data_50678 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50678 _Entry.Title ; thrombin-thrombomodulin complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-21 _Entry.Accession_date 2020-12-21 _Entry.Last_release_date 2020-12-21 _Entry.Original_release_date 2020-12-21 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'human thrombin complexed with unlabeled thrombomodulin EGF(4-5-6)' _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 Riley Peacock . . . 0000-0001- 50678 2 Marco Tonelli . . . 0000-0002-7700-5745 50678 3 Elizabeth Komives . . . 0000-0001-5264-3866 50678 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of California San Diego' . 50678 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 50678 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 231 50678 '15N chemical shifts' 237 50678 '1H chemical shifts' 237 50678 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-02-22 . original BMRB . 50678 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50676 PPACK-thrombin 50678 BMRB 50679 'human thrombin' 50678 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50678 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28059082 _Citation.DOI 10.1038/srep39575 _Citation.Full_citation . _Citation.Title ; NMR reveals a dynamic allosteric pathway in thrombin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 39575 _Citation.Page_last 39575 _Citation.Year 2017 _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 Lindsey Handley . D. . . 50678 1 2 Brian Fuglestad . . . . 50678 1 3 Kyle Stearns . . . . 50678 1 4 Marco Tonelli . . . . 50678 1 5 'R Bryn' Fenwick . . . . 50678 1 6 Phineus Markwick . R.L. . . 50678 1 7 Elizabeth Komives . A. . . 50678 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50678 _Assembly.ID 1 _Assembly.Name 'thrombin-thrombomodulin complex' _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 thrombin 1 $entity_1 . . yes native no no . . . 50678 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50678 _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 ; TFGSGEADCGLRPLFEKKSL EDKTERELLESYIDGRIVEG SDAEIGMSPWQVMLFRKSPQ ELLCGASLISDRWVLTAAHC LLYPPWDKNFTENDLLVRIG KHSRTRYERNIEKISMLEKI YIHPRYNWRENLDRDIALMK LKKPVAFSDYIHPVCLPDRE TAASLLQAGYKGRVTGWGNL KETWTANVGKGQPSVLQVVN LPIVERPVCKDSTRIRITDN MFCAGYKPDEGKRGDACEGD SGGPFVMKSPFNNRWYQMGI VSWGEGCDRDGKYGFYTHVF RLKKWIQKVIDQFGE ; _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 295 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation S195M _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1ppb . thrombin . . . . . . . . . . . . . . 50678 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'blood clotting' 50678 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . THR . 50678 1 2 . PHE . 50678 1 3 . GLY . 50678 1 4 . SER . 50678 1 5 . GLY . 50678 1 6 . GLU . 50678 1 7 . ALA . 50678 1 8 . ASP . 50678 1 9 . CYS . 50678 1 10 . GLY . 50678 1 11 . LEU . 50678 1 12 . ARG . 50678 1 13 . PRO . 50678 1 14 . LEU . 50678 1 15 . PHE . 50678 1 16 . GLU . 50678 1 17 . LYS . 50678 1 18 . LYS . 50678 1 19 . SER . 50678 1 20 . LEU . 50678 1 21 . GLU . 50678 1 22 . ASP . 50678 1 23 . LYS . 50678 1 24 . THR . 50678 1 25 . GLU . 50678 1 26 . ARG . 50678 1 27 . GLU . 50678 1 28 . LEU . 50678 1 29 . LEU . 50678 1 30 . GLU . 50678 1 31 . SER . 50678 1 32 . TYR . 50678 1 33 . ILE . 50678 1 34 . ASP . 50678 1 35 . GLY . 50678 1 36 . ARG . 50678 1 37 . ILE . 50678 1 38 . VAL . 50678 1 39 . GLU . 50678 1 40 . GLY . 50678 1 41 . SER . 50678 1 42 . ASP . 50678 1 43 . ALA . 50678 1 44 . GLU . 50678 1 45 . ILE . 50678 1 46 . GLY . 50678 1 47 . MET . 50678 1 48 . SER . 50678 1 49 . PRO . 50678 1 50 . TRP . 50678 1 51 . GLN . 50678 1 52 . VAL . 50678 1 53 . MET . 50678 1 54 . LEU . 50678 1 55 . PHE . 50678 1 56 . ARG . 50678 1 57 . LYS . 50678 1 58 . SER . 50678 1 59 . PRO . 50678 1 60 . GLN . 50678 1 61 . GLU . 50678 1 62 . LEU . 50678 1 63 . LEU . 50678 1 64 . CYS . 50678 1 65 . GLY . 50678 1 66 . ALA . 50678 1 67 . SER . 50678 1 68 . LEU . 50678 1 69 . ILE . 50678 1 70 . SER . 50678 1 71 . ASP . 50678 1 72 . ARG . 50678 1 73 . TRP . 50678 1 74 . VAL . 50678 1 75 . LEU . 50678 1 76 . THR . 50678 1 77 . ALA . 50678 1 78 . ALA . 50678 1 79 . HIS . 50678 1 80 . CYS . 50678 1 81 . LEU . 50678 1 82 . LEU . 50678 1 83 . TYR . 50678 1 84 . PRO . 50678 1 85 . PRO . 50678 1 86 . TRP . 50678 1 87 . ASP . 50678 1 88 . LYS . 50678 1 89 . ASN . 50678 1 90 . PHE . 50678 1 91 . THR . 50678 1 92 . GLU . 50678 1 93 . ASN . 50678 1 94 . ASP . 50678 1 95 . LEU . 50678 1 96 . LEU . 50678 1 97 . VAL . 50678 1 98 . ARG . 50678 1 99 . ILE . 50678 1 100 . GLY . 50678 1 101 . LYS . 50678 1 102 . HIS . 50678 1 103 . SER . 50678 1 104 . ARG . 50678 1 105 . THR . 50678 1 106 . ARG . 50678 1 107 . TYR . 50678 1 108 . GLU . 50678 1 109 . ARG . 50678 1 110 . ASN . 50678 1 111 . ILE . 50678 1 112 . GLU . 50678 1 113 . LYS . 50678 1 114 . ILE . 50678 1 115 . SER . 50678 1 116 . MET . 50678 1 117 . LEU . 50678 1 118 . GLU . 50678 1 119 . LYS . 50678 1 120 . ILE . 50678 1 121 . TYR . 50678 1 122 . ILE . 50678 1 123 . HIS . 50678 1 124 . PRO . 50678 1 125 . ARG . 50678 1 126 . TYR . 50678 1 127 . ASN . 50678 1 128 . TRP . 50678 1 129 . ARG . 50678 1 130 . GLU . 50678 1 131 . ASN . 50678 1 132 . LEU . 50678 1 133 . ASP . 50678 1 134 . ARG . 50678 1 135 . ASP . 50678 1 136 . ILE . 50678 1 137 . ALA . 50678 1 138 . LEU . 50678 1 139 . MET . 50678 1 140 . LYS . 50678 1 141 . LEU . 50678 1 142 . LYS . 50678 1 143 . LYS . 50678 1 144 . PRO . 50678 1 145 . VAL . 50678 1 146 . ALA . 50678 1 147 . PHE . 50678 1 148 . SER . 50678 1 149 . ASP . 50678 1 150 . TYR . 50678 1 151 . ILE . 50678 1 152 . HIS . 50678 1 153 . PRO . 50678 1 154 . VAL . 50678 1 155 . CYS . 50678 1 156 . LEU . 50678 1 157 . PRO . 50678 1 158 . ASP . 50678 1 159 . ARG . 50678 1 160 . GLU . 50678 1 161 . THR . 50678 1 162 . ALA . 50678 1 163 . ALA . 50678 1 164 . SER . 50678 1 165 . LEU . 50678 1 166 . LEU . 50678 1 167 . GLN . 50678 1 168 . ALA . 50678 1 169 . GLY . 50678 1 170 . TYR . 50678 1 171 . LYS . 50678 1 172 . GLY . 50678 1 173 . ARG . 50678 1 174 . VAL . 50678 1 175 . THR . 50678 1 176 . GLY . 50678 1 177 . TRP . 50678 1 178 . GLY . 50678 1 179 . ASN . 50678 1 180 . LEU . 50678 1 181 . LYS . 50678 1 182 . GLU . 50678 1 183 . THR . 50678 1 184 . TRP . 50678 1 185 . THR . 50678 1 186 . ALA . 50678 1 187 . ASN . 50678 1 188 . VAL . 50678 1 189 . GLY . 50678 1 190 . LYS . 50678 1 191 . GLY . 50678 1 192 . GLN . 50678 1 193 . PRO . 50678 1 194 . SER . 50678 1 195 . VAL . 50678 1 196 . LEU . 50678 1 197 . GLN . 50678 1 198 . VAL . 50678 1 199 . VAL . 50678 1 200 . ASN . 50678 1 201 . LEU . 50678 1 202 . PRO . 50678 1 203 . ILE . 50678 1 204 . VAL . 50678 1 205 . GLU . 50678 1 206 . ARG . 50678 1 207 . PRO . 50678 1 208 . VAL . 50678 1 209 . CYS . 50678 1 210 . LYS . 50678 1 211 . ASP . 50678 1 212 . SER . 50678 1 213 . THR . 50678 1 214 . ARG . 50678 1 215 . ILE . 50678 1 216 . ARG . 50678 1 217 . ILE . 50678 1 218 . THR . 50678 1 219 . ASP . 50678 1 220 . ASN . 50678 1 221 . MET . 50678 1 222 . PHE . 50678 1 223 . CYS . 50678 1 224 . ALA . 50678 1 225 . GLY . 50678 1 226 . TYR . 50678 1 227 . LYS . 50678 1 228 . PRO . 50678 1 229 . ASP . 50678 1 230 . GLU . 50678 1 231 . GLY . 50678 1 232 . LYS . 50678 1 233 . ARG . 50678 1 234 . GLY . 50678 1 235 . ASP . 50678 1 236 . ALA . 50678 1 237 . CYS . 50678 1 238 . GLU . 50678 1 239 . GLY . 50678 1 240 . ASP . 50678 1 241 . SER . 50678 1 242 . GLY . 50678 1 243 . GLY . 50678 1 244 . PRO . 50678 1 245 . PHE . 50678 1 246 . VAL . 50678 1 247 . MET . 50678 1 248 . LYS . 50678 1 249 . SER . 50678 1 250 . PRO . 50678 1 251 . PHE . 50678 1 252 . ASN . 50678 1 253 . ASN . 50678 1 254 . ARG . 50678 1 255 . TRP . 50678 1 256 . TYR . 50678 1 257 . GLN . 50678 1 258 . MET . 50678 1 259 . GLY . 50678 1 260 . ILE . 50678 1 261 . VAL . 50678 1 262 . SER . 50678 1 263 . TRP . 50678 1 264 . GLY . 50678 1 265 . GLU . 50678 1 266 . GLY . 50678 1 267 . CYS . 50678 1 268 . ASP . 50678 1 269 . ARG . 50678 1 270 . ASP . 50678 1 271 . GLY . 50678 1 272 . LYS . 50678 1 273 . TYR . 50678 1 274 . GLY . 50678 1 275 . PHE . 50678 1 276 . TYR . 50678 1 277 . THR . 50678 1 278 . HIS . 50678 1 279 . VAL . 50678 1 280 . PHE . 50678 1 281 . ARG . 50678 1 282 . LEU . 50678 1 283 . LYS . 50678 1 284 . LYS . 50678 1 285 . TRP . 50678 1 286 . ILE . 50678 1 287 . GLN . 50678 1 288 . LYS . 50678 1 289 . VAL . 50678 1 290 . ILE . 50678 1 291 . ASP . 50678 1 292 . GLN . 50678 1 293 . PHE . 50678 1 294 . GLY . 50678 1 295 . GLU . 50678 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 . THR 1 1 50678 1 . PHE 2 2 50678 1 . GLY 3 3 50678 1 . SER 4 4 50678 1 . GLY 5 5 50678 1 . GLU 6 6 50678 1 . ALA 7 7 50678 1 . ASP 8 8 50678 1 . CYS 9 9 50678 1 . GLY 10 10 50678 1 . LEU 11 11 50678 1 . ARG 12 12 50678 1 . PRO 13 13 50678 1 . LEU 14 14 50678 1 . PHE 15 15 50678 1 . GLU 16 16 50678 1 . LYS 17 17 50678 1 . LYS 18 18 50678 1 . SER 19 19 50678 1 . LEU 20 20 50678 1 . GLU 21 21 50678 1 . ASP 22 22 50678 1 . LYS 23 23 50678 1 . THR 24 24 50678 1 . GLU 25 25 50678 1 . ARG 26 26 50678 1 . GLU 27 27 50678 1 . LEU 28 28 50678 1 . LEU 29 29 50678 1 . GLU 30 30 50678 1 . SER 31 31 50678 1 . TYR 32 32 50678 1 . ILE 33 33 50678 1 . ASP 34 34 50678 1 . GLY 35 35 50678 1 . ARG 36 36 50678 1 . ILE 37 37 50678 1 . VAL 38 38 50678 1 . GLU 39 39 50678 1 . GLY 40 40 50678 1 . SER 41 41 50678 1 . ASP 42 42 50678 1 . ALA 43 43 50678 1 . GLU 44 44 50678 1 . ILE 45 45 50678 1 . GLY 46 46 50678 1 . MET 47 47 50678 1 . SER 48 48 50678 1 . PRO 49 49 50678 1 . TRP 50 50 50678 1 . GLN 51 51 50678 1 . VAL 52 52 50678 1 . MET 53 53 50678 1 . LEU 54 54 50678 1 . PHE 55 55 50678 1 . ARG 56 56 50678 1 . LYS 57 57 50678 1 . SER 58 58 50678 1 . PRO 59 59 50678 1 . GLN 60 60 50678 1 . GLU 61 61 50678 1 . LEU 62 62 50678 1 . LEU 63 63 50678 1 . CYS 64 64 50678 1 . GLY 65 65 50678 1 . ALA 66 66 50678 1 . SER 67 67 50678 1 . LEU 68 68 50678 1 . ILE 69 69 50678 1 . SER 70 70 50678 1 . ASP 71 71 50678 1 . ARG 72 72 50678 1 . TRP 73 73 50678 1 . VAL 74 74 50678 1 . LEU 75 75 50678 1 . THR 76 76 50678 1 . ALA 77 77 50678 1 . ALA 78 78 50678 1 . HIS 79 79 50678 1 . CYS 80 80 50678 1 . LEU 81 81 50678 1 . LEU 82 82 50678 1 . TYR 83 83 50678 1 . PRO 84 84 50678 1 . PRO 85 85 50678 1 . TRP 86 86 50678 1 . ASP 87 87 50678 1 . LYS 88 88 50678 1 . ASN 89 89 50678 1 . PHE 90 90 50678 1 . THR 91 91 50678 1 . GLU 92 92 50678 1 . ASN 93 93 50678 1 . ASP 94 94 50678 1 . LEU 95 95 50678 1 . LEU 96 96 50678 1 . VAL 97 97 50678 1 . ARG 98 98 50678 1 . ILE 99 99 50678 1 . GLY 100 100 50678 1 . LYS 101 101 50678 1 . HIS 102 102 50678 1 . SER 103 103 50678 1 . ARG 104 104 50678 1 . THR 105 105 50678 1 . ARG 106 106 50678 1 . TYR 107 107 50678 1 . GLU 108 108 50678 1 . ARG 109 109 50678 1 . ASN 110 110 50678 1 . ILE 111 111 50678 1 . GLU 112 112 50678 1 . LYS 113 113 50678 1 . ILE 114 114 50678 1 . SER 115 115 50678 1 . MET 116 116 50678 1 . LEU 117 117 50678 1 . GLU 118 118 50678 1 . LYS 119 119 50678 1 . ILE 120 120 50678 1 . TYR 121 121 50678 1 . ILE 122 122 50678 1 . HIS 123 123 50678 1 . PRO 124 124 50678 1 . ARG 125 125 50678 1 . TYR 126 126 50678 1 . ASN 127 127 50678 1 . TRP 128 128 50678 1 . ARG 129 129 50678 1 . GLU 130 130 50678 1 . ASN 131 131 50678 1 . LEU 132 132 50678 1 . ASP 133 133 50678 1 . ARG 134 134 50678 1 . ASP 135 135 50678 1 . ILE 136 136 50678 1 . ALA 137 137 50678 1 . LEU 138 138 50678 1 . MET 139 139 50678 1 . LYS 140 140 50678 1 . LEU 141 141 50678 1 . LYS 142 142 50678 1 . LYS 143 143 50678 1 . PRO 144 144 50678 1 . VAL 145 145 50678 1 . ALA 146 146 50678 1 . PHE 147 147 50678 1 . SER 148 148 50678 1 . ASP 149 149 50678 1 . TYR 150 150 50678 1 . ILE 151 151 50678 1 . HIS 152 152 50678 1 . PRO 153 153 50678 1 . VAL 154 154 50678 1 . CYS 155 155 50678 1 . LEU 156 156 50678 1 . PRO 157 157 50678 1 . ASP 158 158 50678 1 . ARG 159 159 50678 1 . GLU 160 160 50678 1 . THR 161 161 50678 1 . ALA 162 162 50678 1 . ALA 163 163 50678 1 . SER 164 164 50678 1 . LEU 165 165 50678 1 . LEU 166 166 50678 1 . GLN 167 167 50678 1 . ALA 168 168 50678 1 . GLY 169 169 50678 1 . TYR 170 170 50678 1 . LYS 171 171 50678 1 . GLY 172 172 50678 1 . ARG 173 173 50678 1 . VAL 174 174 50678 1 . THR 175 175 50678 1 . GLY 176 176 50678 1 . TRP 177 177 50678 1 . GLY 178 178 50678 1 . ASN 179 179 50678 1 . LEU 180 180 50678 1 . LYS 181 181 50678 1 . GLU 182 182 50678 1 . THR 183 183 50678 1 . TRP 184 184 50678 1 . THR 185 185 50678 1 . ALA 186 186 50678 1 . ASN 187 187 50678 1 . VAL 188 188 50678 1 . GLY 189 189 50678 1 . LYS 190 190 50678 1 . GLY 191 191 50678 1 . GLN 192 192 50678 1 . PRO 193 193 50678 1 . SER 194 194 50678 1 . VAL 195 195 50678 1 . LEU 196 196 50678 1 . GLN 197 197 50678 1 . VAL 198 198 50678 1 . VAL 199 199 50678 1 . ASN 200 200 50678 1 . LEU 201 201 50678 1 . PRO 202 202 50678 1 . ILE 203 203 50678 1 . VAL 204 204 50678 1 . GLU 205 205 50678 1 . ARG 206 206 50678 1 . PRO 207 207 50678 1 . VAL 208 208 50678 1 . CYS 209 209 50678 1 . LYS 210 210 50678 1 . ASP 211 211 50678 1 . SER 212 212 50678 1 . THR 213 213 50678 1 . ARG 214 214 50678 1 . ILE 215 215 50678 1 . ARG 216 216 50678 1 . ILE 217 217 50678 1 . THR 218 218 50678 1 . ASP 219 219 50678 1 . ASN 220 220 50678 1 . MET 221 221 50678 1 . PHE 222 222 50678 1 . CYS 223 223 50678 1 . ALA 224 224 50678 1 . GLY 225 225 50678 1 . TYR 226 226 50678 1 . LYS 227 227 50678 1 . PRO 228 228 50678 1 . ASP 229 229 50678 1 . GLU 230 230 50678 1 . GLY 231 231 50678 1 . LYS 232 232 50678 1 . ARG 233 233 50678 1 . GLY 234 234 50678 1 . ASP 235 235 50678 1 . ALA 236 236 50678 1 . CYS 237 237 50678 1 . GLU 238 238 50678 1 . GLY 239 239 50678 1 . ASP 240 240 50678 1 . SER 241 241 50678 1 . GLY 242 242 50678 1 . GLY 243 243 50678 1 . PRO 244 244 50678 1 . PHE 245 245 50678 1 . VAL 246 246 50678 1 . MET 247 247 50678 1 . LYS 248 248 50678 1 . SER 249 249 50678 1 . PRO 250 250 50678 1 . PHE 251 251 50678 1 . ASN 252 252 50678 1 . ASN 253 253 50678 1 . ARG 254 254 50678 1 . TRP 255 255 50678 1 . TYR 256 256 50678 1 . GLN 257 257 50678 1 . MET 258 258 50678 1 . GLY 259 259 50678 1 . ILE 260 260 50678 1 . VAL 261 261 50678 1 . SER 262 262 50678 1 . TRP 263 263 50678 1 . GLY 264 264 50678 1 . GLU 265 265 50678 1 . GLY 266 266 50678 1 . CYS 267 267 50678 1 . ASP 268 268 50678 1 . ARG 269 269 50678 1 . ASP 270 270 50678 1 . GLY 271 271 50678 1 . LYS 272 272 50678 1 . TYR 273 273 50678 1 . GLY 274 274 50678 1 . PHE 275 275 50678 1 . TYR 276 276 50678 1 . THR 277 277 50678 1 . HIS 278 278 50678 1 . VAL 279 279 50678 1 . PHE 280 280 50678 1 . ARG 281 281 50678 1 . LEU 282 282 50678 1 . LYS 283 283 50678 1 . LYS 284 284 50678 1 . TRP 285 285 50678 1 . ILE 286 286 50678 1 . GLN 287 287 50678 1 . LYS 288 288 50678 1 . VAL 289 289 50678 1 . ILE 290 290 50678 1 . ASP 291 291 50678 1 . GLN 292 292 50678 1 . PHE 293 293 50678 1 . GLY 294 294 50678 1 . GLU 295 295 50678 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 50678 _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 . . . . . . . . . . . . . 50678 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 50678 _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 BL21(DE3) pLysS . plasmid . . pET . . . 50678 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50678 _Sample.ID 1 _Sample.Name Thrombin-TM(EGF4-5-6) _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.12 M in phosphate buffer pH 6.5 100 mM NaCl' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 thrombin '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.12 . . molar . . . . 50678 1 2 D-Phe-Pro-Arg-chloromethylketone 'natural abundance' . . . . . . 0.12 . . molar . . . . 50678 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50678 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 50678 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'thrombin buffer' _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' 0.15 . M 50678 1 pH 6.5 . pH 50678 1 pressure 1 . atm 50678 1 temperature 298 . K 50678 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50678 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50678 1 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 50678 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50678 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Varian 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50678 _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 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50678 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50678 1 3 '3D 15N-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50678 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 50678 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect . . . . . . 50678 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 50678 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect . . . . . . 50678 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 50678 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'human thrombin' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HN(CO)CA' . . . 50678 1 2 '3D HNCA' . . . 50678 1 3 '3D 15N-separated NOESY' . . . 50678 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50678 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLY H H 1 8.60009 . . . . . . . . 3 GLY H . 50678 1 2 . 1 . 1 3 3 GLY CA C 13 44.921 . . . . . . . . 3 GLY CA . 50678 1 3 . 1 . 1 3 3 GLY N N 15 111.23524 . . . . . . . . 3 GLY N . 50678 1 4 . 1 . 1 4 4 SER H H 1 8.26978 . . . . . . . . 4 SER H . 50678 1 5 . 1 . 1 4 4 SER CA C 13 58.615 . . . . . . . . 4 SER CA . 50678 1 6 . 1 . 1 4 4 SER N N 15 117.64459 . . . . . . . . 4 SER N . 50678 1 7 . 1 . 1 5 5 GLY H H 1 8.34142 . . . . . . . . 5 GLY H . 50678 1 8 . 1 . 1 5 5 GLY CA C 13 45.33 . . . . . . . . 5 GLY CA . 50678 1 9 . 1 . 1 5 5 GLY N N 15 110.78382 . . . . . . . . 5 GLY N . 50678 1 10 . 1 . 1 6 6 GLU H H 1 8.22896 . . . . . . . . 6 GLU H . 50678 1 11 . 1 . 1 6 6 GLU CA C 13 57.051 . . . . . . . . 6 GLU CA . 50678 1 12 . 1 . 1 6 6 GLU N N 15 120.91379 . . . . . . . . 6 GLU N . 50678 1 13 . 1 . 1 7 7 ALA H H 1 8.36025 . . . . . . . . 7 ALA H . 50678 1 14 . 1 . 1 7 7 ALA CA C 13 53.592 . . . . . . . . 7 ALA CA . 50678 1 15 . 1 . 1 7 7 ALA N N 15 124.25745 . . . . . . . . 7 ALA N . 50678 1 16 . 1 . 1 8 8 ASP H H 1 8.25516 . . . . . . . . 8 ASP H . 50678 1 17 . 1 . 1 8 8 ASP CA C 13 52.897 . . . . . . . . 8 ASP CA . 50678 1 18 . 1 . 1 8 8 ASP N N 15 118.17862 . . . . . . . . 8 ASP N . 50678 1 19 . 1 . 1 9 9 CYS H H 1 7.73308 . . . . . . . . 9 CYS H . 50678 1 20 . 1 . 1 9 9 CYS CA C 13 54.945 . . . . . . . . 9 CYS CA . 50678 1 21 . 1 . 1 9 9 CYS N N 15 118.45165 . . . . . . . . 9 CYS N . 50678 1 22 . 1 . 1 10 10 GLY H H 1 9.14688 . . . . . . . . 10 GLY H . 50678 1 23 . 1 . 1 10 10 GLY CA C 13 47.803 . . . . . . . . 10 GLY CA . 50678 1 24 . 1 . 1 10 10 GLY N N 15 104.77926 . . . . . . . . 10 GLY N . 50678 1 25 . 1 . 1 11 11 LEU H H 1 7.17429 . . . . . . . . 11 LEU H . 50678 1 26 . 1 . 1 11 11 LEU CA C 13 52.502 . . . . . . . . 11 LEU CA . 50678 1 27 . 1 . 1 11 11 LEU N N 15 120.00967 . . . . . . . . 11 LEU N . 50678 1 28 . 1 . 1 12 12 ARG H H 1 8.72835 . . . . . . . . 12 ARG H . 50678 1 29 . 1 . 1 12 12 ARG CA C 13 54.159 . . . . . . . . 12 ARG CA . 50678 1 30 . 1 . 1 12 12 ARG N N 15 120.91016 . . . . . . . . 12 ARG N . 50678 1 31 . 1 . 1 14 14 LEU H H 1 7.79491 . . . . . . . . 14 LEU H . 50678 1 32 . 1 . 1 14 14 LEU CA C 13 53.927 . . . . . . . . 14 LEU CA . 50678 1 33 . 1 . 1 14 14 LEU N N 15 109.8229 . . . . . . . . 14 LEU N . 50678 1 34 . 1 . 1 15 15 PHE H H 1 7.06201 . . . . . . . . 15 PHE H . 50678 1 35 . 1 . 1 15 15 PHE CA C 13 58.752 . . . . . . . . 15 PHE CA . 50678 1 36 . 1 . 1 15 15 PHE N N 15 113.64696 . . . . . . . . 15 PHE N . 50678 1 37 . 1 . 1 16 16 GLU H H 1 8.9979 . . . . . . . . 16 GLU H . 50678 1 38 . 1 . 1 16 16 GLU CA C 13 63.021 . . . . . . . . 16 GLU CA . 50678 1 39 . 1 . 1 16 16 GLU N N 15 125.96862 . . . . . . . . 16 GLU N . 50678 1 40 . 1 . 1 17 17 LYS H H 1 7.72878 . . . . . . . . 17 LYS H . 50678 1 41 . 1 . 1 17 17 LYS CA C 13 58.355 . . . . . . . . 17 LYS CA . 50678 1 42 . 1 . 1 17 17 LYS N N 15 113.75761 . . . . . . . . 17 LYS N . 50678 1 43 . 1 . 1 18 18 LYS H H 1 7.17523 . . . . . . . . 18 LYS H . 50678 1 44 . 1 . 1 18 18 LYS CA C 13 54.713 . . . . . . . . 18 LYS CA . 50678 1 45 . 1 . 1 18 18 LYS N N 15 116.90848 . . . . . . . . 18 LYS N . 50678 1 46 . 1 . 1 19 19 SER H H 1 7.64123 . . . . . . . . 19 SER H . 50678 1 47 . 1 . 1 19 19 SER CA C 13 58.755 . . . . . . . . 19 SER CA . 50678 1 48 . 1 . 1 19 19 SER N N 15 112.48748 . . . . . . . . 19 SER N . 50678 1 49 . 1 . 1 20 20 LEU H H 1 7.82004 . . . . . . . . 20 LEU H . 50678 1 50 . 1 . 1 20 20 LEU CA C 13 52.778 . . . . . . . . 20 LEU CA . 50678 1 51 . 1 . 1 20 20 LEU N N 15 120.47018 . . . . . . . . 20 LEU N . 50678 1 52 . 1 . 1 21 21 GLU H H 1 8.41397 . . . . . . . . 21 GLU H . 50678 1 53 . 1 . 1 21 21 GLU CA C 13 54.426 . . . . . . . . 21 GLU CA . 50678 1 54 . 1 . 1 21 21 GLU N N 15 121.98693 . . . . . . . . 21 GLU N . 50678 1 55 . 1 . 1 22 22 ASP H H 1 9.70093 . . . . . . . . 22 ASP H . 50678 1 56 . 1 . 1 22 22 ASP CA C 13 53.137 . . . . . . . . 22 ASP CA . 50678 1 57 . 1 . 1 22 22 ASP N N 15 125.55595 . . . . . . . . 22 ASP N . 50678 1 58 . 1 . 1 23 23 LYS H H 1 9.99412 . . . . . . . . 23 LYS H . 50678 1 59 . 1 . 1 23 23 LYS CA C 13 59.179 . . . . . . . . 23 LYS CA . 50678 1 60 . 1 . 1 23 23 LYS N N 15 117.68293 . . . . . . . . 23 LYS N . 50678 1 61 . 1 . 1 24 24 THR H H 1 8.12566 . . . . . . . . 24 THR H . 50678 1 62 . 1 . 1 24 24 THR CA C 13 60.709 . . . . . . . . 24 THR CA . 50678 1 63 . 1 . 1 24 24 THR N N 15 104.7171 . . . . . . . . 24 THR N . 50678 1 64 . 1 . 1 25 25 GLU H H 1 8.04795 . . . . . . . . 25 GLU H . 50678 1 65 . 1 . 1 25 25 GLU CA C 13 59.74 . . . . . . . . 25 GLU CA . 50678 1 66 . 1 . 1 25 25 GLU N N 15 123.60511 . . . . . . . . 25 GLU N . 50678 1 67 . 1 . 1 26 26 ARG H H 1 8.89724 . . . . . . . . 26 ARG H . 50678 1 68 . 1 . 1 26 26 ARG CA C 13 58.631 . . . . . . . . 26 ARG CA . 50678 1 69 . 1 . 1 26 26 ARG N N 15 122.71084 . . . . . . . . 26 ARG N . 50678 1 70 . 1 . 1 27 27 GLU H H 1 7.54393 . . . . . . . . 27 GLU H . 50678 1 71 . 1 . 1 27 27 GLU CA C 13 58.026 . . . . . . . . 27 GLU CA . 50678 1 72 . 1 . 1 27 27 GLU N N 15 118.91294 . . . . . . . . 27 GLU N . 50678 1 73 . 1 . 1 28 28 LEU H H 1 7.04569 . . . . . . . . 28 LEU H . 50678 1 74 . 1 . 1 28 28 LEU CA C 13 57.429 . . . . . . . . 28 LEU CA . 50678 1 75 . 1 . 1 28 28 LEU N N 15 117.97736 . . . . . . . . 28 LEU N . 50678 1 76 . 1 . 1 29 29 LEU H H 1 7.15175 . . . . . . . . 29 LEU H . 50678 1 77 . 1 . 1 29 29 LEU CA C 13 57.084 . . . . . . . . 29 LEU CA . 50678 1 78 . 1 . 1 29 29 LEU N N 15 120.34059 . . . . . . . . 29 LEU N . 50678 1 79 . 1 . 1 30 30 GLU H H 1 8.35102 . . . . . . . . 30 GLU H . 50678 1 80 . 1 . 1 30 30 GLU CA C 13 57.75 . . . . . . . . 30 GLU CA . 50678 1 81 . 1 . 1 30 30 GLU N N 15 116.9936 . . . . . . . . 30 GLU N . 50678 1 82 . 1 . 1 31 31 SER H H 1 7.16815 . . . . . . . . 31 SER H . 50678 1 83 . 1 . 1 31 31 SER CA C 13 59.62 . . . . . . . . 31 SER CA . 50678 1 84 . 1 . 1 31 31 SER N N 15 115.20407 . . . . . . . . 31 SER N . 50678 1 85 . 1 . 1 32 32 TYR H H 1 6.5572 . . . . . . . . 32 TYR H . 50678 1 86 . 1 . 1 32 32 TYR CA C 13 53.309 . . . . . . . . 32 TYR CA . 50678 1 87 . 1 . 1 32 32 TYR N N 15 121.48369 . . . . . . . . 32 TYR N . 50678 1 88 . 1 . 1 33 33 ILE H H 1 7.12927 . . . . . . . . 33 ILE H . 50678 1 89 . 1 . 1 33 33 ILE CA C 13 60.942 . . . . . . . . 33 ILE CA . 50678 1 90 . 1 . 1 33 33 ILE N N 15 119.29418 . . . . . . . . 33 ILE N . 50678 1 91 . 1 . 1 34 34 ASP H H 1 8.27991 . . . . . . . . 34 ASP H . 50678 1 92 . 1 . 1 34 34 ASP CA C 13 54.212 . . . . . . . . 34 ASP CA . 50678 1 93 . 1 . 1 34 34 ASP N N 15 124.43677 . . . . . . . . 34 ASP N . 50678 1 94 . 1 . 1 35 35 GLY H H 1 8.34142 . . . . . . . . 35 GLY H . 50678 1 95 . 1 . 1 35 35 GLY CA C 13 45.33 . . . . . . . . 35 GLY CA . 50678 1 96 . 1 . 1 35 35 GLY N N 15 110.78382 . . . . . . . . 35 GLY N . 50678 1 97 . 1 . 1 36 36 ARG H H 1 7.75465 . . . . . . . . 36 ARG H . 50678 1 98 . 1 . 1 36 36 ARG CA C 13 57.142 . . . . . . . . 36 ARG CA . 50678 1 99 . 1 . 1 36 36 ARG N N 15 126.12436 . . . . . . . . 36 ARG N . 50678 1 100 . 1 . 1 38 38 VAL H H 1 10.04474 . . . . . . . . 38 VAL H . 50678 1 101 . 1 . 1 38 38 VAL CA C 13 60.231 . . . . . . . . 38 VAL CA . 50678 1 102 . 1 . 1 38 38 VAL N N 15 118.89065 . . . . . . . . 38 VAL N . 50678 1 103 . 1 . 1 39 39 GLU H H 1 9.30974 . . . . . . . . 39 GLU H . 50678 1 104 . 1 . 1 39 39 GLU CA C 13 57.083 . . . . . . . . 39 GLU CA . 50678 1 105 . 1 . 1 39 39 GLU N N 15 121.03438 . . . . . . . . 39 GLU N . 50678 1 106 . 1 . 1 40 40 GLY H H 1 7.82016 . . . . . . . . 40 GLY H . 50678 1 107 . 1 . 1 40 40 GLY CA C 13 43.816 . . . . . . . . 40 GLY CA . 50678 1 108 . 1 . 1 40 40 GLY N N 15 106.51639 . . . . . . . . 40 GLY N . 50678 1 109 . 1 . 1 41 41 SER H H 1 8.37136 . . . . . . . . 41 SER H . 50678 1 110 . 1 . 1 41 41 SER CA C 13 56.165 . . . . . . . . 41 SER CA . 50678 1 111 . 1 . 1 41 41 SER N N 15 112.86229 . . . . . . . . 41 SER N . 50678 1 112 . 1 . 1 42 42 ASP H H 1 8.36822 . . . . . . . . 42 ASP H . 50678 1 113 . 1 . 1 42 42 ASP CA C 13 54.456 . . . . . . . . 42 ASP CA . 50678 1 114 . 1 . 1 42 42 ASP N N 15 120.73103 . . . . . . . . 42 ASP N . 50678 1 115 . 1 . 1 43 43 ALA H H 1 8.92403 . . . . . . . . 43 ALA H . 50678 1 116 . 1 . 1 43 43 ALA CA C 13 51.174 . . . . . . . . 43 ALA CA . 50678 1 117 . 1 . 1 43 43 ALA N N 15 125.93134 . . . . . . . . 43 ALA N . 50678 1 118 . 1 . 1 44 44 GLU H H 1 7.26984 . . . . . . . . 44 GLU H . 50678 1 119 . 1 . 1 44 44 GLU CA C 13 55.717 . . . . . . . . 44 GLU CA . 50678 1 120 . 1 . 1 44 44 GLU N N 15 121.32176 . . . . . . . . 44 GLU N . 50678 1 121 . 1 . 1 45 45 ILE H H 1 8.5486 . . . . . . . . 45 ILE H . 50678 1 122 . 1 . 1 45 45 ILE CA C 13 62.129 . . . . . . . . 45 ILE CA . 50678 1 123 . 1 . 1 45 45 ILE N N 15 124.91541 . . . . . . . . 45 ILE N . 50678 1 124 . 1 . 1 46 46 GLY H H 1 9.03696 . . . . . . . . 46 GLY H . 50678 1 125 . 1 . 1 46 46 GLY CA C 13 45.131 . . . . . . . . 46 GLY CA . 50678 1 126 . 1 . 1 46 46 GLY N N 15 113.35576 . . . . . . . . 46 GLY N . 50678 1 127 . 1 . 1 47 47 MET H H 1 7.57296 . . . . . . . . 47 MET H . 50678 1 128 . 1 . 1 47 47 MET CA C 13 56.342 . . . . . . . . 47 MET CA . 50678 1 129 . 1 . 1 47 47 MET N N 15 117.21585 . . . . . . . . 47 MET N . 50678 1 130 . 1 . 1 48 48 SER H H 1 8.93434 . . . . . . . . 48 SER H . 50678 1 131 . 1 . 1 48 48 SER CA C 13 59.531 . . . . . . . . 48 SER CA . 50678 1 132 . 1 . 1 48 48 SER N N 15 114.66965 . . . . . . . . 48 SER N . 50678 1 133 . 1 . 1 50 50 TRP H H 1 5.86982 . . . . . . . . 50 TRP H . 50678 1 134 . 1 . 1 50 50 TRP CA C 13 54.056 . . . . . . . . 50 TRP CA . 50678 1 135 . 1 . 1 50 50 TRP N N 15 118.46044 . . . . . . . . 50 TRP N . 50678 1 136 . 1 . 1 64 64 CYS H H 1 7.70936 . . . . . . . . 64 CYS H . 50678 1 137 . 1 . 1 64 64 CYS CA C 13 55.936 . . . . . . . . 64 CYS CA . 50678 1 138 . 1 . 1 64 64 CYS N N 15 117.05511 . . . . . . . . 64 CYS N . 50678 1 139 . 1 . 1 65 65 GLY H H 1 9.00962 . . . . . . . . 65 GLY H . 50678 1 140 . 1 . 1 65 65 GLY CA C 13 43.203 . . . . . . . . 65 GLY CA . 50678 1 141 . 1 . 1 65 65 GLY N N 15 106.48238 . . . . . . . . 65 GLY N . 50678 1 142 . 1 . 1 66 66 ALA H H 1 7.86401 . . . . . . . . 66 ALA H . 50678 1 143 . 1 . 1 66 66 ALA CA C 13 50.926 . . . . . . . . 66 ALA CA . 50678 1 144 . 1 . 1 66 66 ALA N N 15 115.97558 . . . . . . . . 66 ALA N . 50678 1 145 . 1 . 1 68 68 LEU H H 1 9.42306 . . . . . . . . 68 LEU H . 50678 1 146 . 1 . 1 68 68 LEU CA C 13 54.316 . . . . . . . . 68 LEU CA . 50678 1 147 . 1 . 1 68 68 LEU N N 15 126.39384 . . . . . . . . 68 LEU N . 50678 1 148 . 1 . 1 69 69 ILE H H 1 8.15678 . . . . . . . . 69 ILE H . 50678 1 149 . 1 . 1 69 69 ILE CA C 13 60.859 . . . . . . . . 69 ILE CA . 50678 1 150 . 1 . 1 69 69 ILE N N 15 117.94565 . . . . . . . . 69 ILE N . 50678 1 151 . 1 . 1 70 70 SER H H 1 8.3947 . . . . . . . . 70 SER H . 50678 1 152 . 1 . 1 70 70 SER CA C 13 57.216 . . . . . . . . 70 SER CA . 50678 1 153 . 1 . 1 70 70 SER N N 15 116.72537 . . . . . . . . 70 SER N . 50678 1 154 . 1 . 1 71 71 ASP H H 1 8.86558 . . . . . . . . 71 ASP H . 50678 1 155 . 1 . 1 71 71 ASP CA C 13 55.439 . . . . . . . . 71 ASP CA . 50678 1 156 . 1 . 1 71 71 ASP N N 15 115.9972 . . . . . . . . 71 ASP N . 50678 1 157 . 1 . 1 72 72 ARG H H 1 7.82536 . . . . . . . . 72 ARG H . 50678 1 158 . 1 . 1 72 72 ARG CA C 13 53.918 . . . . . . . . 72 ARG CA . 50678 1 159 . 1 . 1 72 72 ARG N N 15 114.2126 . . . . . . . . 72 ARG N . 50678 1 160 . 1 . 1 73 73 TRP H H 1 7.13592 . . . . . . . . 73 TRP H . 50678 1 161 . 1 . 1 73 73 TRP CA C 13 56.397 . . . . . . . . 73 TRP CA . 50678 1 162 . 1 . 1 73 73 TRP N N 15 118.76419 . . . . . . . . 73 TRP N . 50678 1 163 . 1 . 1 74 74 VAL H H 1 9.09803 . . . . . . . . 74 VAL H . 50678 1 164 . 1 . 1 74 74 VAL CA C 13 59.189 . . . . . . . . 74 VAL CA . 50678 1 165 . 1 . 1 74 74 VAL N N 15 121.89858 . . . . . . . . 74 VAL N . 50678 1 166 . 1 . 1 75 75 LEU H H 1 9.56652 . . . . . . . . 75 LEU H . 50678 1 167 . 1 . 1 75 75 LEU CA C 13 53.348 . . . . . . . . 75 LEU CA . 50678 1 168 . 1 . 1 75 75 LEU N N 15 129.8509 . . . . . . . . 75 LEU N . 50678 1 169 . 1 . 1 76 76 THR H H 1 9.01627 . . . . . . . . 76 THR H . 50678 1 170 . 1 . 1 76 76 THR CA C 13 59.773 . . . . . . . . 76 THR CA . 50678 1 171 . 1 . 1 76 76 THR N N 15 121.50739 . . . . . . . . 76 THR N . 50678 1 172 . 1 . 1 77 77 ALA H H 1 8.09011 . . . . . . . . 77 ALA H . 50678 1 173 . 1 . 1 77 77 ALA CA C 13 50.468 . . . . . . . . 77 ALA CA . 50678 1 174 . 1 . 1 77 77 ALA N N 15 122.83701 . . . . . . . . 77 ALA N . 50678 1 175 . 1 . 1 78 78 ALA H H 1 6.55494 . . . . . . . . 78 ALA H . 50678 1 176 . 1 . 1 78 78 ALA CA C 13 55.465 . . . . . . . . 78 ALA CA . 50678 1 177 . 1 . 1 78 78 ALA N N 15 127.84054 . . . . . . . . 78 ALA N . 50678 1 178 . 1 . 1 79 79 HIS H H 1 10.44168 . . . . . . . . 79 HIS H . 50678 1 179 . 1 . 1 79 79 HIS N N 15 117.70912 . . . . . . . . 79 HIS N . 50678 1 180 . 1 . 1 80 80 CYS H H 1 6.72606 . . . . . . . . 80 CYS H . 50678 1 181 . 1 . 1 80 80 CYS CA C 13 54.487 . . . . . . . . 80 CYS CA . 50678 1 182 . 1 . 1 80 80 CYS N N 15 116.68813 . . . . . . . . 80 CYS N . 50678 1 183 . 1 . 1 81 81 LEU H H 1 7.39 . . . . . . . . 81 LEU H . 50678 1 184 . 1 . 1 81 81 LEU CA C 13 54.83 . . . . . . . . 81 LEU CA . 50678 1 185 . 1 . 1 81 81 LEU N N 15 116.451 . . . . . . . . 81 LEU N . 50678 1 186 . 1 . 1 82 82 LEU H H 1 8.0959 . . . . . . . . 82 LEU H . 50678 1 187 . 1 . 1 82 82 LEU CA C 13 53.54 . . . . . . . . 82 LEU CA . 50678 1 188 . 1 . 1 82 82 LEU N N 15 120.30991 . . . . . . . . 82 LEU N . 50678 1 189 . 1 . 1 83 83 TYR H H 1 9.22695 . . . . . . . . 83 TYR H . 50678 1 190 . 1 . 1 83 83 TYR CA C 13 57.116 . . . . . . . . 83 TYR CA . 50678 1 191 . 1 . 1 83 83 TYR N N 15 125.48659 . . . . . . . . 83 TYR N . 50678 1 192 . 1 . 1 86 86 TRP H H 1 7.062 . . . . . . . . 86 TRP H . 50678 1 193 . 1 . 1 86 86 TRP CA C 13 52.997 . . . . . . . . 86 TRP CA . 50678 1 194 . 1 . 1 86 86 TRP N N 15 113.647 . . . . . . . . 86 TRP N . 50678 1 195 . 1 . 1 87 87 ASP H H 1 8.47042 . . . . . . . . 87 ASP H . 50678 1 196 . 1 . 1 87 87 ASP CA C 13 54.869 . . . . . . . . 87 ASP CA . 50678 1 197 . 1 . 1 87 87 ASP N N 15 118.86783 . . . . . . . . 87 ASP N . 50678 1 198 . 1 . 1 88 88 LYS H H 1 6.64 . . . . . . . . 88 LYS H . 50678 1 199 . 1 . 1 88 88 LYS N N 15 115.806 . . . . . . . . 88 LYS N . 50678 1 200 . 1 . 1 89 89 ASN H H 1 8.16033 . . . . . . . . 89 ASN H . 50678 1 201 . 1 . 1 89 89 ASN CA C 13 52.396 . . . . . . . . 89 ASN CA . 50678 1 202 . 1 . 1 89 89 ASN N N 15 128.51167 . . . . . . . . 89 ASN N . 50678 1 203 . 1 . 1 90 90 PHE H H 1 8.414 . . . . . . . . 90 PHE H . 50678 1 204 . 1 . 1 90 90 PHE CA C 13 57.62 . . . . . . . . 90 PHE CA . 50678 1 205 . 1 . 1 90 90 PHE N N 15 121.987 . . . . . . . . 90 PHE N . 50678 1 206 . 1 . 1 91 91 THR H H 1 9.17628 . . . . . . . . 91 THR H . 50678 1 207 . 1 . 1 91 91 THR CA C 13 59.43 . . . . . . . . 91 THR CA . 50678 1 208 . 1 . 1 91 91 THR N N 15 111.67661 . . . . . . . . 91 THR N . 50678 1 209 . 1 . 1 92 92 GLU H H 1 10.014 . . . . . . . . 92 GLU H . 50678 1 210 . 1 . 1 92 92 GLU N N 15 118.798 . . . . . . . . 92 GLU N . 50678 1 211 . 1 . 1 93 93 ASN H H 1 8.021 . . . . . . . . 93 ASN H . 50678 1 212 . 1 . 1 93 93 ASN CA C 13 54.179 . . . . . . . . 93 ASN CA . 50678 1 213 . 1 . 1 93 93 ASN N N 15 115.094 . . . . . . . . 93 ASN N . 50678 1 214 . 1 . 1 94 94 ASP H H 1 7.80087 . . . . . . . . 94 ASP H . 50678 1 215 . 1 . 1 94 94 ASP CA C 13 55.431 . . . . . . . . 94 ASP CA . 50678 1 216 . 1 . 1 94 94 ASP N N 15 116.30327 . . . . . . . . 94 ASP N . 50678 1 217 . 1 . 1 95 95 LEU H H 1 6.738 . . . . . . . . 95 LEU H . 50678 1 218 . 1 . 1 95 95 LEU CA C 13 53.493 . . . . . . . . 95 LEU CA . 50678 1 219 . 1 . 1 95 95 LEU N N 15 118.31 . . . . . . . . 95 LEU N . 50678 1 220 . 1 . 1 96 96 LEU H H 1 8.9 . . . . . . . . 96 LEU H . 50678 1 221 . 1 . 1 96 96 LEU CA C 13 54.361 . . . . . . . . 96 LEU CA . 50678 1 222 . 1 . 1 96 96 LEU N N 15 117.351 . . . . . . . . 96 LEU N . 50678 1 223 . 1 . 1 114 114 ILE H H 1 8.49701 . . . . . . . . 114 ILE H . 50678 1 224 . 1 . 1 114 114 ILE CA C 13 59.879 . . . . . . . . 114 ILE CA . 50678 1 225 . 1 . 1 114 114 ILE N N 15 123.98919 . . . . . . . . 114 ILE N . 50678 1 226 . 1 . 1 115 115 SER H H 1 8.84342 . . . . . . . . 115 SER H . 50678 1 227 . 1 . 1 115 115 SER CA C 13 56.77 . . . . . . . . 115 SER CA . 50678 1 228 . 1 . 1 115 115 SER N N 15 120.84911 . . . . . . . . 115 SER N . 50678 1 229 . 1 . 1 116 116 MET H H 1 8.72013 . . . . . . . . 116 MET H . 50678 1 230 . 1 . 1 116 116 MET CA C 13 53.988 . . . . . . . . 116 MET CA . 50678 1 231 . 1 . 1 116 116 MET N N 15 123.06954 . . . . . . . . 116 MET N . 50678 1 232 . 1 . 1 117 117 LEU H H 1 9.40808 . . . . . . . . 117 LEU H . 50678 1 233 . 1 . 1 117 117 LEU N N 15 53.789 . . . . . . . . 117 LEU N . 50678 1 234 . 1 . 1 118 118 GLU H H 1 9.20337 . . . . . . . . 118 GLU H . 50678 1 235 . 1 . 1 118 118 GLU CA C 13 56.477 . . . . . . . . 118 GLU CA . 50678 1 236 . 1 . 1 118 118 GLU N N 15 122.33759 . . . . . . . . 118 GLU N . 50678 1 237 . 1 . 1 119 119 LYS H H 1 6.98916 . . . . . . . . 119 LYS H . 50678 1 238 . 1 . 1 119 119 LYS N N 15 114.33436 . . . . . . . . 119 LYS N . 50678 1 239 . 1 . 1 122 122 ILE H H 1 8.94528 . . . . . . . . 122 ILE H . 50678 1 240 . 1 . 1 122 122 ILE CA C 13 59.808 . . . . . . . . 122 ILE CA . 50678 1 241 . 1 . 1 122 122 ILE N N 15 125.5706 . . . . . . . . 122 ILE N . 50678 1 242 . 1 . 1 123 123 HIS H H 1 6.94038 . . . . . . . . 123 HIS H . 50678 1 243 . 1 . 1 123 123 HIS CA C 13 57.287 . . . . . . . . 123 HIS CA . 50678 1 244 . 1 . 1 123 123 HIS N N 15 130.01183 . . . . . . . . 123 HIS N . 50678 1 245 . 1 . 1 125 125 ARG H H 1 11.12438 . . . . . . . . 125 ARG H . 50678 1 246 . 1 . 1 125 125 ARG CA C 13 53.758 . . . . . . . . 125 ARG CA . 50678 1 247 . 1 . 1 125 125 ARG N N 15 121.07046 . . . . . . . . 125 ARG N . 50678 1 248 . 1 . 1 126 126 TYR H H 1 7.57101 . . . . . . . . 126 TYR H . 50678 1 249 . 1 . 1 126 126 TYR CA C 13 56.932 . . . . . . . . 126 TYR CA . 50678 1 250 . 1 . 1 126 126 TYR N N 15 124.43891 . . . . . . . . 126 TYR N . 50678 1 251 . 1 . 1 127 127 ASN H H 1 8.844 . . . . . . . . 127 ASN H . 50678 1 252 . 1 . 1 127 127 ASN CA C 13 50.274 . . . . . . . . 127 ASN CA . 50678 1 253 . 1 . 1 127 127 ASN N N 15 131.408 . . . . . . . . 127 ASN N . 50678 1 254 . 1 . 1 128 128 TRP H H 1 6.36653 . . . . . . . . 128 TRP H . 50678 1 255 . 1 . 1 128 128 TRP CA C 13 56.003 . . . . . . . . 128 TRP CA . 50678 1 256 . 1 . 1 128 128 TRP N N 15 119.55937 . . . . . . . . 128 TRP N . 50678 1 257 . 1 . 1 129 129 ARG H H 1 6.77637 . . . . . . . . 129 ARG H . 50678 1 258 . 1 . 1 129 129 ARG CA C 13 58.11 . . . . . . . . 129 ARG CA . 50678 1 259 . 1 . 1 129 129 ARG N N 15 121.43453 . . . . . . . . 129 ARG N . 50678 1 260 . 1 . 1 133 133 ASP H H 1 7.31 . . . . . . . . 133 ASP H . 50678 1 261 . 1 . 1 133 133 ASP CA C 13 54.934 . . . . . . . . 133 ASP CA . 50678 1 262 . 1 . 1 133 133 ASP N N 15 117.563 . . . . . . . . 133 ASP N . 50678 1 263 . 1 . 1 134 134 ARG H H 1 8.39456 . . . . . . . . 134 ARG H . 50678 1 264 . 1 . 1 134 134 ARG CA C 13 57.362 . . . . . . . . 134 ARG CA . 50678 1 265 . 1 . 1 134 134 ARG N N 15 119.62621 . . . . . . . . 134 ARG N . 50678 1 266 . 1 . 1 135 135 ASP H H 1 7.06201 . . . . . . . . 135 ASP H . 50678 1 267 . 1 . 1 135 135 ASP CA C 13 52.964 . . . . . . . . 135 ASP CA . 50678 1 268 . 1 . 1 135 135 ASP N N 15 113.64696 . . . . . . . . 135 ASP N . 50678 1 269 . 1 . 1 136 136 ILE H H 1 8.10637 . . . . . . . . 136 ILE H . 50678 1 270 . 1 . 1 136 136 ILE CA C 13 60.321 . . . . . . . . 136 ILE CA . 50678 1 271 . 1 . 1 136 136 ILE N N 15 125.88025 . . . . . . . . 136 ILE N . 50678 1 272 . 1 . 1 137 137 ALA H H 1 8.36229 . . . . . . . . 137 ALA H . 50678 1 273 . 1 . 1 137 137 ALA CA C 13 50.386 . . . . . . . . 137 ALA CA . 50678 1 274 . 1 . 1 137 137 ALA N N 15 127.42443 . . . . . . . . 137 ALA N . 50678 1 275 . 1 . 1 138 138 LEU H H 1 9.42207 . . . . . . . . 138 LEU H . 50678 1 276 . 1 . 1 138 138 LEU CA C 13 52.471 . . . . . . . . 138 LEU CA . 50678 1 277 . 1 . 1 138 138 LEU N N 15 120.87591 . . . . . . . . 138 LEU N . 50678 1 278 . 1 . 1 139 139 MET H H 1 9.6228 . . . . . . . . 139 MET H . 50678 1 279 . 1 . 1 139 139 MET CA C 13 53.733 . . . . . . . . 139 MET CA . 50678 1 280 . 1 . 1 139 139 MET N N 15 118.37853 . . . . . . . . 139 MET N . 50678 1 281 . 1 . 1 140 140 LYS H H 1 8.6618 . . . . . . . . 140 LYS H . 50678 1 282 . 1 . 1 140 140 LYS CA C 13 53.581 . . . . . . . . 140 LYS CA . 50678 1 283 . 1 . 1 140 140 LYS N N 15 126.24707 . . . . . . . . 140 LYS N . 50678 1 284 . 1 . 1 141 141 LEU H H 1 8.74063 . . . . . . . . 141 LEU H . 50678 1 285 . 1 . 1 141 141 LEU CA C 13 53.601 . . . . . . . . 141 LEU CA . 50678 1 286 . 1 . 1 141 141 LEU N N 15 126.20308 . . . . . . . . 141 LEU N . 50678 1 287 . 1 . 1 142 142 LYS H H 1 8.03845 . . . . . . . . 142 LYS H . 50678 1 288 . 1 . 1 142 142 LYS CA C 13 58.665 . . . . . . . . 142 LYS CA . 50678 1 289 . 1 . 1 142 142 LYS N N 15 120.79517 . . . . . . . . 142 LYS N . 50678 1 290 . 1 . 1 143 143 LYS H H 1 7.34932 . . . . . . . . 143 LYS H . 50678 1 291 . 1 . 1 143 143 LYS CA C 13 52.143 . . . . . . . . 143 LYS CA . 50678 1 292 . 1 . 1 143 143 LYS N N 15 115.361 . . . . . . . . 143 LYS N . 50678 1 293 . 1 . 1 145 145 VAL H H 1 8.76597 . . . . . . . . 145 VAL H . 50678 1 294 . 1 . 1 145 145 VAL CA C 13 59.232 . . . . . . . . 145 VAL CA . 50678 1 295 . 1 . 1 145 145 VAL N N 15 122.12346 . . . . . . . . 145 VAL N . 50678 1 296 . 1 . 1 146 146 ALA H H 1 7.93828 . . . . . . . . 146 ALA H . 50678 1 297 . 1 . 1 146 146 ALA CA C 13 50.574 . . . . . . . . 146 ALA CA . 50678 1 298 . 1 . 1 146 146 ALA N N 15 127.49546 . . . . . . . . 146 ALA N . 50678 1 299 . 1 . 1 147 147 PHE H H 1 7.88406 . . . . . . . . 147 PHE H . 50678 1 300 . 1 . 1 147 147 PHE CA C 13 54.132 . . . . . . . . 147 PHE CA . 50678 1 301 . 1 . 1 147 147 PHE N N 15 122.31415 . . . . . . . . 147 PHE N . 50678 1 302 . 1 . 1 148 148 SER H H 1 9.77755 . . . . . . . . 148 SER H . 50678 1 303 . 1 . 1 148 148 SER CA C 13 56.713 . . . . . . . . 148 SER CA . 50678 1 304 . 1 . 1 148 148 SER N N 15 118.7838 . . . . . . . . 148 SER N . 50678 1 305 . 1 . 1 149 149 ASP H H 1 8.63135 . . . . . . . . 149 ASP H . 50678 1 306 . 1 . 1 149 149 ASP CA C 13 52.186 . . . . . . . . 149 ASP CA . 50678 1 307 . 1 . 1 149 149 ASP N N 15 119.34993 . . . . . . . . 149 ASP N . 50678 1 308 . 1 . 1 150 150 TYR H H 1 7.74722 . . . . . . . . 150 TYR H . 50678 1 309 . 1 . 1 150 150 TYR CA C 13 55.794 . . . . . . . . 150 TYR CA . 50678 1 310 . 1 . 1 150 150 TYR N N 15 113.07878 . . . . . . . . 150 TYR N . 50678 1 311 . 1 . 1 151 151 ILE H H 1 6.94118 . . . . . . . . 151 ILE H . 50678 1 312 . 1 . 1 151 151 ILE CA C 13 60.885 . . . . . . . . 151 ILE CA . 50678 1 313 . 1 . 1 151 151 ILE N N 15 119.01419 . . . . . . . . 151 ILE N . 50678 1 314 . 1 . 1 152 152 HIS H H 1 7.48562 . . . . . . . . 152 HIS H . 50678 1 315 . 1 . 1 152 152 HIS CA C 13 54.647 . . . . . . . . 152 HIS CA . 50678 1 316 . 1 . 1 152 152 HIS N N 15 126.09498 . . . . . . . . 152 HIS N . 50678 1 317 . 1 . 1 154 154 VAL H H 1 8.03084 . . . . . . . . 154 VAL H . 50678 1 318 . 1 . 1 154 154 VAL CA C 13 59.705 . . . . . . . . 154 VAL CA . 50678 1 319 . 1 . 1 154 154 VAL N N 15 122.88166 . . . . . . . . 154 VAL N . 50678 1 320 . 1 . 1 155 155 CYS H H 1 6.74872 . . . . . . . . 155 CYS H . 50678 1 321 . 1 . 1 155 155 CYS CA C 13 53.435 . . . . . . . . 155 CYS CA . 50678 1 322 . 1 . 1 155 155 CYS N N 15 119.94307 . . . . . . . . 155 CYS N . 50678 1 323 . 1 . 1 156 156 LEU H H 1 9.2169 . . . . . . . . 156 LEU H . 50678 1 324 . 1 . 1 156 156 LEU CA C 13 51.337 . . . . . . . . 156 LEU CA . 50678 1 325 . 1 . 1 156 156 LEU N N 15 121.91348 . . . . . . . . 156 LEU N . 50678 1 326 . 1 . 1 158 158 ASP H H 1 7.02595 . . . . . . . . 158 ASP H . 50678 1 327 . 1 . 1 158 158 ASP CA C 13 51.188 . . . . . . . . 158 ASP CA . 50678 1 328 . 1 . 1 158 158 ASP N N 15 117.99957 . . . . . . . . 158 ASP N . 50678 1 329 . 1 . 1 159 159 ARG H H 1 8.55398 . . . . . . . . 159 ARG H . 50678 1 330 . 1 . 1 159 159 ARG CA C 13 59.297 . . . . . . . . 159 ARG CA . 50678 1 331 . 1 . 1 159 159 ARG N N 15 120.71387 . . . . . . . . 159 ARG N . 50678 1 332 . 1 . 1 160 160 GLU H H 1 8.40577 . . . . . . . . 160 GLU H . 50678 1 333 . 1 . 1 160 160 GLU CA C 13 50.054 . . . . . . . . 160 GLU CA . 50678 1 334 . 1 . 1 160 160 GLU N N 15 119.24331 . . . . . . . . 160 GLU N . 50678 1 335 . 1 . 1 161 161 THR H H 1 7.86331 . . . . . . . . 161 THR H . 50678 1 336 . 1 . 1 161 161 THR CA C 13 66.588 . . . . . . . . 161 THR CA . 50678 1 337 . 1 . 1 161 161 THR N N 15 119.27531 . . . . . . . . 161 THR N . 50678 1 338 . 1 . 1 162 162 ALA H H 1 7.76266 . . . . . . . . 162 ALA H . 50678 1 339 . 1 . 1 162 162 ALA CA C 13 54.883 . . . . . . . . 162 ALA CA . 50678 1 340 . 1 . 1 162 162 ALA N N 15 121.65765 . . . . . . . . 162 ALA N . 50678 1 341 . 1 . 1 163 163 ALA H H 1 7.78127 . . . . . . . . 163 ALA H . 50678 1 342 . 1 . 1 163 163 ALA CA C 13 53.88 . . . . . . . . 163 ALA CA . 50678 1 343 . 1 . 1 163 163 ALA N N 15 118.69994 . . . . . . . . 163 ALA N . 50678 1 344 . 1 . 1 164 164 SER H H 1 7.57404 . . . . . . . . 164 SER H . 50678 1 345 . 1 . 1 164 164 SER CA C 13 60.743 . . . . . . . . 164 SER CA . 50678 1 346 . 1 . 1 164 164 SER N N 15 110.95712 . . . . . . . . 164 SER N . 50678 1 347 . 1 . 1 165 165 LEU H H 1 7.56572 . . . . . . . . 165 LEU H . 50678 1 348 . 1 . 1 165 165 LEU CA C 13 55.132 . . . . . . . . 165 LEU CA . 50678 1 349 . 1 . 1 165 165 LEU N N 15 116.28523 . . . . . . . . 165 LEU N . 50678 1 350 . 1 . 1 166 166 LEU H H 1 7.13592 . . . . . . . . 166 LEU H . 50678 1 351 . 1 . 1 166 166 LEU CA C 13 52.746 . . . . . . . . 166 LEU CA . 50678 1 352 . 1 . 1 166 166 LEU N N 15 118.76419 . . . . . . . . 166 LEU N . 50678 1 353 . 1 . 1 167 167 GLN H H 1 7.26294 . . . . . . . . 167 GLN H . 50678 1 354 . 1 . 1 167 167 GLN CA C 13 52.762 . . . . . . . . 167 GLN CA . 50678 1 355 . 1 . 1 167 167 GLN N N 15 122.98534 . . . . . . . . 167 GLN N . 50678 1 356 . 1 . 1 168 168 ALA H H 1 8.27119 . . . . . . . . 168 ALA H . 50678 1 357 . 1 . 1 168 168 ALA CA C 13 52.854 . . . . . . . . 168 ALA CA . 50678 1 358 . 1 . 1 168 168 ALA N N 15 123.22184 . . . . . . . . 168 ALA N . 50678 1 359 . 1 . 1 169 169 GLY H H 1 8.97672 . . . . . . . . 169 GLY H . 50678 1 360 . 1 . 1 169 169 GLY CA C 13 44.715 . . . . . . . . 169 GLY CA . 50678 1 361 . 1 . 1 169 169 GLY N N 15 111.34666 . . . . . . . . 169 GLY N . 50678 1 362 . 1 . 1 170 170 TYR H H 1 8.07082 . . . . . . . . 170 TYR H . 50678 1 363 . 1 . 1 170 170 TYR CA C 13 55.847 . . . . . . . . 170 TYR CA . 50678 1 364 . 1 . 1 170 170 TYR N N 15 124.07517 . . . . . . . . 170 TYR N . 50678 1 365 . 1 . 1 171 171 LYS H H 1 8.93869 . . . . . . . . 171 LYS H . 50678 1 366 . 1 . 1 171 171 LYS CA C 13 55.716 . . . . . . . . 171 LYS CA . 50678 1 367 . 1 . 1 171 171 LYS N N 15 119.79443 . . . . . . . . 171 LYS N . 50678 1 368 . 1 . 1 172 172 GLY H H 1 8.42775 . . . . . . . . 172 GLY H . 50678 1 369 . 1 . 1 172 172 GLY CA C 13 43.491 . . . . . . . . 172 GLY CA . 50678 1 370 . 1 . 1 172 172 GLY N N 15 107.60657 . . . . . . . . 172 GLY N . 50678 1 371 . 1 . 1 173 173 ARG H H 1 8.59875 . . . . . . . . 173 ARG H . 50678 1 372 . 1 . 1 173 173 ARG CA C 13 54.015 . . . . . . . . 173 ARG CA . 50678 1 373 . 1 . 1 173 173 ARG N N 15 120.06997 . . . . . . . . 173 ARG N . 50678 1 374 . 1 . 1 174 174 VAL H H 1 9.27319 . . . . . . . . 174 VAL H . 50678 1 375 . 1 . 1 174 174 VAL CA C 13 60.784 . . . . . . . . 174 VAL CA . 50678 1 376 . 1 . 1 174 174 VAL N N 15 128.99063 . . . . . . . . 174 VAL N . 50678 1 377 . 1 . 1 187 187 ASN H H 1 8.2612 . . . . . . . . 187 ASN H . 50678 1 378 . 1 . 1 187 187 ASN CA C 13 53.837 . . . . . . . . 187 ASN CA . 50678 1 379 . 1 . 1 187 187 ASN N N 15 115.91073 . . . . . . . . 187 ASN N . 50678 1 380 . 1 . 1 188 188 VAL H H 1 7.68282 . . . . . . . . 188 VAL H . 50678 1 381 . 1 . 1 188 188 VAL CA C 13 62.092 . . . . . . . . 188 VAL CA . 50678 1 382 . 1 . 1 188 188 VAL N N 15 118.94927 . . . . . . . . 188 VAL N . 50678 1 383 . 1 . 1 189 189 GLY H H 1 8.33524 . . . . . . . . 189 GLY H . 50678 1 384 . 1 . 1 189 189 GLY CA C 13 44.737 . . . . . . . . 189 GLY CA . 50678 1 385 . 1 . 1 189 189 GLY N N 15 112.15476 . . . . . . . . 189 GLY N . 50678 1 386 . 1 . 1 190 190 LYS H H 1 7.96661 . . . . . . . . 190 LYS H . 50678 1 387 . 1 . 1 190 190 LYS CA C 13 55.304 . . . . . . . . 190 LYS CA . 50678 1 388 . 1 . 1 190 190 LYS N N 15 119.69879 . . . . . . . . 190 LYS N . 50678 1 389 . 1 . 1 191 191 GLY H H 1 7.86588 . . . . . . . . 191 GLY H . 50678 1 390 . 1 . 1 191 191 GLY CA C 13 44.776 . . . . . . . . 191 GLY CA . 50678 1 391 . 1 . 1 191 191 GLY N N 15 108.64462 . . . . . . . . 191 GLY N . 50678 1 392 . 1 . 1 198 198 VAL H H 1 8.87522 . . . . . . . . 198 VAL H . 50678 1 393 . 1 . 1 198 198 VAL CA C 13 58.474 . . . . . . . . 198 VAL CA . 50678 1 394 . 1 . 1 198 198 VAL N N 15 118.43472 . . . . . . . . 198 VAL N . 50678 1 395 . 1 . 1 199 199 VAL H H 1 8.78843 . . . . . . . . 199 VAL H . 50678 1 396 . 1 . 1 199 199 VAL CA C 13 60.5938 . . . . . . . . 199 VAL CA . 50678 1 397 . 1 . 1 199 199 VAL N N 15 126.46992 . . . . . . . . 199 VAL N . 50678 1 398 . 1 . 1 200 200 ASN H H 1 8.51176 . . . . . . . . 200 ASN H . 50678 1 399 . 1 . 1 200 200 ASN CA C 13 50.938 . . . . . . . . 200 ASN CA . 50678 1 400 . 1 . 1 200 200 ASN N N 15 126.17766 . . . . . . . . 200 ASN N . 50678 1 401 . 1 . 1 201 201 LEU H H 1 8.92976 . . . . . . . . 201 LEU H . 50678 1 402 . 1 . 1 201 201 LEU CA C 13 55.36 . . . . . . . . 201 LEU CA . 50678 1 403 . 1 . 1 201 201 LEU N N 15 121.83853 . . . . . . . . 201 LEU N . 50678 1 404 . 1 . 1 203 203 ILE H H 1 8.62976 . . . . . . . . 203 ILE H . 50678 1 405 . 1 . 1 203 203 ILE CA C 13 62.229 . . . . . . . . 203 ILE CA . 50678 1 406 . 1 . 1 203 203 ILE N N 15 122.48569 . . . . . . . . 203 ILE N . 50678 1 407 . 1 . 1 204 204 VAL H H 1 7.98883 . . . . . . . . 204 VAL H . 50678 1 408 . 1 . 1 204 204 VAL CA C 13 61.661 . . . . . . . . 204 VAL CA . 50678 1 409 . 1 . 1 204 204 VAL N N 15 133.96411 . . . . . . . . 204 VAL N . 50678 1 410 . 1 . 1 205 205 GLU H H 1 9.52331 . . . . . . . . 205 GLU H . 50678 1 411 . 1 . 1 205 205 GLU CA C 13 56.913 . . . . . . . . 205 GLU CA . 50678 1 412 . 1 . 1 205 205 GLU N N 15 126.40191 . . . . . . . . 205 GLU N . 50678 1 413 . 1 . 1 206 206 ARG H H 1 8.86382 . . . . . . . . 206 ARG H . 50678 1 414 . 1 . 1 206 206 ARG CA C 13 56.95 . . . . . . . . 206 ARG CA . 50678 1 415 . 1 . 1 206 206 ARG N N 15 124.57586 . . . . . . . . 206 ARG N . 50678 1 416 . 1 . 1 208 208 VAL H H 1 6.67174 . . . . . . . . 208 VAL H . 50678 1 417 . 1 . 1 208 208 VAL CA C 13 64.916 . . . . . . . . 208 VAL CA . 50678 1 418 . 1 . 1 208 208 VAL N N 15 117.46191 . . . . . . . . 208 VAL N . 50678 1 419 . 1 . 1 209 209 CYS H H 1 7.68282 . . . . . . . . 209 CYS H . 50678 1 420 . 1 . 1 209 209 CYS CA C 13 56.721 . . . . . . . . 209 CYS CA . 50678 1 421 . 1 . 1 209 209 CYS N N 15 118.94927 . . . . . . . . 209 CYS N . 50678 1 422 . 1 . 1 210 210 LYS H H 1 8.60454 . . . . . . . . 210 LYS H . 50678 1 423 . 1 . 1 210 210 LYS CA C 13 59.33 . . . . . . . . 210 LYS CA . 50678 1 424 . 1 . 1 210 210 LYS N N 15 121.27616 . . . . . . . . 210 LYS N . 50678 1 425 . 1 . 1 211 211 ASP H H 1 7.73591 . . . . . . . . 211 ASP H . 50678 1 426 . 1 . 1 211 211 ASP CA C 13 55.435 . . . . . . . . 211 ASP CA . 50678 1 427 . 1 . 1 211 211 ASP N N 15 116.267 . . . . . . . . 211 ASP N . 50678 1 428 . 1 . 1 212 212 SER H H 1 7.76242 . . . . . . . . 212 SER H . 50678 1 429 . 1 . 1 212 212 SER CA C 13 60.137 . . . . . . . . 212 SER CA . 50678 1 430 . 1 . 1 212 212 SER N N 15 114.53828 . . . . . . . . 212 SER N . 50678 1 431 . 1 . 1 213 213 THR H H 1 7.48645 . . . . . . . . 213 THR H . 50678 1 432 . 1 . 1 213 213 THR CA C 13 59.482 . . . . . . . . 213 THR CA . 50678 1 433 . 1 . 1 213 213 THR N N 15 117.84233 . . . . . . . . 213 THR N . 50678 1 434 . 1 . 1 214 214 ARG H H 1 8.68634 . . . . . . . . 214 ARG H . 50678 1 435 . 1 . 1 214 214 ARG CA C 13 55.313 . . . . . . . . 214 ARG CA . 50678 1 436 . 1 . 1 214 214 ARG N N 15 124.09055 . . . . . . . . 214 ARG N . 50678 1 437 . 1 . 1 215 215 ILE H H 1 8.22724 . . . . . . . . 215 ILE H . 50678 1 438 . 1 . 1 215 215 ILE CA C 13 60.316 . . . . . . . . 215 ILE CA . 50678 1 439 . 1 . 1 215 215 ILE N N 15 126.33611 . . . . . . . . 215 ILE N . 50678 1 440 . 1 . 1 216 216 ARG H H 1 8.15713 . . . . . . . . 216 ARG H . 50678 1 441 . 1 . 1 216 216 ARG CA C 13 55.875 . . . . . . . . 216 ARG CA . 50678 1 442 . 1 . 1 216 216 ARG N N 15 127.06256 . . . . . . . . 216 ARG N . 50678 1 443 . 1 . 1 217 217 ILE H H 1 7.87026 . . . . . . . . 217 ILE H . 50678 1 444 . 1 . 1 217 217 ILE CA C 13 59.368 . . . . . . . . 217 ILE CA . 50678 1 445 . 1 . 1 217 217 ILE N N 15 124.06674 . . . . . . . . 217 ILE N . 50678 1 446 . 1 . 1 218 218 THR H H 1 7.2 . . . . . . . . 218 THR H . 50678 1 447 . 1 . 1 218 218 THR CA C 13 53.794 . . . . . . . . 218 THR CA . 50678 1 448 . 1 . 1 218 218 THR N N 15 110.846 . . . . . . . . 218 THR N . 50678 1 449 . 1 . 1 219 219 ASP H H 1 8.80548 . . . . . . . . 219 ASP H . 50678 1 450 . 1 . 1 219 219 ASP CA C 13 55.386 . . . . . . . . 219 ASP CA . 50678 1 451 . 1 . 1 219 219 ASP N N 15 117.96291 . . . . . . . . 219 ASP N . 50678 1 452 . 1 . 1 220 220 ASN H H 1 7.99783 . . . . . . . . 220 ASN H . 50678 1 453 . 1 . 1 220 220 ASN CA C 13 53.491 . . . . . . . . 220 ASN CA . 50678 1 454 . 1 . 1 220 220 ASN N N 15 112.50913 . . . . . . . . 220 ASN N . 50678 1 455 . 1 . 1 221 221 MET H H 1 8.1273 . . . . . . . . 221 MET H . 50678 1 456 . 1 . 1 221 221 MET CA C 13 54.24 . . . . . . . . 221 MET CA . 50678 1 457 . 1 . 1 221 221 MET N N 15 123.56488 . . . . . . . . 221 MET N . 50678 1 458 . 1 . 1 222 222 PHE H H 1 8.974 . . . . . . . . 222 PHE H . 50678 1 459 . 1 . 1 222 222 PHE CA C 13 56.28 . . . . . . . . 222 PHE CA . 50678 1 460 . 1 . 1 222 222 PHE N N 15 118.081 . . . . . . . . 222 PHE N . 50678 1 461 . 1 . 1 223 223 CYS H H 1 8.77558 . . . . . . . . 223 CYS H . 50678 1 462 . 1 . 1 223 223 CYS CA C 13 54.829 . . . . . . . . 223 CYS CA . 50678 1 463 . 1 . 1 223 223 CYS N N 15 120.71407 . . . . . . . . 223 CYS N . 50678 1 464 . 1 . 1 224 224 ALA H H 1 8.6216 . . . . . . . . 224 ALA H . 50678 1 465 . 1 . 1 224 224 ALA CA C 13 50.987 . . . . . . . . 224 ALA CA . 50678 1 466 . 1 . 1 224 224 ALA N N 15 121.7572 . . . . . . . . 224 ALA N . 50678 1 467 . 1 . 1 225 225 GLY H H 1 8.59416 . . . . . . . . 225 GLY H . 50678 1 468 . 1 . 1 225 225 GLY CA C 13 43.881 . . . . . . . . 225 GLY CA . 50678 1 469 . 1 . 1 225 225 GLY N N 15 107.85476 . . . . . . . . 225 GLY N . 50678 1 470 . 1 . 1 226 226 TYR H H 1 9.259 . . . . . . . . 226 TYR H . 50678 1 471 . 1 . 1 226 226 TYR CA C 13 59.357 . . . . . . . . 226 TYR CA . 50678 1 472 . 1 . 1 226 226 TYR N N 15 118.428 . . . . . . . . 226 TYR N . 50678 1 473 . 1 . 1 227 227 LYS H H 1 10.00504 . . . . . . . . 227 LYS H . 50678 1 474 . 1 . 1 227 227 LYS CA C 13 54.717 . . . . . . . . 227 LYS CA . 50678 1 475 . 1 . 1 227 227 LYS N N 15 124.24228 . . . . . . . . 227 LYS N . 50678 1 476 . 1 . 1 229 229 ASP H H 1 8.36479 . . . . . . . . 229 ASP H . 50678 1 477 . 1 . 1 229 229 ASP CA C 13 53.869 . . . . . . . . 229 ASP CA . 50678 1 478 . 1 . 1 229 229 ASP N N 15 113.72939 . . . . . . . . 229 ASP N . 50678 1 479 . 1 . 1 230 230 GLU H H 1 7.64171 . . . . . . . . 230 GLU H . 50678 1 480 . 1 . 1 230 230 GLU CA C 13 57.385 . . . . . . . . 230 GLU CA . 50678 1 481 . 1 . 1 230 230 GLU N N 15 118.12449 . . . . . . . . 230 GLU N . 50678 1 482 . 1 . 1 231 231 GLY H H 1 8.11047 . . . . . . . . 231 GLY H . 50678 1 483 . 1 . 1 231 231 GLY CA C 13 45.976 . . . . . . . . 231 GLY CA . 50678 1 484 . 1 . 1 231 231 GLY N N 15 107.69445 . . . . . . . . 231 GLY N . 50678 1 485 . 1 . 1 232 232 LYS H H 1 6.66117 . . . . . . . . 232 LYS H . 50678 1 486 . 1 . 1 232 232 LYS CA C 13 54.443 . . . . . . . . 232 LYS CA . 50678 1 487 . 1 . 1 232 232 LYS N N 15 119.43685 . . . . . . . . 232 LYS N . 50678 1 488 . 1 . 1 233 233 ARG H H 1 7.9439 . . . . . . . . 233 ARG H . 50678 1 489 . 1 . 1 233 233 ARG CA C 13 54.385 . . . . . . . . 233 ARG CA . 50678 1 490 . 1 . 1 233 233 ARG N N 15 118.5648 . . . . . . . . 233 ARG N . 50678 1 491 . 1 . 1 234 234 GLY H H 1 8.43018 . . . . . . . . 234 GLY H . 50678 1 492 . 1 . 1 234 234 GLY CA C 13 44.294 . . . . . . . . 234 GLY CA . 50678 1 493 . 1 . 1 234 234 GLY N N 15 107.28994 . . . . . . . . 234 GLY N . 50678 1 494 . 1 . 1 235 235 ASP H H 1 7.99289 . . . . . . . . 235 ASP H . 50678 1 495 . 1 . 1 235 235 ASP CA C 13 52.719 . . . . . . . . 235 ASP CA . 50678 1 496 . 1 . 1 235 235 ASP N N 15 117.63686 . . . . . . . . 235 ASP N . 50678 1 497 . 1 . 1 236 236 ALA H H 1 9.00402 . . . . . . . . 236 ALA H . 50678 1 498 . 1 . 1 236 236 ALA CA C 13 51.356 . . . . . . . . 236 ALA CA . 50678 1 499 . 1 . 1 236 236 ALA N N 15 125.10306 . . . . . . . . 236 ALA N . 50678 1 500 . 1 . 1 237 237 CYS H H 1 9.934 . . . . . . . . 237 CYS H . 50678 1 501 . 1 . 1 237 237 CYS CA C 13 56.428 . . . . . . . . 237 CYS CA . 50678 1 502 . 1 . 1 237 237 CYS N N 15 118.357 . . . . . . . . 237 CYS N . 50678 1 503 . 1 . 1 243 243 GLY H H 1 7.708 . . . . . . . . 243 GLY H . 50678 1 504 . 1 . 1 243 243 GLY CA C 13 43.52 . . . . . . . . 243 GLY CA . 50678 1 505 . 1 . 1 243 243 GLY N N 15 103.009 . . . . . . . . 243 GLY N . 50678 1 506 . 1 . 1 245 245 PHE H H 1 7.78505 . . . . . . . . 245 PHE H . 50678 1 507 . 1 . 1 245 245 PHE CA C 13 55.741 . . . . . . . . 245 PHE CA . 50678 1 508 . 1 . 1 245 245 PHE N N 15 122.5602 . . . . . . . . 245 PHE N . 50678 1 509 . 1 . 1 246 246 VAL H H 1 9.32667 . . . . . . . . 246 VAL H . 50678 1 510 . 1 . 1 246 246 VAL CA C 13 58.164 . . . . . . . . 246 VAL CA . 50678 1 511 . 1 . 1 246 246 VAL N N 15 121.74447 . . . . . . . . 246 VAL N . 50678 1 512 . 1 . 1 247 247 MET H H 1 9.17117 . . . . . . . . 247 MET H . 50678 1 513 . 1 . 1 247 247 MET CA C 13 54.98 . . . . . . . . 247 MET CA . 50678 1 514 . 1 . 1 247 247 MET N N 15 118.17986 . . . . . . . . 247 MET N . 50678 1 515 . 1 . 1 248 248 LYS H H 1 6.66744 . . . . . . . . 248 LYS H . 50678 1 516 . 1 . 1 248 248 LYS CA C 13 53.817 . . . . . . . . 248 LYS CA . 50678 1 517 . 1 . 1 248 248 LYS N N 15 123.00608 . . . . . . . . 248 LYS N . 50678 1 518 . 1 . 1 249 249 SER H H 1 8.86 . . . . . . . . 249 SER H . 50678 1 519 . 1 . 1 249 249 SER CA C 13 54.295 . . . . . . . . 249 SER CA . 50678 1 520 . 1 . 1 249 249 SER N N 15 120.928 . . . . . . . . 249 SER N . 50678 1 521 . 1 . 1 251 251 PHE H H 1 7.60572 . . . . . . . . 251 PHE H . 50678 1 522 . 1 . 1 251 251 PHE CA C 13 57.974 . . . . . . . . 251 PHE CA . 50678 1 523 . 1 . 1 251 251 PHE N N 15 118.85242 . . . . . . . . 251 PHE N . 50678 1 524 . 1 . 1 252 252 ASN H H 1 7.13636 . . . . . . . . 252 ASN H . 50678 1 525 . 1 . 1 252 252 ASN CA C 13 51.501 . . . . . . . . 252 ASN CA . 50678 1 526 . 1 . 1 252 252 ASN N N 15 113.42998 . . . . . . . . 252 ASN N . 50678 1 527 . 1 . 1 253 253 ASN H H 1 7.71599 . . . . . . . . 253 ASN H . 50678 1 528 . 1 . 1 253 253 ASN CA C 13 54.562 . . . . . . . . 253 ASN CA . 50678 1 529 . 1 . 1 253 253 ASN N N 15 114.23851 . . . . . . . . 253 ASN N . 50678 1 530 . 1 . 1 254 254 ARG H H 1 7.32993 . . . . . . . . 254 ARG H . 50678 1 531 . 1 . 1 254 254 ARG CA C 13 54.579 . . . . . . . . 254 ARG CA . 50678 1 532 . 1 . 1 254 254 ARG N N 15 112.75287 . . . . . . . . 254 ARG N . 50678 1 533 . 1 . 1 255 255 TRP H H 1 8.64892 . . . . . . . . 255 TRP H . 50678 1 534 . 1 . 1 255 255 TRP CA C 13 56.606 . . . . . . . . 255 TRP CA . 50678 1 535 . 1 . 1 255 255 TRP N N 15 120.72458 . . . . . . . . 255 TRP N . 50678 1 536 . 1 . 1 256 256 TYR H H 1 8.963 . . . . . . . . 256 TYR H . 50678 1 537 . 1 . 1 256 256 TYR CA C 13 55.967 . . . . . . . . 256 TYR CA . 50678 1 538 . 1 . 1 256 256 TYR N N 15 118.267 . . . . . . . . 256 TYR N . 50678 1 539 . 1 . 1 257 257 GLN H H 1 8.92976 . . . . . . . . 257 GLN H . 50678 1 540 . 1 . 1 257 257 GLN CA C 13 55.36 . . . . . . . . 257 GLN CA . 50678 1 541 . 1 . 1 257 257 GLN N N 15 121.83853 . . . . . . . . 257 GLN N . 50678 1 542 . 1 . 1 258 258 MET H H 1 8.11949 . . . . . . . . 258 MET H . 50678 1 543 . 1 . 1 258 258 MET CA C 13 55.412 . . . . . . . . 258 MET CA . 50678 1 544 . 1 . 1 258 258 MET N N 15 122.2152 . . . . . . . . 258 MET N . 50678 1 545 . 1 . 1 259 259 GLY H H 1 8.90699 . . . . . . . . 259 GLY H . 50678 1 546 . 1 . 1 259 259 GLY CA C 13 44.745 . . . . . . . . 259 GLY CA . 50678 1 547 . 1 . 1 259 259 GLY N N 15 104.55728 . . . . . . . . 259 GLY N . 50678 1 548 . 1 . 1 260 260 ILE H H 1 7.70883 . . . . . . . . 260 ILE H . 50678 1 549 . 1 . 1 260 260 ILE CA C 13 59.846 . . . . . . . . 260 ILE CA . 50678 1 550 . 1 . 1 260 260 ILE N N 15 123.21958 . . . . . . . . 260 ILE N . 50678 1 551 . 1 . 1 261 261 VAL H H 1 9.17396 . . . . . . . . 261 VAL H . 50678 1 552 . 1 . 1 261 261 VAL CA C 13 64.348 . . . . . . . . 261 VAL CA . 50678 1 553 . 1 . 1 261 261 VAL N N 15 127.33317 . . . . . . . . 261 VAL N . 50678 1 554 . 1 . 1 262 262 SER H H 1 7.86098 . . . . . . . . 262 SER H . 50678 1 555 . 1 . 1 262 262 SER CA C 13 57.669 . . . . . . . . 262 SER CA . 50678 1 556 . 1 . 1 262 262 SER N N 15 126.87943 . . . . . . . . 262 SER N . 50678 1 557 . 1 . 1 263 263 TRP H H 1 8.9732 . . . . . . . . 263 TRP H . 50678 1 558 . 1 . 1 263 263 TRP CA C 13 55.543 . . . . . . . . 263 TRP CA . 50678 1 559 . 1 . 1 263 263 TRP N N 15 124.95262 . . . . . . . . 263 TRP N . 50678 1 560 . 1 . 1 264 264 GLY H H 1 8.06584 . . . . . . . . 264 GLY H . 50678 1 561 . 1 . 1 264 264 GLY CA C 13 44.257 . . . . . . . . 264 GLY CA . 50678 1 562 . 1 . 1 264 264 GLY N N 15 105.55616 . . . . . . . . 264 GLY N . 50678 1 563 . 1 . 1 265 265 GLU H H 1 9.26648 . . . . . . . . 265 GLU H . 50678 1 564 . 1 . 1 265 265 GLU CA C 13 55.12 . . . . . . . . 265 GLU CA . 50678 1 565 . 1 . 1 265 265 GLU N N 15 124.33271 . . . . . . . . 265 GLU N . 50678 1 566 . 1 . 1 266 266 GLY H H 1 8.04259 . . . . . . . . 266 GLY H . 50678 1 567 . 1 . 1 266 266 GLY CA C 13 43.376 . . . . . . . . 266 GLY CA . 50678 1 568 . 1 . 1 266 266 GLY N N 15 111.90269 . . . . . . . . 266 GLY N . 50678 1 569 . 1 . 1 267 267 CYS H H 1 8.53259 . . . . . . . . 267 CYS H . 50678 1 570 . 1 . 1 267 267 CYS CA C 13 57.859 . . . . . . . . 267 CYS CA . 50678 1 571 . 1 . 1 267 267 CYS N N 15 122.29614 . . . . . . . . 267 CYS N . 50678 1 572 . 1 . 1 270 270 ASP H H 1 8.9732 . . . . . . . . 270 ASP H . 50678 1 573 . 1 . 1 270 270 ASP CA C 13 55.081 . . . . . . . . 270 ASP CA . 50678 1 574 . 1 . 1 270 270 ASP N N 15 124.95262 . . . . . . . . 270 ASP N . 50678 1 575 . 1 . 1 271 271 GLY H H 1 9.09834 . . . . . . . . 271 GLY H . 50678 1 576 . 1 . 1 271 271 GLY CA C 13 44.849 . . . . . . . . 271 GLY CA . 50678 1 577 . 1 . 1 271 271 GLY N N 15 112.30125 . . . . . . . . 271 GLY N . 50678 1 578 . 1 . 1 272 272 LYS H H 1 6.87343 . . . . . . . . 272 LYS H . 50678 1 579 . 1 . 1 272 272 LYS CA C 13 51.236 . . . . . . . . 272 LYS CA . 50678 1 580 . 1 . 1 272 272 LYS N N 15 117.24829 . . . . . . . . 272 LYS N . 50678 1 581 . 1 . 1 273 273 TYR H H 1 8.87522 . . . . . . . . 273 TYR H . 50678 1 582 . 1 . 1 273 273 TYR CA C 13 56.982 . . . . . . . . 273 TYR CA . 50678 1 583 . 1 . 1 273 273 TYR N N 15 118.43472 . . . . . . . . 273 TYR N . 50678 1 584 . 1 . 1 274 274 GLY H H 1 7.79491 . . . . . . . . 274 GLY H . 50678 1 585 . 1 . 1 274 274 GLY CA C 13 45.445 . . . . . . . . 274 GLY CA . 50678 1 586 . 1 . 1 274 274 GLY N N 15 109.8229 . . . . . . . . 274 GLY N . 50678 1 587 . 1 . 1 275 275 PHE H H 1 8.63135 . . . . . . . . 275 PHE H . 50678 1 588 . 1 . 1 275 275 PHE CA C 13 56.358 . . . . . . . . 275 PHE CA . 50678 1 589 . 1 . 1 275 275 PHE N N 15 119.34993 . . . . . . . . 275 PHE N . 50678 1 590 . 1 . 1 276 276 TYR H H 1 8.65973 . . . . . . . . 276 TYR H . 50678 1 591 . 1 . 1 276 276 TYR CA C 13 55.444 . . . . . . . . 276 TYR CA . 50678 1 592 . 1 . 1 276 276 TYR N N 15 120.74931 . . . . . . . . 276 TYR N . 50678 1 593 . 1 . 1 277 277 THR H H 1 9.13777 . . . . . . . . 277 THR H . 50678 1 594 . 1 . 1 277 277 THR CA C 13 63.454 . . . . . . . . 277 THR CA . 50678 1 595 . 1 . 1 277 277 THR N N 15 120.19638 . . . . . . . . 277 THR N . 50678 1 596 . 1 . 1 278 278 HIS H H 1 8.4169 . . . . . . . . 278 HIS H . 50678 1 597 . 1 . 1 278 278 HIS CA C 13 55.284 . . . . . . . . 278 HIS CA . 50678 1 598 . 1 . 1 278 278 HIS N N 15 129.80563 . . . . . . . . 278 HIS N . 50678 1 599 . 1 . 1 279 279 VAL H H 1 7.68228 . . . . . . . . 279 VAL H . 50678 1 600 . 1 . 1 279 279 VAL CA C 13 67.72 . . . . . . . . 279 VAL CA . 50678 1 601 . 1 . 1 279 279 VAL N N 15 126.5033 . . . . . . . . 279 VAL N . 50678 1 602 . 1 . 1 280 280 PHE H H 1 10.014 . . . . . . . . 280 PHE H . 50678 1 603 . 1 . 1 280 280 PHE CA C 13 62.295 . . . . . . . . 280 PHE CA . 50678 1 604 . 1 . 1 280 280 PHE N N 15 118.798 . . . . . . . . 280 PHE N . 50678 1 605 . 1 . 1 281 281 ARG H H 1 8.02903 . . . . . . . . 281 ARG H . 50678 1 606 . 1 . 1 281 281 ARG CA C 13 55.701 . . . . . . . . 281 ARG CA . 50678 1 607 . 1 . 1 281 281 ARG N N 15 118.54396 . . . . . . . . 281 ARG N . 50678 1 608 . 1 . 1 282 282 LEU H H 1 7.31557 . . . . . . . . 282 LEU H . 50678 1 609 . 1 . 1 282 282 LEU CA C 13 53.248 . . . . . . . . 282 LEU CA . 50678 1 610 . 1 . 1 282 282 LEU N N 15 119.83162 . . . . . . . . 282 LEU N . 50678 1 611 . 1 . 1 283 283 LYS H H 1 7.54214 . . . . . . . . 283 LYS H . 50678 1 612 . 1 . 1 283 283 LYS CA C 13 59.225 . . . . . . . . 283 LYS CA . 50678 1 613 . 1 . 1 283 283 LYS N N 15 122.95223 . . . . . . . . 283 LYS N . 50678 1 614 . 1 . 1 284 284 LYS H H 1 8.37586 . . . . . . . . 284 LYS H . 50678 1 615 . 1 . 1 284 284 LYS CA C 13 59.214 . . . . . . . . 284 LYS CA . 50678 1 616 . 1 . 1 284 284 LYS N N 15 118.08647 . . . . . . . . 284 LYS N . 50678 1 617 . 1 . 1 285 285 TRP H H 1 7.49352 . . . . . . . . 285 TRP H . 50678 1 618 . 1 . 1 285 285 TRP CA C 13 61.742 . . . . . . . . 285 TRP CA . 50678 1 619 . 1 . 1 285 285 TRP N N 15 120.95003 . . . . . . . . 285 TRP N . 50678 1 620 . 1 . 1 286 286 ILE H H 1 7.31036 . . . . . . . . 286 ILE H . 50678 1 621 . 1 . 1 286 286 ILE CA C 13 64.178 . . . . . . . . 286 ILE CA . 50678 1 622 . 1 . 1 286 286 ILE N N 15 117.56252 . . . . . . . . 286 ILE N . 50678 1 623 . 1 . 1 287 287 GLN H H 1 8.11824 . . . . . . . . 287 GLN H . 50678 1 624 . 1 . 1 287 287 GLN CA C 13 57.849 . . . . . . . . 287 GLN CA . 50678 1 625 . 1 . 1 287 287 GLN N N 15 114.24901 . . . . . . . . 287 GLN N . 50678 1 626 . 1 . 1 288 288 LYS H H 1 7.32822 . . . . . . . . 288 LYS H . 50678 1 627 . 1 . 1 288 288 LYS CA C 13 58.473 . . . . . . . . 288 LYS CA . 50678 1 628 . 1 . 1 288 288 LYS N N 15 119.44026 . . . . . . . . 288 LYS N . 50678 1 629 . 1 . 1 289 289 VAL H H 1 7.277 . . . . . . . . 289 VAL H . 50678 1 630 . 1 . 1 289 289 VAL CA C 13 65.605 . . . . . . . . 289 VAL CA . 50678 1 631 . 1 . 1 289 289 VAL N N 15 120.15537 . . . . . . . . 289 VAL N . 50678 1 632 . 1 . 1 290 290 ILE H H 1 7.12887 . . . . . . . . 290 ILE H . 50678 1 633 . 1 . 1 290 290 ILE CA C 13 64.518 . . . . . . . . 290 ILE CA . 50678 1 634 . 1 . 1 290 290 ILE N N 15 118.17257 . . . . . . . . 290 ILE N . 50678 1 635 . 1 . 1 291 291 ASP H H 1 8.12998 . . . . . . . . 291 ASP H . 50678 1 636 . 1 . 1 291 291 ASP CA C 13 55.972 . . . . . . . . 291 ASP CA . 50678 1 637 . 1 . 1 291 291 ASP N N 15 119.42921 . . . . . . . . 291 ASP N . 50678 1 638 . 1 . 1 292 292 GLN H H 1 7.58378 . . . . . . . . 292 GLN H . 50678 1 639 . 1 . 1 292 292 GLN CA C 13 57.223 . . . . . . . . 292 GLN CA . 50678 1 640 . 1 . 1 292 292 GLN N N 15 118.04562 . . . . . . . . 292 GLN N . 50678 1 641 . 1 . 1 293 293 PHE H H 1 8.08087 . . . . . . . . 293 PHE H . 50678 1 642 . 1 . 1 293 293 PHE CA C 13 57.61 . . . . . . . . 293 PHE CA . 50678 1 643 . 1 . 1 293 293 PHE N N 15 117.77725 . . . . . . . . 293 PHE N . 50678 1 644 . 1 . 1 294 294 GLY H H 1 8.00959 . . . . . . . . 294 GLY H . 50678 1 645 . 1 . 1 294 294 GLY CA C 13 45.693 . . . . . . . . 294 GLY CA . 50678 1 646 . 1 . 1 294 294 GLY N N 15 110.52363 . . . . . . . . 294 GLY N . 50678 1 647 . 1 . 1 295 295 GLU H H 1 7.92611 . . . . . . . . 295 GLU H . 50678 1 648 . 1 . 1 295 295 GLU CA C 13 57.832 . . . . . . . . 295 GLU CA . 50678 1 649 . 1 . 1 295 295 GLU N N 15 125.8799 . . . . . . . . 295 GLU N . 50678 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50678 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'human thrombin' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HN(CO)CA' . . . 50678 2 2 '3D HNCA' . . . 50678 2 3 '3D 15N-separated NOESY' . . . 50678 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50678 2 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 19 19 SER H H 1 7.62154 . . . . . . . . 19 SER H . 50678 2 2 . 1 . 1 19 19 SER CA C 13 58.745 . . . . . . . . 19 SER CA . 50678 2 3 . 1 . 1 19 19 SER N N 15 112.12369 . . . . . . . . 19 SER N . 50678 2 4 . 1 . 1 38 38 VAL H H 1 10.04474 . . . . . . . . 38 VAL H . 50678 2 5 . 1 . 1 38 38 VAL CA C 13 60.231 . . . . . . . . 38 VAL CA . 50678 2 6 . 1 . 1 38 38 VAL N N 15 118.89065 . . . . . . . . 38 VAL N . 50678 2 7 . 1 . 1 39 39 GLU H H 1 9.29856 . . . . . . . . 39 GLU H . 50678 2 8 . 1 . 1 39 39 GLU N N 15 120.95013 . . . . . . . . 39 GLU N . 50678 2 9 . 1 . 1 41 41 SER H H 1 8.347 . . . . . . . . 41 SER H . 50678 2 10 . 1 . 1 41 41 SER CA C 13 56.165 . . . . . . . . 41 SER CA . 50678 2 11 . 1 . 1 41 41 SER N N 15 112.85008 . . . . . . . . 41 SER N . 50678 2 12 . 1 . 1 46 46 GLY H H 1 9.0841 . . . . . . . . 46 GLY H . 50678 2 13 . 1 . 1 46 46 GLY CA C 13 45.131 . . . . . . . . 46 GLY CA . 50678 2 14 . 1 . 1 46 46 GLY N N 15 113.3953 . . . . . . . . 46 GLY N . 50678 2 15 . 1 . 1 123 123 HIS H H 1 6.84951 . . . . . . . . 123 HIS H . 50678 2 16 . 1 . 1 123 123 HIS CA C 13 57.408 . . . . . . . . 123 HIS CA . 50678 2 17 . 1 . 1 123 123 HIS N N 15 129.98029 . . . . . . . . 123 HIS N . 50678 2 18 . 1 . 1 141 141 LEU H H 1 8.71397 . . . . . . . . 141 LEU H . 50678 2 19 . 1 . 1 141 141 LEU CA C 13 54.379 . . . . . . . . 141 LEU CA . 50678 2 20 . 1 . 1 141 141 LEU N N 15 127.90063 . . . . . . . . 141 LEU N . 50678 2 21 . 1 . 1 152 152 HIS H H 1 7.44535 . . . . . . . . 152 HIS H . 50678 2 22 . 1 . 1 152 152 HIS CA C 13 54.647 . . . . . . . . 152 HIS CA . 50678 2 23 . 1 . 1 152 152 HIS N N 15 126.00192 . . . . . . . . 152 HIS N . 50678 2 24 . 1 . 1 168 168 ALA H H 1 8.20814 . . . . . . . . 168 ALA H . 50678 2 25 . 1 . 1 168 168 ALA CA C 13 52.854 . . . . . . . . 168 ALA CA . 50678 2 26 . 1 . 1 168 168 ALA N N 15 123.23697 . . . . . . . . 168 ALA N . 50678 2 27 . 1 . 1 174 174 VAL H H 1 9.23665 . . . . . . . . 174 VAL H . 50678 2 28 . 1 . 1 174 174 VAL CA C 13 60.784 . . . . . . . . 174 VAL CA . 50678 2 29 . 1 . 1 174 174 VAL N N 15 128.8823 . . . . . . . . 174 VAL N . 50678 2 30 . 1 . 1 187 187 ASN H H 1 8.29201 . . . . . . . . 187 ASN H . 50678 2 31 . 1 . 1 187 187 ASN CA C 13 53.865 . . . . . . . . 187 ASN CA . 50678 2 32 . 1 . 1 187 187 ASN N N 15 115.84644 . . . . . . . . 187 ASN N . 50678 2 33 . 1 . 1 190 190 LYS H H 1 7.9951 . . . . . . . . 190 LYS H . 50678 2 34 . 1 . 1 190 190 LYS CA C 13 55.304 . . . . . . . . 190 LYS CA . 50678 2 35 . 1 . 1 190 190 LYS N N 15 119.48411 . . . . . . . . 190 LYS N . 50678 2 36 . 1 . 1 191 191 GLY H H 1 7.82904 . . . . . . . . 191 GLY H . 50678 2 37 . 1 . 1 191 191 GLY CA C 13 44.616 . . . . . . . . 191 GLY CA . 50678 2 38 . 1 . 1 191 191 GLY N N 15 108.55097 . . . . . . . . 191 GLY N . 50678 2 39 . 1 . 1 237 237 CYS H H 1 9.901 . . . . . . . . 237 CYS H . 50678 2 40 . 1 . 1 237 237 CYS CA C 13 56.428 . . . . . . . . 237 CYS CA . 50678 2 41 . 1 . 1 237 237 CYS N N 15 118.393 . . . . . . . . 237 CYS N . 50678 2 42 . 1 . 1 261 261 VAL H H 1 9.1206 . . . . . . . . 261 VAL H . 50678 2 43 . 1 . 1 261 261 VAL CA C 13 64.259 . . . . . . . . 261 VAL CA . 50678 2 44 . 1 . 1 261 261 VAL N N 15 127.33648 . . . . . . . . 261 VAL N . 50678 2 45 . 1 . 1 276 276 TYR H H 1 8.451 . . . . . . . . 276 TYR H . 50678 2 46 . 1 . 1 276 276 TYR CA C 13 55.617 . . . . . . . . 276 TYR CA . 50678 2 47 . 1 . 1 276 276 TYR N N 15 117.545 . . . . . . . . 276 TYR N . 50678 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50678 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'human thrombin' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HN(CO)CA' . . . 50678 3 2 '3D HNCA' . . . 50678 3 3 '3D 15N-separated NOESY' . . . 50678 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50678 3 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 38 38 VAL H H 1 10.04474 . . . . . . . . 38 VAL H . 50678 3 2 . 1 . 1 38 38 VAL CA C 13 60.231 . . . . . . . . 38 VAL CA . 50678 3 3 . 1 . 1 38 38 VAL N N 15 118.89065 . . . . . . . . 38 VAL N . 50678 3 4 . 1 . 1 39 39 GLU H H 1 9.26933 . . . . . . . . 39 GLU H . 50678 3 5 . 1 . 1 39 39 GLU CA C 13 57.249 . . . . . . . . 39 GLU CA . 50678 3 6 . 1 . 1 39 39 GLU N N 15 120.90772 . . . . . . . . 39 GLU N . 50678 3 7 . 1 . 1 276 276 TYR H H 1 8.434 . . . . . . . . 276 TYR H . 50678 3 8 . 1 . 1 276 276 TYR CA C 13 55.617 . . . . . . . . 276 TYR CA . 50678 3 9 . 1 . 1 276 276 TYR N N 15 117.563 . . . . . . . . 276 TYR N . 50678 3 stop_ save_