 49 49 LEU N N 15 120.176 0.05 . 1 . . . . . 49 LEU N . 50564 1 89 . 1 . 1 50 50 VAL H H 1 7.191 0.001 . 1 . . . . . 50 VAL H . 50564 1 90 . 1 . 1 50 50 VAL N N 15 118.551 0.05 . 1 . . . . . 50 VAL N . 50564 1 91 . 1 . 1 51 51 ALA H H 1 7.373 0.001 . 1 . . . . . 51 ALA H . 50564 1 92 . 1 . 1 51 51 ALA N N 15 119.804 0.05 . 1 . . . . . 51 ALA N . 50564 1 93 . 1 . 1 52 52 ALA H H 1 7.964 0.001 . 1 . . . . . 52 ALA H . 50564 1 94 . 1 . 1 52 52 ALA N N 15 121.233 0.05 . 1 . . . . . 52 ALA N . 50564 1 95 . 1 . 1 53 53 VAL H H 1 7.622 0.001 . 1 . . . . . 53 VAL H . 50564 1 96 . 1 . 1 53 53 VAL N N 15 118.651 0.05 . 1 . . . . . 53 VAL N . 50564 1 97 . 1 . 1 54 54 LEU H H 1 8.550 0.001 . 1 . . . . . 54 LEU H . 50564 1 98 . 1 . 1 54 54 LEU N N 15 118.959 0.05 . 1 . . . . . 54 LEU N . 50564 1 99 . 1 . 1 55 55 HIS H H 1 9.146 0.001 . 1 . . . . . 55 HIS H . 50564 1 100 . 1 . 1 55 55 HIS N N 15 117.627 0.05 . 1 . . . . . 55 HIS N . 50564 1 101 . 1 . 1 56 56 GLN H H 1 7.433 0.001 . 1 . . . . . 56 GLN H . 50564 1 102 . 1 . 1 56 56 GLN N N 15 113.075 0.05 . 1 . . . . . 56 GLN N . 50564 1 103 . 1 . 1 57 57 ASN H H 1 6.935 0.001 . 1 . . . . . 57 ASN H . 50564 1 104 . 1 . 1 57 57 ASN N N 15 115.081 0.05 . 1 . . . . . 57 ASN N . 50564 1 105 . 1 . 1 59 59 LEU H H 1 9.081 0.001 . 1 . . . . . 59 LEU H . 50564 1 106 . 1 . 1 59 59 LEU N N 15 122.581 0.05 . 1 . . . . . 59 LEU N . 50564 1 107 . 1 . 1 60 60 THR H H 1 7.463 0.001 . 1 . . . . . 60 THR H . 50564 1 108 . 1 . 1 60 60 THR N N 15 109.449 0.05 . 1 . . . . . 60 THR N . 50564 1 109 . 1 . 1 61 61 HIS H H 1 7.984 0.001 . 1 . . . . . 61 HIS H . 50564 1 110 . 1 . 1 61 61 HIS N N 15 122.487 0.05 . 1 . . . . . 61 HIS N . 50564 1 111 . 1 . 1 62 62 LEU H H 1 7.496 0.001 . 1 . . . . . 62 LEU H . 50564 1 112 . 1 . 1 62 62 LEU N N 15 113.310 0.05 . 1 . . . . . 62 LEU N . 50564 1 113 . 1 . 1 63 63 ASP H H 1 7.021 0.001 . 1 . . . . . 63 ASP H . 50564 1 114 . 1 . 1 63 63 ASP N N 15 114.903 0.05 . 1 . . . . . 63 ASP N . 50564 1 115 . 1 . 1 64 64 LYS H H 1 7.253 0.001 . 1 . . . . . 64 LYS H . 50564 1 116 . 1 . 1 64 64 LYS N N 15 122.672 0.05 . 1 . . . . . 64 LYS N . 50564 1 117 . 1 . 1 65 65 LEU H H 1 8.264 0.001 . 1 . . . . . 65 LEU H . 50564 1 118 . 1 . 1 65 65 LEU N N 15 128.893 0.05 . 1 . . . . . 65 LEU N . 50564 1 119 . 1 . 1 66 66 ILE H H 1 8.922 0.001 . 1 . . . . . 66 ILE H . 50564 1 120 . 1 . 1 66 66 ILE N N 15 131.132 0.05 . 1 . . . . . 66 ILE N . 50564 1 121 . 1 . 1 67 67 THR H H 1 7.930 0.001 . 1 . . . . . 67 THR H . 50564 1 122 . 1 . 1 67 67 THR N N 15 117.134 0.05 . 1 . . . . . 67 THR N . 50564 1 123 . 1 . 1 68 68 TYR H H 1 8.291 0.001 . 1 . . . . . 68 TYR H . 50564 1 124 . 1 . 1 68 68 TYR N N 15 119.807 0.05 . 1 . . . . . 68 TYR N . 50564 1 125 . 1 . 1 69 69 THR H H 1 9.237 0.001 . 1 . . . . . 69 THR H . 50564 1 126 . 1 . 1 69 69 THR N N 15 109.005 0.05 . 1 . . . . . 69 THR N . 50564 1 127 . 1 . 1 70 70 SER H H 1 8.957 0.001 . 1 . . . . . 70 SER H . 50564 1 128 . 1 . 1 70 70 SER N N 15 115.573 0.05 . 1 . . . . . 70 SER N . 50564 1 129 . 1 . 1 71 71 ASP H H 1 7.762 0.001 . 1 . . . . . 71 ASP H . 50564 1 130 . 1 . 1 71 71 ASP N N 15 120.210 0.05 . 1 . . . . . 71 ASP N . 50564 1 131 . 1 . 1 72 72 ASP H H 1 7.608 0.001 . 1 . . . . . 72 ASP H . 50564 1 132 . 1 . 1 72 72 ASP N N 15 116.225 0.05 . 1 . . . . . 72 ASP N . 50564 1 133 . 1 . 1 73 73 ILE H H 1 7.251 0.001 . 1 . . . . . 73 ILE H . 50564 1 134 . 1 . 1 73 73 ILE N N 15 119.593 0.05 . 1 . . . . . 73 ILE N . 50564 1 135 . 1 . 1 74 74 ARG H H 1 8.090 0.001 . 1 . . . . . 74 ARG H . 50564 1 136 . 1 . 1 74 74 ARG N N 15 127.248 0.05 . 1 . . . . . 74 ARG N . 50564 1 137 . 1 . 1 75 75 SER H H 1 7.575 0.001 . 1 . . . . . 75 SER H . 50564 1 138 . 1 . 1 75 75 SER N N 15 112.409 0.05 . 1 . . . . . 75 SER N . 50564 1 139 . 1 . 1 76 76 ILE H H 1 8.874 0.001 . 1 . . . . . 76 ILE H . 50564 1 140 . 1 . 1 76 76 ILE N N 15 125.395 0.05 . 1 . . . . . 76 ILE N . 50564 1 141 . 1 . 1 77 77 SER H H 1 8.971 0.001 . 1 . . . . . 77 SER H . 50564 1 142 . 1 . 1 77 77 SER N N 15 125.525 0.05 . 1 . . . . . 77 SER N . 50564 1 143 . 1 . 1 79 79 VAL H H 1 8.331 0.001 . 1 . . . . . 79 VAL H . 50564 1 144 . 1 . 1 79 79 VAL N N 15 116.601 0.05 . 1 . . . . . 79 VAL N . 50564 1 145 . 1 . 1 80 80 ALA H H 1 10.202 0.001 . 1 . . . . . 80 ALA H . 50564 1 146 . 1 . 1 80 80 ALA N N 15 125.095 0.05 . 1 . . . . . 80 ALA N . 50564 1 147 . 1 . 1 81 81 GLN H H 1 7.867 0.001 . 1 . . . . . 81 GLN H . 50564 1 148 . 1 . 1 81 81 GLN N N 15 114.335 0.05 . 1 . . . . . 81 GLN N . 50564 1 149 . 1 . 1 82 82 GLN H H 1 7.408 0.001 . 1 . . . . . 82 GLN H . 50564 1 150 . 1 . 1 82 82 GLN N N 15 115.185 0.05 . 1 . . . . . 82 GLN N . 50564 1 151 . 1 . 1 83 83 HIS H H 1 6.845 0.001 . 1 . . . . . 83 HIS H . 50564 1 152 . 1 . 1 83 83 HIS N N 15 114.196 0.05 . 1 . . . . . 83 HIS N . 50564 1 153 . 1 . 1 84 84 VAL H H 1 7.114 0.001 . 1 . . . . . 84 VAL H . 50564 1 154 . 1 . 1 84 84 VAL N N 15 120.406 0.05 . 1 . . . . . 84 VAL N . 50564 1 155 . 1 . 1 85 85 GLN H H 1 8.333 0.001 . 1 . . . . . 85 GLN H . 50564 1 156 . 1 . 1 85 85 GLN N N 15 114.442 0.05 . 1 . . . . . 85 GLN N . 50564 1 157 . 1 . 1 86 86 THR H H 1 7.102 0.001 . 1 . . . . . 86 THR H . 50564 1 158 . 1 . 1 86 86 THR N N 15 105.995 0.05 . 1 . . . . . 86 THR N . 50564 1 159 . 1 . 1 87 87 GLY H H 1 7.944 0.001 . 1 . . . . . 87 GLY H . 50564 1 160 . 1 . 1 87 87 GLY N N 15 111.844 0.05 . 1 . . . . . 87 GLY N . 50564 1 161 . 1 . 1 88 88 MET H H 1 8.605 0.001 . 1 . . . . . 88 MET H . 50564 1 162 . 1 . 1 88 88 MET N N 15 116.028 0.05 . 1 . . . . . 88 MET N . 50564 1 163 . 1 . 1 89 89 THR H H 1 8.626 0.001 . 1 . . . . . 89 THR H . 50564 1 164 . 1 . 1 89 89 THR N N 15 113.047 0.05 . 1 . . . . . 89 THR N . 50564 1 165 . 1 . 1 90 90 ILE H H 1 8.146 0.001 . 1 . . . . . 90 ILE H . 50564 1 166 . 1 . 1 90 90 ILE N N 15 121.031 0.05 . 1 . . . . . 90 ILE N . 50564 1 167 . 1 . 1 91 91 GLY H H 1 9.923 0.001 . 1 . . . . . 91 GLY H . 50564 1 168 . 1 . 1 91 91 GLY N N 15 109.200 0.05 . 1 . . . . . 91 GLY N . 50564 1 169 . 1 . 1 92 92 GLN H H 1 7.778 0.001 . 1 . . . . . 92 GLN H . 50564 1 170 . 1 . 1 92 92 GLN N N 15 121.427 0.05 . 1 . . . . . 92 GLN N . 50564 1 171 . 1 . 1 93 93 LEU H H 1 8.843 0.001 . 1 . . . . . 93 LEU H . 50564 1 172 . 1 . 1 93 93 LEU N N 15 122.998 0.05 . 1 . . . . . 93 LEU N . 50564 1 173 . 1 . 1 94 94 CYS H H 1 8.149 0.001 . 1 . . . . . 94 CYS H . 50564 1 174 . 1 . 1 94 94 CYS N N 15 119.496 0.05 . 1 . . . . . 94 CYS N . 50564 1 175 . 1 . 1 95 95 ASP H H 1 6.731 0.001 . 1 . . . . . 95 ASP H . 50564 1 176 . 1 . 1 95 95 ASP N N 15 117.969 0.05 . 1 . . . . . 95 ASP N . 50564 1 177 . 1 . 1 96 96 ALA H H 1 7.707 0.001 . 1 . . . . . 96 ALA H . 50564 1 178 . 1 . 1 96 96 ALA N N 15 118.086 0.05 . 1 . . . . . 96 ALA N . 50564 1 179 . 1 . 1 97 97 ALA H H 1 8.590 0.001 . 1 . . . . . 97 ALA H . 50564 1 180 . 1 . 1 97 97 ALA N N 15 120.779 0.05 . 1 . . . . . 97 ALA N . 50564 1 181 . 1 . 1 98 98 ILE H H 1 7.255 0.001 . 1 . . . . . 98 ILE H . 50564 1 182 . 1 . 1 98 98 ILE N N 15 111.455 0.05 . 1 . . . . . 98 ILE N . 50564 1 183 . 1 . 1 99 99 ARG H H 1 8.907 0.001 . 1 . . . . . 99 ARG H . 50564 1 184 . 1 . 1 99 99 ARG N N 15 113.907 0.05 . 1 . . . . . 99 ARG N . 50564 1 185 . 1 . 1 100 100 TYR H H 1 7.315 0.001 . 1 . . . . . 100 TYR H . 50564 1 186 . 1 . 1 100 100 TYR N N 15 112.261 0.05 . 1 . . . . . 100 TYR N . 50564 1 187 . 1 . 1 102 102 ASP H H 1 7.493 0.001 . 1 . . . . . 102 ASP H . 50564 1 188 . 1 . 1 102 102 ASP N N 15 123.818 0.05 . 1 . . . . . 102 ASP N . 50564 1 189 . 1 . 1 103 103 GLY H H 1 8.804 0.001 . 1 . . . . . 103 GLY H . 50564 1 190 . 1 . 1 103 103 GLY N N 15 117.078 0.05 . 1 . . . . . 103 GLY N . 50564 1 191 . 1 . 1 104 104 THR H H 1 7.747 0.001 . 1 . . . . . 104 THR H . 50564 1 192 . 1 . 1 104 104 THR N N 15 121.091 0.05 . 1 . . . . . 104 THR N . 50564 1 193 . 1 . 1 105 105 ALA H H 1 9.333 0.001 . 1 . . . . . 105 ALA H . 50564 1 194 . 1 . 1 105 105 ALA N N 15 123.422 0.05 . 1 . . . . . 105 ALA N . 50564 1 195 . 1 . 1 106 106 ALA H H 1 7.097 0.001 . 1 . . . . . 106 ALA H . 50564 1 196 . 1 . 1 106 106 ALA N N 15 115.621 0.05 . 1 . . . . . 106 ALA N . 50564 1 197 . 1 . 1 107 107 ASN H H 1 7.919 0.001 . 1 . . . . . 107 ASN H . 50564 1 198 . 1 . 1 107 107 ASN N N 15 119.680 0.05 . 1 . . . . . 107 ASN N . 50564 1 199 . 1 . 1 108 108 LEU H H 1 8.647 0.001 . 1 . . . . . 108 LEU H . 50564 1 200 . 1 . 1 108 108 LEU N N 15 123.010 0.05 . 1 . . . . . 108 LEU N . 50564 1 201 . 1 . 1 109 109 LEU H H 1 8.002 0.001 . 1 . . . . . 109 LEU H . 50564 1 202 . 1 . 1 109 109 LEU N N 15 122.161 0.05 . 1 . . . . . 109 LEU N . 50564 1 203 . 1 . 1 110 110 LEU H H 1 8.460 0.001 . 1 . . . . . 110 LEU H . 50564 1 204 . 1 . 1 110 110 LEU N N 15 121.357 0.05 . 1 . . . . . 110 LEU N . 50564 1 205 . 1 . 1 111 111 ALA H H 1 7.453 0.001 . 1 . . . . . 111 ALA H . 50564 1 206 . 1 . 1 111 111 ALA N N 15 119.465 0.05 . 1 . . . . . 111 ALA N . 50564 1 207 . 1 . 1 112 112 ASP H H 1 7.763 0.001 . 1 . . . . . 112 ASP H . 50564 1 208 . 1 . 1 112 112 ASP N N 15 121.084 0.05 . 1 . . . . . 112 ASP N . 50564 1 209 . 1 . 1 113 113 LEU H H 1 7.925 0.001 . 1 . . . . . 113 LEU H . 50564 1 210 . 1 . 1 113 113 LEU N N 15 117.946 0.05 . 1 . . . . . 113 LEU N . 50564 1 211 . 1 . 1 114 114 GLY H H 1 7.858 0.001 . 1 . . . . . 114 GLY H . 50564 1 212 . 1 . 1 114 114 GLY N N 15 101.366 0.05 . 1 . . . . . 114 GLY N . 50564 1 213 . 1 . 1 115 115 GLY H H 1 7.851 0.001 . 1 . . . . . 115 GLY H . 50564 1 214 . 1 . 1 115 115 GLY N N 15 109.069 0.05 . 1 . . . . . 115 GLY N . 50564 1 215 . 1 . 1 117 117 GLY H H 1 8.869 0.001 . 1 . . . . . 117 GLY H . 50564 1 216 . 1 . 1 117 117 GLY N N 15 113.065 0.05 . 1 . . . . . 117 GLY N . 50564 1 217 . 1 . 1 118 118 GLY H H 1 7.914 0.001 . 1 . . . . . 118 GLY H . 50564 1 218 . 1 . 1 118 118 GLY N N 15 108.257 0.05 . 1 . . . . . 118 GLY N . 50564 1 219 . 1 . 1 119 119 GLY H H 1 8.297 0.001 . 1 . . . . . 119 GLY H . 50564 1 220 . 1 . 1 119 119 GLY N N 15 111.124 0.05 . 1 . . . . . 119 GLY N . 50564 1 221 . 1 . 1 120 120 THR H H 1 8.407 0.001 . 1 . . . . . 120 THR H . 50564 1 222 . 1 . 1 120 120 THR N N 15 113.358 0.05 . 1 . . . . . 120 THR N . 50564 1 223 . 1 . 1 121 121 ALA H H 1 7.598 0.001 . 1 . . . . . 121 ALA H . 50564 1 224 . 1 . 1 121 121 ALA N N 15 126.853 0.05 . 1 . . . . . 121 ALA N . 50564 1 225 . 1 . 1 122 122 ALA H H 1 8.115 0.001 . 1 . . . . . 122 ALA H . 50564 1 226 . 1 . 1 122 122 ALA N N 15 123.584 0.05 . 1 . . . . . 122 ALA N . 50564 1 227 . 1 . 1 123 123 PHE H H 1 8.877 0.001 . 1 . . . . . 123 PHE H . 50564 1 228 . 1 . 1 123 123 PHE N N 15 120.825 0.05 . 1 . . . . . 123 PHE N . 50564 1 229 . 1 . 1 124 124 THR H H 1 8.218 0.001 . 1 . . . . . 124 THR H . 50564 1 230 . 1 . 1 124 124 THR N N 15 118.339 0.05 . 1 . . . . . 124 THR N . 50564 1 231 . 1 . 1 125 125 GLY H H 1 8.313 0.001 . 1 . . . . . 125 GLY H . 50564 1 232 . 1 . 1 125 125 GLY N N 15 107.373 0.05 . 1 . . . . . 125 GLY N . 50564 1 233 . 1 . 1 126 126 TYR H H 1 7.927 0.001 . 1 . . . . . 126 TYR H . 50564 1 234 . 1 . 1 126 126 TYR N N 15 125.473 0.05 . 1 . . . . . 126 TYR N . 50564 1 235 . 1 . 1 127 127 LEU H H 1 7.479 0.001 . 1 . . . . . 127 LEU H . 50564 1 236 . 1 . 1 127 127 LEU N N 15 119.917 0.05 . 1 . . . . . 127 LEU N . 50564 1 237 . 1 . 1 128 128 ARG H H 1 8.118 0.001 . 1 . . . . . 128 ARG H . 50564 1 238 . 1 . 1 128 128 ARG N N 15 118.381 0.05 . 1 . . . . . 128 ARG N . 50564 1 239 . 1 . 1 129 129 SER H H 1 7.798 0.001 . 1 . . . . . 129 SER H . 50564 1 240 . 1 . 1 129 129 SER N N 15 119.392 0.05 . 1 . . . . . 129 SER N . 50564 1 241 . 1 . 1 130 130 LEU H H 1 6.989 0.001 . 1 . . . . . 130 LEU H . 50564 1 242 . 1 . 1 130 130 LEU N N 15 122.263 0.05 . 1 . . . . . 130 LEU N . 50564 1 243 . 1 . 1 131 131 GLY H H 1 7.672 0.001 . 1 . . . . . 131 GLY H . 50564 1 244 . 1 . 1 131 131 GLY N N 15 107.094 0.05 . 1 . . . . . 131 GLY N . 50564 1 245 . 1 . 1 132 132 ASP H H 1 7.383 0.001 . 1 . . . . . 132 ASP H . 50564 1 246 . 1 . 1 132 132 ASP N N 15 120.122 0.05 . 1 . . . . . 132 ASP N . 50564 1 247 . 1 . 1 133 133 THR H H 1 8.049 0.001 . 1 . . . . . 133 THR H . 50564 1 248 . 1 . 1 133 133 THR N N 15 115.276 0.05 . 1 . . . . . 133 THR N . 50564 1 249 . 1 . 1 134 134 VAL H H 1 8.653 0.001 . 1 . . . . . 134 VAL H . 50564 1 250 . 1 . 1 134 134 VAL N N 15 122.973 0.05 . 1 . . . . . 134 VAL N . 50564 1 251 . 1 . 1 135 135 SER H H 1 9.601 0.001 . 1 . . . . . 135 SER H . 50564 1 252 . 1 . 1 135 135 SER N N 15 122.942 0.05 . 1 . . . . . 135 SER N . 50564 1 253 . 1 . 1 136 136 ARG H H 1 8.957 0.001 . 1 . . . . . 136 ARG H . 50564 1 254 . 1 . 1 136 136 ARG N N 15 116.950 0.05 . 1 . . . . . 136 ARG N . 50564 1 255 . 1 . 1 137 137 LEU H H 1 7.426 0.001 . 1 . . . . . 137 LEU H . 50564 1 256 . 1 . 1 137 137 LEU N N 15 121.705 0.05 . 1 . . . . . 137 LEU N . 50564 1 257 . 1 . 1 138 138 ASP H H 1 9.301 0.001 . 1 . . . . . 138 ASP H . 50564 1 258 . 1 . 1 138 138 ASP N N 15 125.817 0.05 . 1 . . . . . 138 ASP N . 50564 1 259 . 1 . 1 139 139 ALA H H 1 8.399 0.001 . 1 . . . . . 139 ALA H . 50564 1 260 . 1 . 1 139 139 ALA N N 15 126.653 0.05 . 1 . . . . . 139 ALA N . 50564 1 261 . 1 . 1 140 140 GLU H H 1 7.488 0.001 . 1 . . . . . 140 GLU H . 50564 1 262 . 1 . 1 140 140 GLU N N 15 112.711 0.05 . 1 . . . . . 140 GLU N . 50564 1 263 . 1 . 1 141 141 GLU H H 1 9.125 0.001 . 1 . . . . . 141 GLU H . 50564 1 264 . 1 . 1 141 141 GLU N N 15 118.884 0.05 . 1 . . . . . 141 GLU N . 50564 1 265 . 1 . 1 143 143 GLU H H 1 8.411 0.001 . 1 . . . . . 143 GLU H . 50564 1 266 . 1 . 1 143 143 GLU N N 15 127.446 0.05 . 1 . . . . . 143 GLU N . 50564 1 267 . 1 . 1 144 144 LEU H H 1 7.961 0.001 . 1 . . . . . 144 LEU H . 50564 1 268 . 1 . 1 144 144 LEU N N 15 116.585 0.05 . 1 . . . . . 144 LEU N . 50564 1 269 . 1 . 1 145 145 ASN H H 1 7.645 0.001 . 1 . . . . . 145 ASN H . 50564 1 270 . 1 . 1 145 145 ASN N N 15 119.182 0.05 . 1 . . . . . 145 ASN N . 50564 1 271 . 1 . 1 146 146 ARG H H 1 7.569 0.001 . 1 . . . . . 146 ARG H . 50564 1 272 . 1 . 1 146 146 ARG N N 15 115.830 0.05 . 1 . . . . . 146 ARG N . 50564 1 273 . 1 . 1 147 147 ASP H H 1 9.188 0.001 . 1 . . . . . 147 ASP H . 50564 1 274 . 1 . 1 147 147 ASP N N 15 122.931 0.05 . 1 . . . . . 147 ASP N . 50564 1 275 . 1 . 1 150 150 GLY H H 1 8.501 0.001 . 1 . . . . . 150 GLY H . 50564 1 276 . 1 . 1 150 150 GLY N N 15 113.244 0.05 . 1 . . . . . 150 GLY N . 50564 1 277 . 1 . 1 151 151 ASP H H 1 7.067 0.001 . 1 . . . . . 151 ASP H . 50564 1 278 . 1 . 1 151 151 ASP N N 15 122.088 0.05 . 1 . . . . . 151 ASP N . 50564 1 279 . 1 . 1 152 152 GLU H H 1 8.704 0.001 . 1 . . . . . 152 GLU H . 50564 1 280 . 1 . 1 152 152 GLU N N 15 125.710 0.05 . 1 . . . . . 152 GLU N . 50564 1 281 . 1 . 1 153 153 ARG H H 1 8.578 0.001 . 1 . . . . . 153 ARG H . 50564 1 282 . 1 . 1 153 153 ARG N N 15 122.501 0.05 . 1 . . . . . 153 ARG N . 50564 1 283 . 1 . 1 154 154 ASP H H 1 8.570 0.001 . 1 . . . . . 154 ASP H . 50564 1 284 . 1 . 1 154 154 ASP N N 15 111.241 0.05 . 1 . . . . . 154 ASP N . 50564 1 285 . 1 . 1 155 155 THR H H 1 7.364 0.001 . 1 . . . . . 155 THR H . 50564 1 286 . 1 . 1 155 155 THR N N 15 105.895 0.05 . 1 . . . . . 155 THR N . 50564 1 287 . 1 . 1 156 156 THR H H 1 8.185 0.001 . 1 . . . . . 156 THR H . 50564 1 288 . 1 . 1 156 156 THR N N 15 114.208 0.05 . 1 . . . . . 156 THR N . 50564 1 289 . 1 . 1 157 157 THR H H 1 8.550 0.001 . 1 . . . . . 157 THR H . 50564 1 290 . 1 . 1 157 157 THR N N 15 111.552 0.05 . 1 . . . . . 157 THR N . 50564 1 291 . 1 . 1 159 159 HIS H H 1 8.264 0.001 . 1 . . . . . 159 HIS H . 50564 1 292 . 1 . 1 159 159 HIS N N 15 112.246 0.05 . 1 . . . . . 159 HIS N . 50564 1 293 . 1 . 1 160 160 ALA H H 1 8.120 0.001 . 1 . . . . . 160 ALA H . 50564 1 294 . 1 . 1 160 160 ALA N N 15 120.697 0.05 . 1 . . . . . 160 ALA N . 50564 1 295 . 1 . 1 161 161 ILE H H 1 8.291 0.001 . 1 . . . . . 161 ILE H . 50564 1 296 . 1 . 1 161 161 ILE N N 15 116.929 0.05 . 1 . . . . . 161 ILE N . 50564 1 297 . 1 . 1 162 162 ALA H H 1 7.784 0.001 . 1 . . . . . 162 ALA H . 50564 1 298 . 1 . 1 162 162 ALA N N 15 124.814 0.05 . 1 . . . . . 162 ALA N . 50564 1 299 . 1 . 1 163 163 LEU H H 1 7.386 0.001 . 1 . . . . . 163 LEU H . 50564 1 300 . 1 . 1 163 163 LEU N N 15 116.333 0.05 . 1 . . . . . 163 LEU N . 50564 1 301 . 1 . 1 164 164 VAL H H 1 7.696 0.001 . 1 . . . . . 164 VAL H . 50564 1 302 . 1 . 1 164 164 VAL N N 15 121.738 0.05 . 1 . . . . . 164 VAL N . 50564 1 303 . 1 . 1 165 165 LEU H H 1 8.517 0.001 . 1 . . . . . 165 LEU H . 50564 1 304 . 1 . 1 165 165 LEU N N 15 120.314 0.05 . 1 . . . . . 165 LEU N . 50564 1 305 . 1 . 1 166 166 GLN H H 1 8.691 0.001 . 1 . . . . . 166 GLN H . 50564 1 306 . 1 . 1 166 166 GLN N N 15 117.320 0.05 . 1 . . . . . 166 GLN N . 50564 1 307 . 1 . 1 167 167 GLN H H 1 7.487 0.001 . 1 . . . . . 167 GLN H . 50564 1 308 . 1 . 1 167 167 GLN N N 15 117.562 0.05 . 1 . . . . . 167 GLN N . 50564 1 309 . 1 . 1 168 168 LEU H H 1 7.683 0.001 . 1 . . . . . 168 LEU H . 50564 1 310 . 1 . 1 168 168 LEU N N 15 114.271 0.05 . 1 . . . . . 168 LEU N . 50564 1 311 . 1 . 1 169 169 VAL H H 1 7.957 0.001 . 1 . . . . . 169 VAL H . 50564 1 312 . 1 . 1 169 169 VAL N N 15 114.186 0.05 . 1 . . . . . 169 VAL N . 50564 1 313 . 1 . 1 170 170 LEU H H 1 7.625 0.001 . 1 . . . . . 170 LEU H . 50564 1 314 . 1 . 1 170 170 LEU N N 15 116.383 0.05 . 1 . . . . . 170 LEU N . 50564 1 315 . 1 . 1 171 171 GLY H H 1 7.258 0.001 . 1 . . . . . 171 GLY H . 50564 1 316 . 1 . 1 171 171 GLY N N 15 109.388 0.05 . 1 . . . . . 171 GLY N . 50564 1 317 . 1 . 1 172 172 ASN H H 1 8.574 0.001 . 1 . . . . . 172 ASN H . 50564 1 318 . 1 . 1 172 172 ASN N N 15 118.219 0.05 . 1 . . . . . 172 ASN N . 50564 1 319 . 1 . 1 173 173 ALA H H 1 7.141 0.001 . 1 . . . . . 173 ALA H . 50564 1 320 . 1 . 1 173 173 ALA N N 15 122.188 0.05 . 1 . . . . . 173 ALA N . 50564 1 321 . 1 . 1 174 174 LEU H H 1 9.243 0.001 . 1 . . . . . 174 LEU H . 50564 1 322 . 1 . 1 174 174 LEU N N 15 118.156 0.05 . 1 . . . . . 174 LEU N . 50564 1 323 . 1 . 1 177 177 ASP H H 1 8.649 0.001 . 1 . . . . . 177 ASP H . 50564 1 324 . 1 . 1 177 177 ASP N N 15 116.554 0.05 . 1 . . . . . 177 ASP N . 50564 1 325 . 1 . 1 178 178 LYS H H 1 7.755 0.001 . 1 . . . . . 178 LYS H . 50564 1 326 . 1 . 1 178 178 LYS N N 15 122.332 0.05 . 1 . . . . . 178 LYS N . 50564 1 327 . 1 . 1 179 179 ARG H H 1 8.688 0.001 . 1 . . . . . 179 ARG H . 50564 1 328 . 1 . 1 179 179 ARG N N 15 120.750 0.05 . 1 . . . . . 179 ARG N . 50564 1 329 . 1 . 1 180 180 ALA H H 1 7.816 0.001 . 1 . . . . . 180 ALA H . 50564 1 330 . 1 . 1 180 180 ALA N N 15 120.736 0.05 . 1 . . . . . 180 ALA N . 50564 1 331 . 1 . 1 181 181 LEU H H 1 6.741 0.001 . 1 . . . . . 181 LEU H . 50564 1 332 . 1 . 1 181 181 LEU N N 15 118.455 0.05 . 1 . . . . . 181 LEU N . 50564 1 333 . 1 . 1 182 182 LEU H H 1 6.800 0.001 . 1 . . . . . 182 LEU H . 50564 1 334 . 1 . 1 182 182 LEU N N 15 117.047 0.05 . 1 . . . . . 182 LEU N . 50564 1 335 . 1 . 1 183 183 THR H H 1 8.059 0.001 . 1 . . . . . 183 THR H . 50564 1 336 . 1 . 1 183 183 THR N N 15 111.546 0.05 . 1 . . . . . 183 THR N . 50564 1 337 . 1 . 1 184 184 ASP H H 1 7.535 0.001 . 1 . . . . . 184 ASP H . 50564 1 338 . 1 . 1 184 184 ASP N N 15 121.282 0.05 . 1 . . . . . 184 ASP N . 50564 1 339 . 1 . 1 185 185 TRP H H 1 7.905 0.001 . 1 . . . . . 185 TRP H . 50564 1 340 . 1 . 1 185 185 TRP N N 15 117.446 0.05 . 1 . . . . . 185 TRP N . 50564 1 341 . 1 . 1 186 186 MET H H 1 7.896 0.001 . 1 . . . . . 186 MET H . 50564 1 342 . 1 . 1 186 186 MET N N 15 113.980 0.05 . 1 . . . . . 186 MET N . 50564 1 343 . 1 . 1 187 187 ALA H H 1 8.941 0.001 . 1 . . . . . 187 ALA H . 50564 1 344 . 1 . 1 187 187 ALA N N 15 124.345 0.05 . 1 . . . . . 187 ALA N . 50564 1 345 . 1 . 1 188 188 ARG H H 1 7.467 0.001 . 1 . . . . . 188 ARG H . 50564 1 346 . 1 . 1 188 188 ARG N N 15 115.542 0.05 . 1 . . . . . 188 ARG N . 50564 1 347 . 1 . 1 189 189 ASN H H 1 7.258 0.001 . 1 . . . . . 189 ASN H . 50564 1 348 . 1 . 1 189 189 ASN N N 15 119.590 0.05 . 1 . . . . . 189 ASN N . 50564 1 349 . 1 . 1 190 190 THR H H 1 8.521 0.001 . 1 . . . . . 190 THR H . 50564 1 350 . 1 . 1 190 190 THR N N 15 117.075 0.05 . 1 . . . . . 190 THR N . 50564 1 351 . 1 . 1 191 191 THR H H 1 7.545 0.001 . 1 . . . . . 191 THR H . 50564 1 352 . 1 . 1 191 191 THR N N 15 111.318 0.05 . 1 . . . . . 191 THR N . 50564 1 353 . 1 . 1 192 192 GLY H H 1 8.436 0.001 . 1 . . . . . 192 GLY H . 50564 1 354 . 1 . 1 192 192 GLY N N 15 111.659 0.05 . 1 . . . . . 192 GLY N . 50564 1 355 . 1 . 1 193 193 ALA H H 1 8.315 0.001 . 1 . . . . . 193 ALA H . 50564 1 356 . 1 . 1 193 193 ALA N N 15 123.557 0.05 . 1 . . . . . 193 ALA N . 50564 1 357 . 1 . 1 194 194 LYS H H 1 8.210 0.001 . 1 . . . . . 194 LYS H . 50564 1 358 . 1 . 1 194 194 LYS N N 15 111.435 0.05 . 1 . . . . . 194 LYS N . 50564 1 359 . 1 . 1 195 195 ARG H H 1 6.830 0.001 . 1 . . . . . 195 ARG H . 50564 1 360 . 1 . 1 195 195 ARG N N 15 116.942 0.05 . 1 . . . . . 195 ARG N . 50564 1 361 . 1 . 1 196 196 ILE H H 1 8.545 0.001 . 1 . . . . . 196 ILE H . 50564 1 362 . 1 . 1 196 196 ILE N N 15 125.691 0.05 . 1 . . . . . 196 ILE N . 50564 1 363 . 1 . 1 197 197 ARG H H 1 9.681 0.001 . 1 . . . . . 197 ARG H . 50564 1 364 . 1 . 1 197 197 ARG N N 15 118.838 0.05 . 1 . . . . . 197 ARG N . 50564 1 365 . 1 . 1 198 198 ALA H H 1 6.803 0.001 . 1 . . . . . 198 ALA H . 50564 1 366 . 1 . 1 198 198 ALA N N 15 118.741 0.05 . 1 . . . . . 198 ALA N . 50564 1 367 . 1 . 1 199 199 GLY H H 1 7.906 0.001 . 1 . . . . . 199 GLY H . 50564 1 368 . 1 . 1 199 199 GLY N N 15 104.483 0.05 . 1 . . . . . 199 GLY N . 50564 1 369 . 1 . 1 200 200 PHE H H 1 6.886 0.001 . 1 . . . . . 200 PHE H . 50564 1 370 . 1 . 1 200 200 PHE N N 15 118.503 0.05 . 1 . . . . . 200 PHE N . 50564 1 371 . 1 . 1 202 202 ALA H H 1 8.494 0.001 . 1 . . . . . 202 ALA H . 50564 1 372 . 1 . 1 202 202 ALA N N 15 121.724 0.05 . 1 . . . . . 202 ALA N . 50564 1 373 . 1 . 1 203 203 ASP H H 1 8.685 0.001 . 1 . . . . . 203 ASP H . 50564 1 374 . 1 . 1 203 203 ASP N N 15 112.489 0.05 . 1 . . . . . 203 ASP N . 50564 1 375 . 1 . 1 204 204 TRP H H 1 8.383 0.001 . 1 . . . . . 204 TRP H . 50564 1 376 . 1 . 1 204 204 TRP N N 15 122.419 0.05 . 1 . . . . . 204 TRP N . 50564 1 377 . 1 . 1 205 205 LYS H H 1 8.494 0.001 . 1 . . . . . 205 LYS H . 50564 1 378 . 1 . 1 205 205 LYS N N 15 125.275 0.05 . 1 . . . . . 205 LYS N . 50564 1 379 . 1 . 1 206 206 VAL H H 1 8.219 0.001 . 1 . . . . . 206 VAL H . 50564 1 380 . 1 . 1 206 206 VAL N N 15 123.633 0.05 . 1 . . . . . 206 VAL N . 50564 1 381 . 1 . 1 207 207 ILE H H 1 8.919 0.001 . 1 . . . . . 207 ILE H . 50564 1 382 . 1 . 1 207 207 ILE N N 15 123.489 0.05 . 1 . . . . . 207 ILE N . 50564 1 383 . 1 . 1 208 208 ASP H H 1 7.855 0.001 . 1 . . . . . 208 ASP H . 50564 1 384 . 1 . 1 208 208 ASP N N 15 121.249 0.05 . 1 . . . . . 208 ASP N . 50564 1 385 . 1 . 1 209 209 LYS H H 1 8.419 0.001 . 1 . . . . . 209 LYS H . 50564 1 386 . 1 . 1 209 209 LYS N N 15 113.614 0.05 . 1 . . . . . 209 LYS N . 50564 1 387 . 1 . 1 211 211 GLY H H 1 7.474 0.001 . 1 . . . . . 211 GLY H . 50564 1 388 . 1 . 1 211 211 GLY N N 15 102.398 0.05 . 1 . . . . . 211 GLY N . 50564 1 389 . 1 . 1 213 213 GLY H H 1 8.684 0.001 . 1 . . . . . 213 GLY H . 50564 1 390 . 1 . 1 213 213 GLY N N 15 113.796 0.05 . 1 . . . . . 213 GLY N . 50564 1 391 . 1 . 1 214 214 ASP H H 1 7.080 0.001 . 1 . . . . . 214 ASP H . 50564 1 392 . 1 . 1 214 214 ASP N N 15 118.924 0.05 . 1 . . . . . 214 ASP N . 50564 1 393 . 1 . 1 215 215 TYR H H 1 8.452 0.001 . 1 . . . . . 215 TYR H . 50564 1 394 . 1 . 1 215 215 TYR N N 15 108.355 0.05 . 1 . . . . . 215 TYR N . 50564 1 395 . 1 . 1 216 216 GLY H H 1 7.978 0.001 . 1 . . . . . 216 GLY H . 50564 1 396 . 1 . 1 216 216 GLY N N 15 104.021 0.05 . 1 . . . . . 216 GLY N . 50564 1 397 . 1 . 1 217 217 ARG H H 1 7.060 0.001 . 1 . . . . . 217 ARG H . 50564 1 398 . 1 . 1 217 217 ARG N N 15 120.889 0.05 . 1 . . . . . 217 ARG N . 50564 1 399 . 1 . 1 218 218 ALA H H 1 7.845 0.001 . 1 . . . . . 218 ALA H . 50564 1 400 . 1 . 1 218 218 ALA N N 15 121.744 0.05 . 1 . . . . . 218 ALA N . 50564 1 401 . 1 . 1 219 219 ASN H H 1 9.636 0.001 . 1 . . . . . 219 ASN H . 50564 1 402 . 1 . 1 219 219 ASN N N 15 119.217 0.05 . 1 . . . . . 219 ASN N . 50564 1 403 . 1 . 1 220 220 ASP H H 1 9.699 0.001 . 1 . . . . . 220 ASP H . 50564 1 404 . 1 . 1 220 220 ASP N N 15 123.200 0.05 . 1 . . . . . 220 ASP N . 50564 1 405 . 1 . 1 221 221 ILE H H 1 8.102 0.001 . 1 . . . . . 221 ILE H . 50564 1 406 . 1 . 1 221 221 ILE N N 15 119.637 0.05 . 1 . . . . . 221 ILE N . 50564 1 407 . 1 . 1 222 222 ALA H H 1 9.131 0.001 . 1 . . . . . 222 ALA H . 50564 1 408 . 1 . 1 222 222 ALA N N 15 125.043 0.05 . 1 . . . . . 222 ALA N . 50564 1 409 . 1 . 1 223 223 VAL H H 1 7.992 0.001 . 1 . . . . . 223 VAL H . 50564 1 410 . 1 . 1 223 223 VAL N N 15 118.633 0.05 . 1 . . . . . 223 VAL N . 50564 1 411 . 1 . 1 224 224 VAL H H 1 8.846 0.001 . 1 . . . . . 224 VAL H . 50564 1 412 . 1 . 1 224 224 VAL N N 15 120.822 0.05 . 1 . . . . . 224 VAL N . 50564 1 413 . 1 . 1 225 225 TRP H H 1 9.343 0.001 . 1 . . . . . 225 TRP H . 50564 1 414 . 1 . 1 225 225 TRP N N 15 121.816 0.05 . 1 . . . . . 225 TRP N . 50564 1 415 . 1 . 1 226 226 SER H H 1 8.781 0.001 . 1 . . . . . 226 SER H . 50564 1 416 . 1 . 1 226 226 SER N N 15 119.930 0.05 . 1 . . . . . 226 SER N . 50564 1 417 . 1 . 1 228 228 THR H H 1 7.169 0.001 . 1 . . . . . 228 THR H . 50564 1 418 . 1 . 1 228 228 THR N N 15 104.559 0.05 . 1 . . . . . 228 THR N . 50564 1 419 . 1 . 1 229 229 GLY H H 1 8.210 0.001 . 1 . . . . . 229 GLY H . 50564 1 420 . 1 . 1 229 229 GLY N N 15 111.192 0.05 . 1 . . . . . 229 GLY N . 50564 1 421 . 1 . 1 230 230 VAL H H 1 7.571 0.001 . 1 . . . . . 230 VAL H . 50564 1 422 . 1 . 1 230 230 VAL N N 15 124.453 0.05 . 1 . . . . . 230 VAL N . 50564 1 423 . 1 . 1 232 232 TYR H H 1 8.789 0.001 . 1 . . . . . 232 TYR H . 50564 1 424 . 1 . 1 232 232 TYR N N 15 116.253 0.05 . 1 . . . . . 232 TYR N . 50564 1 425 . 1 . 1 233 233 VAL H H 1 8.439 0.001 . 1 . . . . . 233 VAL H . 50564 1 426 . 1 . 1 233 233 VAL N N 15 122.815 0.05 . 1 . . . . . 233 VAL N . 50564 1 427 . 1 . 1 234 234 VAL H H 1 8.669 0.001 . 1 . . . . . 234 VAL H . 50564 1 428 . 1 . 1 234 234 VAL N N 15 122.210 0.05 . 1 . . . . . 234 VAL N . 50564 1 429 . 1 . 1 235 235 ALA H H 1 8.657 0.001 . 1 . . . . . 235 ALA H . 50564 1 430 . 1 . 1 235 235 ALA N N 15 128.777 0.05 . 1 . . . . . 235 ALA N . 50564 1 431 . 1 . 1 236 236 VAL H H 1 8.379 0.001 . 1 . . . . . 236 VAL H . 50564 1 432 . 1 . 1 236 236 VAL N N 15 118.955 0.05 . 1 . . . . . 236 VAL N . 50564 1 433 . 1 . 1 237 237 MET H H 1 9.239 0.001 . 1 . . . . . 237 MET H . 50564 1 434 . 1 . 1 237 237 MET N N 15 125.440 0.05 . 1 . . . . . 237 MET N . 50564 1 435 . 1 . 1 238 238 SER H H 1 7.773 0.001 . 1 . . . . . 238 SER H . 50564 1 436 . 1 . 1 238 238 SER N N 15 113.825 0.05 . 1 . . . . . 238 SER N . 50564 1 437 . 1 . 1 239 239 ASP H H 1 9.297 0.001 . 1 . . . . . 239 ASP H . 50564 1 438 . 1 . 1 239 239 ASP N N 15 118.558 0.05 . 1 . . . . . 239 ASP N . 50564 1 439 . 1 . 1 240 240 ARG H H 1 8.192 0.001 . 1 . . . . . 240 ARG H . 50564 1 440 . 1 . 1 240 240 ARG N N 15 118.150 0.05 . 1 . . . . . 240 ARG N . 50564 1 441 . 1 . 1 241 241 ALA H H 1 8.682 0.001 . 1 . . . . . 241 ALA H . 50564 1 442 . 1 . 1 241 241 ALA N N 15 121.948 0.05 . 1 . . . . . 241 ALA N . 50564 1 443 . 1 . 1 242 242 SER H H 1 8.010 0.001 . 1 . . . . . 242 SER H . 50564 1 444 . 1 . 1 242 242 SER N N 15 112.395 0.05 . 1 . . . . . 242 SER N . 50564 1 445 . 1 . 1 243 243 GLY H H 1 8.111 0.001 . 1 . . . . . 243 GLY H . 50564 1 446 . 1 . 1 243 243 GLY N N 15 108.411 0.05 . 1 . . . . . 243 GLY N . 50564 1 447 . 1 . 1 244 244 GLY H H 1 7.758 0.001 . 1 . . . . . 244 GLY H . 50564 1 448 . 1 . 1 244 244 GLY N N 15 107.343 0.05 . 1 . . . . . 244 GLY N . 50564 1 449 . 1 . 1 245 245 TYR H H 1 8.450 0.001 . 1 . . . . . 245 TYR H . 50564 1 450 . 1 . 1 245 245 TYR N N 15 120.136 0.05 . 1 . . . . . 245 TYR N . 50564 1 451 . 1 . 1 246 246 ASP H H 1 7.910 0.001 . 1 . . . . . 246 ASP H . 50564 1 452 . 1 . 1 246 246 ASP N N 15 117.135 0.05 . 1 . . . . . 246 ASP N . 50564 1 453 . 1 . 1 247 247 ALA H H 1 7.075 0.001 . 1 . . . . . 247 ALA H . 50564 1 454 . 1 . 1 247 247 ALA N N 15 123.425 0.05 . 1 . . . . . 247 ALA N . 50564 1 455 . 1 . 1 248 248 GLU H H 1 8.481 0.001 . 1 . . . . . 248 GLU H . 50564 1 456 . 1 . 1 248 248 GLU N N 15 124.249 0.05 . 1 . . . . . 248 GLU N . 50564 1 457 . 1 . 1 250 250 ARG H H 1 8.808 0.001 . 1 . . . . . 250 ARG H . 50564 1 458 . 1 . 1 250 250 ARG N N 15 122.131 0.05 . 1 . . . . . 250 ARG N . 50564 1 459 . 1 . 1 251 251 GLU H H 1 8.513 0.001 . 1 . . . . . 251 GLU H . 50564 1 460 . 1 . 1 251 251 GLU N N 15 123.065 0.05 . 1 . . . . . 251 GLU N . 50564 1 461 . 1 . 1 252 252 ALA H H 1 8.578 0.001 . 1 . . . . . 252 ALA H . 50564 1 462 . 1 . 1 252 252 ALA N N 15 118.776 0.05 . 1 . . . . . 252 ALA N . 50564 1 463 . 1 . 1 253 253 LEU H H 1 6.307 0.001 . 1 . . . . . 253 LEU H . 50564 1 464 . 1 . 1 253 253 LEU N N 15 116.913 0.05 . 1 . . . . . 253 LEU N . 50564 1 465 . 1 . 1 254 254 LEU H H 1 6.753 0.001 . 1 . . . . . 254 LEU H . 50564 1 466 . 1 . 1 254 254 LEU N N 15 116.614 0.05 . 1 . . . . . 254 LEU N . 50564 1 467 . 1 . 1 255 255 ALA H H 1 7.186 0.001 . 1 . . . . . 255 ALA H . 50564 1 468 . 1 . 1 255 255 ALA N N 15 120.957 0.05 . 1 . . . . . 255 ALA N . 50564 1 469 . 1 . 1 256 256 GLU H H 1 8.416 0.001 . 1 . . . . . 256 GLU H . 50564 1 470 . 1 . 1 256 256 GLU N N 15 118.106 0.05 . 1 . . . . . 256 GLU N . 50564 1 471 . 1 . 1 257 257 ALA H H 1 8.476 0.001 . 1 . . . . . 257 ALA H . 50564 1 472 . 1 . 1 257 257 ALA N N 15 123.987 0.05 . 1 . . . . . 257 ALA N . 50564 1 473 . 1 . 1 258 258 ALA H H 1 8.187 0.001 . 1 . . . . . 258 ALA H . 50564 1 474 . 1 . 1 258 258 ALA N N 15 119.068 0.05 . 1 . . . . . 258 ALA N . 50564 1 475 . 1 . 1 259 259 THR H H 1 8.045 0.001 . 1 . . . . . 259 THR H . 50564 1 476 . 1 . 1 259 259 THR N N 15 116.159 0.05 . 1 . . . . . 259 THR N . 50564 1 477 . 1 . 1 260 260 CYS H H 1 7.420 0.001 . 1 . . . . . 260 CYS H . 50564 1 478 . 1 . 1 260 260 CYS N N 15 120.406 0.05 . 1 . . . . . 260 CYS N . 50564 1 479 . 1 . 1 261 261 VAL H H 1 7.345 0.001 . 1 . . . . . 261 VAL H . 50564 1 480 . 1 . 1 261 261 VAL N N 15 118.974 0.05 . 1 . . . . . 261 VAL N . 50564 1 481 . 1 . 1 262 262 ALA H H 1 8.286 0.001 . 1 . . . . . 262 ALA H . 50564 1 482 . 1 . 1 262 262 ALA N N 15 121.457 0.05 . 1 . . . . . 262 ALA N . 50564 1 483 . 1 . 1 263 263 GLY H H 1 7.160 0.001 . 1 . . . . . 263 GLY H . 50564 1 484 . 1 . 1 263 263 GLY N N 15 100.658 0.05 . 1 . . . . . 263 GLY N . 50564 1 485 . 1 . 1 264 264 VAL H H 1 7.259 0.001 . 1 . . . . . 264 VAL H . 50564 1 486 . 1 . 1 264 264 VAL N N 15 116.464 0.05 . 1 . . . . . 264 VAL N . 50564 1 487 . 1 . 1 265 265 LEU H H 1 7.063 0.001 . 1 . . . . . 265 LEU H . 50564 1 488 . 1 . 1 265 265 LEU N N 15 119.856 0.05 . 1 . . . . . 265 LEU N . 50564 1 489 . 1 . 1 266 266 ALA H H 1 7.079 0.001 . 1 . . . . . 266 ALA H . 50564 1 490 . 1 . 1 266 266 ALA N N 15 125.817 0.05 . 1 . . . . . 266 ALA N . 50564 1 stop_ save_