data_50963 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50963 _Entry.Title ; Backbone Resonance Assignment of PDI b'xa' Domain Construct ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-07 _Entry.Accession_date 2021-06-07 _Entry.Last_release_date 2021-06-09 _Entry.Original_release_date 2021-06-09 _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 Yunshan Pei . . . . 50963 2 Xiaoli Liu . . . . 50963 3 Kai cheng . . . . 50963 4 Guohua Xu . . . . 50963 5 Ling Jiang . . . . 50963 6 Conggang Li . . . . 50963 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50963 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 659 50963 '15N chemical shifts' 211 50963 '1H chemical shifts' 211 50963 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 . . 2021-11-07 2021-06-07 update BMRB 'update entry citation' 50963 1 . . 2021-06-17 2021-06-07 original author 'original release' 50963 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50963 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34169459 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone resonance assignment of PDI b'xa' domain construct ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 15 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 409 _Citation.Page_last 413 _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 Yunshan Pei . . . . 50963 1 2 Xiaoli Liu . . . . 50963 1 3 Kai Cheng . . . . 50963 1 4 Guohua Xu . . . . 50963 1 5 Ling Jiang . . . . 50963 1 6 Conggang Li . . . . 50963 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50963 _Assembly.ID 1 _Assembly.Name "PDI b'xa' monomer" _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 "PDI b'xa'" 1 $entity_1 . . yes native no no . . . 50963 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50963 _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 ; VIEFTEQTAPKIFGGEIKTH ILLFLPKSVSDYDGKLSNFK TAAESFKGKILFIFIDSDHT DNQRILEFFGLKKEECPAVR LITLEEEMTKYKPESEELTA ERITEFCHRFLEGKIKPHLM SQELPEDWDKQPVKVLVGKN FEDVAFDEKKNVFVEFYAPW CGHCKQLAPIWDKLGETYKD HENIVIAKMDSTANEVEAVK VHSFPTLKFFPASADRTVID YNGERTLDGFKKFLESGGQD GAGHHHHHH ; _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 249 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . VAL . 50963 1 2 . ILE . 50963 1 3 . GLU . 50963 1 4 . PHE . 50963 1 5 . THR . 50963 1 6 . GLU . 50963 1 7 . GLN . 50963 1 8 . THR . 50963 1 9 . ALA . 50963 1 10 . PRO . 50963 1 11 . LYS . 50963 1 12 . ILE . 50963 1 13 . PHE . 50963 1 14 . GLY . 50963 1 15 . GLY . 50963 1 16 . GLU . 50963 1 17 . ILE . 50963 1 18 . LYS . 50963 1 19 . THR . 50963 1 20 . HIS . 50963 1 21 . ILE . 50963 1 22 . LEU . 50963 1 23 . LEU . 50963 1 24 . PHE . 50963 1 25 . LEU . 50963 1 26 . PRO . 50963 1 27 . LYS . 50963 1 28 . SER . 50963 1 29 . VAL . 50963 1 30 . SER . 50963 1 31 . ASP . 50963 1 32 . TYR . 50963 1 33 . ASP . 50963 1 34 . GLY . 50963 1 35 . LYS . 50963 1 36 . LEU . 50963 1 37 . SER . 50963 1 38 . ASN . 50963 1 39 . PHE . 50963 1 40 . LYS . 50963 1 41 . THR . 50963 1 42 . ALA . 50963 1 43 . ALA . 50963 1 44 . GLU . 50963 1 45 . SER . 50963 1 46 . PHE . 50963 1 47 . LYS . 50963 1 48 . GLY . 50963 1 49 . LYS . 50963 1 50 . ILE . 50963 1 51 . LEU . 50963 1 52 . PHE . 50963 1 53 . ILE . 50963 1 54 . PHE . 50963 1 55 . ILE . 50963 1 56 . ASP . 50963 1 57 . SER . 50963 1 58 . ASP . 50963 1 59 . HIS . 50963 1 60 . THR . 50963 1 61 . ASP . 50963 1 62 . ASN . 50963 1 63 . GLN . 50963 1 64 . ARG . 50963 1 65 . ILE . 50963 1 66 . LEU . 50963 1 67 . GLU . 50963 1 68 . PHE . 50963 1 69 . PHE . 50963 1 70 . GLY . 50963 1 71 . LEU . 50963 1 72 . LYS . 50963 1 73 . LYS . 50963 1 74 . GLU . 50963 1 75 . GLU . 50963 1 76 . CYS . 50963 1 77 . PRO . 50963 1 78 . ALA . 50963 1 79 . VAL . 50963 1 80 . ARG . 50963 1 81 . LEU . 50963 1 82 . ILE . 50963 1 83 . THR . 50963 1 84 . LEU . 50963 1 85 . GLU . 50963 1 86 . GLU . 50963 1 87 . GLU . 50963 1 88 . MET . 50963 1 89 . THR . 50963 1 90 . LYS . 50963 1 91 . TYR . 50963 1 92 . LYS . 50963 1 93 . PRO . 50963 1 94 . GLU . 50963 1 95 . SER . 50963 1 96 . GLU . 50963 1 97 . GLU . 50963 1 98 . LEU . 50963 1 99 . THR . 50963 1 100 . ALA . 50963 1 101 . GLU . 50963 1 102 . ARG . 50963 1 103 . ILE . 50963 1 104 . THR . 50963 1 105 . GLU . 50963 1 106 . PHE . 50963 1 107 . CYS . 50963 1 108 . HIS . 50963 1 109 . ARG . 50963 1 110 . PHE . 50963 1 111 . LEU . 50963 1 112 . GLU . 50963 1 113 . GLY . 50963 1 114 . LYS . 50963 1 115 . ILE . 50963 1 116 . LYS . 50963 1 117 . PRO . 50963 1 118 . HIS . 50963 1 119 . LEU . 50963 1 120 . MET . 50963 1 121 . SER . 50963 1 122 . GLN . 50963 1 123 . GLU . 50963 1 124 . LEU . 50963 1 125 . PRO . 50963 1 126 . GLU . 50963 1 127 . ASP . 50963 1 128 . TRP . 50963 1 129 . ASP . 50963 1 130 . LYS . 50963 1 131 . GLN . 50963 1 132 . PRO . 50963 1 133 . VAL . 50963 1 134 . LYS . 50963 1 135 . VAL . 50963 1 136 . LEU . 50963 1 137 . VAL . 50963 1 138 . GLY . 50963 1 139 . LYS . 50963 1 140 . ASN . 50963 1 141 . PHE . 50963 1 142 . GLU . 50963 1 143 . ASP . 50963 1 144 . VAL . 50963 1 145 . ALA . 50963 1 146 . PHE . 50963 1 147 . ASP . 50963 1 148 . GLU . 50963 1 149 . LYS . 50963 1 150 . LYS . 50963 1 151 . ASN . 50963 1 152 . VAL . 50963 1 153 . PHE . 50963 1 154 . VAL . 50963 1 155 . GLU . 50963 1 156 . PHE . 50963 1 157 . TYR . 50963 1 158 . ALA . 50963 1 159 . PRO . 50963 1 160 . TRP . 50963 1 161 . CYS . 50963 1 162 . GLY . 50963 1 163 . HIS . 50963 1 164 . CYS . 50963 1 165 . LYS . 50963 1 166 . GLN . 50963 1 167 . LEU . 50963 1 168 . ALA . 50963 1 169 . PRO . 50963 1 170 . ILE . 50963 1 171 . TRP . 50963 1 172 . ASP . 50963 1 173 . LYS . 50963 1 174 . LEU . 50963 1 175 . GLY . 50963 1 176 . GLU . 50963 1 177 . THR . 50963 1 178 . TYR . 50963 1 179 . LYS . 50963 1 180 . ASP . 50963 1 181 . HIS . 50963 1 182 . GLU . 50963 1 183 . ASN . 50963 1 184 . ILE . 50963 1 185 . VAL . 50963 1 186 . ILE . 50963 1 187 . ALA . 50963 1 188 . LYS . 50963 1 189 . MET . 50963 1 190 . ASP . 50963 1 191 . SER . 50963 1 192 . THR . 50963 1 193 . ALA . 50963 1 194 . ASN . 50963 1 195 . GLU . 50963 1 196 . VAL . 50963 1 197 . GLU . 50963 1 198 . ALA . 50963 1 199 . VAL . 50963 1 200 . LYS . 50963 1 201 . VAL . 50963 1 202 . HIS . 50963 1 203 . SER . 50963 1 204 . PHE . 50963 1 205 . PRO . 50963 1 206 . THR . 50963 1 207 . LEU . 50963 1 208 . LYS . 50963 1 209 . PHE . 50963 1 210 . PHE . 50963 1 211 . PRO . 50963 1 212 . ALA . 50963 1 213 . SER . 50963 1 214 . ALA . 50963 1 215 . ASP . 50963 1 216 . ARG . 50963 1 217 . THR . 50963 1 218 . VAL . 50963 1 219 . ILE . 50963 1 220 . ASP . 50963 1 221 . TYR . 50963 1 222 . ASN . 50963 1 223 . GLY . 50963 1 224 . GLU . 50963 1 225 . ARG . 50963 1 226 . THR . 50963 1 227 . LEU . 50963 1 228 . ASP . 50963 1 229 . GLY . 50963 1 230 . PHE . 50963 1 231 . LYS . 50963 1 232 . LYS . 50963 1 233 . PHE . 50963 1 234 . LEU . 50963 1 235 . GLU . 50963 1 236 . SER . 50963 1 237 . GLY . 50963 1 238 . GLY . 50963 1 239 . GLN . 50963 1 240 . ASP . 50963 1 241 . GLY . 50963 1 242 . ALA . 50963 1 243 . GLY . 50963 1 244 . HIS . 50963 1 245 . HIS . 50963 1 246 . HIS . 50963 1 247 . HIS . 50963 1 248 . HIS . 50963 1 249 . HIS . 50963 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 . VAL 1 1 50963 1 . ILE 2 2 50963 1 . GLU 3 3 50963 1 . PHE 4 4 50963 1 . THR 5 5 50963 1 . GLU 6 6 50963 1 . GLN 7 7 50963 1 . THR 8 8 50963 1 . ALA 9 9 50963 1 . PRO 10 10 50963 1 . LYS 11 11 50963 1 . ILE 12 12 50963 1 . PHE 13 13 50963 1 . GLY 14 14 50963 1 . GLY 15 15 50963 1 . GLU 16 16 50963 1 . ILE 17 17 50963 1 . LYS 18 18 50963 1 . THR 19 19 50963 1 . HIS 20 20 50963 1 . ILE 21 21 50963 1 . LEU 22 22 50963 1 . LEU 23 23 50963 1 . PHE 24 24 50963 1 . LEU 25 25 50963 1 . PRO 26 26 50963 1 . LYS 27 27 50963 1 . SER 28 28 50963 1 . VAL 29 29 50963 1 . SER 30 30 50963 1 . ASP 31 31 50963 1 . TYR 32 32 50963 1 . ASP 33 33 50963 1 . GLY 34 34 50963 1 . LYS 35 35 50963 1 . LEU 36 36 50963 1 . SER 37 37 50963 1 . ASN 38 38 50963 1 . PHE 39 39 50963 1 . LYS 40 40 50963 1 . THR 41 41 50963 1 . ALA 42 42 50963 1 . ALA 43 43 50963 1 . GLU 44 44 50963 1 . SER 45 45 50963 1 . PHE 46 46 50963 1 . LYS 47 47 50963 1 . GLY 48 48 50963 1 . LYS 49 49 50963 1 . ILE 50 50 50963 1 . LEU 51 51 50963 1 . PHE 52 52 50963 1 . ILE 53 53 50963 1 . PHE 54 54 50963 1 . ILE 55 55 50963 1 . ASP 56 56 50963 1 . SER 57 57 50963 1 . ASP 58 58 50963 1 . HIS 59 59 50963 1 . THR 60 60 50963 1 . ASP 61 61 50963 1 . ASN 62 62 50963 1 . GLN 63 63 50963 1 . ARG 64 64 50963 1 . ILE 65 65 50963 1 . LEU 66 66 50963 1 . GLU 67 67 50963 1 . PHE 68 68 50963 1 . PHE 69 69 50963 1 . GLY 70 70 50963 1 . LEU 71 71 50963 1 . LYS 72 72 50963 1 . LYS 73 73 50963 1 . GLU 74 74 50963 1 . GLU 75 75 50963 1 . CYS 76 76 50963 1 . PRO 77 77 50963 1 . ALA 78 78 50963 1 . VAL 79 79 50963 1 . ARG 80 80 50963 1 . LEU 81 81 50963 1 . ILE 82 82 50963 1 . THR 83 83 50963 1 . LEU 84 84 50963 1 . GLU 85 85 50963 1 . GLU 86 86 50963 1 . GLU 87 87 50963 1 . MET 88 88 50963 1 . THR 89 89 50963 1 . LYS 90 90 50963 1 . TYR 91 91 50963 1 . LYS 92 92 50963 1 . PRO 93 93 50963 1 . GLU 94 94 50963 1 . SER 95 95 50963 1 . GLU 96 96 50963 1 . GLU 97 97 50963 1 . LEU 98 98 50963 1 . THR 99 99 50963 1 . ALA 100 100 50963 1 . GLU 101 101 50963 1 . ARG 102 102 50963 1 . ILE 103 103 50963 1 . THR 104 104 50963 1 . GLU 105 105 50963 1 . PHE 106 106 50963 1 . CYS 107 107 50963 1 . HIS 108 108 50963 1 . ARG 109 109 50963 1 . PHE 110 110 50963 1 . LEU 111 111 50963 1 . GLU 112 112 50963 1 . GLY 113 113 50963 1 . LYS 114 114 50963 1 . ILE 115 115 50963 1 . LYS 116 116 50963 1 . PRO 117 117 50963 1 . HIS 118 118 50963 1 . LEU 119 119 50963 1 . MET 120 120 50963 1 . SER 121 121 50963 1 . GLN 122 122 50963 1 . GLU 123 123 50963 1 . LEU 124 124 50963 1 . PRO 125 125 50963 1 . GLU 126 126 50963 1 . ASP 127 127 50963 1 . TRP 128 128 50963 1 . ASP 129 129 50963 1 . LYS 130 130 50963 1 . GLN 131 131 50963 1 . PRO 132 132 50963 1 . VAL 133 133 50963 1 . LYS 134 134 50963 1 . VAL 135 135 50963 1 . LEU 136 136 50963 1 . VAL 137 137 50963 1 . GLY 138 138 50963 1 . LYS 139 139 50963 1 . ASN 140 140 50963 1 . PHE 141 141 50963 1 . GLU 142 142 50963 1 . ASP 143 143 50963 1 . VAL 144 144 50963 1 . ALA 145 145 50963 1 . PHE 146 146 50963 1 . ASP 147 147 50963 1 . GLU 148 148 50963 1 . LYS 149 149 50963 1 . LYS 150 150 50963 1 . ASN 151 151 50963 1 . VAL 152 152 50963 1 . PHE 153 153 50963 1 . VAL 154 154 50963 1 . GLU 155 155 50963 1 . PHE 156 156 50963 1 . TYR 157 157 50963 1 . ALA 158 158 50963 1 . PRO 159 159 50963 1 . TRP 160 160 50963 1 . CYS 161 161 50963 1 . GLY 162 162 50963 1 . HIS 163 163 50963 1 . CYS 164 164 50963 1 . LYS 165 165 50963 1 . GLN 166 166 50963 1 . LEU 167 167 50963 1 . ALA 168 168 50963 1 . PRO 169 169 50963 1 . ILE 170 170 50963 1 . TRP 171 171 50963 1 . ASP 172 172 50963 1 . LYS 173 173 50963 1 . LEU 174 174 50963 1 . GLY 175 175 50963 1 . GLU 176 176 50963 1 . THR 177 177 50963 1 . TYR 178 178 50963 1 . LYS 179 179 50963 1 . ASP 180 180 50963 1 . HIS 181 181 50963 1 . GLU 182 182 50963 1 . ASN 183 183 50963 1 . ILE 184 184 50963 1 . VAL 185 185 50963 1 . ILE 186 186 50963 1 . ALA 187 187 50963 1 . LYS 188 188 50963 1 . MET 189 189 50963 1 . ASP 190 190 50963 1 . SER 191 191 50963 1 . THR 192 192 50963 1 . ALA 193 193 50963 1 . ASN 194 194 50963 1 . GLU 195 195 50963 1 . VAL 196 196 50963 1 . GLU 197 197 50963 1 . ALA 198 198 50963 1 . VAL 199 199 50963 1 . LYS 200 200 50963 1 . VAL 201 201 50963 1 . HIS 202 202 50963 1 . SER 203 203 50963 1 . PHE 204 204 50963 1 . PRO 205 205 50963 1 . THR 206 206 50963 1 . LEU 207 207 50963 1 . LYS 208 208 50963 1 . PHE 209 209 50963 1 . PHE 210 210 50963 1 . PRO 211 211 50963 1 . ALA 212 212 50963 1 . SER 213 213 50963 1 . ALA 214 214 50963 1 . ASP 215 215 50963 1 . ARG 216 216 50963 1 . THR 217 217 50963 1 . VAL 218 218 50963 1 . ILE 219 219 50963 1 . ASP 220 220 50963 1 . TYR 221 221 50963 1 . ASN 222 222 50963 1 . GLY 223 223 50963 1 . GLU 224 224 50963 1 . ARG 225 225 50963 1 . THR 226 226 50963 1 . LEU 227 227 50963 1 . ASP 228 228 50963 1 . GLY 229 229 50963 1 . PHE 230 230 50963 1 . LYS 231 231 50963 1 . LYS 232 232 50963 1 . PHE 233 233 50963 1 . LEU 234 234 50963 1 . GLU 235 235 50963 1 . SER 236 236 50963 1 . GLY 237 237 50963 1 . GLY 238 238 50963 1 . GLN 239 239 50963 1 . ASP 240 240 50963 1 . GLY 241 241 50963 1 . ALA 242 242 50963 1 . GLY 243 243 50963 1 . HIS 244 244 50963 1 . HIS 245 245 50963 1 . HIS 246 246 50963 1 . HIS 247 247 50963 1 . HIS 248 248 50963 1 . HIS 249 249 50963 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 50963 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50963 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 50963 _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 . . pET-21a . . . 50963 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50963 _Sample.ID 1 _Sample.Name "PDI b'xa'" _Sample.Type solution _Sample.Sub_type . _Sample.Details "0.6 mM PDI b'xa' in 20 mM PBS 200mM NaCl 5mM TCEP in 90% H2O/10% D2O at pH 7.0" _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 "PDI b'xa'" '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50963 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50963 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 50963 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 50963 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 50963 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 50963 1 pH 7.0 . pH 50963 1 pressure 1 . atm 50963 1 temperature 303 . K 50963 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50963 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50963 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50963 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50963 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50963 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50963 3 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 50963 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 850 MHz spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 50963 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50963 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50963 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50963 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50963 1 5 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50963 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50963 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 50963 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chem_shift_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . 50963 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50963 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 50963 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 50963 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name "Assigned_chem_shift_list_PDI b'xa'" _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCA' . . . 50963 1 3 '3D HNCACB' . . . 50963 1 4 '3D HN(CO)CA' . . . 50963 1 5 '3D HN(CO)CACB' . . . 50963 1 6 '3D HNCO' . . . 50963 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 3 $software_3 . . 50963 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 ILE C C 13 172.999 0 . . . . . . . 2 I CO . 50963 1 2 . 1 . 1 2 2 ILE CA C 13 59.528 0.032 . . . . . . . 2 I CA . 50963 1 3 . 1 . 1 2 2 ILE CB C 13 40.619 0 . . . . . . . 2 I CB . 50963 1 4 . 1 . 1 3 3 GLU H H 1 8.328 0.007 . . . . . . . 3 E H . 50963 1 5 . 1 . 1 3 3 GLU C C 13 175.972 0 . . . . . . . 3 E CO . 50963 1 6 . 1 . 1 3 3 GLU CA C 13 54.286 0.05 . . . . . . . 3 E CA . 50963 1 7 . 1 . 1 3 3 GLU CB C 13 29.283 0.059 . . . . . . . 3 E CB . 50963 1 8 . 1 . 1 3 3 GLU N N 15 127.713 0.015 . . . . . . . 3 E N . 50963 1 9 . 1 . 1 4 4 PHE H H 1 8.567 0.005 . . . . . . . 4 F H . 50963 1 10 . 1 . 1 4 4 PHE C C 13 173.568 0 . . . . . . . 4 F CO . 50963 1 11 . 1 . 1 4 4 PHE CA C 13 59.045 0.068 . . . . . . . 4 F CA . 50963 1 12 . 1 . 1 4 4 PHE CB C 13 39.442 0.105 . . . . . . . 4 F CB . 50963 1 13 . 1 . 1 4 4 PHE N N 15 128.859 0.066 . . . . . . . 4 F N . 50963 1 14 . 1 . 1 5 5 THR H H 1 7.27 0.006 . . . . . . . 5 T H . 50963 1 15 . 1 . 1 5 5 THR C C 13 173.913 0 . . . . . . . 5 T CO . 50963 1 16 . 1 . 1 5 5 THR CA C 13 58.902 0.169 . . . . . . . 5 T CA . 50963 1 17 . 1 . 1 5 5 THR CB C 13 73.214 0.023 . . . . . . . 5 T CB . 50963 1 18 . 1 . 1 5 5 THR N N 15 119.88 0.046 . . . . . . . 5 T N . 50963 1 19 . 1 . 1 6 6 GLU H H 1 8.868 0.006 . . . . . . . 6 E H . 50963 1 20 . 1 . 1 6 6 GLU C C 13 178.1 0 . . . . . . . 6 E CO . 50963 1 21 . 1 . 1 6 6 GLU CA C 13 59.092 0.056 . . . . . . . 6 E CA . 50963 1 22 . 1 . 1 6 6 GLU CB C 13 28.217 0.03 . . . . . . . 6 E CB . 50963 1 23 . 1 . 1 6 6 GLU N N 15 120.546 0.044 . . . . . . . 6 E N . 50963 1 24 . 1 . 1 7 7 GLN H H 1 7.872 0.005 . . . . . . . 7 Q H . 50963 1 25 . 1 . 1 7 7 GLN C C 13 177.877 0 . . . . . . . 7 Q CO . 50963 1 26 . 1 . 1 7 7 GLN CA C 13 57.7 0.088 . . . . . . . 7 Q CA . 50963 1 27 . 1 . 1 7 7 GLN CB C 13 27.725 0.028 . . . . . . . 7 Q CB . 50963 1 28 . 1 . 1 7 7 GLN N N 15 114.944 0.079 . . . . . . . 7 Q N . 50963 1 29 . 1 . 1 8 8 THR H H 1 7.431 0.004 . . . . . . . 8 T H . 50963 1 30 . 1 . 1 8 8 THR C C 13 175.881 0 . . . . . . . 8 T CO . 50963 1 31 . 1 . 1 8 8 THR CA C 13 61.561 0.073 . . . . . . . 8 T CA . 50963 1 32 . 1 . 1 8 8 THR CB C 13 69.178 0.045 . . . . . . . 8 T CB . 50963 1 33 . 1 . 1 8 8 THR N N 15 109.131 0.035 . . . . . . . 8 T N . 50963 1 34 . 1 . 1 9 9 ALA H H 1 7.707 0.004 . . . . . . . 9 A H . 50963 1 35 . 1 . 1 9 9 ALA CA C 13 56.215 0.071 . . . . . . . 9 A CA . 50963 1 36 . 1 . 1 9 9 ALA CB C 13 15.332 0 . . . . . . . 9 A CB . 50963 1 37 . 1 . 1 9 9 ALA N N 15 125.703 0.032 . . . . . . . 9 A N . 50963 1 38 . 1 . 1 13 13 PHE C C 13 176.98 0 . . . . . . . 13 F CO . 50963 1 39 . 1 . 1 13 13 PHE CA C 13 55.185 0.444 . . . . . . . 13 F CA . 50963 1 40 . 1 . 1 13 13 PHE CB C 13 40.341 0 . . . . . . . 13 F CB . 50963 1 41 . 1 . 1 14 14 GLY H H 1 7.607 0.008 . . . . . . . 14 G H . 50963 1 42 . 1 . 1 14 14 GLY C C 13 174.813 0 . . . . . . . 14 G CO . 50963 1 43 . 1 . 1 14 14 GLY CA C 13 44.939 0.031 . . . . . . . 14 G CA . 50963 1 44 . 1 . 1 14 14 GLY N N 15 106.513 0.063 . . . . . . . 14 G N . 50963 1 45 . 1 . 1 15 15 GLY H H 1 7.452 0.003 . . . . . . . 15 G H . 50963 1 46 . 1 . 1 15 15 GLY C C 13 173.939 0 . . . . . . . 15 G CO . 50963 1 47 . 1 . 1 15 15 GLY CA C 13 44.556 0.066 . . . . . . . 15 G CA . 50963 1 48 . 1 . 1 15 15 GLY N N 15 108.441 0.035 . . . . . . . 15 G N . 50963 1 49 . 1 . 1 16 16 GLU H H 1 8.441 0.005 . . . . . . . 16 E H . 50963 1 50 . 1 . 1 16 16 GLU C C 13 177.288 0 . . . . . . . 16 E CO . 50963 1 51 . 1 . 1 16 16 GLU CA C 13 57.644 0.057 . . . . . . . 16 E CA . 50963 1 52 . 1 . 1 16 16 GLU CB C 13 29.479 0.044 . . . . . . . 16 E CB . 50963 1 53 . 1 . 1 16 16 GLU N N 15 118.182 0.025 . . . . . . . 16 E N . 50963 1 54 . 1 . 1 17 17 ILE H H 1 7.778 0.005 . . . . . . . 17 I H . 50963 1 55 . 1 . 1 17 17 ILE CA C 13 61.495 0.008 . . . . . . . 17 I CA . 50963 1 56 . 1 . 1 17 17 ILE CB C 13 36.843 0 . . . . . . . 17 I CB . 50963 1 57 . 1 . 1 17 17 ILE N N 15 119.853 0.039 . . . . . . . 17 I N . 50963 1 58 . 1 . 1 18 18 LYS C C 13 174.595 0 . . . . . . . 18 K CO . 50963 1 59 . 1 . 1 18 18 LYS CA C 13 55.416 0.053 . . . . . . . 18 K CA . 50963 1 60 . 1 . 1 18 18 LYS CB C 13 31.816 0.109 . . . . . . . 18 K CB . 50963 1 61 . 1 . 1 19 19 THR H H 1 6.83 0.006 . . . . . . . 19 T H . 50963 1 62 . 1 . 1 19 19 THR C C 13 172.399 0 . . . . . . . 19 T CO . 50963 1 63 . 1 . 1 19 19 THR CA C 13 61.945 0.035 . . . . . . . 19 T CA . 50963 1 64 . 1 . 1 19 19 THR CB C 13 69.073 0.015 . . . . . . . 19 T CB . 50963 1 65 . 1 . 1 19 19 THR N N 15 116.281 0.029 . . . . . . . 19 T N . 50963 1 66 . 1 . 1 20 20 HIS H H 1 8.913 0.006 . . . . . . . 20 H H . 50963 1 67 . 1 . 1 20 20 HIS C C 13 173.833 0 . . . . . . . 20 H CO . 50963 1 68 . 1 . 1 20 20 HIS CA C 13 53.037 0.064 . . . . . . . 20 H CA . 50963 1 69 . 1 . 1 20 20 HIS CB C 13 34.595 0.059 . . . . . . . 20 H CB . 50963 1 70 . 1 . 1 20 20 HIS N N 15 126.836 0.043 . . . . . . . 20 H N . 50963 1 71 . 1 . 1 21 21 ILE H H 1 9.083 0.005 . . . . . . . 21 I H . 50963 1 72 . 1 . 1 21 21 ILE C C 13 171.274 0 . . . . . . . 21 I CO . 50963 1 73 . 1 . 1 21 21 ILE CA C 13 58.576 0.052 . . . . . . . 21 I CA . 50963 1 74 . 1 . 1 21 21 ILE CB C 13 39.2 0.004 . . . . . . . 21 I CB . 50963 1 75 . 1 . 1 21 21 ILE N N 15 122.502 0.045 . . . . . . . 21 I N . 50963 1 76 . 1 . 1 22 22 LEU H H 1 9.032 0.004 . . . . . . . 22 L H . 50963 1 77 . 1 . 1 22 22 LEU C C 13 174.21 0 . . . . . . . 22 L CO . 50963 1 78 . 1 . 1 22 22 LEU CA C 13 53.122 0.059 . . . . . . . 22 L CA . 50963 1 79 . 1 . 1 22 22 LEU CB C 13 42.669 0.02 . . . . . . . 22 L CB . 50963 1 80 . 1 . 1 22 22 LEU N N 15 129.151 0.032 . . . . . . . 22 L N . 50963 1 81 . 1 . 1 23 23 LEU H H 1 8.516 0.005 . . . . . . . 23 L H . 50963 1 82 . 1 . 1 23 23 LEU C C 13 174.559 0 . . . . . . . 23 L CO . 50963 1 83 . 1 . 1 23 23 LEU CA C 13 52.484 0.055 . . . . . . . 23 L CA . 50963 1 84 . 1 . 1 23 23 LEU CB C 13 40.463 0.056 . . . . . . . 23 L CB . 50963 1 85 . 1 . 1 23 23 LEU N N 15 123.292 0.037 . . . . . . . 23 L N . 50963 1 86 . 1 . 1 24 24 PHE H H 1 9.01 0.006 . . . . . . . 24 F H . 50963 1 87 . 1 . 1 24 24 PHE C C 13 173.47 0 . . . . . . . 24 F CO . 50963 1 88 . 1 . 1 24 24 PHE CA C 13 56.491 0.028 . . . . . . . 24 F CA . 50963 1 89 . 1 . 1 24 24 PHE CB C 13 38.165 0.013 . . . . . . . 24 F CB . 50963 1 90 . 1 . 1 24 24 PHE N N 15 127.746 0.021 . . . . . . . 24 F N . 50963 1 91 . 1 . 1 25 25 LEU H H 1 8.922 0.006 . . . . . . . 25 L H . 50963 1 92 . 1 . 1 25 25 LEU CA C 13 50.353 0.017 . . . . . . . 25 L CA . 50963 1 93 . 1 . 1 25 25 LEU CB C 13 43.316 0 . . . . . . . 25 L CB . 50963 1 94 . 1 . 1 25 25 LEU N N 15 127.543 0.018 . . . . . . . 25 L N . 50963 1 95 . 1 . 1 26 26 PRO C C 13 179.212 0 . . . . . . . 26 P CO . 50963 1 96 . 1 . 1 26 26 PRO CA C 13 61.974 0.007 . . . . . . . 26 P CA . 50963 1 97 . 1 . 1 26 26 PRO CB C 13 30.773 0 . . . . . . . 26 P CB . 50963 1 98 . 1 . 1 27 27 LYS H H 1 8.206 0.005 . . . . . . . 27 K H . 50963 1 99 . 1 . 1 27 27 LYS C C 13 176.992 0 . . . . . . . 27 K CO . 50963 1 100 . 1 . 1 27 27 LYS CA C 13 58.506 0.04 . . . . . . . 27 K CA . 50963 1 101 . 1 . 1 27 27 LYS CB C 13 31.138 0.045 . . . . . . . 27 K CB . 50963 1 102 . 1 . 1 27 27 LYS N N 15 124.071 0.017 . . . . . . . 27 K N . 50963 1 103 . 1 . 1 28 28 SER H H 1 7.536 0.005 . . . . . . . 28 S H . 50963 1 104 . 1 . 1 28 28 SER C C 13 180.057 0 . . . . . . . 28 S CO . 50963 1 105 . 1 . 1 28 28 SER CA C 13 58.006 0.077 . . . . . . . 28 S CA . 50963 1 106 . 1 . 1 28 28 SER CB C 13 63.193 0.046 . . . . . . . 28 S CB . 50963 1 107 . 1 . 1 28 28 SER N N 15 108.726 0.03 . . . . . . . 28 S N . 50963 1 108 . 1 . 1 29 29 VAL H H 1 7.434 0.007 . . . . . . . 29 V H . 50963 1 109 . 1 . 1 29 29 VAL C C 13 175.223 0 . . . . . . . 29 V CO . 50963 1 110 . 1 . 1 29 29 VAL CA C 13 61.602 0.079 . . . . . . . 29 V CA . 50963 1 111 . 1 . 1 29 29 VAL CB C 13 31.705 0.031 . . . . . . . 29 V CB . 50963 1 112 . 1 . 1 29 29 VAL N N 15 123 0.04 . . . . . . . 29 V N . 50963 1 113 . 1 . 1 30 30 SER H H 1 8.343 0.004 . . . . . . . 30 S H . 50963 1 114 . 1 . 1 30 30 SER CA C 13 59.301 0.039 . . . . . . . 30 S CA . 50963 1 115 . 1 . 1 30 30 SER CB C 13 62.67 0 . . . . . . . 30 S CB . 50963 1 116 . 1 . 1 30 30 SER N N 15 120.947 0.014 . . . . . . . 30 S N . 50963 1 117 . 1 . 1 31 31 ASP C C 13 174.905 0 . . . . . . . 31 D CO . 50963 1 118 . 1 . 1 31 31 ASP CA C 13 53.828 0.043 . . . . . . . 31 D CA . 50963 1 119 . 1 . 1 31 31 ASP CB C 13 39.009 0.109 . . . . . . . 31 D CB . 50963 1 120 . 1 . 1 32 32 TYR H H 1 7.562 0.004 . . . . . . . 32 Y H . 50963 1 121 . 1 . 1 32 32 TYR C C 13 176.571 0 . . . . . . . 32 Y CO . 50963 1 122 . 1 . 1 32 32 TYR CA C 13 62.602 0.061 . . . . . . . 32 Y CA . 50963 1 123 . 1 . 1 32 32 TYR CB C 13 38.188 0.016 . . . . . . . 32 Y CB . 50963 1 124 . 1 . 1 32 32 TYR N N 15 120.689 0.023 . . . . . . . 32 Y N . 50963 1 125 . 1 . 1 33 33 ASP H H 1 8.618 0.005 . . . . . . . 33 D H . 50963 1 126 . 1 . 1 33 33 ASP C C 13 179.499 0 . . . . . . . 33 D CO . 50963 1 127 . 1 . 1 33 33 ASP CA C 13 56.978 0.075 . . . . . . . 33 D CA . 50963 1 128 . 1 . 1 33 33 ASP CB C 13 39.962 0.015 . . . . . . . 33 D CB . 50963 1 129 . 1 . 1 33 33 ASP N N 15 115.35 0.042 . . . . . . . 33 D N . 50963 1 130 . 1 . 1 34 34 GLY H H 1 7.723 0.004 . . . . . . . 34 G H . 50963 1 131 . 1 . 1 34 34 GLY C C 13 177.016 0 . . . . . . . 34 G CO . 50963 1 132 . 1 . 1 34 34 GLY CA C 13 46.751 0.064 . . . . . . . 34 G CA . 50963 1 133 . 1 . 1 34 34 GLY N N 15 110.556 0.025 . . . . . . . 34 G N . 50963 1 134 . 1 . 1 35 35 LYS H H 1 7.915 0.005 . . . . . . . 35 K H . 50963 1 135 . 1 . 1 35 35 LYS C C 13 179.186 0 . . . . . . . 35 K CO . 50963 1 136 . 1 . 1 35 35 LYS CA C 13 59.375 0.069 . . . . . . . 35 K CA . 50963 1 137 . 1 . 1 35 35 LYS CB C 13 32.134 0.016 . . . . . . . 35 K CB . 50963 1 138 . 1 . 1 35 35 LYS N N 15 123.33 0.025 . . . . . . . 35 K N . 50963 1 139 . 1 . 1 36 36 LEU H H 1 8.123 0.004 . . . . . . . 36 L H . 50963 1 140 . 1 . 1 36 36 LEU C C 13 179.349 0 . . . . . . . 36 L CO . 50963 1 141 . 1 . 1 36 36 LEU CA C 13 57.206 0.048 . . . . . . . 36 L CA . 50963 1 142 . 1 . 1 36 36 LEU CB C 13 39.408 0.013 . . . . . . . 36 L CB . 50963 1 143 . 1 . 1 36 36 LEU N N 15 120.214 0.03 . . . . . . . 36 L N . 50963 1 144 . 1 . 1 37 37 SER H H 1 8.326 0.004 . . . . . . . 37 S H . 50963 1 145 . 1 . 1 37 37 SER C C 13 177.522 0 . . . . . . . 37 S CO . 50963 1 146 . 1 . 1 37 37 SER CA C 13 61.844 0.11 . . . . . . . 37 S CA . 50963 1 147 . 1 . 1 37 37 SER N N 15 114.974 0.038 . . . . . . . 37 S N . 50963 1 148 . 1 . 1 38 38 ASN H H 1 7.903 0.004 . . . . . . . 38 N H . 50963 1 149 . 1 . 1 38 38 ASN C C 13 176.564 0 . . . . . . . 38 N CO . 50963 1 150 . 1 . 1 38 38 ASN CA C 13 56.27 0.063 . . . . . . . 38 N CA . 50963 1 151 . 1 . 1 38 38 ASN CB C 13 38.101 0.052 . . . . . . . 38 N CB . 50963 1 152 . 1 . 1 38 38 ASN N N 15 121.855 0.051 . . . . . . . 38 N N . 50963 1 153 . 1 . 1 39 39 PHE H H 1 7.636 0.005 . . . . . . . 39 F H . 50963 1 154 . 1 . 1 39 39 PHE C C 13 176.579 0 . . . . . . . 39 F CO . 50963 1 155 . 1 . 1 39 39 PHE CA C 13 61.317 0.083 . . . . . . . 39 F CA . 50963 1 156 . 1 . 1 39 39 PHE CB C 13 39.814 0.034 . . . . . . . 39 F CB . 50963 1 157 . 1 . 1 39 39 PHE N N 15 121.993 0.034 . . . . . . . 39 F N . 50963 1 158 . 1 . 1 40 40 LYS H H 1 8.546 0.005 . . . . . . . 40 K H . 50963 1 159 . 1 . 1 40 40 LYS C C 13 179.428 0 . . . . . . . 40 K CO . 50963 1 160 . 1 . 1 40 40 LYS CA C 13 59.391 0.073 . . . . . . . 40 K CA . 50963 1 161 . 1 . 1 40 40 LYS CB C 13 31.577 0.02 . . . . . . . 40 K CB . 50963 1 162 . 1 . 1 40 40 LYS N N 15 117.384 0.025 . . . . . . . 40 K N . 50963 1 163 . 1 . 1 41 41 THR H H 1 8.288 0.004 . . . . . . . 41 T H . 50963 1 164 . 1 . 1 41 41 THR C C 13 177.234 0 . . . . . . . 41 T CO . 50963 1 165 . 1 . 1 41 41 THR CA C 13 66.28 0.043 . . . . . . . 41 T CA . 50963 1 166 . 1 . 1 41 41 THR CB C 13 68.077 0.012 . . . . . . . 41 T CB . 50963 1 167 . 1 . 1 41 41 THR N N 15 117.448 0.016 . . . . . . . 41 T N . 50963 1 168 . 1 . 1 42 42 ALA H H 1 7.613 0.004 . . . . . . . 42 A H . 50963 1 169 . 1 . 1 42 42 ALA C C 13 177.974 0 . . . . . . . 42 A CO . 50963 1 170 . 1 . 1 42 42 ALA CA C 13 54.45 0.071 . . . . . . . 42 A CA . 50963 1 171 . 1 . 1 42 42 ALA CB C 13 17.634 0.045 . . . . . . . 42 A CB . 50963 1 172 . 1 . 1 42 42 ALA N N 15 124.744 0.018 . . . . . . . 42 A N . 50963 1 173 . 1 . 1 43 43 ALA H H 1 7.178 0.004 . . . . . . . 43 A H . 50963 1 174 . 1 . 1 43 43 ALA C C 13 175.197 0 . . . . . . . 43 A CO . 50963 1 175 . 1 . 1 43 43 ALA CA C 13 53.376 0.011 . . . . . . . 43 A CA . 50963 1 176 . 1 . 1 43 43 ALA CB C 13 18.734 0.06 . . . . . . . 43 A CB . 50963 1 177 . 1 . 1 43 43 ALA N N 15 118.23 0.021 . . . . . . . 43 A N . 50963 1 178 . 1 . 1 44 44 GLU H H 1 6.934 0.003 . . . . . . . 44 E H . 50963 1 179 . 1 . 1 44 44 GLU C C 13 178.552 0 . . . . . . . 44 E CO . 50963 1 180 . 1 . 1 44 44 GLU CA C 13 58.069 0.033 . . . . . . . 44 E CA . 50963 1 181 . 1 . 1 44 44 GLU CB C 13 28.854 0.026 . . . . . . . 44 E CB . 50963 1 182 . 1 . 1 44 44 GLU N N 15 114.722 0.032 . . . . . . . 44 E N . 50963 1 183 . 1 . 1 45 45 SER H H 1 7.399 0.004 . . . . . . . 45 S H . 50963 1 184 . 1 . 1 45 45 SER C C 13 173.311 0 . . . . . . . 45 S CO . 50963 1 185 . 1 . 1 45 45 SER CA C 13 60.157 0.075 . . . . . . . 45 S CA . 50963 1 186 . 1 . 1 45 45 SER CB C 13 62.871 0.033 . . . . . . . 45 S CB . 50963 1 187 . 1 . 1 45 45 SER N N 15 112.46 0.023 . . . . . . . 45 S N . 50963 1 188 . 1 . 1 46 46 PHE H H 1 7.131 0.004 . . . . . . . 46 F H . 50963 1 189 . 1 . 1 46 46 PHE C C 13 174.863 0 . . . . . . . 46 F CO . 50963 1 190 . 1 . 1 46 46 PHE CA C 13 56.931 0.051 . . . . . . . 46 F CA . 50963 1 191 . 1 . 1 46 46 PHE CB C 13 40.429 0.022 . . . . . . . 46 F CB . 50963 1 192 . 1 . 1 46 46 PHE N N 15 116.219 0.03 . . . . . . . 46 F N . 50963 1 193 . 1 . 1 47 47 LYS H H 1 7.356 0.004 . . . . . . . 47 K H . 50963 1 194 . 1 . 1 47 47 LYS C C 13 178.409 0 . . . . . . . 47 K CO . 50963 1 195 . 1 . 1 47 47 LYS CA C 13 58.167 0.031 . . . . . . . 47 K CA . 50963 1 196 . 1 . 1 47 47 LYS CB C 13 30.587 0 . . . . . . . 47 K CB . 50963 1 197 . 1 . 1 47 47 LYS N N 15 123.608 0.023 . . . . . . . 47 K N . 50963 1 198 . 1 . 1 48 48 GLY H H 1 9.413 0.003 . . . . . . . 48 G H . 50963 1 199 . 1 . 1 48 48 GLY C C 13 173.289 0 . . . . . . . 48 G CO . 50963 1 200 . 1 . 1 48 48 GLY CA C 13 45.15 0.055 . . . . . . . 48 G CA . 50963 1 201 . 1 . 1 48 48 GLY N N 15 114.67 0.012 . . . . . . . 48 G N . 50963 1 202 . 1 . 1 49 49 LYS H H 1 8.258 0.004 . . . . . . . 49 K H . 50963 1 203 . 1 . 1 49 49 LYS C C 13 175.221 0 . . . . . . . 49 K CO . 50963 1 204 . 1 . 1 49 49 LYS CA C 13 56.835 0.076 . . . . . . . 49 K CA . 50963 1 205 . 1 . 1 49 49 LYS CB C 13 34.698 0.035 . . . . . . . 49 K CB . 50963 1 206 . 1 . 1 49 49 LYS N N 15 119.032 0.012 . . . . . . . 49 K N . 50963 1 207 . 1 . 1 50 50 ILE H H 1 7.848 0.003 . . . . . . . 50 I H . 50963 1 208 . 1 . 1 50 50 ILE C C 13 174.847 0 . . . . . . . 50 I CO . 50963 1 209 . 1 . 1 50 50 ILE CA C 13 60.052 0.079 . . . . . . . 50 I CA . 50963 1 210 . 1 . 1 50 50 ILE CB C 13 42.314 0.029 . . . . . . . 50 I CB . 50963 1 211 . 1 . 1 50 50 ILE N N 15 116.42 0.015 . . . . . . . 50 I N . 50963 1 212 . 1 . 1 51 51 LEU H H 1 8.457 0.006 . . . . . . . 51 L H . 50963 1 213 . 1 . 1 51 51 LEU C C 13 174.771 0 . . . . . . . 51 L CO . 50963 1 214 . 1 . 1 51 51 LEU CA C 13 54.31 0.036 . . . . . . . 51 L CA . 50963 1 215 . 1 . 1 51 51 LEU CB C 13 42.254 0.025 . . . . . . . 51 L CB . 50963 1 216 . 1 . 1 51 51 LEU N N 15 130.763 0.03 . . . . . . . 51 L N . 50963 1 217 . 1 . 1 52 52 PHE H H 1 9.055 0.004 . . . . . . . 52 F H . 50963 1 218 . 1 . 1 52 52 PHE C C 13 174.647 0 . . . . . . . 52 F CO . 50963 1 219 . 1 . 1 52 52 PHE CA C 13 56.156 0.051 . . . . . . . 52 F CA . 50963 1 220 . 1 . 1 52 52 PHE CB C 13 38.767 0.032 . . . . . . . 52 F CB . 50963 1 221 . 1 . 1 52 52 PHE N N 15 130.392 0.041 . . . . . . . 52 F N . 50963 1 222 . 1 . 1 53 53 ILE H H 1 9.165 0.005 . . . . . . . 53 I H . 50963 1 223 . 1 . 1 53 53 ILE C C 13 174.642 0 . . . . . . . 53 I CO . 50963 1 224 . 1 . 1 53 53 ILE CA C 13 58.907 0.07 . . . . . . . 53 I CA . 50963 1 225 . 1 . 1 53 53 ILE CB C 13 41.293 0.016 . . . . . . . 53 I CB . 50963 1 226 . 1 . 1 53 53 ILE N N 15 125.16 0.037 . . . . . . . 53 I N . 50963 1 227 . 1 . 1 54 54 PHE H H 1 8.762 0.006 . . . . . . . 54 F H . 50963 1 228 . 1 . 1 54 54 PHE C C 13 172.859 0 . . . . . . . 54 F CO . 50963 1 229 . 1 . 1 54 54 PHE CA C 13 54.451 0.026 . . . . . . . 54 F CA . 50963 1 230 . 1 . 1 54 54 PHE CB C 13 41.649 0 . . . . . . . 54 F CB . 50963 1 231 . 1 . 1 54 54 PHE N N 15 122.74 0.042 . . . . . . . 54 F N . 50963 1 232 . 1 . 1 55 55 ILE H H 1 8.712 0.004 . . . . . . . 55 I H . 50963 1 233 . 1 . 1 55 55 ILE C C 13 173.964 0 . . . . . . . 55 I CO . 50963 1 234 . 1 . 1 55 55 ILE CA C 13 59.195 0.058 . . . . . . . 55 I CA . 50963 1 235 . 1 . 1 55 55 ILE CB C 13 41.512 0.015 . . . . . . . 55 I CB . 50963 1 236 . 1 . 1 55 55 ILE N N 15 121.395 0.046 . . . . . . . 55 I N . 50963 1 237 . 1 . 1 56 56 ASP H H 1 8.43 0.005 . . . . . . . 56 D H . 50963 1 238 . 1 . 1 56 56 ASP C C 13 178.35 0 . . . . . . . 56 D CO . 50963 1 239 . 1 . 1 56 56 ASP CA C 13 52.39 0.077 . . . . . . . 56 D CA . 50963 1 240 . 1 . 1 56 56 ASP CB C 13 39.618 0.016 . . . . . . . 56 D CB . 50963 1 241 . 1 . 1 56 56 ASP N N 15 124.192 0.021 . . . . . . . 56 D N . 50963 1 242 . 1 . 1 57 57 SER H H 1 7.321 0.004 . . . . . . . 57 S H . 50963 1 243 . 1 . 1 57 57 SER C C 13 173.964 0 . . . . . . . 57 S CO . 50963 1 244 . 1 . 1 57 57 SER CA C 13 60.017 0.077 . . . . . . . 57 S CA . 50963 1 245 . 1 . 1 57 57 SER CB C 13 64.161 0.03 . . . . . . . 57 S CB . 50963 1 246 . 1 . 1 57 57 SER N N 15 123.934 0.026 . . . . . . . 57 S N . 50963 1 247 . 1 . 1 58 58 ASP H H 1 8.292 0.005 . . . . . . . 58 D H . 50963 1 248 . 1 . 1 58 58 ASP C C 13 177.593 0 . . . . . . . 58 D CO . 50963 1 249 . 1 . 1 58 58 ASP CA C 13 55.223 0.062 . . . . . . . 58 D CA . 50963 1 250 . 1 . 1 58 58 ASP CB C 13 40.884 0.044 . . . . . . . 58 D CB . 50963 1 251 . 1 . 1 58 58 ASP N N 15 119.501 0.04 . . . . . . . 58 D N . 50963 1 252 . 1 . 1 59 59 HIS H H 1 7.176 0.002 . . . . . . . 59 H H . 50963 1 253 . 1 . 1 59 59 HIS CA C 13 58.028 0.013 . . . . . . . 59 H CA . 50963 1 254 . 1 . 1 59 59 HIS CB C 13 31.105 0 . . . . . . . 59 H CB . 50963 1 255 . 1 . 1 59 59 HIS N N 15 121.56 0.022 . . . . . . . 59 H N . 50963 1 256 . 1 . 1 60 60 THR C C 13 176.872 0 . . . . . . . 60 T CO . 50963 1 257 . 1 . 1 60 60 THR CA C 13 65.607 0.049 . . . . . . . 60 T CA . 50963 1 258 . 1 . 1 60 60 THR CB C 13 68.43 0.05 . . . . . . . 60 T CB . 50963 1 259 . 1 . 1 61 61 ASP H H 1 10.95 0.005 . . . . . . . 61 D H . 50963 1 260 . 1 . 1 61 61 ASP C C 13 177.718 0 . . . . . . . 61 D CO . 50963 1 261 . 1 . 1 61 61 ASP CA C 13 56.659 0.048 . . . . . . . 61 D CA . 50963 1 262 . 1 . 1 61 61 ASP CB C 13 39.335 0.033 . . . . . . . 61 D CB . 50963 1 263 . 1 . 1 61 61 ASP N N 15 125.225 0.024 . . . . . . . 61 D N . 50963 1 264 . 1 . 1 62 62 ASN H H 1 7.908 0.004 . . . . . . . 62 N H . 50963 1 265 . 1 . 1 62 62 ASN C C 13 176.083 0 . . . . . . . 62 N CO . 50963 1 266 . 1 . 1 62 62 ASN CA C 13 52.526 0.06 . . . . . . . 62 N CA . 50963 1 267 . 1 . 1 62 62 ASN CB C 13 38.173 0.085 . . . . . . . 62 N CB . 50963 1 268 . 1 . 1 62 62 ASN N N 15 114.987 0.02 . . . . . . . 62 N N . 50963 1 269 . 1 . 1 63 63 GLN H H 1 7.567 0.004 . . . . . . . 63 Q H . 50963 1 270 . 1 . 1 63 63 GLN C C 13 177.627 0 . . . . . . . 63 Q CO . 50963 1 271 . 1 . 1 63 63 GLN CA C 13 59.192 0.031 . . . . . . . 63 Q CA . 50963 1 272 . 1 . 1 63 63 GLN CB C 13 27.472 0.06 . . . . . . . 63 Q CB . 50963 1 273 . 1 . 1 63 63 GLN N N 15 121.515 0.086 . . . . . . . 63 Q N . 50963 1 274 . 1 . 1 64 64 ARG H H 1 8.496 0.004 . . . . . . . 64 R H . 50963 1 275 . 1 . 1 64 64 ARG C C 13 178.861 0 . . . . . . . 64 R CO . 50963 1 276 . 1 . 1 64 64 ARG CA C 13 58.453 0.031 . . . . . . . 64 R CA . 50963 1 277 . 1 . 1 64 64 ARG CB C 13 28.146 0.025 . . . . . . . 64 R CB . 50963 1 278 . 1 . 1 64 64 ARG N N 15 117.606 0.034 . . . . . . . 64 R N . 50963 1 279 . 1 . 1 65 65 ILE H H 1 7.635 0.003 . . . . . . . 65 I H . 50963 1 280 . 1 . 1 65 65 ILE C C 13 177.637 0 . . . . . . . 65 I CO . 50963 1 281 . 1 . 1 65 65 ILE CA C 13 63.349 0.069 . . . . . . . 65 I CA . 50963 1 282 . 1 . 1 65 65 ILE CB C 13 35.842 0.014 . . . . . . . 65 I CB . 50963 1 283 . 1 . 1 65 65 ILE N N 15 120.709 0.086 . . . . . . . 65 I N . 50963 1 284 . 1 . 1 66 66 LEU H H 1 7.286 0.005 . . . . . . . 66 L H . 50963 1 285 . 1 . 1 66 66 LEU C C 13 179.834 0 . . . . . . . 66 L CO . 50963 1 286 . 1 . 1 66 66 LEU CA C 13 60.24 0.077 . . . . . . . 66 L CA . 50963 1 287 . 1 . 1 66 66 LEU CB C 13 39.625 0.046 . . . . . . . 66 L CB . 50963 1 288 . 1 . 1 66 66 LEU N N 15 121.415 0.042 . . . . . . . 66 L N . 50963 1 289 . 1 . 1 67 67 GLU H H 1 8.008 0.003 . . . . . . . 67 E H . 50963 1 290 . 1 . 1 67 67 GLU C C 13 180.452 0 . . . . . . . 67 E CO . 50963 1 291 . 1 . 1 67 67 GLU CA C 13 58.894 0.064 . . . . . . . 67 E CA . 50963 1 292 . 1 . 1 67 67 GLU CB C 13 28.662 0.038 . . . . . . . 67 E CB . 50963 1 293 . 1 . 1 67 67 GLU N N 15 117.477 0.034 . . . . . . . 67 E N . 50963 1 294 . 1 . 1 68 68 PHE H H 1 7.898 0.003 . . . . . . . 68 F H . 50963 1 295 . 1 . 1 68 68 PHE C C 13 176.008 0 . . . . . . . 68 F CO . 50963 1 296 . 1 . 1 68 68 PHE CA C 13 60.71 0.079 . . . . . . . 68 F CA . 50963 1 297 . 1 . 1 68 68 PHE CB C 13 38.224 0.028 . . . . . . . 68 F CB . 50963 1 298 . 1 . 1 68 68 PHE N N 15 122.082 0.061 . . . . . . . 68 F N . 50963 1 299 . 1 . 1 69 69 PHE H H 1 7.357 0.005 . . . . . . . 69 F H . 50963 1 300 . 1 . 1 69 69 PHE C C 13 175.348 0 . . . . . . . 69 F CO . 50963 1 301 . 1 . 1 69 69 PHE CA C 13 58.703 0.045 . . . . . . . 69 F CA . 50963 1 302 . 1 . 1 69 69 PHE CB C 13 39.433 0.013 . . . . . . . 69 F CB . 50963 1 303 . 1 . 1 69 69 PHE N N 15 112.663 0.037 . . . . . . . 69 F N . 50963 1 304 . 1 . 1 70 70 GLY H H 1 8.013 0.004 . . . . . . . 70 G H . 50963 1 305 . 1 . 1 70 70 GLY C C 13 174.049 0 . . . . . . . 70 G CO . 50963 1 306 . 1 . 1 70 70 GLY CA C 13 46.381 0.069 . . . . . . . 70 G CA . 50963 1 307 . 1 . 1 70 70 GLY N N 15 111.651 0.023 . . . . . . . 70 G N . 50963 1 308 . 1 . 1 71 71 LEU H H 1 7.64 0.006 . . . . . . . 71 L H . 50963 1 309 . 1 . 1 71 71 LEU C C 13 175.944 0 . . . . . . . 71 L CO . 50963 1 310 . 1 . 1 71 71 LEU CA C 13 53.295 0.074 . . . . . . . 71 L CA . 50963 1 311 . 1 . 1 71 71 LEU CB C 13 44.755 0.082 . . . . . . . 71 L CB . 50963 1 312 . 1 . 1 71 71 LEU N N 15 120.893 0.036 . . . . . . . 71 L N . 50963 1 313 . 1 . 1 72 72 LYS H H 1 8.133 0.004 . . . . . . . 72 K H . 50963 1 314 . 1 . 1 72 72 LYS C C 13 178.767 0 . . . . . . . 72 K CO . 50963 1 315 . 1 . 1 72 72 LYS CA C 13 53.729 0.095 . . . . . . . 72 K CA . 50963 1 316 . 1 . 1 72 72 LYS CB C 13 33.046 0.03 . . . . . . . 72 K CB . 50963 1 317 . 1 . 1 72 72 LYS N N 15 119.648 0.016 . . . . . . . 72 K N . 50963 1 318 . 1 . 1 73 73 LYS H H 1 9.025 0.005 . . . . . . . 73 K H . 50963 1 319 . 1 . 1 73 73 LYS C C 13 179.92 0 . . . . . . . 73 K CO . 50963 1 320 . 1 . 1 73 73 LYS CA C 13 60.483 0.069 . . . . . . . 73 K CA . 50963 1 321 . 1 . 1 73 73 LYS CB C 13 31.06 0.021 . . . . . . . 73 K CB . 50963 1 322 . 1 . 1 73 73 LYS N N 15 124.312 0.017 . . . . . . . 73 K N . 50963 1 323 . 1 . 1 74 74 GLU H H 1 9.387 0.005 . . . . . . . 74 E H . 50963 1 324 . 1 . 1 74 74 GLU C C 13 176.855 0 . . . . . . . 74 E CO . 50963 1 325 . 1 . 1 74 74 GLU CA C 13 58.424 0.067 . . . . . . . 74 E CA . 50963 1 326 . 1 . 1 74 74 GLU CB C 13 27.479 0.027 . . . . . . . 74 E CB . 50963 1 327 . 1 . 1 74 74 GLU N N 15 116.905 0.03 . . . . . . . 74 E N . 50963 1 328 . 1 . 1 75 75 GLU H H 1 7.596 0.004 . . . . . . . 75 E H . 50963 1 329 . 1 . 1 75 75 GLU C C 13 175.124 0 . . . . . . . 75 E CO . 50963 1 330 . 1 . 1 75 75 GLU CA C 13 55.484 0.037 . . . . . . . 75 E CA . 50963 1 331 . 1 . 1 75 75 GLU CB C 13 29.856 0.084 . . . . . . . 75 E CB . 50963 1 332 . 1 . 1 75 75 GLU N N 15 118.483 0.014 . . . . . . . 75 E N . 50963 1 333 . 1 . 1 76 76 CYS H H 1 6.991 0.004 . . . . . . . 76 C H . 50963 1 334 . 1 . 1 76 76 CYS CA C 13 58.068 0.024 . . . . . . . 76 C CA . 50963 1 335 . 1 . 1 76 76 CYS CB C 13 26.697 0 . . . . . . . 76 C CB . 50963 1 336 . 1 . 1 76 76 CYS N N 15 118.19 0.026 . . . . . . . 76 C N . 50963 1 337 . 1 . 1 77 77 PRO C C 13 174.123 0 . . . . . . . 77 P CO . 50963 1 338 . 1 . 1 77 77 PRO CA C 13 61.176 0.08 . . . . . . . 77 P CA . 50963 1 339 . 1 . 1 77 77 PRO CB C 13 35.21 0.037 . . . . . . . 77 P CB . 50963 1 340 . 1 . 1 78 78 ALA H H 1 8.257 0.004 . . . . . . . 78 A H . 50963 1 341 . 1 . 1 78 78 ALA C C 13 174.866 0 . . . . . . . 78 A CO . 50963 1 342 . 1 . 1 78 78 ALA CA C 13 51.223 0.053 . . . . . . . 78 A CA . 50963 1 343 . 1 . 1 78 78 ALA CB C 13 22.712 0.01 . . . . . . . 78 A CB . 50963 1 344 . 1 . 1 78 78 ALA N N 15 123.159 0.027 . . . . . . . 78 A N . 50963 1 345 . 1 . 1 79 79 VAL H H 1 8.601 0.004 . . . . . . . 79 V H . 50963 1 346 . 1 . 1 79 79 VAL C C 13 176.616 0 . . . . . . . 79 V CO . 50963 1 347 . 1 . 1 79 79 VAL CA C 13 59.182 0.024 . . . . . . . 79 V CA . 50963 1 348 . 1 . 1 79 79 VAL CB C 13 34.458 0.052 . . . . . . . 79 V CB . 50963 1 349 . 1 . 1 79 79 VAL N N 15 118.587 0.014 . . . . . . . 79 V N . 50963 1 350 . 1 . 1 80 80 ARG H H 1 8.77 0.005 . . . . . . . 80 R H . 50963 1 351 . 1 . 1 80 80 ARG C C 13 172.747 0 . . . . . . . 80 R CO . 50963 1 352 . 1 . 1 80 80 ARG CA C 13 52.758 0.045 . . . . . . . 80 R CA . 50963 1 353 . 1 . 1 80 80 ARG CB C 13 35.084 0.055 . . . . . . . 80 R CB . 50963 1 354 . 1 . 1 80 80 ARG N N 15 123.145 0.036 . . . . . . . 80 R N . 50963 1 355 . 1 . 1 81 81 LEU H H 1 8.757 0.004 . . . . . . . 81 L H . 50963 1 356 . 1 . 1 81 81 LEU C C 13 174.713 0 . . . . . . . 81 L CO . 50963 1 357 . 1 . 1 81 81 LEU CA C 13 53.895 0.012 . . . . . . . 81 L CA . 50963 1 358 . 1 . 1 81 81 LEU CB C 13 46.138 0.01 . . . . . . . 81 L CB . 50963 1 359 . 1 . 1 81 81 LEU N N 15 125.064 0.018 . . . . . . . 81 L N . 50963 1 360 . 1 . 1 82 82 ILE H H 1 9.551 0.005 . . . . . . . 82 I H . 50963 1 361 . 1 . 1 82 82 ILE C C 13 173.415 0 . . . . . . . 82 I CO . 50963 1 362 . 1 . 1 82 82 ILE CA C 13 58.192 0.024 . . . . . . . 82 I CA . 50963 1 363 . 1 . 1 82 82 ILE CB C 13 42.104 0.053 . . . . . . . 82 I CB . 50963 1 364 . 1 . 1 82 82 ILE N N 15 122.525 0.03 . . . . . . . 82 I N . 50963 1 365 . 1 . 1 83 83 THR H H 1 8.738 0.005 . . . . . . . 83 T H . 50963 1 366 . 1 . 1 83 83 THR C C 13 174.525 0 . . . . . . . 83 T CO . 50963 1 367 . 1 . 1 83 83 THR CA C 13 58.556 0.06 . . . . . . . 83 T CA . 50963 1 368 . 1 . 1 83 83 THR CB C 13 70.157 0.022 . . . . . . . 83 T CB . 50963 1 369 . 1 . 1 83 83 THR N N 15 115.089 0.05 . . . . . . . 83 T N . 50963 1 370 . 1 . 1 84 84 LEU H H 1 8.518 0.002 . . . . . . . 84 L H . 50963 1 371 . 1 . 1 84 84 LEU C C 13 175.751 0 . . . . . . . 84 L CO . 50963 1 372 . 1 . 1 84 84 LEU CA C 13 54.295 0.08 . . . . . . . 84 L CA . 50963 1 373 . 1 . 1 84 84 LEU CB C 13 40.959 0.016 . . . . . . . 84 L CB . 50963 1 374 . 1 . 1 84 84 LEU N N 15 125.659 0.015 . . . . . . . 84 L N . 50963 1 375 . 1 . 1 85 85 GLU H H 1 7.429 0.004 . . . . . . . 85 E H . 50963 1 376 . 1 . 1 85 85 GLU C C 13 176.225 0 . . . . . . . 85 E CO . 50963 1 377 . 1 . 1 85 85 GLU CA C 13 55.842 0.038 . . . . . . . 85 E CA . 50963 1 378 . 1 . 1 85 85 GLU CB C 13 28.903 0.082 . . . . . . . 85 E CB . 50963 1 379 . 1 . 1 85 85 GLU N N 15 122.938 0.02 . . . . . . . 85 E N . 50963 1 380 . 1 . 1 86 86 GLU H H 1 8.391 0.004 . . . . . . . 86 E H . 50963 1 381 . 1 . 1 86 86 GLU C C 13 176.753 0 . . . . . . . 86 E CO . 50963 1 382 . 1 . 1 86 86 GLU CA C 13 58.9 0.081 . . . . . . . 86 E CA . 50963 1 383 . 1 . 1 86 86 GLU CB C 13 28.229 0.036 . . . . . . . 86 E CB . 50963 1 384 . 1 . 1 86 86 GLU N N 15 122.548 0.031 . . . . . . . 86 E N . 50963 1 385 . 1 . 1 87 87 GLU H H 1 7.889 0.004 . . . . . . . 87 E H . 50963 1 386 . 1 . 1 87 87 GLU C C 13 174.61 0 . . . . . . . 87 E CO . 50963 1 387 . 1 . 1 87 87 GLU CA C 13 54.523 0.061 . . . . . . . 87 E CA . 50963 1 388 . 1 . 1 87 87 GLU CB C 13 30.354 0.019 . . . . . . . 87 E CB . 50963 1 389 . 1 . 1 87 87 GLU N N 15 116.364 0.019 . . . . . . . 87 E N . 50963 1 390 . 1 . 1 88 88 MET H H 1 8.675 0.003 . . . . . . . 88 M H . 50963 1 391 . 1 . 1 88 88 MET C C 13 175.932 0 . . . . . . . 88 M CO . 50963 1 392 . 1 . 1 88 88 MET CA C 13 55.671 0.095 . . . . . . . 88 M CA . 50963 1 393 . 1 . 1 88 88 MET CB C 13 32.334 0.098 . . . . . . . 88 M CB . 50963 1 394 . 1 . 1 88 88 MET N N 15 123.061 0.024 . . . . . . . 88 M N . 50963 1 395 . 1 . 1 89 89 THR H H 1 8.198 0.004 . . . . . . . 89 T H . 50963 1 396 . 1 . 1 89 89 THR C C 13 171.971 0 . . . . . . . 89 T CO . 50963 1 397 . 1 . 1 89 89 THR CA C 13 62.724 0.041 . . . . . . . 89 T CA . 50963 1 398 . 1 . 1 89 89 THR CB C 13 69.559 0.018 . . . . . . . 89 T CB . 50963 1 399 . 1 . 1 89 89 THR N N 15 121.911 0.016 . . . . . . . 89 T N . 50963 1 400 . 1 . 1 90 90 LYS H H 1 8.592 0.005 . . . . . . . 90 K H . 50963 1 401 . 1 . 1 90 90 LYS C C 13 174.767 0 . . . . . . . 90 K CO . 50963 1 402 . 1 . 1 90 90 LYS CA C 13 54.747 0.096 . . . . . . . 90 K CA . 50963 1 403 . 1 . 1 90 90 LYS CB C 13 34.644 0.046 . . . . . . . 90 K CB . 50963 1 404 . 1 . 1 90 90 LYS N N 15 124.257 0.024 . . . . . . . 90 K N . 50963 1 405 . 1 . 1 91 91 TYR H H 1 9.433 0.004 . . . . . . . 91 Y H . 50963 1 406 . 1 . 1 91 91 TYR C C 13 174.234 0 . . . . . . . 91 Y CO . 50963 1 407 . 1 . 1 91 91 TYR CA C 13 57.532 0.044 . . . . . . . 91 Y CA . 50963 1 408 . 1 . 1 91 91 TYR CB C 13 41.093 0.046 . . . . . . . 91 Y CB . 50963 1 409 . 1 . 1 91 91 TYR N N 15 117.276 0.032 . . . . . . . 91 Y N . 50963 1 410 . 1 . 1 92 92 LYS H H 1 9.316 0.005 . . . . . . . 92 K H . 50963 1 411 . 1 . 1 92 92 LYS CA C 13 52.311 0.025 . . . . . . . 92 K CA . 50963 1 412 . 1 . 1 92 92 LYS CB C 13 34.896 0 . . . . . . . 92 K CB . 50963 1 413 . 1 . 1 92 92 LYS N N 15 123.209 0.019 . . . . . . . 92 K N . 50963 1 414 . 1 . 1 93 93 PRO C C 13 176.938 0 . . . . . . . 93 P CO . 50963 1 415 . 1 . 1 93 93 PRO CA C 13 61.68 0.073 . . . . . . . 93 P CA . 50963 1 416 . 1 . 1 93 93 PRO CB C 13 30.465 0.063 . . . . . . . 93 P CB . 50963 1 417 . 1 . 1 94 94 GLU H H 1 8.942 0.005 . . . . . . . 94 E H . 50963 1 418 . 1 . 1 94 94 GLU C C 13 176.397 0 . . . . . . . 94 E CO . 50963 1 419 . 1 . 1 94 94 GLU CA C 13 57.397 0.072 . . . . . . . 94 E CA . 50963 1 420 . 1 . 1 94 94 GLU CB C 13 29.348 0.024 . . . . . . . 94 E CB . 50963 1 421 . 1 . 1 94 94 GLU N N 15 120.316 0.018 . . . . . . . 94 E N . 50963 1 422 . 1 . 1 95 95 SER H H 1 7.514 0.005 . . . . . . . 95 S H . 50963 1 423 . 1 . 1 95 95 SER C C 13 177.062 0 . . . . . . . 95 S CO . 50963 1 424 . 1 . 1 95 95 SER CA C 13 56.214 0.062 . . . . . . . 95 S CA . 50963 1 425 . 1 . 1 95 95 SER CB C 13 64.515 0.037 . . . . . . . 95 S CB . 50963 1 426 . 1 . 1 95 95 SER N N 15 112.227 0.013 . . . . . . . 95 S N . 50963 1 427 . 1 . 1 96 96 GLU H H 1 8.701 0.003 . . . . . . . 96 E H . 50963 1 428 . 1 . 1 96 96 GLU C C 13 176.278 0 . . . . . . . 96 E CO . 50963 1 429 . 1 . 1 96 96 GLU CA C 13 55.773 0.036 . . . . . . . 96 E CA . 50963 1 430 . 1 . 1 96 96 GLU CB C 13 28.685 0.08 . . . . . . . 96 E CB . 50963 1 431 . 1 . 1 96 96 GLU N N 15 123.185 0.031 . . . . . . . 96 E N . 50963 1 432 . 1 . 1 97 97 GLU H H 1 7.971 0.005 . . . . . . . 97 E H . 50963 1 433 . 1 . 1 97 97 GLU C C 13 176.421 0 . . . . . . . 97 E CO . 50963 1 434 . 1 . 1 97 97 GLU CA C 13 56.96 0.047 . . . . . . . 97 E CA . 50963 1 435 . 1 . 1 97 97 GLU CB C 13 30.109 0.032 . . . . . . . 97 E CB . 50963 1 436 . 1 . 1 97 97 GLU N N 15 120.974 0.014 . . . . . . . 97 E N . 50963 1 437 . 1 . 1 98 98 LEU H H 1 8.603 0.005 . . . . . . . 98 L H . 50963 1 438 . 1 . 1 98 98 LEU C C 13 176.468 0 . . . . . . . 98 L CO . 50963 1 439 . 1 . 1 98 98 LEU CA C 13 52.864 0.045 . . . . . . . 98 L CA . 50963 1 440 . 1 . 1 98 98 LEU CB C 13 40.103 0.04 . . . . . . . 98 L CB . 50963 1 441 . 1 . 1 98 98 LEU N N 15 125.753 0.045 . . . . . . . 98 L N . 50963 1 442 . 1 . 1 99 99 THR H H 1 6.741 0.005 . . . . . . . 99 T H . 50963 1 443 . 1 . 1 99 99 THR C C 13 175.423 0 . . . . . . . 99 T CO . 50963 1 444 . 1 . 1 99 99 THR CA C 13 59.19 0.066 . . . . . . . 99 T CA . 50963 1 445 . 1 . 1 99 99 THR CB C 13 70.225 0.029 . . . . . . . 99 T CB . 50963 1 446 . 1 . 1 99 99 THR N N 15 108.619 0.022 . . . . . . . 99 T N . 50963 1 447 . 1 . 1 100 100 ALA H H 1 9.246 0.004 . . . . . . . 100 A H . 50963 1 448 . 1 . 1 100 100 ALA C C 13 180.958 0 . . . . . . . 100 A CO . 50963 1 449 . 1 . 1 100 100 ALA CA C 13 55.651 0.047 . . . . . . . 100 A CA . 50963 1 450 . 1 . 1 100 100 ALA CB C 13 17.122 0.021 . . . . . . . 100 A CB . 50963 1 451 . 1 . 1 100 100 ALA N N 15 125.426 0.014 . . . . . . . 100 A N . 50963 1 452 . 1 . 1 101 101 GLU H H 1 9.319 0.005 . . . . . . . 101 E H . 50963 1 453 . 1 . 1 101 101 GLU C C 13 179.112 0 . . . . . . . 101 E CO . 50963 1 454 . 1 . 1 101 101 GLU CA C 13 59.884 0.063 . . . . . . . 101 E CA . 50963 1 455 . 1 . 1 101 101 GLU CB C 13 28.209 0.029 . . . . . . . 101 E CB . 50963 1 456 . 1 . 1 101 101 GLU N N 15 118.756 0.021 . . . . . . . 101 E N . 50963 1 457 . 1 . 1 102 102 ARG H H 1 7.653 0.005 . . . . . . . 102 R H . 50963 1 458 . 1 . 1 102 102 ARG C C 13 180.278 0 . . . . . . . 102 R CO . 50963 1 459 . 1 . 1 102 102 ARG CA C 13 57.596 0.075 . . . . . . . 102 R CA . 50963 1 460 . 1 . 1 102 102 ARG CB C 13 29.037 0.077 . . . . . . . 102 R CB . 50963 1 461 . 1 . 1 102 102 ARG N N 15 120.042 0.027 . . . . . . . 102 R N . 50963 1 462 . 1 . 1 103 103 ILE H H 1 8.452 0.004 . . . . . . . 103 I H . 50963 1 463 . 1 . 1 103 103 ILE C C 13 177.982 0 . . . . . . . 103 I CO . 50963 1 464 . 1 . 1 103 103 ILE CA C 13 65.072 0.061 . . . . . . . 103 I CA . 50963 1 465 . 1 . 1 103 103 ILE CB C 13 37.31 0.025 . . . . . . . 103 I CB . 50963 1 466 . 1 . 1 103 103 ILE N N 15 122.046 0.02 . . . . . . . 103 I N . 50963 1 467 . 1 . 1 104 104 THR H H 1 8.504 0.005 . . . . . . . 104 T H . 50963 1 468 . 1 . 1 104 104 THR C C 13 175.625 0 . . . . . . . 104 T CO . 50963 1 469 . 1 . 1 104 104 THR CA C 13 67.342 0.169 . . . . . . . 104 T CA . 50963 1 470 . 1 . 1 104 104 THR CB C 13 68.208 0.039 . . . . . . . 104 T CB . 50963 1 471 . 1 . 1 104 104 THR N N 15 117.418 0.03 . . . . . . . 104 T N . 50963 1 472 . 1 . 1 105 105 GLU H H 1 8.013 0.005 . . . . . . . 105 E H . 50963 1 473 . 1 . 1 105 105 GLU C C 13 177.901 0 . . . . . . . 105 E CO . 50963 1 474 . 1 . 1 105 105 GLU CA C 13 59.474 0.071 . . . . . . . 105 E CA . 50963 1 475 . 1 . 1 105 105 GLU CB C 13 29.334 0.019 . . . . . . . 105 E CB . 50963 1 476 . 1 . 1 105 105 GLU N N 15 121.966 0.031 . . . . . . . 105 E N . 50963 1 477 . 1 . 1 106 106 PHE H H 1 7.838 0.006 . . . . . . . 106 F H . 50963 1 478 . 1 . 1 106 106 PHE C C 13 176.489 0 . . . . . . . 106 F CO . 50963 1 479 . 1 . 1 106 106 PHE CA C 13 59.156 0.063 . . . . . . . 106 F CA . 50963 1 480 . 1 . 1 106 106 PHE CB C 13 38.106 0.027 . . . . . . . 106 F CB . 50963 1 481 . 1 . 1 106 106 PHE N N 15 120.033 0.032 . . . . . . . 106 F N . 50963 1 482 . 1 . 1 107 107 CYS H H 1 7.647 0.007 . . . . . . . 107 C H . 50963 1 483 . 1 . 1 107 107 CYS C C 13 177.1 0 . . . . . . . 107 C CO . 50963 1 484 . 1 . 1 107 107 CYS CA C 13 64.032 0.043 . . . . . . . 107 C CA . 50963 1 485 . 1 . 1 107 107 CYS CB C 13 26.825 0.022 . . . . . . . 107 C CB . 50963 1 486 . 1 . 1 107 107 CYS N N 15 116.248 0.037 . . . . . . . 107 C N . 50963 1 487 . 1 . 1 108 108 HIS H H 1 8.56 0.005 . . . . . . . 108 H H . 50963 1 488 . 1 . 1 108 108 HIS C C 13 178.197 0 . . . . . . . 108 H CO . 50963 1 489 . 1 . 1 108 108 HIS CA C 13 59.968 0.046 . . . . . . . 108 H CA . 50963 1 490 . 1 . 1 108 108 HIS CB C 13 29.724 0.039 . . . . . . . 108 H CB . 50963 1 491 . 1 . 1 108 108 HIS N N 15 118.442 0.056 . . . . . . . 108 H N . 50963 1 492 . 1 . 1 109 109 ARG H H 1 8.629 0.006 . . . . . . . 109 R H . 50963 1 493 . 1 . 1 109 109 ARG C C 13 179.022 0 . . . . . . . 109 R CO . 50963 1 494 . 1 . 1 109 109 ARG CA C 13 59.481 0.082 . . . . . . . 109 R CA . 50963 1 495 . 1 . 1 109 109 ARG CB C 13 29.294 0.048 . . . . . . . 109 R CB . 50963 1 496 . 1 . 1 109 109 ARG N N 15 119.07 0.045 . . . . . . . 109 R N . 50963 1 497 . 1 . 1 110 110 PHE H H 1 8.284 0.005 . . . . . . . 110 F H . 50963 1 498 . 1 . 1 110 110 PHE C C 13 179.389 0 . . . . . . . 110 F CO . 50963 1 499 . 1 . 1 110 110 PHE CA C 13 60.312 0.052 . . . . . . . 110 F CA . 50963 1 500 . 1 . 1 110 110 PHE CB C 13 37.044 0.034 . . . . . . . 110 F CB . 50963 1 501 . 1 . 1 110 110 PHE N N 15 120.838 0.04 . . . . . . . 110 F N . 50963 1 502 . 1 . 1 111 111 LEU H H 1 8.161 0.005 . . . . . . . 111 L H . 50963 1 503 . 1 . 1 111 111 LEU C C 13 179.065 0 . . . . . . . 111 L CO . 50963 1 504 . 1 . 1 111 111 LEU CA C 13 57.059 0.064 . . . . . . . 111 L CA . 50963 1 505 . 1 . 1 111 111 LEU CB C 13 40.302 0.031 . . . . . . . 111 L CB . 50963 1 506 . 1 . 1 111 111 LEU N N 15 123.541 0.032 . . . . . . . 111 L N . 50963 1 507 . 1 . 1 112 112 GLU H H 1 7.658 0.005 . . . . . . . 112 E H . 50963 1 508 . 1 . 1 112 112 GLU C C 13 176.935 0 . . . . . . . 112 E CO . 50963 1 509 . 1 . 1 112 112 GLU CA C 13 55.845 0.046 . . . . . . . 112 E CA . 50963 1 510 . 1 . 1 112 112 GLU CB C 13 29.732 0.025 . . . . . . . 112 E CB . 50963 1 511 . 1 . 1 112 112 GLU N N 15 116.615 0.037 . . . . . . . 112 E N . 50963 1 512 . 1 . 1 113 113 GLY H H 1 7.656 0.004 . . . . . . . 113 G H . 50963 1 513 . 1 . 1 113 113 GLY C C 13 176.634 0 . . . . . . . 113 G CO . 50963 1 514 . 1 . 1 113 113 GLY CA C 13 45.915 0.065 . . . . . . . 113 G CA . 50963 1 515 . 1 . 1 113 113 GLY N N 15 108.873 0.029 . . . . . . . 113 G N . 50963 1 516 . 1 . 1 114 114 LYS H H 1 7.887 0.005 . . . . . . . 114 K H . 50963 1 517 . 1 . 1 114 114 LYS C C 13 175.873 0 . . . . . . . 114 K CO . 50963 1 518 . 1 . 1 114 114 LYS CA C 13 55.794 0.076 . . . . . . . 114 K CA . 50963 1 519 . 1 . 1 114 114 LYS CB C 13 32.618 0.048 . . . . . . . 114 K CB . 50963 1 520 . 1 . 1 114 114 LYS N N 15 116.676 0.064 . . . . . . . 114 K N . 50963 1 521 . 1 . 1 115 115 ILE H H 1 7.856 0.004 . . . . . . . 115 I H . 50963 1 522 . 1 . 1 115 115 ILE C C 13 175.507 0 . . . . . . . 115 I CO . 50963 1 523 . 1 . 1 115 115 ILE CA C 13 58.879 0.068 . . . . . . . 115 I CA . 50963 1 524 . 1 . 1 115 115 ILE CB C 13 38.149 0.043 . . . . . . . 115 I CB . 50963 1 525 . 1 . 1 115 115 ILE N N 15 118.894 0.027 . . . . . . . 115 I N . 50963 1 526 . 1 . 1 116 116 LYS H H 1 8.683 0.004 . . . . . . . 116 K H . 50963 1 527 . 1 . 1 116 116 LYS CA C 13 53.955 0.022 . . . . . . . 116 K CA . 50963 1 528 . 1 . 1 116 116 LYS CB C 13 31.063 0 . . . . . . . 116 K CB . 50963 1 529 . 1 . 1 116 116 LYS N N 15 127.941 0.008 . . . . . . . 116 K N . 50963 1 530 . 1 . 1 117 117 PRO C C 13 175.757 0 . . . . . . . 117 P CO . 50963 1 531 . 1 . 1 117 117 PRO CA C 13 62.715 0.052 . . . . . . . 117 P CA . 50963 1 532 . 1 . 1 117 117 PRO CB C 13 31.463 0.029 . . . . . . . 117 P CB . 50963 1 533 . 1 . 1 118 118 HIS H H 1 8.894 0.004 . . . . . . . 118 H H . 50963 1 534 . 1 . 1 118 118 HIS C C 13 174.148 0 . . . . . . . 118 H CO . 50963 1 535 . 1 . 1 118 118 HIS CA C 13 55.466 0.052 . . . . . . . 118 H CA . 50963 1 536 . 1 . 1 118 118 HIS CB C 13 30.663 0.047 . . . . . . . 118 H CB . 50963 1 537 . 1 . 1 118 118 HIS N N 15 123.147 0.037 . . . . . . . 118 H N . 50963 1 538 . 1 . 1 119 119 LEU H H 1 7.914 0.006 . . . . . . . 119 L H . 50963 1 539 . 1 . 1 119 119 LEU C C 13 174.701 0 . . . . . . . 119 L CO . 50963 1 540 . 1 . 1 119 119 LEU CA C 13 52.806 0.024 . . . . . . . 119 L CA . 50963 1 541 . 1 . 1 119 119 LEU CB C 13 40.936 0.006 . . . . . . . 119 L CB . 50963 1 542 . 1 . 1 119 119 LEU N N 15 129.982 0.016 . . . . . . . 119 L N . 50963 1 543 . 1 . 1 120 120 MET H H 1 8.687 0.004 . . . . . . . 120 M H . 50963 1 544 . 1 . 1 120 120 MET C C 13 175.29 0 . . . . . . . 120 M CO . 50963 1 545 . 1 . 1 120 120 MET CA C 13 55.836 0.068 . . . . . . . 120 M CA . 50963 1 546 . 1 . 1 120 120 MET CB C 13 32.678 0.015 . . . . . . . 120 M CB . 50963 1 547 . 1 . 1 120 120 MET N N 15 123.335 0.033 . . . . . . . 120 M N . 50963 1 548 . 1 . 1 121 121 SER H H 1 8.027 0.004 . . . . . . . 121 S H . 50963 1 549 . 1 . 1 121 121 SER C C 13 175.547 0 . . . . . . . 121 S CO . 50963 1 550 . 1 . 1 121 121 SER CA C 13 57.186 0.081 . . . . . . . 121 S CA . 50963 1 551 . 1 . 1 121 121 SER CB C 13 65.057 0.027 . . . . . . . 121 S CB . 50963 1 552 . 1 . 1 121 121 SER N N 15 113.477 0.017 . . . . . . . 121 S N . 50963 1 553 . 1 . 1 122 122 GLN H H 1 8.399 0.004 . . . . . . . 122 Q H . 50963 1 554 . 1 . 1 122 122 GLN C C 13 176.855 0 . . . . . . . 122 Q CO . 50963 1 555 . 1 . 1 122 122 GLN CA C 13 55.646 0.068 . . . . . . . 122 Q CA . 50963 1 556 . 1 . 1 122 122 GLN CB C 13 30.629 0.037 . . . . . . . 122 Q CB . 50963 1 557 . 1 . 1 122 122 GLN N N 15 127.136 0.017 . . . . . . . 122 Q N . 50963 1 558 . 1 . 1 123 123 GLU H H 1 8.467 0.005 . . . . . . . 123 E H . 50963 1 559 . 1 . 1 123 123 GLU C C 13 176.13 0 . . . . . . . 123 E CO . 50963 1 560 . 1 . 1 123 123 GLU CA C 13 55.357 0.032 . . . . . . . 123 E CA . 50963 1 561 . 1 . 1 123 123 GLU CB C 13 28.801 0.002 . . . . . . . 123 E CB . 50963 1 562 . 1 . 1 123 123 GLU N N 15 120.559 0.033 . . . . . . . 123 E N . 50963 1 563 . 1 . 1 124 124 LEU H H 1 8.593 0.004 . . . . . . . 124 L H . 50963 1 564 . 1 . 1 124 124 LEU CA C 13 52.576 0.003 . . . . . . . 124 L CA . 50963 1 565 . 1 . 1 124 124 LEU CB C 13 41.68 0 . . . . . . . 124 L CB . 50963 1 566 . 1 . 1 124 124 LEU N N 15 126.836 0.019 . . . . . . . 124 L N . 50963 1 567 . 1 . 1 125 125 PRO C C 13 175.345 0 . . . . . . . 125 P CO . 50963 1 568 . 1 . 1 125 125 PRO CA C 13 62.425 0.062 . . . . . . . 125 P CA . 50963 1 569 . 1 . 1 125 125 PRO CB C 13 31.558 0.024 . . . . . . . 125 P CB . 50963 1 570 . 1 . 1 126 126 GLU H H 1 8.911 0.003 . . . . . . . 126 E H . 50963 1 571 . 1 . 1 126 126 GLU C C 13 176.902 0 . . . . . . . 126 E CO . 50963 1 572 . 1 . 1 126 126 GLU CA C 13 58.457 0.078 . . . . . . . 126 E CA . 50963 1 573 . 1 . 1 126 126 GLU CB C 13 28.631 0.041 . . . . . . . 126 E CB . 50963 1 574 . 1 . 1 126 126 GLU N N 15 122.668 0.025 . . . . . . . 126 E N . 50963 1 575 . 1 . 1 127 127 ASP H H 1 8.398 0.004 . . . . . . . 127 D H . 50963 1 576 . 1 . 1 127 127 ASP C C 13 178.347 0 . . . . . . . 127 D CO . 50963 1 577 . 1 . 1 127 127 ASP CA C 13 52.318 0.078 . . . . . . . 127 D CA . 50963 1 578 . 1 . 1 127 127 ASP CB C 13 38.867 0.059 . . . . . . . 127 D CB . 50963 1 579 . 1 . 1 127 127 ASP N N 15 115.854 0.026 . . . . . . . 127 D N . 50963 1 580 . 1 . 1 128 128 TRP H H 1 7.548 0.005 . . . . . . . 128 W H . 50963 1 581 . 1 . 1 128 128 TRP C C 13 176.702 0 . . . . . . . 128 W CO . 50963 1 582 . 1 . 1 128 128 TRP CA C 13 59.828 0.067 . . . . . . . 128 W CA . 50963 1 583 . 1 . 1 128 128 TRP CB C 13 26.313 0.051 . . . . . . . 128 W CB . 50963 1 584 . 1 . 1 128 128 TRP N N 15 119.918 0.03 . . . . . . . 128 W N . 50963 1 585 . 1 . 1 129 129 ASP H H 1 7.429 0.004 . . . . . . . 129 D H . 50963 1 586 . 1 . 1 129 129 ASP C C 13 177.089 0 . . . . . . . 129 D CO . 50963 1 587 . 1 . 1 129 129 ASP CA C 13 51.616 0.051 . . . . . . . 129 D CA . 50963 1 588 . 1 . 1 129 129 ASP CB C 13 36.77 0.043 . . . . . . . 129 D CB . 50963 1 589 . 1 . 1 129 129 ASP N N 15 119.353 0.028 . . . . . . . 129 D N . 50963 1 590 . 1 . 1 130 130 LYS H H 1 7.336 0.004 . . . . . . . 130 K H . 50963 1 591 . 1 . 1 130 130 LYS C C 13 177.031 0 . . . . . . . 130 K CO . 50963 1 592 . 1 . 1 130 130 LYS CA C 13 56.722 0.063 . . . . . . . 130 K CA . 50963 1 593 . 1 . 1 130 130 LYS CB C 13 32.241 0.018 . . . . . . . 130 K CB . 50963 1 594 . 1 . 1 130 130 LYS N N 15 119.079 0.031 . . . . . . . 130 K N . 50963 1 595 . 1 . 1 131 131 GLN H H 1 7.949 0.005 . . . . . . . 131 Q H . 50963 1 596 . 1 . 1 131 131 GLN CA C 13 52.965 0.045 . . . . . . . 131 Q CA . 50963 1 597 . 1 . 1 131 131 GLN CB C 13 26.593 0 . . . . . . . 131 Q CB . 50963 1 598 . 1 . 1 131 131 GLN N N 15 117.561 0.034 . . . . . . . 131 Q N . 50963 1 599 . 1 . 1 132 132 PRO C C 13 176.596 0 . . . . . . . 132 P CO . 50963 1 600 . 1 . 1 132 132 PRO CA C 13 65.758 0.058 . . . . . . . 132 P CA . 50963 1 601 . 1 . 1 132 132 PRO CB C 13 30.512 0 . . . . . . . 132 P CB . 50963 1 602 . 1 . 1 133 133 VAL H H 1 7.15 0.005 . . . . . . . 133 V H . 50963 1 603 . 1 . 1 133 133 VAL C C 13 176.666 0 . . . . . . . 133 V CO . 50963 1 604 . 1 . 1 133 133 VAL CA C 13 60.861 0.051 . . . . . . . 133 V CA . 50963 1 605 . 1 . 1 133 133 VAL CB C 13 30.325 0.07 . . . . . . . 133 V CB . 50963 1 606 . 1 . 1 133 133 VAL N N 15 112.665 0.03 . . . . . . . 133 V N . 50963 1 607 . 1 . 1 134 134 LYS H H 1 9.254 0.004 . . . . . . . 134 K H . 50963 1 608 . 1 . 1 134 134 LYS C C 13 175.27 0 . . . . . . . 134 K CO . 50963 1 609 . 1 . 1 134 134 LYS CA C 13 54.469 0.021 . . . . . . . 134 K CA . 50963 1 610 . 1 . 1 134 134 LYS CB C 13 30.475 0.062 . . . . . . . 134 K CB . 50963 1 611 . 1 . 1 134 134 LYS N N 15 128.854 0.033 . . . . . . . 134 K N . 50963 1 612 . 1 . 1 135 135 VAL H H 1 8.543 0.004 . . . . . . . 135 V H . 50963 1 613 . 1 . 1 135 135 VAL C C 13 173.623 0 . . . . . . . 135 V CO . 50963 1 614 . 1 . 1 135 135 VAL CA C 13 63.119 0.06 . . . . . . . 135 V CA . 50963 1 615 . 1 . 1 135 135 VAL CB C 13 32.276 0.04 . . . . . . . 135 V CB . 50963 1 616 . 1 . 1 135 135 VAL N N 15 124.302 0.031 . . . . . . . 135 V N . 50963 1 617 . 1 . 1 136 136 LEU H H 1 8.433 0.005 . . . . . . . 136 L H . 50963 1 618 . 1 . 1 136 136 LEU C C 13 175.885 0 . . . . . . . 136 L CO . 50963 1 619 . 1 . 1 136 136 LEU CA C 13 51.482 0.047 . . . . . . . 136 L CA . 50963 1 620 . 1 . 1 136 136 LEU CB C 13 42.415 0.006 . . . . . . . 136 L CB . 50963 1 621 . 1 . 1 136 136 LEU N N 15 121.38 0.029 . . . . . . . 136 L N . 50963 1 622 . 1 . 1 137 137 VAL H H 1 8.439 0.005 . . . . . . . 137 V H . 50963 1 623 . 1 . 1 137 137 VAL C C 13 175.806 0 . . . . . . . 137 V CO . 50963 1 624 . 1 . 1 137 137 VAL CA C 13 57.912 0.043 . . . . . . . 137 V CA . 50963 1 625 . 1 . 1 137 137 VAL CB C 13 33.501 0.03 . . . . . . . 137 V CB . 50963 1 626 . 1 . 1 137 137 VAL N N 15 112.316 0.022 . . . . . . . 137 V N . 50963 1 627 . 1 . 1 138 138 GLY H H 1 8.778 0.004 . . . . . . . 138 G H . 50963 1 628 . 1 . 1 138 138 GLY C C 13 177.264 0 . . . . . . . 138 G CO . 50963 1 629 . 1 . 1 138 138 GLY CA C 13 47.633 0.054 . . . . . . . 138 G CA . 50963 1 630 . 1 . 1 138 138 GLY N N 15 110.095 0.019 . . . . . . . 138 G N . 50963 1 631 . 1 . 1 139 139 LYS H H 1 8.007 0.003 . . . . . . . 139 K H . 50963 1 632 . 1 . 1 139 139 LYS C C 13 177.093 0 . . . . . . . 139 K CO . 50963 1 633 . 1 . 1 139 139 LYS CA C 13 58.333 0.085 . . . . . . . 139 K CA . 50963 1 634 . 1 . 1 139 139 LYS CB C 13 32.186 0.022 . . . . . . . 139 K CB . 50963 1 635 . 1 . 1 139 139 LYS N N 15 115.198 0.034 . . . . . . . 139 K N . 50963 1 636 . 1 . 1 140 140 ASN H H 1 7.372 0.005 . . . . . . . 140 N H . 50963 1 637 . 1 . 1 140 140 ASN C C 13 175.404 0 . . . . . . . 140 N CO . 50963 1 638 . 1 . 1 140 140 ASN CA C 13 51.688 0.032 . . . . . . . 140 N CA . 50963 1 639 . 1 . 1 140 140 ASN CB C 13 38.829 0.002 . . . . . . . 140 N CB . 50963 1 640 . 1 . 1 140 140 ASN N N 15 115.937 0.026 . . . . . . . 140 N N . 50963 1 641 . 1 . 1 141 141 PHE H H 1 7.621 0.004 . . . . . . . 141 F H . 50963 1 642 . 1 . 1 141 141 PHE C C 13 176.194 0 . . . . . . . 141 F CO . 50963 1 643 . 1 . 1 141 141 PHE CA C 13 62.808 0.075 . . . . . . . 141 F CA . 50963 1 644 . 1 . 1 141 141 PHE CB C 13 39.326 0.022 . . . . . . . 141 F CB . 50963 1 645 . 1 . 1 141 141 PHE N N 15 120.994 0.028 . . . . . . . 141 F N . 50963 1 646 . 1 . 1 142 142 GLU H H 1 8.91 0.005 . . . . . . . 142 E H . 50963 1 647 . 1 . 1 142 142 GLU C C 13 178.539 0 . . . . . . . 142 E CO . 50963 1 648 . 1 . 1 142 142 GLU CA C 13 60.217 0.04 . . . . . . . 142 E CA . 50963 1 649 . 1 . 1 142 142 GLU CB C 13 28.285 0.02 . . . . . . . 142 E CB . 50963 1 650 . 1 . 1 142 142 GLU N N 15 117.372 0.026 . . . . . . . 142 E N . 50963 1 651 . 1 . 1 143 143 ASP H H 1 7.658 0.004 . . . . . . . 143 D H . 50963 1 652 . 1 . 1 143 143 ASP C C 13 177.09 0 . . . . . . . 143 D CO . 50963 1 653 . 1 . 1 143 143 ASP CA C 13 56.21 0.054 . . . . . . . 143 D CA . 50963 1 654 . 1 . 1 143 143 ASP CB C 13 40.051 0.041 . . . . . . . 143 D CB . 50963 1 655 . 1 . 1 143 143 ASP N N 15 117.562 0.024 . . . . . . . 143 D N . 50963 1 656 . 1 . 1 144 144 VAL H H 1 6.968 0.003 . . . . . . . 144 V H . 50963 1 657 . 1 . 1 144 144 VAL CA C 13 63.869 0.02 . . . . . . . 144 V CA . 50963 1 658 . 1 . 1 144 144 VAL CB C 13 31.854 0 . . . . . . . 144 V CB . 50963 1 659 . 1 . 1 144 144 VAL N N 15 116.44 0.031 . . . . . . . 144 V N . 50963 1 660 . 1 . 1 151 151 ASN C C 13 175.96 0 . . . . . . . 151 N CO . 50963 1 661 . 1 . 1 151 151 ASN CA C 13 51.783 0 . . . . . . . 151 N CA . 50963 1 662 . 1 . 1 151 151 ASN CB C 13 40.326 0 . . . . . . . 151 N CB . 50963 1 663 . 1 . 1 152 152 VAL H H 1 8.06 0.005 . . . . . . . 152 V H . 50963 1 664 . 1 . 1 152 152 VAL C C 13 173.766 0 . . . . . . . 152 V CO . 50963 1 665 . 1 . 1 152 152 VAL CA C 13 61.006 0.049 . . . . . . . 152 V CA . 50963 1 666 . 1 . 1 152 152 VAL CB C 13 32.092 0.122 . . . . . . . 152 V CB . 50963 1 667 . 1 . 1 152 152 VAL N N 15 124.777 0.018 . . . . . . . 152 V N . 50963 1 668 . 1 . 1 153 153 PHE H H 1 9.691 0.005 . . . . . . . 153 F H . 50963 1 669 . 1 . 1 153 153 PHE C C 13 173.452 0 . . . . . . . 153 F CO . 50963 1 670 . 1 . 1 153 153 PHE CA C 13 51.919 0.036 . . . . . . . 153 F CA . 50963 1 671 . 1 . 1 153 153 PHE CB C 13 40.171 0.004 . . . . . . . 153 F CB . 50963 1 672 . 1 . 1 153 153 PHE N N 15 133.636 0.04 . . . . . . . 153 F N . 50963 1 673 . 1 . 1 154 154 VAL H H 1 9.549 0.004 . . . . . . . 154 V H . 50963 1 674 . 1 . 1 154 154 VAL C C 13 173.159 0 . . . . . . . 154 V CO . 50963 1 675 . 1 . 1 154 154 VAL CA C 13 61.006 0.065 . . . . . . . 154 V CA . 50963 1 676 . 1 . 1 154 154 VAL CB C 13 34.208 0.011 . . . . . . . 154 V CB . 50963 1 677 . 1 . 1 154 154 VAL N N 15 126.007 0.026 . . . . . . . 154 V N . 50963 1 678 . 1 . 1 155 155 GLU H H 1 7.74 0.005 . . . . . . . 155 E H . 50963 1 679 . 1 . 1 155 155 GLU C C 13 173.887 0 . . . . . . . 155 E CO . 50963 1 680 . 1 . 1 155 155 GLU CA C 13 53.421 0.055 . . . . . . . 155 E CA . 50963 1 681 . 1 . 1 155 155 GLU CB C 13 24.963 0.051 . . . . . . . 155 E CB . 50963 1 682 . 1 . 1 155 155 GLU N N 15 125.591 0.029 . . . . . . . 155 E N . 50963 1 683 . 1 . 1 156 156 PHE H H 1 9.444 0.004 . . . . . . . 156 F H . 50963 1 684 . 1 . 1 156 156 PHE C C 13 175.98 0 . . . . . . . 156 F CO . 50963 1 685 . 1 . 1 156 156 PHE CA C 13 56.985 0.059 . . . . . . . 156 F CA . 50963 1 686 . 1 . 1 156 156 PHE CB C 13 37.05 0.035 . . . . . . . 156 F CB . 50963 1 687 . 1 . 1 156 156 PHE N N 15 130.802 0.02 . . . . . . . 156 F N . 50963 1 688 . 1 . 1 157 157 TYR H H 1 8.544 0.004 . . . . . . . 157 Y H . 50963 1 689 . 1 . 1 157 157 TYR C C 13 170.783 0 . . . . . . . 157 Y CO . 50963 1 690 . 1 . 1 157 157 TYR CA C 13 54.673 0.045 . . . . . . . 157 Y CA . 50963 1 691 . 1 . 1 157 157 TYR CB C 13 42.232 0.046 . . . . . . . 157 Y CB . 50963 1 692 . 1 . 1 157 157 TYR N N 15 120.413 0.019 . . . . . . . 157 Y N . 50963 1 693 . 1 . 1 158 158 ALA H H 1 7.077 0.005 . . . . . . . 158 A H . 50963 1 694 . 1 . 1 158 158 ALA CA C 13 47.222 0.006 . . . . . . . 158 A CA . 50963 1 695 . 1 . 1 158 158 ALA CB C 13 18.538 0 . . . . . . . 158 A CB . 50963 1 696 . 1 . 1 158 158 ALA N N 15 120.233 0.02 . . . . . . . 158 A N . 50963 1 697 . 1 . 1 159 159 PRO C C 13 175.81 0 . . . . . . . 159 P CO . 50963 1 698 . 1 . 1 159 159 PRO CA C 13 64.206 0.069 . . . . . . . 159 P CA . 50963 1 699 . 1 . 1 159 159 PRO CB C 13 30.801 0 . . . . . . . 159 P CB . 50963 1 700 . 1 . 1 160 160 TRP H H 1 5.872 0.004 . . . . . . . 160 W H . 50963 1 701 . 1 . 1 160 160 TRP C C 13 176.037 0 . . . . . . . 160 W CO . 50963 1 702 . 1 . 1 160 160 TRP CA C 13 53.392 0.057 . . . . . . . 160 W CA . 50963 1 703 . 1 . 1 160 160 TRP CB C 13 28.648 0.007 . . . . . . . 160 W CB . 50963 1 704 . 1 . 1 160 160 TRP N N 15 110.263 0.03 . . . . . . . 160 W N . 50963 1 705 . 1 . 1 161 161 CYS H H 1 6.545 0.005 . . . . . . . 161 C H . 50963 1 706 . 1 . 1 161 161 CYS CA C 13 59.766 0 . . . . . . . 161 C CA . 50963 1 707 . 1 . 1 161 161 CYS CB C 13 29.243 0 . . . . . . . 161 C CB . 50963 1 708 . 1 . 1 161 161 CYS N N 15 126.341 0.026 . . . . . . . 161 C N . 50963 1 709 . 1 . 1 162 162 GLY C C 13 177.132 0 . . . . . . . 162 G CO . 50963 1 710 . 1 . 1 162 162 GLY CA C 13 47.063 0.073 . . . . . . . 162 G CA . 50963 1 711 . 1 . 1 163 163 HIS H H 1 9.471 0.006 . . . . . . . 163 H H . 50963 1 712 . 1 . 1 163 163 HIS C C 13 180.333 0 . . . . . . . 163 H CO . 50963 1 713 . 1 . 1 163 163 HIS CA C 13 58.957 0.046 . . . . . . . 163 H CA . 50963 1 714 . 1 . 1 163 163 HIS CB C 13 29.822 0.063 . . . . . . . 163 H CB . 50963 1 715 . 1 . 1 163 163 HIS N N 15 127.76 0.067 . . . . . . . 163 H N . 50963 1 716 . 1 . 1 164 164 CYS H H 1 9.71 0.005 . . . . . . . 164 C H . 50963 1 717 . 1 . 1 164 164 CYS C C 13 178.534 0 . . . . . . . 164 C CO . 50963 1 718 . 1 . 1 164 164 CYS CA C 13 63.898 0.064 . . . . . . . 164 C CA . 50963 1 719 . 1 . 1 164 164 CYS CB C 13 27.967 0.012 . . . . . . . 164 C CB . 50963 1 720 . 1 . 1 164 164 CYS N N 15 128.3 0.028 . . . . . . . 164 C N . 50963 1 721 . 1 . 1 165 165 LYS H H 1 8.531 0.004 . . . . . . . 165 K H . 50963 1 722 . 1 . 1 165 165 LYS C C 13 179.142 0 . . . . . . . 165 K CO . 50963 1 723 . 1 . 1 165 165 LYS CA C 13 59.849 0.082 . . . . . . . 165 K CA . 50963 1 724 . 1 . 1 165 165 LYS CB C 13 31.133 0.011 . . . . . . . 165 K CB . 50963 1 725 . 1 . 1 165 165 LYS N N 15 123.896 0.029 . . . . . . . 165 K N . 50963 1 726 . 1 . 1 166 166 GLN H H 1 7.482 0.004 . . . . . . . 166 Q H . 50963 1 727 . 1 . 1 166 166 GLN C C 13 177.239 0 . . . . . . . 166 Q CO . 50963 1 728 . 1 . 1 166 166 GLN CA C 13 57.978 0.046 . . . . . . . 166 Q CA . 50963 1 729 . 1 . 1 166 166 GLN CB C 13 27.89 0.049 . . . . . . . 166 Q CB . 50963 1 730 . 1 . 1 166 166 GLN N N 15 117.581 0.019 . . . . . . . 166 Q N . 50963 1 731 . 1 . 1 167 167 LEU H H 1 7.388 0.004 . . . . . . . 167 L H . 50963 1 732 . 1 . 1 167 167 LEU C C 13 177.771 0 . . . . . . . 167 L CO . 50963 1 733 . 1 . 1 167 167 LEU CA C 13 55.043 0.026 . . . . . . . 167 L CA . 50963 1 734 . 1 . 1 167 167 LEU CB C 13 41.502 0.039 . . . . . . . 167 L CB . 50963 1 735 . 1 . 1 167 167 LEU N N 15 117.883 0.029 . . . . . . . 167 L N . 50963 1 736 . 1 . 1 168 168 ALA H H 1 7.349 0.005 . . . . . . . 168 A H . 50963 1 737 . 1 . 1 168 168 ALA CA C 13 56.74 0.004 . . . . . . . 168 A CA . 50963 1 738 . 1 . 1 168 168 ALA CB C 13 14.877 0 . . . . . . . 168 A CB . 50963 1 739 . 1 . 1 168 168 ALA N N 15 121.897 0.033 . . . . . . . 168 A N . 50963 1 740 . 1 . 1 169 169 PRO C C 13 180.416 0 . . . . . . . 169 P CO . 50963 1 741 . 1 . 1 169 169 PRO CA C 13 65.364 0.083 . . . . . . . 169 P CA . 50963 1 742 . 1 . 1 169 169 PRO CB C 13 30.181 0.063 . . . . . . . 169 P CB . 50963 1 743 . 1 . 1 170 170 ILE H H 1 7.242 0.003 . . . . . . . 170 I H . 50963 1 744 . 1 . 1 170 170 ILE C C 13 177.508 0 . . . . . . . 170 I CO . 50963 1 745 . 1 . 1 170 170 ILE CA C 13 63.846 0.047 . . . . . . . 170 I CA . 50963 1 746 . 1 . 1 170 170 ILE CB C 13 36.961 0.037 . . . . . . . 170 I CB . 50963 1 747 . 1 . 1 170 170 ILE N N 15 119.66 0.026 . . . . . . . 170 I N . 50963 1 748 . 1 . 1 171 171 TRP H H 1 8.49 0.005 . . . . . . . 171 W H . 50963 1 749 . 1 . 1 171 171 TRP C C 13 178.252 0 . . . . . . . 171 W CO . 50963 1 750 . 1 . 1 171 171 TRP CA C 13 59.794 0.071 . . . . . . . 171 W CA . 50963 1 751 . 1 . 1 171 171 TRP CB C 13 28.813 0.05 . . . . . . . 171 W CB . 50963 1 752 . 1 . 1 171 171 TRP N N 15 124.631 0.05 . . . . . . . 171 W N . 50963 1 753 . 1 . 1 172 172 ASP H H 1 8.273 0.004 . . . . . . . 172 D H . 50963 1 754 . 1 . 1 172 172 ASP C C 13 180.22 0 . . . . . . . 172 D CO . 50963 1 755 . 1 . 1 172 172 ASP CA C 13 57.058 0.028 . . . . . . . 172 D CA . 50963 1 756 . 1 . 1 172 172 ASP CB C 13 39.369 0.036 . . . . . . . 172 D CB . 50963 1 757 . 1 . 1 172 172 ASP N N 15 116.459 0.039 . . . . . . . 172 D N . 50963 1 758 . 1 . 1 173 173 LYS H H 1 7.483 0.004 . . . . . . . 173 K H . 50963 1 759 . 1 . 1 173 173 LYS C C 13 179.902 0 . . . . . . . 173 K CO . 50963 1 760 . 1 . 1 173 173 LYS CA C 13 58.055 0.04 . . . . . . . 173 K CA . 50963 1 761 . 1 . 1 173 173 LYS CB C 13 30.762 0.055 . . . . . . . 173 K CB . 50963 1 762 . 1 . 1 173 173 LYS N N 15 121.88 0.017 . . . . . . . 173 K N . 50963 1 763 . 1 . 1 174 174 LEU H H 1 8.54 0.005 . . . . . . . 174 L H . 50963 1 764 . 1 . 1 174 174 LEU C C 13 178.738 0 . . . . . . . 174 L CO . 50963 1 765 . 1 . 1 174 174 LEU CA C 13 57.848 0.072 . . . . . . . 174 L CA . 50963 1 766 . 1 . 1 174 174 LEU CB C 13 39.887 0.038 . . . . . . . 174 L CB . 50963 1 767 . 1 . 1 174 174 LEU N N 15 127.081 0.02 . . . . . . . 174 L N . 50963 1 768 . 1 . 1 175 175 GLY H H 1 8.184 0.004 . . . . . . . 175 G H . 50963 1 769 . 1 . 1 175 175 GLY C C 13 175.685 0 . . . . . . . 175 G CO . 50963 1 770 . 1 . 1 175 175 GLY CA C 13 46.884 0.049 . . . . . . . 175 G CA . 50963 1 771 . 1 . 1 175 175 GLY N N 15 106.022 0.012 . . . . . . . 175 G N . 50963 1 772 . 1 . 1 176 176 GLU H H 1 8.073 0.005 . . . . . . . 176 E H . 50963 1 773 . 1 . 1 176 176 GLU C C 13 179.125 0 . . . . . . . 176 E CO . 50963 1 774 . 1 . 1 176 176 GLU CA C 13 59.483 0.053 . . . . . . . 176 E CA . 50963 1 775 . 1 . 1 176 176 GLU CB C 13 28.628 0.039 . . . . . . . 176 E CB . 50963 1 776 . 1 . 1 176 176 GLU N N 15 121.504 0.034 . . . . . . . 176 E N . 50963 1 777 . 1 . 1 177 177 THR H H 1 7.939 0.004 . . . . . . . 177 T H . 50963 1 778 . 1 . 1 177 177 THR C C 13 175.344 0 . . . . . . . 177 T CO . 50963 1 779 . 1 . 1 177 177 THR CA C 13 66.328 0.078 . . . . . . . 177 T CA . 50963 1 780 . 1 . 1 177 177 THR CB C 13 68.554 0.036 . . . . . . . 177 T CB . 50963 1 781 . 1 . 1 177 177 THR N N 15 116.197 0.04 . . . . . . . 177 T N . 50963 1 782 . 1 . 1 178 178 TYR H H 1 7.182 0.004 . . . . . . . 178 Y H . 50963 1 783 . 1 . 1 178 178 TYR C C 13 176.714 0 . . . . . . . 178 Y CO . 50963 1 784 . 1 . 1 178 178 TYR CA C 13 59.229 0.053 . . . . . . . 178 Y CA . 50963 1 785 . 1 . 1 178 178 TYR CB C 13 37.369 0 . . . . . . . 178 Y CB . 50963 1 786 . 1 . 1 178 178 TYR N N 15 117.615 0.023 . . . . . . . 178 Y N . 50963 1 787 . 1 . 1 179 179 LYS H H 1 7.223 0.006 . . . . . . . 179 K H . 50963 1 788 . 1 . 1 179 179 LYS CA C 13 59.34 0.07 . . . . . . . 179 K CA . 50963 1 789 . 1 . 1 179 179 LYS CB C 13 31.106 0 . . . . . . . 179 K CB . 50963 1 790 . 1 . 1 179 179 LYS N N 15 123.365 0.021 . . . . . . . 179 K N . 50963 1 791 . 1 . 1 180 180 ASP C C 13 175.486 0 . . . . . . . 180 D CO . 50963 1 792 . 1 . 1 181 181 HIS H H 1 7.839 0.007 . . . . . . . 181 H H . 50963 1 793 . 1 . 1 181 181 HIS C C 13 176.73 0 . . . . . . . 181 H CO . 50963 1 794 . 1 . 1 181 181 HIS CA C 13 59.141 0.087 . . . . . . . 181 H CA . 50963 1 795 . 1 . 1 181 181 HIS CB C 13 31.767 0.043 . . . . . . . 181 H CB . 50963 1 796 . 1 . 1 181 181 HIS N N 15 122.738 0.003 . . . . . . . 181 H N . 50963 1 797 . 1 . 1 182 182 GLU H H 1 8.478 0.004 . . . . . . . 182 E H . 50963 1 798 . 1 . 1 182 182 GLU C C 13 177.537 0 . . . . . . . 182 E CO . 50963 1 799 . 1 . 1 182 182 GLU CA C 13 58.801 0.074 . . . . . . . 182 E CA . 50963 1 800 . 1 . 1 182 182 GLU CB C 13 29.368 0.003 . . . . . . . 182 E CB . 50963 1 801 . 1 . 1 182 182 GLU N N 15 126.706 0.011 . . . . . . . 182 E N . 50963 1 802 . 1 . 1 183 183 ASN H H 1 10.499 0.005 . . . . . . . 183 N H . 50963 1 803 . 1 . 1 183 183 ASN CA C 13 54.605 0.022 . . . . . . . 183 N CA . 50963 1 804 . 1 . 1 183 183 ASN CB C 13 39.681 0 . . . . . . . 183 N CB . 50963 1 805 . 1 . 1 183 183 ASN N N 15 116.075 0.055 . . . . . . . 183 N N . 50963 1 806 . 1 . 1 184 184 ILE C C 13 175.611 0 . . . . . . . 184 I CO . 50963 1 807 . 1 . 1 184 184 ILE CA C 13 61.281 0.027 . . . . . . . 184 I CA . 50963 1 808 . 1 . 1 184 184 ILE CB C 13 38.049 0.028 . . . . . . . 184 I CB . 50963 1 809 . 1 . 1 185 185 VAL H H 1 8.711 0.004 . . . . . . . 185 V H . 50963 1 810 . 1 . 1 185 185 VAL C C 13 172.63 0 . . . . . . . 185 V CO . 50963 1 811 . 1 . 1 185 185 VAL CA C 13 60.827 0.068 . . . . . . . 185 V CA . 50963 1 812 . 1 . 1 185 185 VAL CB C 13 34.561 0.081 . . . . . . . 185 V CB . 50963 1 813 . 1 . 1 185 185 VAL N N 15 129.825 0.022 . . . . . . . 185 V N . 50963 1 814 . 1 . 1 186 186 ILE H H 1 9.32 0.005 . . . . . . . 186 I H . 50963 1 815 . 1 . 1 186 186 ILE C C 13 174.892 0 . . . . . . . 186 I CO . 50963 1 816 . 1 . 1 186 186 ILE CA C 13 57.501 0.074 . . . . . . . 186 I CA . 50963 1 817 . 1 . 1 186 186 ILE CB C 13 34.422 0.017 . . . . . . . 186 I CB . 50963 1 818 . 1 . 1 186 186 ILE N N 15 129.421 0.021 . . . . . . . 186 I N . 50963 1 819 . 1 . 1 187 187 ALA H H 1 9.193 0.005 . . . . . . . 187 A H . 50963 1 820 . 1 . 1 187 187 ALA C C 13 176.6 0 . . . . . . . 187 A CO . 50963 1 821 . 1 . 1 187 187 ALA CA C 13 49.991 0.058 . . . . . . . 187 A CA . 50963 1 822 . 1 . 1 187 187 ALA CB C 13 23.149 0.027 . . . . . . . 187 A CB . 50963 1 823 . 1 . 1 187 187 ALA N N 15 128.23 0.029 . . . . . . . 187 A N . 50963 1 824 . 1 . 1 188 188 LYS H H 1 9.053 0.004 . . . . . . . 188 K H . 50963 1 825 . 1 . 1 188 188 LYS C C 13 172.807 0 . . . . . . . 188 K CO . 50963 1 826 . 1 . 1 188 188 LYS CA C 13 54.296 0.079 . . . . . . . 188 K CA . 50963 1 827 . 1 . 1 188 188 LYS CB C 13 35.812 0.031 . . . . . . . 188 K CB . 50963 1 828 . 1 . 1 188 188 LYS N N 15 119.571 0.022 . . . . . . . 188 K N . 50963 1 829 . 1 . 1 189 189 MET H H 1 8.619 0.005 . . . . . . . 189 M H . 50963 1 830 . 1 . 1 189 189 MET C C 13 172.975 0 . . . . . . . 189 M CO . 50963 1 831 . 1 . 1 189 189 MET CA C 13 55.046 0.047 . . . . . . . 189 M CA . 50963 1 832 . 1 . 1 189 189 MET CB C 13 38.086 0.038 . . . . . . . 189 M CB . 50963 1 833 . 1 . 1 189 189 MET N N 15 118.615 0.022 . . . . . . . 189 M N . 50963 1 834 . 1 . 1 190 190 ASP H H 1 8.548 0.005 . . . . . . . 190 D H . 50963 1 835 . 1 . 1 190 190 ASP C C 13 177.822 0 . . . . . . . 190 D CO . 50963 1 836 . 1 . 1 190 190 ASP CA C 13 51.903 0.04 . . . . . . . 190 D CA . 50963 1 837 . 1 . 1 190 190 ASP CB C 13 38.164 0.058 . . . . . . . 190 D CB . 50963 1 838 . 1 . 1 190 190 ASP N N 15 125.763 0.022 . . . . . . . 190 D N . 50963 1 839 . 1 . 1 191 191 SER H H 1 8.739 0.004 . . . . . . . 191 S H . 50963 1 840 . 1 . 1 191 191 SER C C 13 174.087 0 . . . . . . . 191 S CO . 50963 1 841 . 1 . 1 191 191 SER CA C 13 61.279 0.085 . . . . . . . 191 S CA . 50963 1 842 . 1 . 1 191 191 SER CB C 13 64.457 0.04 . . . . . . . 191 S CB . 50963 1 843 . 1 . 1 191 191 SER N N 15 128.497 0.013 . . . . . . . 191 S N . 50963 1 844 . 1 . 1 192 192 THR H H 1 8.728 0.006 . . . . . . . 192 T H . 50963 1 845 . 1 . 1 192 192 THR C C 13 174.966 0 . . . . . . . 192 T CO . 50963 1 846 . 1 . 1 192 192 THR CA C 13 62.187 0.077 . . . . . . . 192 T CA . 50963 1 847 . 1 . 1 192 192 THR CB C 13 68.584 0.044 . . . . . . . 192 T CB . 50963 1 848 . 1 . 1 192 192 THR N N 15 111.265 0.022 . . . . . . . 192 T N . 50963 1 849 . 1 . 1 193 193 ALA H H 1 6.537 0.004 . . . . . . . 193 A H . 50963 1 850 . 1 . 1 193 193 ALA C C 13 180.981 0 . . . . . . . 193 A CO . 50963 1 851 . 1 . 1 193 193 ALA CA C 13 50.226 0.062 . . . . . . . 193 A CA . 50963 1 852 . 1 . 1 193 193 ALA CB C 13 20.856 0.053 . . . . . . . 193 A CB . 50963 1 853 . 1 . 1 193 193 ALA N N 15 122.609 0.027 . . . . . . . 193 A N . 50963 1 854 . 1 . 1 194 194 ASN H H 1 6.948 0.005 . . . . . . . 194 N H . 50963 1 855 . 1 . 1 194 194 ASN C C 13 172.431 0 . . . . . . . 194 N CO . 50963 1 856 . 1 . 1 194 194 ASN CA C 13 52.134 0.056 . . . . . . . 194 N CA . 50963 1 857 . 1 . 1 194 194 ASN CB C 13 44.472 0.042 . . . . . . . 194 N CB . 50963 1 858 . 1 . 1 194 194 ASN N N 15 114.758 0.024 . . . . . . . 194 N N . 50963 1 859 . 1 . 1 195 195 GLU H H 1 8.684 0.005 . . . . . . . 195 E H . 50963 1 860 . 1 . 1 195 195 GLU C C 13 173.465 0 . . . . . . . 195 E CO . 50963 1 861 . 1 . 1 195 195 GLU CA C 13 54.51 0.019 . . . . . . . 195 E CA . 50963 1 862 . 1 . 1 195 195 GLU CB C 13 32.85 0.018 . . . . . . . 195 E CB . 50963 1 863 . 1 . 1 195 195 GLU N N 15 122.628 0.034 . . . . . . . 195 E N . 50963 1 864 . 1 . 1 196 196 VAL H H 1 8.51 0.004 . . . . . . . 196 V H . 50963 1 865 . 1 . 1 196 196 VAL C C 13 175.801 0 . . . . . . . 196 V CO . 50963 1 866 . 1 . 1 196 196 VAL CA C 13 58.525 0.056 . . . . . . . 196 V CA . 50963 1 867 . 1 . 1 196 196 VAL CB C 13 33.552 0.028 . . . . . . . 196 V CB . 50963 1 868 . 1 . 1 196 196 VAL N N 15 115.249 0.037 . . . . . . . 196 V N . 50963 1 869 . 1 . 1 197 197 GLU H H 1 8.679 0.003 . . . . . . . 197 E H . 50963 1 870 . 1 . 1 197 197 GLU C C 13 178.786 0 . . . . . . . 197 E CO . 50963 1 871 . 1 . 1 197 197 GLU CA C 13 58.72 0.087 . . . . . . . 197 E CA . 50963 1 872 . 1 . 1 197 197 GLU CB C 13 29.272 0.042 . . . . . . . 197 E CB . 50963 1 873 . 1 . 1 197 197 GLU N N 15 123.246 0.034 . . . . . . . 197 E N . 50963 1 874 . 1 . 1 198 198 ALA H H 1 8.582 0.006 . . . . . . . 198 A H . 50963 1 875 . 1 . 1 198 198 ALA C C 13 177.209 0 . . . . . . . 198 A CO . 50963 1 876 . 1 . 1 198 198 ALA CA C 13 53.924 0.014 . . . . . . . 198 A CA . 50963 1 877 . 1 . 1 198 198 ALA CB C 13 19.313 0.01 . . . . . . . 198 A CB . 50963 1 878 . 1 . 1 198 198 ALA N N 15 116.836 0.032 . . . . . . . 198 A N . 50963 1 879 . 1 . 1 199 199 VAL H H 1 6.681 0.004 . . . . . . . 199 V H . 50963 1 880 . 1 . 1 199 199 VAL C C 13 172.582 0 . . . . . . . 199 V CO . 50963 1 881 . 1 . 1 199 199 VAL CA C 13 59.955 0.055 . . . . . . . 199 V CA . 50963 1 882 . 1 . 1 199 199 VAL CB C 13 33.932 0.043 . . . . . . . 199 V CB . 50963 1 883 . 1 . 1 199 199 VAL N N 15 112.854 0.03 . . . . . . . 199 V N . 50963 1 884 . 1 . 1 200 200 LYS H H 1 8.202 0.005 . . . . . . . 200 K H . 50963 1 885 . 1 . 1 200 200 LYS C C 13 175.388 0 . . . . . . . 200 K CO . 50963 1 886 . 1 . 1 200 200 LYS CA C 13 53.685 0.059 . . . . . . . 200 K CA . 50963 1 887 . 1 . 1 200 200 LYS CB C 13 31.788 0.08 . . . . . . . 200 K CB . 50963 1 888 . 1 . 1 200 200 LYS N N 15 125.273 0.019 . . . . . . . 200 K N . 50963 1 889 . 1 . 1 201 201 VAL H H 1 8.108 0.005 . . . . . . . 201 V H . 50963 1 890 . 1 . 1 201 201 VAL CA C 13 61.54 0.009 . . . . . . . 201 V CA . 50963 1 891 . 1 . 1 201 201 VAL CB C 13 31.625 0 . . . . . . . 201 V CB . 50963 1 892 . 1 . 1 201 201 VAL N N 15 123.718 0.019 . . . . . . . 201 V N . 50963 1 893 . 1 . 1 202 202 HIS C C 13 173.601 0 . . . . . . . 202 H CO . 50963 1 894 . 1 . 1 202 202 HIS CA C 13 54.99 0.118 . . . . . . . 202 H CA . 50963 1 895 . 1 . 1 202 202 HIS CB C 13 31.092 0.04 . . . . . . . 202 H CB . 50963 1 896 . 1 . 1 203 203 SER H H 1 6.963 0.004 . . . . . . . 203 S H . 50963 1 897 . 1 . 1 203 203 SER C C 13 171.555 0 . . . . . . . 203 S CO . 50963 1 898 . 1 . 1 203 203 SER CA C 13 56.269 0.058 . . . . . . . 203 S CA . 50963 1 899 . 1 . 1 203 203 SER CB C 13 64.041 0.027 . . . . . . . 203 S CB . 50963 1 900 . 1 . 1 203 203 SER N N 15 113.462 0.022 . . . . . . . 203 S N . 50963 1 901 . 1 . 1 204 204 PHE H H 1 8.521 0.007 . . . . . . . 204 F H . 50963 1 902 . 1 . 1 204 204 PHE CA C 13 53.884 0.005 . . . . . . . 204 F CA . 50963 1 903 . 1 . 1 204 204 PHE CB C 13 41.021 0 . . . . . . . 204 F CB . 50963 1 904 . 1 . 1 204 204 PHE N N 15 120.398 0.019 . . . . . . . 204 F N . 50963 1 905 . 1 . 1 205 205 PRO C C 13 176.998 0 . . . . . . . 205 P CO . 50963 1 906 . 1 . 1 205 205 PRO CA C 13 62.725 0.026 . . . . . . . 205 P CA . 50963 1 907 . 1 . 1 205 205 PRO CB C 13 33.331 0.011 . . . . . . . 205 P CB . 50963 1 908 . 1 . 1 206 206 THR H H 1 8.78 0.005 . . . . . . . 206 T H . 50963 1 909 . 1 . 1 206 206 THR C C 13 171.747 0 . . . . . . . 206 T CO . 50963 1 910 . 1 . 1 206 206 THR CA C 13 63.19 0.077 . . . . . . . 206 T CA . 50963 1 911 . 1 . 1 206 206 THR CB C 13 71.494 0.011 . . . . . . . 206 T CB . 50963 1 912 . 1 . 1 206 206 THR N N 15 118.214 0.021 . . . . . . . 206 T N . 50963 1 913 . 1 . 1 207 207 LEU H H 1 9.245 0.004 . . . . . . . 207 L H . 50963 1 914 . 1 . 1 207 207 LEU C C 13 175.88 0 . . . . . . . 207 L CO . 50963 1 915 . 1 . 1 207 207 LEU CA C 13 53.335 0.056 . . . . . . . 207 L CA . 50963 1 916 . 1 . 1 207 207 LEU CB C 13 42.132 0.022 . . . . . . . 207 L CB . 50963 1 917 . 1 . 1 207 207 LEU N N 15 130.776 0.015 . . . . . . . 207 L N . 50963 1 918 . 1 . 1 208 208 LYS H H 1 8.825 0.004 . . . . . . . 208 K H . 50963 1 919 . 1 . 1 208 208 LYS C C 13 172.778 0 . . . . . . . 208 K CO . 50963 1 920 . 1 . 1 208 208 LYS CA C 13 54.176 0.08 . . . . . . . 208 K CA . 50963 1 921 . 1 . 1 208 208 LYS CB C 13 37.626 0.02 . . . . . . . 208 K CB . 50963 1 922 . 1 . 1 208 208 LYS N N 15 120.706 0.03 . . . . . . . 208 K N . 50963 1 923 . 1 . 1 209 209 PHE H H 1 9.618 0.004 . . . . . . . 209 F H . 50963 1 924 . 1 . 1 209 209 PHE C C 13 172.278 0 . . . . . . . 209 F CO . 50963 1 925 . 1 . 1 209 209 PHE CA C 13 54.535 0.092 . . . . . . . 209 F CA . 50963 1 926 . 1 . 1 209 209 PHE CB C 13 42.844 0.02 . . . . . . . 209 F CB . 50963 1 927 . 1 . 1 209 209 PHE N N 15 124.346 0.021 . . . . . . . 209 F N . 50963 1 928 . 1 . 1 210 210 PHE H H 1 9.037 0.007 . . . . . . . 210 F H . 50963 1 929 . 1 . 1 210 210 PHE CA C 13 53.75 0.096 . . . . . . . 210 F CA . 50963 1 930 . 1 . 1 210 210 PHE CB C 13 42.824 0 . . . . . . . 210 F CB . 50963 1 931 . 1 . 1 210 210 PHE N N 15 127.753 0.062 . . . . . . . 210 F N . 50963 1 932 . 1 . 1 211 211 PRO C C 13 175.687 0 . . . . . . . 211 P CO . 50963 1 933 . 1 . 1 211 211 PRO CA C 13 61.742 0.058 . . . . . . . 211 P CA . 50963 1 934 . 1 . 1 211 211 PRO CB C 13 31.738 0.004 . . . . . . . 211 P CB . 50963 1 935 . 1 . 1 212 212 ALA H H 1 8.165 0.004 . . . . . . . 212 A H . 50963 1 936 . 1 . 1 212 212 ALA C C 13 177.191 0 . . . . . . . 212 A CO . 50963 1 937 . 1 . 1 212 212 ALA CA C 13 51.859 0.07 . . . . . . . 212 A CA . 50963 1 938 . 1 . 1 212 212 ALA CB C 13 18.475 0 . . . . . . . 212 A CB . 50963 1 939 . 1 . 1 212 212 ALA N N 15 126.79 0.031 . . . . . . . 212 A N . 50963 1 940 . 1 . 1 213 213 SER H H 1 8.04 0.005 . . . . . . . 213 S H . 50963 1 941 . 1 . 1 213 213 SER C C 13 174.783 0 . . . . . . . 213 S CO . 50963 1 942 . 1 . 1 213 213 SER CA C 13 57.726 0.069 . . . . . . . 213 S CA . 50963 1 943 . 1 . 1 213 213 SER CB C 13 64.984 0 . . . . . . . 213 S CB . 50963 1 944 . 1 . 1 213 213 SER N N 15 119.994 0.094 . . . . . . . 213 S N . 50963 1 945 . 1 . 1 214 214 ALA H H 1 8.078 0.006 . . . . . . . 214 A H . 50963 1 946 . 1 . 1 214 214 ALA C C 13 177.738 0 . . . . . . . 214 A CO . 50963 1 947 . 1 . 1 214 214 ALA CA C 13 52.557 0.069 . . . . . . . 214 A CA . 50963 1 948 . 1 . 1 214 214 ALA CB C 13 17.968 0.038 . . . . . . . 214 A CB . 50963 1 949 . 1 . 1 214 214 ALA N N 15 125.804 0.009 . . . . . . . 214 A N . 50963 1 950 . 1 . 1 215 215 ASP H H 1 8.099 0.005 . . . . . . . 215 D H . 50963 1 951 . 1 . 1 215 215 ASP CA C 13 53.622 0.022 . . . . . . . 215 D CA . 50963 1 952 . 1 . 1 215 215 ASP CB C 13 40.576 0 . . . . . . . 215 D CB . 50963 1 953 . 1 . 1 215 215 ASP N N 15 117.688 0.027 . . . . . . . 215 D N . 50963 1 954 . 1 . 1 216 216 ARG C C 13 175.263 0 . . . . . . . 216 R CO . 50963 1 955 . 1 . 1 216 216 ARG CA C 13 56.635 0.084 . . . . . . . 216 R CA . 50963 1 956 . 1 . 1 216 216 ARG CB C 13 26.959 0.036 . . . . . . . 216 R CB . 50963 1 957 . 1 . 1 217 217 THR H H 1 7.523 0.004 . . . . . . . 217 T H . 50963 1 958 . 1 . 1 217 217 THR C C 13 173.386 0 . . . . . . . 217 T CO . 50963 1 959 . 1 . 1 217 217 THR CA C 13 63.386 0.058 . . . . . . . 217 T CA . 50963 1 960 . 1 . 1 217 217 THR CB C 13 69.797 0.037 . . . . . . . 217 T CB . 50963 1 961 . 1 . 1 217 217 THR N N 15 116.926 0.044 . . . . . . . 217 T N . 50963 1 962 . 1 . 1 218 218 VAL H H 1 8.276 0.005 . . . . . . . 218 V H . 50963 1 963 . 1 . 1 218 218 VAL C C 13 175.253 0 . . . . . . . 218 V CO . 50963 1 964 . 1 . 1 218 218 VAL CA C 13 60.988 0.03 . . . . . . . 218 V CA . 50963 1 965 . 1 . 1 218 218 VAL CB C 13 33.508 0.054 . . . . . . . 218 V CB . 50963 1 966 . 1 . 1 218 218 VAL N N 15 124.902 0.016 . . . . . . . 218 V N . 50963 1 967 . 1 . 1 219 219 ILE H H 1 9.32 0.007 . . . . . . . 219 I H . 50963 1 968 . 1 . 1 219 219 ILE C C 13 175.493 0 . . . . . . . 219 I CO . 50963 1 969 . 1 . 1 219 219 ILE CA C 13 59.574 0 . . . . . . . 219 I CA . 50963 1 970 . 1 . 1 219 219 ILE CB C 13 40.127 0.01 . . . . . . . 219 I CB . 50963 1 971 . 1 . 1 219 219 ILE N N 15 129.116 0.037 . . . . . . . 219 I N . 50963 1 972 . 1 . 1 220 220 ASP H H 1 8.797 0.005 . . . . . . . 220 D H . 50963 1 973 . 1 . 1 220 220 ASP C C 13 175.199 0 . . . . . . . 220 D CO . 50963 1 974 . 1 . 1 220 220 ASP CA C 13 54.642 0.009 . . . . . . . 220 D CA . 50963 1 975 . 1 . 1 220 220 ASP CB C 13 40.96 0.058 . . . . . . . 220 D CB . 50963 1 976 . 1 . 1 220 220 ASP N N 15 128.8 0.013 . . . . . . . 220 D N . 50963 1 977 . 1 . 1 221 221 TYR H H 1 8.033 0.005 . . . . . . . 221 Y H . 50963 1 978 . 1 . 1 221 221 TYR C C 13 174.589 0 . . . . . . . 221 Y CO . 50963 1 979 . 1 . 1 221 221 TYR CA C 13 57.963 0.017 . . . . . . . 221 Y CA . 50963 1 980 . 1 . 1 221 221 TYR CB C 13 38.399 0.038 . . . . . . . 221 Y CB . 50963 1 981 . 1 . 1 221 221 TYR N N 15 121.378 0.034 . . . . . . . 221 Y N . 50963 1 982 . 1 . 1 222 222 ASN H H 1 8.293 0.005 . . . . . . . 222 N H . 50963 1 983 . 1 . 1 222 222 ASN CA C 13 51.884 0.001 . . . . . . . 222 N CA . 50963 1 984 . 1 . 1 222 222 ASN CB C 13 39.162 0 . . . . . . . 222 N CB . 50963 1 985 . 1 . 1 222 222 ASN N N 15 128.322 0.013 . . . . . . . 222 N N . 50963 1 986 . 1 . 1 223 223 GLY C C 13 178.187 0 . . . . . . . 223 G CO . 50963 1 987 . 1 . 1 223 223 GLY CA C 13 43.738 0.026 . . . . . . . 223 G CA . 50963 1 988 . 1 . 1 224 224 GLU H H 1 8.619 0.001 . . . . . . . 224 E H . 50963 1 989 . 1 . 1 224 224 GLU C C 13 179.029 0 . . . . . . . 224 E CO . 50963 1 990 . 1 . 1 224 224 GLU CA C 13 56.348 0.024 . . . . . . . 224 E CA . 50963 1 991 . 1 . 1 224 224 GLU CB C 13 29.429 0 . . . . . . . 224 E CB . 50963 1 992 . 1 . 1 224 224 GLU N N 15 118.663 0.01 . . . . . . . 224 E N . 50963 1 993 . 1 . 1 225 225 ARG H H 1 9.257 0.006 . . . . . . . 225 R H . 50963 1 994 . 1 . 1 225 225 ARG C C 13 173.991 0 . . . . . . . 225 R CO . 50963 1 995 . 1 . 1 225 225 ARG CA C 13 55.163 0.054 . . . . . . . 225 R CA . 50963 1 996 . 1 . 1 225 225 ARG CB C 13 26.706 0.039 . . . . . . . 225 R CB . 50963 1 997 . 1 . 1 225 225 ARG N N 15 130.287 0.048 . . . . . . . 225 R N . 50963 1 998 . 1 . 1 226 226 THR H H 1 6.815 0.004 . . . . . . . 226 T H . 50963 1 999 . 1 . 1 226 226 THR C C 13 172.625 0 . . . . . . . 226 T CO . 50963 1 1000 . 1 . 1 226 226 THR CA C 13 57.074 0.079 . . . . . . . 226 T CA . 50963 1 1001 . 1 . 1 226 226 THR CB C 13 71.513 0.022 . . . . . . . 226 T CB . 50963 1 1002 . 1 . 1 226 226 THR N N 15 108.733 0.019 . . . . . . . 226 T N . 50963 1 1003 . 1 . 1 227 227 LEU H H 1 8.912 0.005 . . . . . . . 227 L H . 50963 1 1004 . 1 . 1 227 227 LEU C C 13 178.424 0 . . . . . . . 227 L CO . 50963 1 1005 . 1 . 1 227 227 LEU CA C 13 58.476 0.069 . . . . . . . 227 L CA . 50963 1 1006 . 1 . 1 227 227 LEU CB C 13 40.475 0.029 . . . . . . . 227 L CB . 50963 1 1007 . 1 . 1 227 227 LEU N N 15 122.752 0.037 . . . . . . . 227 L N . 50963 1 1008 . 1 . 1 228 228 ASP H H 1 8.199 0.004 . . . . . . . 228 D H . 50963 1 1009 . 1 . 1 228 228 ASP C C 13 178.782 0 . . . . . . . 228 D CO . 50963 1 1010 . 1 . 1 228 228 ASP CA C 13 57.193 0.054 . . . . . . . 228 D CA . 50963 1 1011 . 1 . 1 228 228 ASP CB C 13 40.386 0.058 . . . . . . . 228 D CB . 50963 1 1012 . 1 . 1 228 228 ASP N N 15 115.634 0.013 . . . . . . . 228 D N . 50963 1 1013 . 1 . 1 229 229 GLY H H 1 8.138 0.005 . . . . . . . 229 G H . 50963 1 1014 . 1 . 1 229 229 GLY C C 13 177.242 0 . . . . . . . 229 G CO . 50963 1 1015 . 1 . 1 229 229 GLY CA C 13 46.703 0.056 . . . . . . . 229 G CA . 50963 1 1016 . 1 . 1 229 229 GLY N N 15 110.097 0.028 . . . . . . . 229 G N . 50963 1 1017 . 1 . 1 230 230 PHE H H 1 8.452 0.005 . . . . . . . 230 F H . 50963 1 1018 . 1 . 1 230 230 PHE C C 13 178.508 0 . . . . . . . 230 F CO . 50963 1 1019 . 1 . 1 230 230 PHE CA C 13 57.964 0.069 . . . . . . . 230 F CA . 50963 1 1020 . 1 . 1 230 230 PHE CB C 13 38.86 0.055 . . . . . . . 230 F CB . 50963 1 1021 . 1 . 1 230 230 PHE N N 15 121.618 0.055 . . . . . . . 230 F N . 50963 1 1022 . 1 . 1 231 231 LYS H H 1 8.667 0.005 . . . . . . . 231 K H . 50963 1 1023 . 1 . 1 231 231 LYS C C 13 178.431 0 . . . . . . . 231 K CO . 50963 1 1024 . 1 . 1 231 231 LYS CA C 13 60.162 0.088 . . . . . . . 231 K CA . 50963 1 1025 . 1 . 1 231 231 LYS CB C 13 31.674 0.062 . . . . . . . 231 K CB . 50963 1 1026 . 1 . 1 231 231 LYS N N 15 118.777 0.029 . . . . . . . 231 K N . 50963 1 1027 . 1 . 1 232 232 LYS H H 1 8.049 0.005 . . . . . . . 232 K H . 50963 1 1028 . 1 . 1 232 232 LYS C C 13 180.215 0 . . . . . . . 232 K CO . 50963 1 1029 . 1 . 1 232 232 LYS CA C 13 59.193 0.043 . . . . . . . 232 K CA . 50963 1 1030 . 1 . 1 232 232 LYS CB C 13 31.103 0.047 . . . . . . . 232 K CB . 50963 1 1031 . 1 . 1 232 232 LYS N N 15 118.678 0.027 . . . . . . . 232 K N . 50963 1 1032 . 1 . 1 233 233 PHE H H 1 7.864 0.005 . . . . . . . 233 F H . 50963 1 1033 . 1 . 1 233 233 PHE C C 13 177.828 0 . . . . . . . 233 F CO . 50963 1 1034 . 1 . 1 233 233 PHE CA C 13 60.4 0.057 . . . . . . . 233 F CA . 50963 1 1035 . 1 . 1 233 233 PHE CB C 13 39.304 0.032 . . . . . . . 233 F CB . 50963 1 1036 . 1 . 1 233 233 PHE N N 15 120.656 0.035 . . . . . . . 233 F N . 50963 1 1037 . 1 . 1 234 234 LEU H H 1 8.361 0.004 . . . . . . . 234 L H . 50963 1 1038 . 1 . 1 234 234 LEU C C 13 180.72 0 . . . . . . . 234 L CO . 50963 1 1039 . 1 . 1 234 234 LEU CA C 13 57.387 0.066 . . . . . . . 234 L CA . 50963 1 1040 . 1 . 1 234 234 LEU CB C 13 40.513 0.029 . . . . . . . 234 L CB . 50963 1 1041 . 1 . 1 234 234 LEU N N 15 121.664 0.018 . . . . . . . 234 L N . 50963 1 1042 . 1 . 1 235 235 GLU H H 1 8.828 0.003 . . . . . . . 235 E H . 50963 1 1043 . 1 . 1 235 235 GLU C C 13 177.729 0 . . . . . . . 235 E CO . 50963 1 1044 . 1 . 1 235 235 GLU CA C 13 57.854 0.065 . . . . . . . 235 E CA . 50963 1 1045 . 1 . 1 235 235 GLU CB C 13 28.149 0.012 . . . . . . . 235 E CB . 50963 1 1046 . 1 . 1 235 235 GLU N N 15 118.614 0.024 . . . . . . . 235 E N . 50963 1 1047 . 1 . 1 236 236 SER H H 1 7.345 0.004 . . . . . . . 236 S H . 50963 1 1048 . 1 . 1 236 236 SER C C 13 175.402 0 . . . . . . . 236 S CO . 50963 1 1049 . 1 . 1 236 236 SER CA C 13 57.973 0.051 . . . . . . . 236 S CA . 50963 1 1050 . 1 . 1 236 236 SER CB C 13 64.125 0.053 . . . . . . . 236 S CB . 50963 1 1051 . 1 . 1 236 236 SER N N 15 111.673 0.029 . . . . . . . 236 S N . 50963 1 1052 . 1 . 1 237 237 GLY H H 1 7.773 0.004 . . . . . . . 237 G H . 50963 1 1053 . 1 . 1 237 237 GLY C C 13 174.9 0 . . . . . . . 237 G CO . 50963 1 1054 . 1 . 1 237 237 GLY CA C 13 45.653 0.056 . . . . . . . 237 G CA . 50963 1 1055 . 1 . 1 237 237 GLY N N 15 111.464 0.022 . . . . . . . 237 G N . 50963 1 1056 . 1 . 1 238 238 GLY H H 1 7.767 0.004 . . . . . . . 238 G H . 50963 1 1057 . 1 . 1 238 238 GLY C C 13 173.061 0 . . . . . . . 238 G CO . 50963 1 1058 . 1 . 1 238 238 GLY CA C 13 44.444 0.062 . . . . . . . 238 G CA . 50963 1 1059 . 1 . 1 238 238 GLY N N 15 106.87 0.017 . . . . . . . 238 G N . 50963 1 1060 . 1 . 1 239 239 GLN H H 1 7.021 0.007 . . . . . . . 239 Q H . 50963 1 1061 . 1 . 1 239 239 GLN C C 13 176.226 0 . . . . . . . 239 Q CO . 50963 1 1062 . 1 . 1 239 239 GLN CA C 13 55.817 0.035 . . . . . . . 239 Q CA . 50963 1 1063 . 1 . 1 239 239 GLN CB C 13 29.312 0.017 . . . . . . . 239 Q CB . 50963 1 1064 . 1 . 1 239 239 GLN N N 15 117.094 0.023 . . . . . . . 239 Q N . 50963 1 1065 . 1 . 1 240 240 ASP H H 1 8.268 0.005 . . . . . . . 240 D H . 50963 1 1066 . 1 . 1 240 240 ASP C C 13 176.399 0 . . . . . . . 240 D CO . 50963 1 1067 . 1 . 1 240 240 ASP CA C 13 54.235 0.044 . . . . . . . 240 D CA . 50963 1 1068 . 1 . 1 240 240 ASP CB C 13 40.512 0.038 . . . . . . . 240 D CB . 50963 1 1069 . 1 . 1 240 240 ASP N N 15 120.988 0.019 . . . . . . . 240 D N . 50963 1 1070 . 1 . 1 241 241 GLY H H 1 8.384 0.005 . . . . . . . 241 G H . 50963 1 1071 . 1 . 1 241 241 GLY C C 13 174.043 0 . . . . . . . 241 G CO . 50963 1 1072 . 1 . 1 241 241 GLY CA C 13 44.899 0.058 . . . . . . . 241 G CA . 50963 1 1073 . 1 . 1 241 241 GLY N N 15 111.174 0.015 . . . . . . . 241 G N . 50963 1 1074 . 1 . 1 242 242 ALA H H 1 7.898 0.005 . . . . . . . 242 A H . 50963 1 1075 . 1 . 1 242 242 ALA C C 13 178.438 0 . . . . . . . 242 A CO . 50963 1 1076 . 1 . 1 242 242 ALA CA C 13 52.326 0.073 . . . . . . . 242 A CA . 50963 1 1077 . 1 . 1 242 242 ALA CB C 13 18.774 0.011 . . . . . . . 242 A CB . 50963 1 1078 . 1 . 1 242 242 ALA N N 15 122.712 0.012 . . . . . . . 242 A N . 50963 1 1079 . 1 . 1 243 243 GLY H H 1 8.291 0.004 . . . . . . . 243 G H . 50963 1 1080 . 1 . 1 243 243 GLY CA C 13 44.62 0.03 . . . . . . . 243 G CA . 50963 1 1081 . 1 . 1 243 243 GLY N N 15 107.925 0.056 . . . . . . . 243 G N . 50963 1 stop_ save_