data_16916 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16916 _Entry.Title ; Backbone 1H,13C, and 15N assignments of Streptococcus pneumoniae mevalonate diphosphate decarboxylase (spMDD) in complex with mevalonate 5-diphosphate (DPM) and AMPPCP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-08 _Entry.Accession_date 2010-05-08 _Entry.Last_release_date 2010-05-10 _Entry.Original_release_date 2010-05-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 . 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 Guido Reuther . . . . 16916 2 Richard Harris . . . . 16916 3 Mark Girvin . E. . . 16916 4 Thomas Leyh . S. . . 16916 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Leyh group, Einstein' . 16916 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16916 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 855 16916 '15N chemical shifts' 280 16916 '1H chemical shifts' 280 16916 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 . . 2011-03-24 2010-05-08 update BMRB 'update entry citation' 16916 1 . . 2010-09-08 2010-05-08 original author 'original release' 16916 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16919 'apo-form of spMDD' 16916 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16916 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20737255 _Citation.Full_citation . _Citation.Title ; Backbone (1)H, (13)C, (15)N NMR assignments of the unliganded and substrate ternary complex forms of mevalonate diphosphate decarboxylase from Streptococcus pneumoniae. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _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 11 _Citation.Page_last 14 _Citation.Year 2011 _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 Guido Reuther . . . . 16916 1 2 Richard Harris . . . . 16916 1 3 Mark Girvin . . . . 16916 1 4 Thomas Leyh . S. . . 16916 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 16916 1 'mevalonate diphosphate decarboxylase' 16916 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16916 _Assembly.ID 1 _Assembly.Name 'spMDD complex with ligands' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 34990 _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 spMDD 1 $mevalonate_diphosphate_decarboxylase A . yes native no no . . . 16916 1 2 'mevalonate 5-diphosphate' 2 $m-5-dip B . no native no no . . . 16916 1 3 "adenosine 5'-[beta,gamma-methylene]triphosphate" 3 $entity_ACP C . no native no no . . . 16916 1 4 'magnesium ion' 4 $MG D . no native no no . . . 16916 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mevalonate_diphosphate_decarboxylase _Entity.Sf_category entity _Entity.Sf_framecode mevalonate_diphosphate_decarboxylase _Entity.Entry_ID 16916 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mevalonate_diphosphate_decarboxylase _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 ; MDREPVTVRSYANIAIIKYW GKKKEKEMVPATSSISLTLE NMYTETTLSPLPANVTADEF YINGQLQNEVEHAKMSKIID RYRPAGEGFVRIDTQNNMPT AAGLSSSSSGLSALVKACNA YFKLGLDRSQLAQEAKFASG SSSRSFYGPLGAWDKDSGEI YPVETDLKLAMINLVLEDKK KPISSRDGMKLCVETSTTFD DWVRQSEKDYQDMLIYLKEN DFAKIGELTEKNALAMHATT KTASPAFSYLTDASYEAMDF VRQLREKGEACYFTMDAGPN VKVFCQEKDLEHLSEIFGQR YRLIVSKTKDLSQDDCC ; _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 317 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . MET . 16916 1 2 . ASP . 16916 1 3 . ARG . 16916 1 4 . GLU . 16916 1 5 . PRO . 16916 1 6 . VAL . 16916 1 7 . THR . 16916 1 8 . VAL . 16916 1 9 . ARG . 16916 1 10 . SER . 16916 1 11 . TYR . 16916 1 12 . ALA . 16916 1 13 . ASN . 16916 1 14 . ILE . 16916 1 15 . ALA . 16916 1 16 . ILE . 16916 1 17 . ILE . 16916 1 18 . LYS . 16916 1 19 . TYR . 16916 1 20 . TRP . 16916 1 21 . GLY . 16916 1 22 . LYS . 16916 1 23 . LYS . 16916 1 24 . LYS . 16916 1 25 . GLU . 16916 1 26 . LYS . 16916 1 27 . GLU . 16916 1 28 . MET . 16916 1 29 . VAL . 16916 1 30 . PRO . 16916 1 31 . ALA . 16916 1 32 . THR . 16916 1 33 . SER . 16916 1 34 . SER . 16916 1 35 . ILE . 16916 1 36 . SER . 16916 1 37 . LEU . 16916 1 38 . THR . 16916 1 39 . LEU . 16916 1 40 . GLU . 16916 1 41 . ASN . 16916 1 42 . MET . 16916 1 43 . TYR . 16916 1 44 . THR . 16916 1 45 . GLU . 16916 1 46 . THR . 16916 1 47 . THR . 16916 1 48 . LEU . 16916 1 49 . SER . 16916 1 50 . PRO . 16916 1 51 . LEU . 16916 1 52 . PRO . 16916 1 53 . ALA . 16916 1 54 . ASN . 16916 1 55 . VAL . 16916 1 56 . THR . 16916 1 57 . ALA . 16916 1 58 . ASP . 16916 1 59 . GLU . 16916 1 60 . PHE . 16916 1 61 . TYR . 16916 1 62 . ILE . 16916 1 63 . ASN . 16916 1 64 . GLY . 16916 1 65 . GLN . 16916 1 66 . LEU . 16916 1 67 . GLN . 16916 1 68 . ASN . 16916 1 69 . GLU . 16916 1 70 . VAL . 16916 1 71 . GLU . 16916 1 72 . HIS . 16916 1 73 . ALA . 16916 1 74 . LYS . 16916 1 75 . MET . 16916 1 76 . SER . 16916 1 77 . LYS . 16916 1 78 . ILE . 16916 1 79 . ILE . 16916 1 80 . ASP . 16916 1 81 . ARG . 16916 1 82 . TYR . 16916 1 83 . ARG . 16916 1 84 . PRO . 16916 1 85 . ALA . 16916 1 86 . GLY . 16916 1 87 . GLU . 16916 1 88 . GLY . 16916 1 89 . PHE . 16916 1 90 . VAL . 16916 1 91 . ARG . 16916 1 92 . ILE . 16916 1 93 . ASP . 16916 1 94 . THR . 16916 1 95 . GLN . 16916 1 96 . ASN . 16916 1 97 . ASN . 16916 1 98 . MET . 16916 1 99 . PRO . 16916 1 100 . THR . 16916 1 101 . ALA . 16916 1 102 . ALA . 16916 1 103 . GLY . 16916 1 104 . LEU . 16916 1 105 . SER . 16916 1 106 . SER . 16916 1 107 . SER . 16916 1 108 . SER . 16916 1 109 . SER . 16916 1 110 . GLY . 16916 1 111 . LEU . 16916 1 112 . SER . 16916 1 113 . ALA . 16916 1 114 . LEU . 16916 1 115 . VAL . 16916 1 116 . LYS . 16916 1 117 . ALA . 16916 1 118 . CYS . 16916 1 119 . ASN . 16916 1 120 . ALA . 16916 1 121 . TYR . 16916 1 122 . PHE . 16916 1 123 . LYS . 16916 1 124 . LEU . 16916 1 125 . GLY . 16916 1 126 . LEU . 16916 1 127 . ASP . 16916 1 128 . ARG . 16916 1 129 . SER . 16916 1 130 . GLN . 16916 1 131 . LEU . 16916 1 132 . ALA . 16916 1 133 . GLN . 16916 1 134 . GLU . 16916 1 135 . ALA . 16916 1 136 . LYS . 16916 1 137 . PHE . 16916 1 138 . ALA . 16916 1 139 . SER . 16916 1 140 . GLY . 16916 1 141 . SER . 16916 1 142 . SER . 16916 1 143 . SER . 16916 1 144 . ARG . 16916 1 145 . SER . 16916 1 146 . PHE . 16916 1 147 . TYR . 16916 1 148 . GLY . 16916 1 149 . PRO . 16916 1 150 . LEU . 16916 1 151 . GLY . 16916 1 152 . ALA . 16916 1 153 . TRP . 16916 1 154 . ASP . 16916 1 155 . LYS . 16916 1 156 . ASP . 16916 1 157 . SER . 16916 1 158 . GLY . 16916 1 159 . GLU . 16916 1 160 . ILE . 16916 1 161 . TYR . 16916 1 162 . PRO . 16916 1 163 . VAL . 16916 1 164 . GLU . 16916 1 165 . THR . 16916 1 166 . ASP . 16916 1 167 . LEU . 16916 1 168 . LYS . 16916 1 169 . LEU . 16916 1 170 . ALA . 16916 1 171 . MET . 16916 1 172 . ILE . 16916 1 173 . ASN . 16916 1 174 . LEU . 16916 1 175 . VAL . 16916 1 176 . LEU . 16916 1 177 . GLU . 16916 1 178 . ASP . 16916 1 179 . LYS . 16916 1 180 . LYS . 16916 1 181 . LYS . 16916 1 182 . PRO . 16916 1 183 . ILE . 16916 1 184 . SER . 16916 1 185 . SER . 16916 1 186 . ARG . 16916 1 187 . ASP . 16916 1 188 . GLY . 16916 1 189 . MET . 16916 1 190 . LYS . 16916 1 191 . LEU . 16916 1 192 . CYS . 16916 1 193 . VAL . 16916 1 194 . GLU . 16916 1 195 . THR . 16916 1 196 . SER . 16916 1 197 . THR . 16916 1 198 . THR . 16916 1 199 . PHE . 16916 1 200 . ASP . 16916 1 201 . ASP . 16916 1 202 . TRP . 16916 1 203 . VAL . 16916 1 204 . ARG . 16916 1 205 . GLN . 16916 1 206 . SER . 16916 1 207 . GLU . 16916 1 208 . LYS . 16916 1 209 . ASP . 16916 1 210 . TYR . 16916 1 211 . GLN . 16916 1 212 . ASP . 16916 1 213 . MET . 16916 1 214 . LEU . 16916 1 215 . ILE . 16916 1 216 . TYR . 16916 1 217 . LEU . 16916 1 218 . LYS . 16916 1 219 . GLU . 16916 1 220 . ASN . 16916 1 221 . ASP . 16916 1 222 . PHE . 16916 1 223 . ALA . 16916 1 224 . LYS . 16916 1 225 . ILE . 16916 1 226 . GLY . 16916 1 227 . GLU . 16916 1 228 . LEU . 16916 1 229 . THR . 16916 1 230 . GLU . 16916 1 231 . LYS . 16916 1 232 . ASN . 16916 1 233 . ALA . 16916 1 234 . LEU . 16916 1 235 . ALA . 16916 1 236 . MET . 16916 1 237 . HIS . 16916 1 238 . ALA . 16916 1 239 . THR . 16916 1 240 . THR . 16916 1 241 . LYS . 16916 1 242 . THR . 16916 1 243 . ALA . 16916 1 244 . SER . 16916 1 245 . PRO . 16916 1 246 . ALA . 16916 1 247 . PHE . 16916 1 248 . SER . 16916 1 249 . TYR . 16916 1 250 . LEU . 16916 1 251 . THR . 16916 1 252 . ASP . 16916 1 253 . ALA . 16916 1 254 . SER . 16916 1 255 . TYR . 16916 1 256 . GLU . 16916 1 257 . ALA . 16916 1 258 . MET . 16916 1 259 . ASP . 16916 1 260 . PHE . 16916 1 261 . VAL . 16916 1 262 . ARG . 16916 1 263 . GLN . 16916 1 264 . LEU . 16916 1 265 . ARG . 16916 1 266 . GLU . 16916 1 267 . LYS . 16916 1 268 . GLY . 16916 1 269 . GLU . 16916 1 270 . ALA . 16916 1 271 . CYS . 16916 1 272 . TYR . 16916 1 273 . PHE . 16916 1 274 . THR . 16916 1 275 . MET . 16916 1 276 . ASP . 16916 1 277 . ALA . 16916 1 278 . GLY . 16916 1 279 . PRO . 16916 1 280 . ASN . 16916 1 281 . VAL . 16916 1 282 . LYS . 16916 1 283 . VAL . 16916 1 284 . PHE . 16916 1 285 . CYS . 16916 1 286 . GLN . 16916 1 287 . GLU . 16916 1 288 . LYS . 16916 1 289 . ASP . 16916 1 290 . LEU . 16916 1 291 . GLU . 16916 1 292 . HIS . 16916 1 293 . LEU . 16916 1 294 . SER . 16916 1 295 . GLU . 16916 1 296 . ILE . 16916 1 297 . PHE . 16916 1 298 . GLY . 16916 1 299 . GLN . 16916 1 300 . ARG . 16916 1 301 . TYR . 16916 1 302 . ARG . 16916 1 303 . LEU . 16916 1 304 . ILE . 16916 1 305 . VAL . 16916 1 306 . SER . 16916 1 307 . LYS . 16916 1 308 . THR . 16916 1 309 . LYS . 16916 1 310 . ASP . 16916 1 311 . LEU . 16916 1 312 . SER . 16916 1 313 . GLN . 16916 1 314 . ASP . 16916 1 315 . ASP . 16916 1 316 . CYS . 16916 1 317 . CYS . 16916 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 . MET 1 1 16916 1 . ASP 2 2 16916 1 . ARG 3 3 16916 1 . GLU 4 4 16916 1 . PRO 5 5 16916 1 . VAL 6 6 16916 1 . THR 7 7 16916 1 . VAL 8 8 16916 1 . ARG 9 9 16916 1 . SER 10 10 16916 1 . TYR 11 11 16916 1 . ALA 12 12 16916 1 . ASN 13 13 16916 1 . ILE 14 14 16916 1 . ALA 15 15 16916 1 . ILE 16 16 16916 1 . ILE 17 17 16916 1 . LYS 18 18 16916 1 . TYR 19 19 16916 1 . TRP 20 20 16916 1 . GLY 21 21 16916 1 . LYS 22 22 16916 1 . LYS 23 23 16916 1 . LYS 24 24 16916 1 . GLU 25 25 16916 1 . LYS 26 26 16916 1 . GLU 27 27 16916 1 . MET 28 28 16916 1 . VAL 29 29 16916 1 . PRO 30 30 16916 1 . ALA 31 31 16916 1 . THR 32 32 16916 1 . SER 33 33 16916 1 . SER 34 34 16916 1 . ILE 35 35 16916 1 . SER 36 36 16916 1 . LEU 37 37 16916 1 . THR 38 38 16916 1 . LEU 39 39 16916 1 . GLU 40 40 16916 1 . ASN 41 41 16916 1 . MET 42 42 16916 1 . TYR 43 43 16916 1 . THR 44 44 16916 1 . GLU 45 45 16916 1 . THR 46 46 16916 1 . THR 47 47 16916 1 . LEU 48 48 16916 1 . SER 49 49 16916 1 . PRO 50 50 16916 1 . LEU 51 51 16916 1 . PRO 52 52 16916 1 . ALA 53 53 16916 1 . ASN 54 54 16916 1 . VAL 55 55 16916 1 . THR 56 56 16916 1 . ALA 57 57 16916 1 . ASP 58 58 16916 1 . GLU 59 59 16916 1 . PHE 60 60 16916 1 . TYR 61 61 16916 1 . ILE 62 62 16916 1 . ASN 63 63 16916 1 . GLY 64 64 16916 1 . GLN 65 65 16916 1 . LEU 66 66 16916 1 . GLN 67 67 16916 1 . ASN 68 68 16916 1 . GLU 69 69 16916 1 . VAL 70 70 16916 1 . GLU 71 71 16916 1 . HIS 72 72 16916 1 . ALA 73 73 16916 1 . LYS 74 74 16916 1 . MET 75 75 16916 1 . SER 76 76 16916 1 . LYS 77 77 16916 1 . ILE 78 78 16916 1 . ILE 79 79 16916 1 . ASP 80 80 16916 1 . ARG 81 81 16916 1 . TYR 82 82 16916 1 . ARG 83 83 16916 1 . PRO 84 84 16916 1 . ALA 85 85 16916 1 . GLY 86 86 16916 1 . GLU 87 87 16916 1 . GLY 88 88 16916 1 . PHE 89 89 16916 1 . VAL 90 90 16916 1 . ARG 91 91 16916 1 . ILE 92 92 16916 1 . ASP 93 93 16916 1 . THR 94 94 16916 1 . GLN 95 95 16916 1 . ASN 96 96 16916 1 . ASN 97 97 16916 1 . MET 98 98 16916 1 . PRO 99 99 16916 1 . THR 100 100 16916 1 . ALA 101 101 16916 1 . ALA 102 102 16916 1 . GLY 103 103 16916 1 . LEU 104 104 16916 1 . SER 105 105 16916 1 . SER 106 106 16916 1 . SER 107 107 16916 1 . SER 108 108 16916 1 . SER 109 109 16916 1 . GLY 110 110 16916 1 . LEU 111 111 16916 1 . SER 112 112 16916 1 . ALA 113 113 16916 1 . LEU 114 114 16916 1 . VAL 115 115 16916 1 . LYS 116 116 16916 1 . ALA 117 117 16916 1 . CYS 118 118 16916 1 . ASN 119 119 16916 1 . ALA 120 120 16916 1 . TYR 121 121 16916 1 . PHE 122 122 16916 1 . LYS 123 123 16916 1 . LEU 124 124 16916 1 . GLY 125 125 16916 1 . LEU 126 126 16916 1 . ASP 127 127 16916 1 . ARG 128 128 16916 1 . SER 129 129 16916 1 . GLN 130 130 16916 1 . LEU 131 131 16916 1 . ALA 132 132 16916 1 . GLN 133 133 16916 1 . GLU 134 134 16916 1 . ALA 135 135 16916 1 . LYS 136 136 16916 1 . PHE 137 137 16916 1 . ALA 138 138 16916 1 . SER 139 139 16916 1 . GLY 140 140 16916 1 . SER 141 141 16916 1 . SER 142 142 16916 1 . SER 143 143 16916 1 . ARG 144 144 16916 1 . SER 145 145 16916 1 . PHE 146 146 16916 1 . TYR 147 147 16916 1 . GLY 148 148 16916 1 . PRO 149 149 16916 1 . LEU 150 150 16916 1 . GLY 151 151 16916 1 . ALA 152 152 16916 1 . TRP 153 153 16916 1 . ASP 154 154 16916 1 . LYS 155 155 16916 1 . ASP 156 156 16916 1 . SER 157 157 16916 1 . GLY 158 158 16916 1 . GLU 159 159 16916 1 . ILE 160 160 16916 1 . TYR 161 161 16916 1 . PRO 162 162 16916 1 . VAL 163 163 16916 1 . GLU 164 164 16916 1 . THR 165 165 16916 1 . ASP 166 166 16916 1 . LEU 167 167 16916 1 . LYS 168 168 16916 1 . LEU 169 169 16916 1 . ALA 170 170 16916 1 . MET 171 171 16916 1 . ILE 172 172 16916 1 . ASN 173 173 16916 1 . LEU 174 174 16916 1 . VAL 175 175 16916 1 . LEU 176 176 16916 1 . GLU 177 177 16916 1 . ASP 178 178 16916 1 . LYS 179 179 16916 1 . LYS 180 180 16916 1 . LYS 181 181 16916 1 . PRO 182 182 16916 1 . ILE 183 183 16916 1 . SER 184 184 16916 1 . SER 185 185 16916 1 . ARG 186 186 16916 1 . ASP 187 187 16916 1 . GLY 188 188 16916 1 . MET 189 189 16916 1 . LYS 190 190 16916 1 . LEU 191 191 16916 1 . CYS 192 192 16916 1 . VAL 193 193 16916 1 . GLU 194 194 16916 1 . THR 195 195 16916 1 . SER 196 196 16916 1 . THR 197 197 16916 1 . THR 198 198 16916 1 . PHE 199 199 16916 1 . ASP 200 200 16916 1 . ASP 201 201 16916 1 . TRP 202 202 16916 1 . VAL 203 203 16916 1 . ARG 204 204 16916 1 . GLN 205 205 16916 1 . SER 206 206 16916 1 . GLU 207 207 16916 1 . LYS 208 208 16916 1 . ASP 209 209 16916 1 . TYR 210 210 16916 1 . GLN 211 211 16916 1 . ASP 212 212 16916 1 . MET 213 213 16916 1 . LEU 214 214 16916 1 . ILE 215 215 16916 1 . TYR 216 216 16916 1 . LEU 217 217 16916 1 . LYS 218 218 16916 1 . GLU 219 219 16916 1 . ASN 220 220 16916 1 . ASP 221 221 16916 1 . PHE 222 222 16916 1 . ALA 223 223 16916 1 . LYS 224 224 16916 1 . ILE 225 225 16916 1 . GLY 226 226 16916 1 . GLU 227 227 16916 1 . LEU 228 228 16916 1 . THR 229 229 16916 1 . GLU 230 230 16916 1 . LYS 231 231 16916 1 . ASN 232 232 16916 1 . ALA 233 233 16916 1 . LEU 234 234 16916 1 . ALA 235 235 16916 1 . MET 236 236 16916 1 . HIS 237 237 16916 1 . ALA 238 238 16916 1 . THR 239 239 16916 1 . THR 240 240 16916 1 . LYS 241 241 16916 1 . THR 242 242 16916 1 . ALA 243 243 16916 1 . SER 244 244 16916 1 . PRO 245 245 16916 1 . ALA 246 246 16916 1 . PHE 247 247 16916 1 . SER 248 248 16916 1 . TYR 249 249 16916 1 . LEU 250 250 16916 1 . THR 251 251 16916 1 . ASP 252 252 16916 1 . ALA 253 253 16916 1 . SER 254 254 16916 1 . TYR 255 255 16916 1 . GLU 256 256 16916 1 . ALA 257 257 16916 1 . MET 258 258 16916 1 . ASP 259 259 16916 1 . PHE 260 260 16916 1 . VAL 261 261 16916 1 . ARG 262 262 16916 1 . GLN 263 263 16916 1 . LEU 264 264 16916 1 . ARG 265 265 16916 1 . GLU 266 266 16916 1 . LYS 267 267 16916 1 . GLY 268 268 16916 1 . GLU 269 269 16916 1 . ALA 270 270 16916 1 . CYS 271 271 16916 1 . TYR 272 272 16916 1 . PHE 273 273 16916 1 . THR 274 274 16916 1 . MET 275 275 16916 1 . ASP 276 276 16916 1 . ALA 277 277 16916 1 . GLY 278 278 16916 1 . PRO 279 279 16916 1 . ASN 280 280 16916 1 . VAL 281 281 16916 1 . LYS 282 282 16916 1 . VAL 283 283 16916 1 . PHE 284 284 16916 1 . CYS 285 285 16916 1 . GLN 286 286 16916 1 . GLU 287 287 16916 1 . LYS 288 288 16916 1 . ASP 289 289 16916 1 . LEU 290 290 16916 1 . GLU 291 291 16916 1 . HIS 292 292 16916 1 . LEU 293 293 16916 1 . SER 294 294 16916 1 . GLU 295 295 16916 1 . ILE 296 296 16916 1 . PHE 297 297 16916 1 . GLY 298 298 16916 1 . GLN 299 299 16916 1 . ARG 300 300 16916 1 . TYR 301 301 16916 1 . ARG 302 302 16916 1 . LEU 303 303 16916 1 . ILE 304 304 16916 1 . VAL 305 305 16916 1 . SER 306 306 16916 1 . LYS 307 307 16916 1 . THR 308 308 16916 1 . LYS 309 309 16916 1 . ASP 310 310 16916 1 . LEU 311 311 16916 1 . SER 312 312 16916 1 . GLN 313 313 16916 1 . ASP 314 314 16916 1 . ASP 315 315 16916 1 . CYS 316 316 16916 1 . CYS 317 317 16916 1 stop_ save_ save_m-5-dip _Entity.Sf_category entity _Entity.Sf_framecode m-5-dip _Entity.Entry_ID 16916 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name m-5-dip _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID m-5-dip _Entity.Nonpolymer_comp_label $chem_comp_m-5-dip _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . m-5-dip . 16916 2 stop_ save_ save_entity_ACP _Entity.Sf_category entity _Entity.Sf_framecode entity_ACP _Entity.Entry_ID 16916 _Entity.ID 3 _Entity.BMRB_code ACP _Entity.Name 'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ACP _Entity.Nonpolymer_comp_label $chem_comp_ACP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 505.208 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER' BMRB 16916 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER' BMRB 16916 3 ACP 'Three letter code' 16916 3 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 1 ACP $chem_comp_ACP 16916 3 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 16916 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 . MG . 16916 4 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16916 _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 $mevalonate_diphosphate_decarboxylase . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . 16916 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16916 _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 $mevalonate_diphosphate_decarboxylase . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . 16916 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_m-5-dip _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_m-5-dip _Chem_comp.Entry_ID 16916 _Chem_comp.ID m-5-dip _Chem_comp.Provenance . _Chem_comp.Name 'mevalonate 5-diphosphate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 3- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C6H10O10P2 _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_ACP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACP _Chem_comp.Entry_ID 16916 _Chem_comp.ID ACP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACP _Chem_comp.PDB_code ACP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACP _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms "ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE" _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H18 N5 O12 P3' _Chem_comp.Formula_weight 505.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DAH _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 ; InChI InChI 1.03 16916 ACP ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O ; SMILES_CANONICAL CACTVS 3.341 16916 ACP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 16916 ACP O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 16916 ACP UFZTZBNSLXELAL-IOSLPCCCSA-N InChIKey InChI 1.03 16916 ACP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16916 ACP ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16916 ACP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine ; 'SYSTEMATIC NAME' ACDLabs 10.04 16916 ACP ; [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16916 ACP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 no no . . . . 0.855 . 23.263 . 12.268 . 1.232 -0.258 -7.184 1 . 16916 ACP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 0.261 . 24.067 . 11.155 . 1.776 1.110 -7.046 2 . 16916 ACP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 1.546 . 24.269 . 13.322 . 2.162 -1.107 -8.188 3 . 16916 ACP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . -0.131 . 22.359 . 12.910 . -0.264 -0.184 -7.773 4 . 16916 ACP PB PB PB PB . P . . S 0 . . . 1 no no . . . . 3.960 . 22.989 . 11.443 . 0.150 -0.107 -4.415 5 . 16916 ACP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 4.312 . 23.616 . 12.735 . -1.225 -0.039 -4.956 6 . 16916 ACP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 3.924 . 23.959 . 10.301 . 0.742 1.382 -4.265 7 . 16916 ACP C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 2.284 . 22.270 . 11.671 . 1.203 -1.068 -5.551 8 . 16916 ACP PA PA PA PA . P . . R 0 . . . 1 no no . . . . 5.743 . 20.743 . 12.106 . -0.817 0.074 -2.025 9 . 16916 ACP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 4.831 . 20.274 . 13.183 . -2.178 0.139 -2.603 10 . 16916 ACP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 7.006 . 21.290 . 12.660 . -0.209 1.560 -1.915 11 . 16916 ACP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 5.012 . 21.836 . 11.181 . 0.125 -0.822 -2.973 12 . 16916 ACP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 6.031 . 19.560 . 11.060 . -0.888 -0.586 -0.558 13 . 16916 ACP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 4.979 . 19.095 . 10.193 . -1.735 0.251 0.230 14 . 16916 ACP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 5.256 . 17.654 . 9.808 . -1.846 -0.323 1.644 15 . 16916 ACP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 6.374 . 17.632 . 8.893 . -0.547 -0.360 2.275 16 . 16916 ACP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 5.652 . 16.801 . 11.014 . -2.694 0.605 2.540 17 . 16916 ACP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 5.204 . 15.448 . 10.861 . -4.037 0.127 2.628 18 . 16916 ACP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 7.170 . 16.925 . 11.034 . -2.000 0.532 3.921 19 . 16916 ACP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 7.857 . 15.936 . 11.824 . -2.896 0.008 4.904 20 . 16916 ACP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 7.474 . 16.946 . 9.532 . -0.814 -0.430 3.692 21 . 16916 ACP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 8.709 . 17.720 . 9.213 . 0.355 0.011 4.455 22 . 16916 ACP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 8.895 . 19.019 . 9.421 . 1.312 0.885 4.030 23 . 16916 ACP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 10.183 . 19.294 . 9.183 . 2.206 1.052 4.960 24 . 16916 ACP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 10.799 . 18.177 . 8.819 . 1.878 0.304 6.041 25 . 16916 ACP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 12.115 . 17.856 . 8.463 . 2.456 0.082 7.302 26 . 16916 ACP N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 13.104 . 18.732 . 8.587 . 3.629 0.721 7.665 27 . 16916 ACP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 12.377 . 16.579 . 8.108 . 1.848 -0.750 8.140 28 . 16916 ACP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 11.429 . 15.645 . 8.114 . 0.729 -1.363 7.803 29 . 16916 ACP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 10.204 . 15.928 . 8.483 . 0.154 -1.191 6.631 30 . 16916 ACP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 9.849 . 17.174 . 8.827 . 0.689 -0.377 5.727 31 . 16916 ACP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 1.923 . 23.758 . 14.028 . 2.150 -0.645 -9.038 32 . 16916 ACP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 0.246 . 21.848 . 13.616 . -0.581 -1.094 -7.847 33 . 16916 ACP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 3.697 . 23.556 . 9.470 . 1.637 1.292 -3.910 34 . 16916 ACP H3B1 H3B1 H3B1 1H3B . H . . N 0 . . . 0 no no . . . . 2.385 . 21.387 . 12.344 . 2.216 -1.118 -5.153 35 . 16916 ACP H3B2 H3B2 H3B2 2H3B . H . . N 0 . . . 0 no no . . . . 1.986 . 21.797 . 10.705 . 0.802 -2.076 -5.653 36 . 16916 ACP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 7.588 . 21.589 . 11.972 . 0.675 1.473 -1.535 37 . 16916 ACP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 3.967 . 19.226 . 10.644 . -2.726 0.296 -0.221 38 . 16916 ACP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 4.840 . 19.752 . 9.303 . -1.312 1.254 0.278 39 . 16916 ACP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 4.323 . 17.240 . 9.359 . -2.281 -1.322 1.614 40 . 16916 ACP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 5.189 . 17.132 . 11.973 . -2.676 1.626 2.157 41 . 16916 ACP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 5.450 . 14.918 . 11.610 . -4.517 0.745 3.197 42 . 16916 ACP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 7.554 . 17.826 . 11.565 . -1.640 1.516 4.220 43 . 16916 ACP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 8.803 . 16.013 . 11.836 . -3.642 0.621 4.957 44 . 16916 ACP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 7.615 . 15.895 . 9.184 . -1.090 -1.446 3.977 45 . 16916 ACP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 8.120 . 19.738 . 9.734 . 1.326 1.366 3.063 46 . 16916 ACP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 14.062 . 18.498 . 8.327 . 4.017 0.563 8.540 47 . 16916 ACP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . 13.112 . 19.059 . 9.552 . 4.066 1.323 7.043 48 . 16916 ACP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 11.664 . 14.612 . 7.806 . 0.267 -2.032 8.514 49 . 16916 ACP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G no N 1 . 16916 ACP 2 . SING PG O2G no N 2 . 16916 ACP 3 . SING PG O3G no N 3 . 16916 ACP 4 . SING PG C3B no N 4 . 16916 ACP 5 . SING O2G HOG2 no N 5 . 16916 ACP 6 . SING O3G HOG3 no N 6 . 16916 ACP 7 . DOUB PB O1B no N 7 . 16916 ACP 8 . SING PB O2B no N 8 . 16916 ACP 9 . SING PB C3B no N 9 . 16916 ACP 10 . SING PB O3A no N 10 . 16916 ACP 11 . SING O2B HOB2 no N 11 . 16916 ACP 12 . SING C3B H3B1 no N 12 . 16916 ACP 13 . SING C3B H3B2 no N 13 . 16916 ACP 14 . DOUB PA O1A no N 14 . 16916 ACP 15 . SING PA O2A no N 15 . 16916 ACP 16 . SING PA O3A no N 16 . 16916 ACP 17 . SING PA O5' no N 17 . 16916 ACP 18 . SING O2A HOA2 no N 18 . 16916 ACP 19 . SING O5' C5' no N 19 . 16916 ACP 20 . SING C5' C4' no N 20 . 16916 ACP 21 . SING C5' H5'1 no N 21 . 16916 ACP 22 . SING C5' H5'2 no N 22 . 16916 ACP 23 . SING C4' O4' no N 23 . 16916 ACP 24 . SING C4' C3' no N 24 . 16916 ACP 25 . SING C4' H4' no N 25 . 16916 ACP 26 . SING O4' C1' no N 26 . 16916 ACP 27 . SING C3' O3' no N 27 . 16916 ACP 28 . SING C3' C2' no N 28 . 16916 ACP 29 . SING C3' H3' no N 29 . 16916 ACP 30 . SING O3' HO3' no N 30 . 16916 ACP 31 . SING C2' O2' no N 31 . 16916 ACP 32 . SING C2' C1' no N 32 . 16916 ACP 33 . SING C2' H2' no N 33 . 16916 ACP 34 . SING O2' HO2' no N 34 . 16916 ACP 35 . SING C1' N9 no N 35 . 16916 ACP 36 . SING C1' H1' no N 36 . 16916 ACP 37 . SING N9 C8 yes N 37 . 16916 ACP 38 . SING N9 C4 yes N 38 . 16916 ACP 39 . DOUB C8 N7 yes N 39 . 16916 ACP 40 . SING C8 H8 no N 40 . 16916 ACP 41 . SING N7 C5 yes N 41 . 16916 ACP 42 . SING C5 C6 yes N 42 . 16916 ACP 43 . DOUB C5 C4 yes N 43 . 16916 ACP 44 . SING C6 N6 no N 44 . 16916 ACP 45 . DOUB C6 N1 yes N 45 . 16916 ACP 46 . SING N6 HN61 no N 46 . 16916 ACP 47 . SING N6 HN62 no N 47 . 16916 ACP 48 . SING N1 C2 yes N 48 . 16916 ACP 49 . DOUB C2 N3 yes N 49 . 16916 ACP 50 . SING C2 H2 no N 50 . 16916 ACP 51 . SING N3 C4 yes N 51 . 16916 ACP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 16916 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:08:25 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Mg/q+2 InChI InChI 1.02b 16916 MG JLVVSXFLKOJNIY-UHFFFAOYAC InChIKey InChI 1.02b 16916 MG [Mg++] SMILES CACTVS 3.341 16916 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 16916 MG [Mg+2] SMILES ACDLabs 10.04 16916 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 16916 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16916 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 16916 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16916 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG . MG . . MG . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16916 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16916 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'mevalonate diphosphate decarboxylase' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $mevalonate_diphosphate_decarboxylase . . 1 . . mM 0.05 . . . 16916 1 2 'mevalonate 5-diphosphate' 'natural abundance' . . 2 $m-5-dip . . 1.2 . . mM 0.05 . . . 16916 1 3 "adenosine 5'-[beta,gamma-methylene]triphosphate" 'natural abundance' . . 3 $entity_ACP . . 10 . . mM 0.5 . . . 16916 1 4 HEPES 'natural abundance' . . . . . . 25 . . mM 0.01 . . . 16916 1 5 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM 0.02 . . . 16916 1 6 DTT 'natural abundance' . . . . . . 1.6 . . mM 0.001 . . . 16916 1 7 'magnesium chloride' 'natural abundance' . . 4 $MG . . 11 . . mM 0.06 . . . 16916 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 16916 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 268.4 . mM 16916 1 pH 7.5 . pH 16916 1 temperature 298 . K 16916 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16916 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16916 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16916 1 'data analysis' 16916 1 processing 16916 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16916 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16916 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16916 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16916 1 2 spectrometer_2 Bruker Avance . 800 . . . 16916 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16916 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16916 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16916 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16916 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16916 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16916 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16916 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16916 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16916 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 16916 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 16916 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 16916 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_spMDD_ternary_complex _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode spMDD_ternary_complex _Assigned_chem_shift_list.Entry_ID 16916 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16916 1 2 '3D HNCO' . . . 16916 1 3 '3D HNCA' . . . 16916 1 4 '3D HNCACB' . . . 16916 1 5 '3D HN(CO)CA' . . . 16916 1 6 '3D 1H-15N NOESY' . . . 16916 1 7 '3D HN(COCA)CB' . . . 16916 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 $NMRPipe . . 16916 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 1 1 MET H H 1 8.386 0.005 . 1 . . . . . 1 Met H . 16916 1 2 . 1 1 1 1 MET C C 13 175.813 0.034 . 1 . . . . . 1 Met C . 16916 1 3 . 1 1 1 1 MET CA C 13 54.895 0.033 . 1 . . . . . 1 Met CA . 16916 1 4 . 1 1 1 1 MET CB C 13 32.206 0.053 . 1 . . . . . 1 Met CB . 16916 1 5 . 1 1 1 1 MET N N 15 121.582 0.044 . 1 . . . . . 1 Met N . 16916 1 6 . 1 1 2 2 ASP H H 1 8.261 0.005 . 1 . . . . . 2 Asp H . 16916 1 7 . 1 1 2 2 ASP C C 13 176.143 0.035 . 1 . . . . . 2 Asp C . 16916 1 8 . 1 1 2 2 ASP CA C 13 54.092 0.006 . 1 . . . . . 2 Asp CA . 16916 1 9 . 1 1 2 2 ASP CB C 13 40.788 0.036 . 1 . . . . . 2 Asp CB . 16916 1 10 . 1 1 2 2 ASP N N 15 122.201 0.047 . 1 . . . . . 2 Asp N . 16916 1 11 . 1 1 3 3 ARG H H 1 8.070 0.005 . 1 . . . . . 3 Arg H . 16916 1 12 . 1 1 3 3 ARG C C 13 175.499 0.007 . 1 . . . . . 3 Arg C . 16916 1 13 . 1 1 3 3 ARG CA C 13 55.131 0.017 . 1 . . . . . 3 Arg CA . 16916 1 14 . 1 1 3 3 ARG CB C 13 30.032 0.056 . 1 . . . . . 3 Arg CB . 16916 1 15 . 1 1 3 3 ARG N N 15 121.551 0.054 . 1 . . . . . 3 Arg N . 16916 1 16 . 1 1 4 4 GLU H H 1 7.800 0.006 . 1 . . . . . 4 Glu H . 16916 1 17 . 1 1 4 4 GLU C C 13 173.690 0.003 . 1 . . . . . 4 Glu C . 16916 1 18 . 1 1 4 4 GLU CA C 13 53.430 0.016 . 1 . . . . . 4 Glu CA . 16916 1 19 . 1 1 4 4 GLU CB C 13 29.873 0.014 . 1 . . . . . 4 Glu CB . 16916 1 20 . 1 1 4 4 GLU N N 15 121.806 0.064 . 1 . . . . . 4 Glu N . 16916 1 21 . 1 1 5 5 PRO C C 13 177.312 0.032 . 1 . . . . . 5 Pro C . 16916 1 22 . 1 1 5 5 PRO CA C 13 62.701 0.064 . 1 . . . . . 5 Pro CA . 16916 1 23 . 1 1 5 5 PRO CB C 13 31.915 0.049 . 1 . . . . . 5 Pro CB . 16916 1 24 . 1 1 6 6 VAL H H 1 8.206 0.004 . 1 . . . . . 6 Val H . 16916 1 25 . 1 1 6 6 VAL C C 13 173.623 0.013 . 1 . . . . . 6 Val C . 16916 1 26 . 1 1 6 6 VAL CA C 13 59.291 0.031 . 1 . . . . . 6 Val CA . 16916 1 27 . 1 1 6 6 VAL CB C 13 34.715 0.062 . 1 . . . . . 6 Val CB . 16916 1 28 . 1 1 6 6 VAL N N 15 116.233 0.058 . 1 . . . . . 6 Val N . 16916 1 29 . 1 1 7 7 THR H H 1 8.371 0.004 . 1 . . . . . 7 Thr H . 16916 1 30 . 1 1 7 7 THR C C 13 174.338 0.022 . 1 . . . . . 7 Thr C . 16916 1 31 . 1 1 7 7 THR CA C 13 61.718 0.039 . 1 . . . . . 7 Thr CA . 16916 1 32 . 1 1 7 7 THR CB C 13 71.199 0.047 . 1 . . . . . 7 Thr CB . 16916 1 33 . 1 1 7 7 THR N N 15 120.315 0.037 . 1 . . . . . 7 Thr N . 16916 1 34 . 1 1 8 8 VAL H H 1 8.706 0.009 . 1 . . . . . 8 Val H . 16916 1 35 . 1 1 8 8 VAL C C 13 172.922 0.018 . 1 . . . . . 8 Val C . 16916 1 36 . 1 1 8 8 VAL CA C 13 57.896 0.035 . 1 . . . . . 8 Val CA . 16916 1 37 . 1 1 8 8 VAL CB C 13 34.578 0.002 . 1 . . . . . 8 Val CB . 16916 1 38 . 1 1 8 8 VAL N N 15 118.556 0.041 . 1 . . . . . 8 Val N . 16916 1 39 . 1 1 9 9 ARG H H 1 8.667 0.005 . 1 . . . . . 9 Arg H . 16916 1 40 . 1 1 9 9 ARG C C 13 175.299 0.030 . 1 . . . . . 9 Arg C . 16916 1 41 . 1 1 9 9 ARG CA C 13 53.723 0.023 . 1 . . . . . 9 Arg CA . 16916 1 42 . 1 1 9 9 ARG CB C 13 33.771 0.039 . 1 . . . . . 9 Arg CB . 16916 1 43 . 1 1 9 9 ARG N N 15 120.239 0.046 . 1 . . . . . 9 Arg N . 16916 1 44 . 1 1 10 10 SER H H 1 8.544 0.004 . 1 . . . . . 10 Ser H . 16916 1 45 . 1 1 10 10 SER C C 13 172.160 0.008 . 1 . . . . . 10 Ser C . 16916 1 46 . 1 1 10 10 SER CA C 13 55.374 0.015 . 1 . . . . . 10 Ser CA . 16916 1 47 . 1 1 10 10 SER CB C 13 64.296 0.063 . 1 . . . . . 10 Ser CB . 16916 1 48 . 1 1 10 10 SER N N 15 116.042 0.076 . 1 . . . . . 10 Ser N . 16916 1 49 . 1 1 11 11 TYR H H 1 7.759 0.005 . 1 . . . . . 11 Tyr H . 16916 1 50 . 1 1 11 11 TYR C C 13 174.945 0.013 . 1 . . . . . 11 Tyr C . 16916 1 51 . 1 1 11 11 TYR CA C 13 58.357 0.039 . 1 . . . . . 11 Tyr CA . 16916 1 52 . 1 1 11 11 TYR CB C 13 40.096 0.055 . 1 . . . . . 11 Tyr CB . 16916 1 53 . 1 1 11 11 TYR N N 15 125.447 0.087 . 1 . . . . . 11 Tyr N . 16916 1 54 . 1 1 12 12 ALA H H 1 8.718 0.006 . 1 . . . . . 12 Ala H . 16916 1 55 . 1 1 12 12 ALA C C 13 175.061 0.024 . 1 . . . . . 12 Ala C . 16916 1 56 . 1 1 12 12 ALA CA C 13 50.722 0.046 . 1 . . . . . 12 Ala CA . 16916 1 57 . 1 1 12 12 ALA CB C 13 20.408 0.099 . 1 . . . . . 12 Ala CB . 16916 1 58 . 1 1 12 12 ALA N N 15 123.608 0.040 . 1 . . . . . 12 Ala N . 16916 1 59 . 1 1 13 13 ASN H H 1 7.986 0.008 . 1 . . . . . 13 Asn H . 16916 1 60 . 1 1 13 13 ASN C C 13 173.584 0.019 . 1 . . . . . 13 Asn C . 16916 1 61 . 1 1 13 13 ASN CA C 13 52.392 0.022 . 1 . . . . . 13 Asn CA . 16916 1 62 . 1 1 13 13 ASN CB C 13 44.095 0.064 . 1 . . . . . 13 Asn CB . 16916 1 63 . 1 1 13 13 ASN N N 15 114.366 0.059 . 1 . . . . . 13 Asn N . 16916 1 64 . 1 1 14 14 ILE H H 1 8.727 0.007 . 1 . . . . . 14 Ile H . 16916 1 65 . 1 1 14 14 ILE C C 13 174.857 0.040 . 1 . . . . . 14 Ile C . 16916 1 66 . 1 1 14 14 ILE CA C 13 58.861 0.028 . 1 . . . . . 14 Ile CA . 16916 1 67 . 1 1 14 14 ILE CB C 13 40.462 0.000 . 1 . . . . . 14 Ile CB . 16916 1 68 . 1 1 14 14 ILE N N 15 120.208 0.057 . 1 . . . . . 14 Ile N . 16916 1 69 . 1 1 15 15 ALA H H 1 9.887 0.010 . 1 . . . . . 15 Ala H . 16916 1 70 . 1 1 15 15 ALA C C 13 178.082 0.030 . 1 . . . . . 15 Ala C . 16916 1 71 . 1 1 15 15 ALA CA C 13 51.567 0.035 . 1 . . . . . 15 Ala CA . 16916 1 72 . 1 1 15 15 ALA CB C 13 19.905 0.077 . 1 . . . . . 15 Ala CB . 16916 1 73 . 1 1 15 15 ALA N N 15 130.358 0.061 . 1 . . . . . 15 Ala N . 16916 1 74 . 1 1 16 16 ILE H H 1 8.931 0.005 . 1 . . . . . 16 Ile H . 16916 1 75 . 1 1 16 16 ILE C C 13 176.343 0.018 . 1 . . . . . 16 Ile C . 16916 1 76 . 1 1 16 16 ILE CA C 13 62.020 0.041 . 1 . . . . . 16 Ile CA . 16916 1 77 . 1 1 16 16 ILE CB C 13 36.331 0.061 . 1 . . . . . 16 Ile CB . 16916 1 78 . 1 1 16 16 ILE N N 15 116.667 0.070 . 1 . . . . . 16 Ile N . 16916 1 79 . 1 1 17 17 ILE H H 1 7.302 0.004 . 1 . . . . . 17 Ile H . 16916 1 80 . 1 1 17 17 ILE C C 13 177.196 0.028 . 1 . . . . . 17 Ile C . 16916 1 81 . 1 1 17 17 ILE CA C 13 57.661 0.032 . 1 . . . . . 17 Ile CA . 16916 1 82 . 1 1 17 17 ILE CB C 13 36.963 0.052 . 1 . . . . . 17 Ile CB . 16916 1 83 . 1 1 17 17 ILE N N 15 122.867 0.037 . 1 . . . . . 17 Ile N . 16916 1 84 . 1 1 18 18 LYS H H 1 9.209 0.005 . 1 . . . . . 18 Lys H . 16916 1 85 . 1 1 18 18 LYS C C 13 177.699 0.018 . 1 . . . . . 18 Lys C . 16916 1 86 . 1 1 18 18 LYS CA C 13 55.646 0.032 . 1 . . . . . 18 Lys CA . 16916 1 87 . 1 1 18 18 LYS CB C 13 32.770 0.104 . 1 . . . . . 18 Lys CB . 16916 1 88 . 1 1 18 18 LYS N N 15 121.955 0.043 . 1 . . . . . 18 Lys N . 16916 1 89 . 1 1 19 19 TYR H H 1 9.968 0.010 . 1 . . . . . 19 Tyr H . 16916 1 90 . 1 1 19 19 TYR C C 13 172.313 0.014 . 1 . . . . . 19 Tyr C . 16916 1 91 . 1 1 19 19 TYR CA C 13 54.151 0.016 . 1 . . . . . 19 Tyr CA . 16916 1 92 . 1 1 19 19 TYR CB C 13 36.697 0.096 . 1 . . . . . 19 Tyr CB . 16916 1 93 . 1 1 19 19 TYR N N 15 128.491 0.056 . 1 . . . . . 19 Tyr N . 16916 1 94 . 1 1 20 20 TRP H H 1 7.749 0.006 . 1 . . . . . 20 Trp H . 16916 1 95 . 1 1 20 20 TRP HE1 H 1 9.120 0.002 . 1 . . . . . 20 Trp HE1 . 16916 1 96 . 1 1 20 20 TRP C C 13 173.704 0.014 . 1 . . . . . 20 Trp C . 16916 1 97 . 1 1 20 20 TRP CA C 13 58.009 0.046 . 1 . . . . . 20 Trp CA . 16916 1 98 . 1 1 20 20 TRP CB C 13 31.501 0.025 . 1 . . . . . 20 Trp CB . 16916 1 99 . 1 1 20 20 TRP N N 15 126.304 0.058 . 1 . . . . . 20 Trp N . 16916 1 100 . 1 1 20 20 TRP NE1 N 15 126.128 0.016 . 1 . . . . . 20 Trp NE1 . 16916 1 101 . 1 1 21 21 GLY H H 1 7.493 0.006 . 1 . . . . . 21 Gly H . 16916 1 102 . 1 1 21 21 GLY C C 13 172.612 0.034 . 1 . . . . . 21 Gly C . 16916 1 103 . 1 1 21 21 GLY CA C 13 43.784 0.047 . 1 . . . . . 21 Gly CA . 16916 1 104 . 1 1 21 21 GLY N N 15 118.705 0.145 . 1 . . . . . 21 Gly N . 16916 1 105 . 1 1 22 22 LYS H H 1 8.539 0.005 . 1 . . . . . 22 Lys H . 16916 1 106 . 1 1 22 22 LYS C C 13 175.637 0.025 . 1 . . . . . 22 Lys C . 16916 1 107 . 1 1 22 22 LYS CA C 13 55.910 0.044 . 1 . . . . . 22 Lys CA . 16916 1 108 . 1 1 22 22 LYS CB C 13 32.486 0.065 . 1 . . . . . 22 Lys CB . 16916 1 109 . 1 1 22 22 LYS N N 15 124.549 0.048 . 1 . . . . . 22 Lys N . 16916 1 110 . 1 1 23 23 LYS H H 1 8.683 0.006 . 1 . . . . . 23 Lys H . 16916 1 111 . 1 1 23 23 LYS C C 13 177.082 0.008 . 1 . . . . . 23 Lys C . 16916 1 112 . 1 1 23 23 LYS CA C 13 57.071 0.006 . 1 . . . . . 23 Lys CA . 16916 1 113 . 1 1 23 23 LYS CB C 13 32.801 0.076 . 1 . . . . . 23 Lys CB . 16916 1 114 . 1 1 23 23 LYS N N 15 126.052 0.066 . 1 . . . . . 23 Lys N . 16916 1 115 . 1 1 30 30 PRO C C 13 174.665 0.018 . 1 . . . . . 30 Pro C . 16916 1 116 . 1 1 30 30 PRO CA C 13 62.006 0.046 . 1 . . . . . 30 Pro CA . 16916 1 117 . 1 1 30 30 PRO CB C 13 31.605 0.001 . 1 . . . . . 30 Pro CB . 16916 1 118 . 1 1 31 31 ALA H H 1 9.412 0.005 . 1 . . . . . 31 Ala H . 16916 1 119 . 1 1 31 31 ALA C C 13 177.155 0.019 . 1 . . . . . 31 Ala C . 16916 1 120 . 1 1 31 31 ALA CA C 13 52.804 0.028 . 1 . . . . . 31 Ala CA . 16916 1 121 . 1 1 31 31 ALA CB C 13 18.036 0.089 . 1 . . . . . 31 Ala CB . 16916 1 122 . 1 1 31 31 ALA N N 15 119.528 0.035 . 1 . . . . . 31 Ala N . 16916 1 123 . 1 1 32 32 THR H H 1 6.975 0.004 . 1 . . . . . 32 Thr H . 16916 1 124 . 1 1 32 32 THR C C 13 173.687 0.010 . 1 . . . . . 32 Thr C . 16916 1 125 . 1 1 32 32 THR CA C 13 58.489 0.030 . 1 . . . . . 32 Thr CA . 16916 1 126 . 1 1 32 32 THR CB C 13 70.152 0.050 . 1 . . . . . 32 Thr CB . 16916 1 127 . 1 1 32 32 THR N N 15 102.976 0.046 . 1 . . . . . 32 Thr N . 16916 1 128 . 1 1 33 33 SER H H 1 8.039 0.009 . 1 . . . . . 33 Ser H . 16916 1 129 . 1 1 33 33 SER C C 13 171.808 0.046 . 1 . . . . . 33 Ser C . 16916 1 130 . 1 1 33 33 SER CA C 13 58.022 0.027 . 1 . . . . . 33 Ser CA . 16916 1 131 . 1 1 33 33 SER CB C 13 61.367 0.072 . 1 . . . . . 33 Ser CB . 16916 1 132 . 1 1 33 33 SER N N 15 121.614 0.047 . 1 . . . . . 33 Ser N . 16916 1 133 . 1 1 34 34 SER H H 1 8.636 0.005 . 1 . . . . . 34 Ser H . 16916 1 134 . 1 1 34 34 SER C C 13 173.716 0.028 . 1 . . . . . 34 Ser C . 16916 1 135 . 1 1 34 34 SER CA C 13 57.266 0.026 . 1 . . . . . 34 Ser CA . 16916 1 136 . 1 1 34 34 SER CB C 13 65.910 0.090 . 1 . . . . . 34 Ser CB . 16916 1 137 . 1 1 34 34 SER N N 15 112.023 0.043 . 1 . . . . . 34 Ser N . 16916 1 138 . 1 1 35 35 ILE H H 1 8.099 0.005 . 1 . . . . . 35 Ile H . 16916 1 139 . 1 1 35 35 ILE C C 13 174.891 0.021 . 1 . . . . . 35 Ile C . 16916 1 140 . 1 1 35 35 ILE CA C 13 60.574 0.035 . 1 . . . . . 35 Ile CA . 16916 1 141 . 1 1 35 35 ILE CB C 13 43.194 0.052 . 1 . . . . . 35 Ile CB . 16916 1 142 . 1 1 35 35 ILE N N 15 117.258 0.051 . 1 . . . . . 35 Ile N . 16916 1 143 . 1 1 36 36 SER H H 1 10.233 0.006 . 1 . . . . . 36 Ser H . 16916 1 144 . 1 1 36 36 SER C C 13 171.954 0.018 . 1 . . . . . 36 Ser C . 16916 1 145 . 1 1 36 36 SER CA C 13 56.479 0.019 . 1 . . . . . 36 Ser CA . 16916 1 146 . 1 1 36 36 SER CB C 13 67.617 0.046 . 1 . . . . . 36 Ser CB . 16916 1 147 . 1 1 36 36 SER N N 15 123.528 0.046 . 1 . . . . . 36 Ser N . 16916 1 148 . 1 1 37 37 LEU H H 1 8.568 0.005 . 1 . . . . . 37 Leu H . 16916 1 149 . 1 1 37 37 LEU C C 13 176.536 0.031 . 1 . . . . . 37 Leu C . 16916 1 150 . 1 1 37 37 LEU CA C 13 53.659 0.023 . 1 . . . . . 37 Leu CA . 16916 1 151 . 1 1 37 37 LEU CB C 13 44.039 0.046 . 1 . . . . . 37 Leu CB . 16916 1 152 . 1 1 37 37 LEU N N 15 119.257 0.077 . 1 . . . . . 37 Leu N . 16916 1 153 . 1 1 38 38 THR H H 1 9.048 0.005 . 1 . . . . . 38 Thr H . 16916 1 154 . 1 1 38 38 THR C C 13 175.041 0.032 . 1 . . . . . 38 Thr C . 16916 1 155 . 1 1 38 38 THR CA C 13 62.101 0.048 . 1 . . . . . 38 Thr CA . 16916 1 156 . 1 1 38 38 THR CB C 13 68.128 0.092 . 1 . . . . . 38 Thr CB . 16916 1 157 . 1 1 38 38 THR N N 15 122.324 0.052 . 1 . . . . . 38 Thr N . 16916 1 158 . 1 1 39 39 LEU H H 1 8.869 0.005 . 1 . . . . . 39 Leu H . 16916 1 159 . 1 1 39 39 LEU C C 13 175.129 0.015 . 1 . . . . . 39 Leu C . 16916 1 160 . 1 1 39 39 LEU CA C 13 54.387 0.022 . 1 . . . . . 39 Leu CA . 16916 1 161 . 1 1 39 39 LEU CB C 13 41.284 0.033 . 1 . . . . . 39 Leu CB . 16916 1 162 . 1 1 39 39 LEU N N 15 129.249 0.047 . 1 . . . . . 39 Leu N . 16916 1 163 . 1 1 40 40 GLU H H 1 7.548 0.010 . 1 . . . . . 40 Glu H . 16916 1 164 . 1 1 40 40 GLU C C 13 176.084 0.020 . 1 . . . . . 40 Glu C . 16916 1 165 . 1 1 40 40 GLU CA C 13 57.982 0.048 . 1 . . . . . 40 Glu CA . 16916 1 166 . 1 1 40 40 GLU CB C 13 29.702 0.000 . 1 . . . . . 40 Glu CB . 16916 1 167 . 1 1 40 40 GLU N N 15 118.931 0.074 . 1 . . . . . 40 Glu N . 16916 1 168 . 1 1 41 41 ASN H H 1 8.519 0.012 . 1 . . . . . 41 Asn H . 16916 1 169 . 1 1 41 41 ASN C C 13 174.974 0.026 . 1 . . . . . 41 Asn C . 16916 1 170 . 1 1 41 41 ASN CA C 13 51.982 0.045 . 1 . . . . . 41 Asn CA . 16916 1 171 . 1 1 41 41 ASN CB C 13 39.237 0.052 . 1 . . . . . 41 Asn CB . 16916 1 172 . 1 1 41 41 ASN N N 15 113.730 0.055 . 1 . . . . . 41 Asn N . 16916 1 173 . 1 1 42 42 MET H H 1 6.976 0.005 . 1 . . . . . 42 Met H . 16916 1 174 . 1 1 42 42 MET C C 13 172.716 0.020 . 1 . . . . . 42 Met C . 16916 1 175 . 1 1 42 42 MET CA C 13 54.834 0.028 . 1 . . . . . 42 Met CA . 16916 1 176 . 1 1 42 42 MET CB C 13 35.194 0.033 . 1 . . . . . 42 Met CB . 16916 1 177 . 1 1 42 42 MET N N 15 118.643 0.043 . 1 . . . . . 42 Met N . 16916 1 178 . 1 1 43 43 TYR H H 1 7.850 0.011 . 1 . . . . . 43 Tyr H . 16916 1 179 . 1 1 43 43 TYR C C 13 173.253 0.035 . 1 . . . . . 43 Tyr C . 16916 1 180 . 1 1 43 43 TYR CA C 13 55.256 0.020 . 1 . . . . . 43 Tyr CA . 16916 1 181 . 1 1 43 43 TYR CB C 13 39.954 0.060 . 1 . . . . . 43 Tyr CB . 16916 1 182 . 1 1 43 43 TYR N N 15 118.404 0.086 . 1 . . . . . 43 Tyr N . 16916 1 183 . 1 1 44 44 THR H H 1 8.611 0.012 . 1 . . . . . 44 Thr H . 16916 1 184 . 1 1 44 44 THR C C 13 172.940 0.019 . 1 . . . . . 44 Thr C . 16916 1 185 . 1 1 44 44 THR CA C 13 61.847 0.039 . 1 . . . . . 44 Thr CA . 16916 1 186 . 1 1 44 44 THR CB C 13 73.396 0.053 . 1 . . . . . 44 Thr CB . 16916 1 187 . 1 1 44 44 THR N N 15 115.827 0.130 . 1 . . . . . 44 Thr N . 16916 1 188 . 1 1 45 45 GLU H H 1 8.972 0.015 . 1 . . . . . 45 Glu H . 16916 1 189 . 1 1 45 45 GLU C C 13 175.697 0.018 . 1 . . . . . 45 Glu C . 16916 1 190 . 1 1 45 45 GLU CA C 13 54.477 0.026 . 1 . . . . . 45 Glu CA . 16916 1 191 . 1 1 45 45 GLU CB C 13 31.968 0.050 . 1 . . . . . 45 Glu CB . 16916 1 192 . 1 1 45 45 GLU N N 15 125.868 0.077 . 1 . . . . . 45 Glu N . 16916 1 193 . 1 1 46 46 THR H H 1 8.930 0.014 . 1 . . . . . 46 Thr H . 16916 1 194 . 1 1 46 46 THR C C 13 172.361 0.043 . 1 . . . . . 46 Thr C . 16916 1 195 . 1 1 46 46 THR CA C 13 62.367 0.070 . 1 . . . . . 46 Thr CA . 16916 1 196 . 1 1 46 46 THR CB C 13 71.767 0.114 . 1 . . . . . 46 Thr CB . 16916 1 197 . 1 1 46 46 THR N N 15 124.411 0.092 . 1 . . . . . 46 Thr N . 16916 1 198 . 1 1 47 47 THR H H 1 9.180 0.005 . 1 . . . . . 47 Thr H . 16916 1 199 . 1 1 47 47 THR C C 13 174.225 0.027 . 1 . . . . . 47 Thr C . 16916 1 200 . 1 1 47 47 THR CA C 13 60.110 0.043 . 1 . . . . . 47 Thr CA . 16916 1 201 . 1 1 47 47 THR CB C 13 71.371 0.070 . 1 . . . . . 47 Thr CB . 16916 1 202 . 1 1 47 47 THR N N 15 125.804 0.070 . 1 . . . . . 47 Thr N . 16916 1 203 . 1 1 48 48 LEU H H 1 8.343 0.004 . 1 . . . . . 48 Leu H . 16916 1 204 . 1 1 48 48 LEU C C 13 174.914 0.027 . 1 . . . . . 48 Leu C . 16916 1 205 . 1 1 48 48 LEU CA C 13 52.729 0.016 . 1 . . . . . 48 Leu CA . 16916 1 206 . 1 1 48 48 LEU CB C 13 43.475 0.049 . 1 . . . . . 48 Leu CB . 16916 1 207 . 1 1 48 48 LEU N N 15 127.001 0.065 . 1 . . . . . 48 Leu N . 16916 1 208 . 1 1 49 49 SER H H 1 8.166 0.005 . 1 . . . . . 49 Ser H . 16916 1 209 . 1 1 49 49 SER C C 13 174.100 0.000 . 1 . . . . . 49 Ser C . 16916 1 210 . 1 1 49 49 SER CA C 13 55.381 0.008 . 1 . . . . . 49 Ser CA . 16916 1 211 . 1 1 49 49 SER CB C 13 63.669 0.086 . 1 . . . . . 49 Ser CB . 16916 1 212 . 1 1 49 49 SER N N 15 112.805 0.045 . 1 . . . . . 49 Ser N . 16916 1 213 . 1 1 50 50 PRO C C 13 178.078 0.000 . 1 . . . . . 50 Pro C . 16916 1 214 . 1 1 50 50 PRO CA C 13 63.568 0.055 . 1 . . . . . 50 Pro CA . 16916 1 215 . 1 1 50 50 PRO CB C 13 31.581 0.021 . 1 . . . . . 50 Pro CB . 16916 1 216 . 1 1 51 51 LEU H H 1 7.801 0.005 . 1 . . . . . 51 Leu H . 16916 1 217 . 1 1 51 51 LEU C C 13 175.199 0.000 . 1 . . . . . 51 Leu C . 16916 1 218 . 1 1 51 51 LEU CA C 13 52.151 0.016 . 1 . . . . . 51 Leu CA . 16916 1 219 . 1 1 51 51 LEU CB C 13 42.016 0.049 . 1 . . . . . 51 Leu CB . 16916 1 220 . 1 1 51 51 LEU N N 15 122.639 0.072 . 1 . . . . . 51 Leu N . 16916 1 221 . 1 1 52 52 PRO C C 13 176.970 0.033 . 1 . . . . . 52 Pro C . 16916 1 222 . 1 1 52 52 PRO CA C 13 62.592 0.052 . 1 . . . . . 52 Pro CA . 16916 1 223 . 1 1 52 52 PRO CB C 13 32.071 0.005 . 1 . . . . . 52 Pro CB . 16916 1 224 . 1 1 53 53 ALA H H 1 8.450 0.005 . 1 . . . . . 53 Ala H . 16916 1 225 . 1 1 53 53 ALA C C 13 178.098 0.027 . 1 . . . . . 53 Ala C . 16916 1 226 . 1 1 53 53 ALA CA C 13 53.984 0.028 . 1 . . . . . 53 Ala CA . 16916 1 227 . 1 1 53 53 ALA CB C 13 18.212 0.043 . 1 . . . . . 53 Ala CB . 16916 1 228 . 1 1 53 53 ALA N N 15 120.711 0.039 . 1 . . . . . 53 Ala N . 16916 1 229 . 1 1 54 54 ASN H H 1 8.064 0.006 . 1 . . . . . 54 Asn H . 16916 1 230 . 1 1 54 54 ASN C C 13 175.830 0.029 . 1 . . . . . 54 Asn C . 16916 1 231 . 1 1 54 54 ASN CA C 13 53.308 0.028 . 1 . . . . . 54 Asn CA . 16916 1 232 . 1 1 54 54 ASN CB C 13 37.163 0.055 . 1 . . . . . 54 Asn CB . 16916 1 233 . 1 1 54 54 ASN N N 15 111.985 0.043 . 1 . . . . . 54 Asn N . 16916 1 234 . 1 1 55 55 VAL H H 1 7.537 0.005 . 1 . . . . . 55 Val H . 16916 1 235 . 1 1 55 55 VAL C C 13 177.023 0.028 . 1 . . . . . 55 Val C . 16916 1 236 . 1 1 55 55 VAL CA C 13 62.107 0.037 . 1 . . . . . 55 Val CA . 16916 1 237 . 1 1 55 55 VAL CB C 13 31.138 0.013 . 1 . . . . . 55 Val CB . 16916 1 238 . 1 1 55 55 VAL N N 15 118.130 0.073 . 1 . . . . . 55 Val N . 16916 1 239 . 1 1 56 56 THR H H 1 8.313 0.006 . 1 . . . . . 56 Thr H . 16916 1 240 . 1 1 56 56 THR C C 13 172.917 0.039 . 1 . . . . . 56 Thr C . 16916 1 241 . 1 1 56 56 THR CA C 13 61.026 0.044 . 1 . . . . . 56 Thr CA . 16916 1 242 . 1 1 56 56 THR CB C 13 68.772 0.071 . 1 . . . . . 56 Thr CB . 16916 1 243 . 1 1 56 56 THR N N 15 110.219 0.038 . 1 . . . . . 56 Thr N . 16916 1 244 . 1 1 57 57 ALA H H 1 6.542 0.006 . 1 . . . . . 57 Ala H . 16916 1 245 . 1 1 57 57 ALA C C 13 175.990 0.010 . 1 . . . . . 57 Ala C . 16916 1 246 . 1 1 57 57 ALA CA C 13 51.318 0.023 . 1 . . . . . 57 Ala CA . 16916 1 247 . 1 1 57 57 ALA CB C 13 21.525 0.016 . 1 . . . . . 57 Ala CB . 16916 1 248 . 1 1 57 57 ALA N N 15 122.270 0.046 . 1 . . . . . 57 Ala N . 16916 1 249 . 1 1 58 58 ASP H H 1 7.966 0.006 . 1 . . . . . 58 Asp H . 16916 1 250 . 1 1 58 58 ASP C C 13 175.755 0.044 . 1 . . . . . 58 Asp C . 16916 1 251 . 1 1 58 58 ASP CA C 13 55.190 0.014 . 1 . . . . . 58 Asp CA . 16916 1 252 . 1 1 58 58 ASP CB C 13 41.588 0.020 . 1 . . . . . 58 Asp CB . 16916 1 253 . 1 1 58 58 ASP N N 15 118.421 0.044 . 1 . . . . . 58 Asp N . 16916 1 254 . 1 1 59 59 GLU H H 1 8.346 0.004 . 1 . . . . . 59 Glu H . 16916 1 255 . 1 1 59 59 GLU C C 13 174.622 0.018 . 1 . . . . . 59 Glu C . 16916 1 256 . 1 1 59 59 GLU CA C 13 54.615 0.030 . 1 . . . . . 59 Glu CA . 16916 1 257 . 1 1 59 59 GLU CB C 13 34.793 0.015 . 1 . . . . . 59 Glu CB . 16916 1 258 . 1 1 59 59 GLU N N 15 117.557 0.040 . 1 . . . . . 59 Glu N . 16916 1 259 . 1 1 60 60 PHE H H 1 9.093 0.005 . 1 . . . . . 60 Phe H . 16916 1 260 . 1 1 60 60 PHE C C 13 171.604 0.029 . 1 . . . . . 60 Phe C . 16916 1 261 . 1 1 60 60 PHE CA C 13 53.786 0.017 . 1 . . . . . 60 Phe CA . 16916 1 262 . 1 1 60 60 PHE CB C 13 38.940 0.086 . 1 . . . . . 60 Phe CB . 16916 1 263 . 1 1 60 60 PHE N N 15 125.654 0.103 . 1 . . . . . 60 Phe N . 16916 1 264 . 1 1 61 61 TYR H H 1 9.154 0.008 . 1 . . . . . 61 Tyr H . 16916 1 265 . 1 1 61 61 TYR C C 13 175.522 0.038 . 1 . . . . . 61 Tyr C . 16916 1 266 . 1 1 61 61 TYR CA C 13 56.058 0.028 . 1 . . . . . 61 Tyr CA . 16916 1 267 . 1 1 61 61 TYR CB C 13 41.930 0.000 . 1 . . . . . 61 Tyr CB . 16916 1 268 . 1 1 61 61 TYR N N 15 128.311 0.055 . 1 . . . . . 61 Tyr N . 16916 1 269 . 1 1 62 62 ILE H H 1 7.847 0.016 . 1 . . . . . 62 Ile H . 16916 1 270 . 1 1 62 62 ILE C C 13 177.635 0.030 . 1 . . . . . 62 Ile C . 16916 1 271 . 1 1 62 62 ILE CA C 13 60.065 0.047 . 1 . . . . . 62 Ile CA . 16916 1 272 . 1 1 62 62 ILE CB C 13 39.150 0.017 . 1 . . . . . 62 Ile CB . 16916 1 273 . 1 1 62 62 ILE N N 15 117.903 0.079 . 1 . . . . . 62 Ile N . 16916 1 274 . 1 1 63 63 ASN H H 1 9.583 0.014 . 1 . . . . . 63 Asn H . 16916 1 275 . 1 1 63 63 ASN C C 13 175.882 0.029 . 1 . . . . . 63 Asn C . 16916 1 276 . 1 1 63 63 ASN CA C 13 53.829 0.027 . 1 . . . . . 63 Asn CA . 16916 1 277 . 1 1 63 63 ASN CB C 13 36.248 0.041 . 1 . . . . . 63 Asn CB . 16916 1 278 . 1 1 63 63 ASN N N 15 130.212 0.060 . 1 . . . . . 63 Asn N . 16916 1 279 . 1 1 64 64 GLY H H 1 9.337 0.005 . 1 . . . . . 64 Gly H . 16916 1 280 . 1 1 64 64 GLY C C 13 174.085 0.016 . 1 . . . . . 64 Gly C . 16916 1 281 . 1 1 64 64 GLY CA C 13 45.024 0.048 . 1 . . . . . 64 Gly CA . 16916 1 282 . 1 1 64 64 GLY N N 15 104.081 0.050 . 1 . . . . . 64 Gly N . 16916 1 283 . 1 1 65 65 GLN H H 1 8.072 0.009 . 1 . . . . . 65 Gln H . 16916 1 284 . 1 1 65 65 GLN C C 13 176.475 0.024 . 1 . . . . . 65 Gln C . 16916 1 285 . 1 1 65 65 GLN CA C 13 53.720 0.021 . 1 . . . . . 65 Gln CA . 16916 1 286 . 1 1 65 65 GLN CB C 13 29.240 0.059 . 1 . . . . . 65 Gln CB . 16916 1 287 . 1 1 65 65 GLN N N 15 120.369 0.048 . 1 . . . . . 65 Gln N . 16916 1 288 . 1 1 66 66 LEU H H 1 9.226 0.007 . 1 . . . . . 66 Leu H . 16916 1 289 . 1 1 66 66 LEU C C 13 177.815 0.011 . 1 . . . . . 66 Leu C . 16916 1 290 . 1 1 66 66 LEU CA C 13 55.866 0.024 . 1 . . . . . 66 Leu CA . 16916 1 291 . 1 1 66 66 LEU CB C 13 41.309 0.026 . 1 . . . . . 66 Leu CB . 16916 1 292 . 1 1 66 66 LEU N N 15 133.971 0.061 . 1 . . . . . 66 Leu N . 16916 1 293 . 1 1 67 67 GLN H H 1 8.241 0.006 . 1 . . . . . 67 Gln H . 16916 1 294 . 1 1 67 67 GLN C C 13 174.952 0.028 . 1 . . . . . 67 Gln C . 16916 1 295 . 1 1 67 67 GLN CA C 13 53.756 0.016 . 1 . . . . . 67 Gln CA . 16916 1 296 . 1 1 67 67 GLN CB C 13 30.192 0.030 . 1 . . . . . 67 Gln CB . 16916 1 297 . 1 1 67 67 GLN N N 15 125.422 0.117 . 1 . . . . . 67 Gln N . 16916 1 298 . 1 1 68 68 ASN H H 1 8.550 0.008 . 1 . . . . . 68 Asn H . 16916 1 299 . 1 1 68 68 ASN C C 13 177.908 0.043 . 1 . . . . . 68 Asn C . 16916 1 300 . 1 1 68 68 ASN CA C 13 52.481 0.031 . 1 . . . . . 68 Asn CA . 16916 1 301 . 1 1 68 68 ASN CB C 13 38.134 0.081 . 1 . . . . . 68 Asn CB . 16916 1 302 . 1 1 68 68 ASN N N 15 117.288 0.051 . 1 . . . . . 68 Asn N . 16916 1 303 . 1 1 69 69 GLU H H 1 9.241 0.005 . 1 . . . . . 69 Glu H . 16916 1 304 . 1 1 69 69 GLU C C 13 179.241 0.000 . 1 . . . . . 69 Glu C . 16916 1 305 . 1 1 69 69 GLU CA C 13 60.066 0.046 . 1 . . . . . 69 Glu CA . 16916 1 306 . 1 1 69 69 GLU CB C 13 28.631 0.013 . 1 . . . . . 69 Glu CB . 16916 1 307 . 1 1 69 69 GLU N N 15 120.968 0.085 . 1 . . . . . 69 Glu N . 16916 1 308 . 1 1 70 70 VAL H H 1 7.798 0.007 . 1 . . . . . 70 Val H . 16916 1 309 . 1 1 70 70 VAL C C 13 179.731 0.060 . 1 . . . . . 70 Val C . 16916 1 310 . 1 1 70 70 VAL CA C 13 65.717 0.037 . 1 . . . . . 70 Val CA . 16916 1 311 . 1 1 70 70 VAL CB C 13 31.146 0.022 . 1 . . . . . 70 Val CB . 16916 1 312 . 1 1 70 70 VAL N N 15 123.784 0.063 . 1 . . . . . 70 Val N . 16916 1 313 . 1 1 71 71 GLU H H 1 8.655 0.013 . 1 . . . . . 71 Glu H . 16916 1 314 . 1 1 71 71 GLU C C 13 180.003 0.040 . 1 . . . . . 71 Glu C . 16916 1 315 . 1 1 71 71 GLU CA C 13 58.206 0.034 . 1 . . . . . 71 Glu CA . 16916 1 316 . 1 1 71 71 GLU CB C 13 28.693 0.060 . 1 . . . . . 71 Glu CB . 16916 1 317 . 1 1 71 71 GLU N N 15 120.511 0.025 . 1 . . . . . 71 Glu N . 16916 1 318 . 1 1 72 72 HIS H H 1 8.255 0.005 . 1 . . . . . 72 His H . 16916 1 319 . 1 1 72 72 HIS C C 13 177.403 0.034 . 1 . . . . . 72 His C . 16916 1 320 . 1 1 72 72 HIS CA C 13 62.466 0.034 . 1 . . . . . 72 His CA . 16916 1 321 . 1 1 72 72 HIS CB C 13 28.564 0.000 . 1 . . . . . 72 His CB . 16916 1 322 . 1 1 72 72 HIS N N 15 116.979 0.103 . 1 . . . . . 72 His N . 16916 1 323 . 1 1 73 73 ALA H H 1 7.866 0.003 . 1 . . . . . 73 Ala H . 16916 1 324 . 1 1 73 73 ALA C C 13 180.573 0.018 . 1 . . . . . 73 Ala C . 16916 1 325 . 1 1 73 73 ALA CA C 13 54.947 0.017 . 1 . . . . . 73 Ala CA . 16916 1 326 . 1 1 73 73 ALA CB C 13 17.219 0.076 . 1 . . . . . 73 Ala CB . 16916 1 327 . 1 1 73 73 ALA N N 15 120.573 0.072 . 1 . . . . . 73 Ala N . 16916 1 328 . 1 1 74 74 LYS H H 1 7.609 0.010 . 1 . . . . . 74 Lys H . 16916 1 329 . 1 1 74 74 LYS C C 13 179.207 0.005 . 1 . . . . . 74 Lys C . 16916 1 330 . 1 1 74 74 LYS CA C 13 59.102 0.036 . 1 . . . . . 74 Lys CA . 16916 1 331 . 1 1 74 74 LYS CB C 13 32.384 0.029 . 1 . . . . . 74 Lys CB . 16916 1 332 . 1 1 74 74 LYS N N 15 118.223 0.052 . 1 . . . . . 74 Lys N . 16916 1 333 . 1 1 75 75 MET H H 1 7.520 0.013 . 1 . . . . . 75 Met H . 16916 1 334 . 1 1 75 75 MET C C 13 179.665 0.041 . 1 . . . . . 75 Met C . 16916 1 335 . 1 1 75 75 MET CA C 13 56.144 0.031 . 1 . . . . . 75 Met CA . 16916 1 336 . 1 1 75 75 MET CB C 13 30.740 0.081 . 1 . . . . . 75 Met CB . 16916 1 337 . 1 1 75 75 MET N N 15 115.607 0.110 . 1 . . . . . 75 Met N . 16916 1 338 . 1 1 76 76 SER H H 1 8.914 0.004 . 1 . . . . . 76 Ser H . 16916 1 339 . 1 1 76 76 SER C C 13 175.183 0.019 . 1 . . . . . 76 Ser C . 16916 1 340 . 1 1 76 76 SER CA C 13 63.391 0.064 . 1 . . . . . 76 Ser CA . 16916 1 341 . 1 1 76 76 SER CB C 13 62.190 0.005 . 1 . . . . . 76 Ser CB . 16916 1 342 . 1 1 76 76 SER N N 15 117.623 0.051 . 1 . . . . . 76 Ser N . 16916 1 343 . 1 1 77 77 LYS H H 1 7.527 0.009 . 1 . . . . . 77 Lys H . 16916 1 344 . 1 1 77 77 LYS C C 13 179.212 0.010 . 1 . . . . . 77 Lys C . 16916 1 345 . 1 1 77 77 LYS CA C 13 58.796 0.038 . 1 . . . . . 77 Lys CA . 16916 1 346 . 1 1 77 77 LYS CB C 13 31.600 0.094 . 1 . . . . . 77 Lys CB . 16916 1 347 . 1 1 77 77 LYS N N 15 119.400 0.062 . 1 . . . . . 77 Lys N . 16916 1 348 . 1 1 78 78 ILE H H 1 6.959 0.010 . 1 . . . . . 78 Ile H . 16916 1 349 . 1 1 78 78 ILE C C 13 177.772 0.035 . 1 . . . . . 78 Ile C . 16916 1 350 . 1 1 78 78 ILE CA C 13 64.493 0.037 . 1 . . . . . 78 Ile CA . 16916 1 351 . 1 1 78 78 ILE CB C 13 36.827 0.033 . 1 . . . . . 78 Ile CB . 16916 1 352 . 1 1 78 78 ILE N N 15 119.304 0.058 . 1 . . . . . 78 Ile N . 16916 1 353 . 1 1 79 79 ILE H H 1 7.896 0.016 . 1 . . . . . 79 Ile H . 16916 1 354 . 1 1 79 79 ILE C C 13 179.148 0.026 . 1 . . . . . 79 Ile C . 16916 1 355 . 1 1 79 79 ILE CA C 13 64.907 0.037 . 1 . . . . . 79 Ile CA . 16916 1 356 . 1 1 79 79 ILE CB C 13 36.899 0.056 . 1 . . . . . 79 Ile CB . 16916 1 357 . 1 1 79 79 ILE N N 15 118.835 0.044 . 1 . . . . . 79 Ile N . 16916 1 358 . 1 1 80 80 ASP H H 1 8.699 0.004 . 1 . . . . . 80 Asp H . 16916 1 359 . 1 1 80 80 ASP C C 13 177.750 0.027 . 1 . . . . . 80 Asp C . 16916 1 360 . 1 1 80 80 ASP CA C 13 56.691 0.016 . 1 . . . . . 80 Asp CA . 16916 1 361 . 1 1 80 80 ASP CB C 13 40.203 0.039 . 1 . . . . . 80 Asp CB . 16916 1 362 . 1 1 80 80 ASP N N 15 118.346 0.057 . 1 . . . . . 80 Asp N . 16916 1 363 . 1 1 81 81 ARG H H 1 7.320 0.004 . 1 . . . . . 81 Arg H . 16916 1 364 . 1 1 81 81 ARG C C 13 176.819 0.027 . 1 . . . . . 81 Arg C . 16916 1 365 . 1 1 81 81 ARG CA C 13 58.416 0.038 . 1 . . . . . 81 Arg CA . 16916 1 366 . 1 1 81 81 ARG CB C 13 28.773 0.025 . 1 . . . . . 81 Arg CB . 16916 1 367 . 1 1 81 81 ARG N N 15 119.804 0.064 . 1 . . . . . 81 Arg N . 16916 1 368 . 1 1 82 82 TYR H H 1 7.298 0.007 . 1 . . . . . 82 Tyr H . 16916 1 369 . 1 1 82 82 TYR C C 13 174.554 0.020 . 1 . . . . . 82 Tyr C . 16916 1 370 . 1 1 82 82 TYR CA C 13 56.647 0.030 . 1 . . . . . 82 Tyr CA . 16916 1 371 . 1 1 82 82 TYR CB C 13 40.620 0.059 . 1 . . . . . 82 Tyr CB . 16916 1 372 . 1 1 82 82 TYR N N 15 116.424 0.081 . 1 . . . . . 82 Tyr N . 16916 1 373 . 1 1 83 83 ARG H H 1 7.502 0.004 . 1 . . . . . 83 Arg H . 16916 1 374 . 1 1 83 83 ARG C C 13 173.801 0.002 . 1 . . . . . 83 Arg C . 16916 1 375 . 1 1 83 83 ARG CA C 13 53.625 0.023 . 1 . . . . . 83 Arg CA . 16916 1 376 . 1 1 83 83 ARG CB C 13 30.804 0.076 . 1 . . . . . 83 Arg CB . 16916 1 377 . 1 1 83 83 ARG N N 15 121.808 0.056 . 1 . . . . . 83 Arg N . 16916 1 378 . 1 1 84 84 PRO C C 13 176.267 0.022 . 1 . . . . . 84 Pro C . 16916 1 379 . 1 1 84 84 PRO CA C 13 62.373 0.057 . 1 . . . . . 84 Pro CA . 16916 1 380 . 1 1 84 84 PRO CB C 13 31.650 0.020 . 1 . . . . . 84 Pro CB . 16916 1 381 . 1 1 85 85 ALA H H 1 8.300 0.006 . 1 . . . . . 85 Ala H . 16916 1 382 . 1 1 85 85 ALA C C 13 179.491 0.031 . 1 . . . . . 85 Ala C . 16916 1 383 . 1 1 85 85 ALA CA C 13 53.185 0.027 . 1 . . . . . 85 Ala CA . 16916 1 384 . 1 1 85 85 ALA CB C 13 17.435 0.020 . 1 . . . . . 85 Ala CB . 16916 1 385 . 1 1 85 85 ALA N N 15 125.100 0.036 . 1 . . . . . 85 Ala N . 16916 1 386 . 1 1 86 86 GLY H H 1 8.603 0.005 . 1 . . . . . 86 Gly H . 16916 1 387 . 1 1 86 86 GLY C C 13 174.638 0.010 . 1 . . . . . 86 Gly C . 16916 1 388 . 1 1 86 86 GLY CA C 13 45.074 0.044 . 1 . . . . . 86 Gly CA . 16916 1 389 . 1 1 86 86 GLY N N 15 111.370 0.047 . 1 . . . . . 86 Gly N . 16916 1 390 . 1 1 87 87 GLU H H 1 7.571 0.004 . 1 . . . . . 87 Glu H . 16916 1 391 . 1 1 87 87 GLU C C 13 176.746 0.023 . 1 . . . . . 87 Glu C . 16916 1 392 . 1 1 87 87 GLU CA C 13 56.820 0.019 . 1 . . . . . 87 Glu CA . 16916 1 393 . 1 1 87 87 GLU CB C 13 30.386 0.016 . 1 . . . . . 87 Glu CB . 16916 1 394 . 1 1 87 87 GLU N N 15 120.930 0.051 . 1 . . . . . 87 Glu N . 16916 1 395 . 1 1 88 88 GLY H H 1 8.156 0.005 . 1 . . . . . 88 Gly H . 16916 1 396 . 1 1 88 88 GLY C C 13 173.479 0.061 . 1 . . . . . 88 Gly C . 16916 1 397 . 1 1 88 88 GLY CA C 13 44.029 0.033 . 1 . . . . . 88 Gly CA . 16916 1 398 . 1 1 88 88 GLY N N 15 107.664 0.044 . 1 . . . . . 88 Gly N . 16916 1 399 . 1 1 89 89 PHE H H 1 8.308 0.005 . 1 . . . . . 89 Phe H . 16916 1 400 . 1 1 89 89 PHE C C 13 175.564 0.020 . 1 . . . . . 89 Phe C . 16916 1 401 . 1 1 89 89 PHE CA C 13 58.307 0.019 . 1 . . . . . 89 Phe CA . 16916 1 402 . 1 1 89 89 PHE CB C 13 39.777 0.032 . 1 . . . . . 89 Phe CB . 16916 1 403 . 1 1 89 89 PHE N N 15 119.343 0.070 . 1 . . . . . 89 Phe N . 16916 1 404 . 1 1 90 90 VAL H H 1 10.111 0.007 . 1 . . . . . 90 Val H . 16916 1 405 . 1 1 90 90 VAL C C 13 173.827 0.023 . 1 . . . . . 90 Val C . 16916 1 406 . 1 1 90 90 VAL CA C 13 59.535 0.033 . 1 . . . . . 90 Val CA . 16916 1 407 . 1 1 90 90 VAL CB C 13 35.096 0.047 . 1 . . . . . 90 Val CB . 16916 1 408 . 1 1 90 90 VAL N N 15 117.228 0.059 . 1 . . . . . 90 Val N . 16916 1 409 . 1 1 91 91 ARG H H 1 9.201 0.008 . 1 . . . . . 91 Arg H . 16916 1 410 . 1 1 91 91 ARG C C 13 174.861 0.019 . 1 . . . . . 91 Arg C . 16916 1 411 . 1 1 91 91 ARG CA C 13 54.408 0.034 . 1 . . . . . 91 Arg CA . 16916 1 412 . 1 1 91 91 ARG CB C 13 30.625 0.073 . 1 . . . . . 91 Arg CB . 16916 1 413 . 1 1 91 91 ARG N N 15 123.343 0.053 . 1 . . . . . 91 Arg N . 16916 1 414 . 1 1 92 92 ILE H H 1 9.587 0.008 . 1 . . . . . 92 Ile H . 16916 1 415 . 1 1 92 92 ILE C C 13 174.806 0.032 . 1 . . . . . 92 Ile C . 16916 1 416 . 1 1 92 92 ILE CA C 13 59.929 0.045 . 1 . . . . . 92 Ile CA . 16916 1 417 . 1 1 92 92 ILE CB C 13 39.369 0.088 . 1 . . . . . 92 Ile CB . 16916 1 418 . 1 1 92 92 ILE N N 15 129.920 0.087 . 1 . . . . . 92 Ile N . 16916 1 419 . 1 1 93 93 ASP H H 1 9.136 0.012 . 1 . . . . . 93 Asp H . 16916 1 420 . 1 1 93 93 ASP C C 13 175.396 0.100 . 1 . . . . . 93 Asp C . 16916 1 421 . 1 1 93 93 ASP CA C 13 53.292 0.000 . 1 . . . . . 93 Asp CA . 16916 1 422 . 1 1 93 93 ASP CB C 13 43.858 0.027 . 1 . . . . . 93 Asp CB . 16916 1 423 . 1 1 93 93 ASP N N 15 126.805 0.071 . 1 . . . . . 93 Asp N . 16916 1 424 . 1 1 94 94 THR H H 1 8.675 0.015 . 1 . . . . . 94 Thr H . 16916 1 425 . 1 1 94 94 THR C C 13 173.240 0.079 . 1 . . . . . 94 Thr C . 16916 1 426 . 1 1 94 94 THR CA C 13 61.308 0.135 . 1 . . . . . 94 Thr CA . 16916 1 427 . 1 1 94 94 THR N N 15 121.277 0.129 . 1 . . . . . 94 Thr N . 16916 1 428 . 1 1 95 95 GLN H H 1 9.327 0.011 . 1 . . . . . 95 Gln H . 16916 1 429 . 1 1 95 95 GLN C C 13 175.095 0.009 . 1 . . . . . 95 Gln C . 16916 1 430 . 1 1 95 95 GLN CA C 13 53.893 0.011 . 1 . . . . . 95 Gln CA . 16916 1 431 . 1 1 95 95 GLN CB C 13 30.699 0.015 . 1 . . . . . 95 Gln CB . 16916 1 432 . 1 1 95 95 GLN N N 15 127.003 0.132 . 1 . . . . . 95 Gln N . 16916 1 433 . 1 1 96 96 ASN H H 1 9.381 0.007 . 1 . . . . . 96 Asn H . 16916 1 434 . 1 1 96 96 ASN C C 13 175.254 0.046 . 1 . . . . . 96 Asn C . 16916 1 435 . 1 1 96 96 ASN CA C 13 51.781 0.044 . 1 . . . . . 96 Asn CA . 16916 1 436 . 1 1 96 96 ASN CB C 13 40.165 0.000 . 1 . . . . . 96 Asn CB . 16916 1 437 . 1 1 96 96 ASN N N 15 124.972 0.082 . 1 . . . . . 96 Asn N . 16916 1 438 . 1 1 97 97 ASN H H 1 8.150 0.013 . 1 . . . . . 97 Asn H . 16916 1 439 . 1 1 97 97 ASN C C 13 175.405 0.054 . 1 . . . . . 97 Asn C . 16916 1 440 . 1 1 97 97 ASN CA C 13 53.494 0.040 . 1 . . . . . 97 Asn CA . 16916 1 441 . 1 1 97 97 ASN N N 15 120.639 0.021 . 1 . . . . . 97 Asn N . 16916 1 442 . 1 1 98 98 MET H H 1 7.957 0.004 . 1 . . . . . 98 Met H . 16916 1 443 . 1 1 98 98 MET C C 13 175.613 0.015 . 1 . . . . . 98 Met C . 16916 1 444 . 1 1 98 98 MET CA C 13 58.920 0.016 . 1 . . . . . 98 Met CA . 16916 1 445 . 1 1 98 98 MET CB C 13 32.314 0.073 . 1 . . . . . 98 Met CB . 16916 1 446 . 1 1 98 98 MET N N 15 121.361 0.045 . 1 . . . . . 98 Met N . 16916 1 447 . 1 1 112 112 SER C C 13 177.343 0.009 . 1 . . . . . 112 Ser C . 16916 1 448 . 1 1 112 112 SER CA C 13 61.217 0.000 . 1 . . . . . 112 Ser CA . 16916 1 449 . 1 1 113 113 ALA H H 1 7.929 0.005 . 1 . . . . . 113 Ala H . 16916 1 450 . 1 1 113 113 ALA C C 13 178.930 0.007 . 1 . . . . . 113 Ala C . 16916 1 451 . 1 1 113 113 ALA CA C 13 55.535 0.027 . 1 . . . . . 113 Ala CA . 16916 1 452 . 1 1 113 113 ALA CB C 13 17.055 0.075 . 1 . . . . . 113 Ala CB . 16916 1 453 . 1 1 113 113 ALA N N 15 123.744 0.069 . 1 . . . . . 113 Ala N . 16916 1 454 . 1 1 114 114 LEU H H 1 7.611 0.005 . 1 . . . . . 114 Leu H . 16916 1 455 . 1 1 114 114 LEU C C 13 179.247 0.050 . 1 . . . . . 114 Leu C . 16916 1 456 . 1 1 114 114 LEU CA C 13 57.922 0.030 . 1 . . . . . 114 Leu CA . 16916 1 457 . 1 1 114 114 LEU CB C 13 40.260 0.009 . 1 . . . . . 114 Leu CB . 16916 1 458 . 1 1 114 114 LEU N N 15 118.370 0.042 . 1 . . . . . 114 Leu N . 16916 1 459 . 1 1 115 115 VAL H H 1 7.695 0.008 . 1 . . . . . 115 Val H . 16916 1 460 . 1 1 115 115 VAL C C 13 177.873 0.021 . 1 . . . . . 115 Val C . 16916 1 461 . 1 1 115 115 VAL CA C 13 67.509 0.020 . 1 . . . . . 115 Val CA . 16916 1 462 . 1 1 115 115 VAL CB C 13 31.450 0.082 . 1 . . . . . 115 Val CB . 16916 1 463 . 1 1 115 115 VAL N N 15 120.426 0.052 . 1 . . . . . 115 Val N . 16916 1 464 . 1 1 116 116 LYS H H 1 8.295 0.010 . 1 . . . . . 116 Lys H . 16916 1 465 . 1 1 116 116 LYS C C 13 179.233 0.023 . 1 . . . . . 116 Lys C . 16916 1 466 . 1 1 116 116 LYS CA C 13 59.890 0.069 . 1 . . . . . 116 Lys CA . 16916 1 467 . 1 1 116 116 LYS CB C 13 33.010 0.051 . 1 . . . . . 116 Lys CB . 16916 1 468 . 1 1 116 116 LYS N N 15 120.032 0.059 . 1 . . . . . 116 Lys N . 16916 1 469 . 1 1 117 117 ALA H H 1 9.122 0.006 . 1 . . . . . 117 Ala H . 16916 1 470 . 1 1 117 117 ALA C C 13 179.377 0.022 . 1 . . . . . 117 Ala C . 16916 1 471 . 1 1 117 117 ALA CA C 13 54.794 0.044 . 1 . . . . . 117 Ala CA . 16916 1 472 . 1 1 117 117 ALA CB C 13 16.795 0.085 . 1 . . . . . 117 Ala CB . 16916 1 473 . 1 1 117 117 ALA N N 15 123.620 0.057 . 1 . . . . . 117 Ala N . 16916 1 474 . 1 1 118 118 CYS H H 1 8.532 0.006 . 1 . . . . . 118 Cys H . 16916 1 475 . 1 1 118 118 CYS C C 13 176.859 0.020 . 1 . . . . . 118 Cys C . 16916 1 476 . 1 1 118 118 CYS CA C 13 64.761 0.031 . 1 . . . . . 118 Cys CA . 16916 1 477 . 1 1 118 118 CYS CB C 13 27.041 0.006 . 1 . . . . . 118 Cys CB . 16916 1 478 . 1 1 118 118 CYS N N 15 117.956 0.049 . 1 . . . . . 118 Cys N . 16916 1 479 . 1 1 119 119 ASN H H 1 7.687 0.006 . 1 . . . . . 119 Asn H . 16916 1 480 . 1 1 119 119 ASN C C 13 177.499 0.023 . 1 . . . . . 119 Asn C . 16916 1 481 . 1 1 119 119 ASN CA C 13 56.693 0.025 . 1 . . . . . 119 Asn CA . 16916 1 482 . 1 1 119 119 ASN CB C 13 39.903 0.030 . 1 . . . . . 119 Asn CB . 16916 1 483 . 1 1 119 119 ASN N N 15 117.012 0.048 . 1 . . . . . 119 Asn N . 16916 1 484 . 1 1 120 120 ALA H H 1 7.440 0.005 . 1 . . . . . 120 Ala H . 16916 1 485 . 1 1 120 120 ALA C C 13 179.233 0.014 . 1 . . . . . 120 Ala C . 16916 1 486 . 1 1 120 120 ALA CA C 13 54.302 0.021 . 1 . . . . . 120 Ala CA . 16916 1 487 . 1 1 120 120 ALA CB C 13 18.234 0.087 . 1 . . . . . 120 Ala CB . 16916 1 488 . 1 1 120 120 ALA N N 15 120.475 0.062 . 1 . . . . . 120 Ala N . 16916 1 489 . 1 1 121 121 TYR H H 1 9.261 0.006 . 1 . . . . . 121 Tyr H . 16916 1 490 . 1 1 121 121 TYR C C 13 176.826 0.034 . 1 . . . . . 121 Tyr C . 16916 1 491 . 1 1 121 121 TYR CA C 13 61.119 0.079 . 1 . . . . . 121 Tyr CA . 16916 1 492 . 1 1 121 121 TYR CB C 13 40.394 0.041 . 1 . . . . . 121 Tyr CB . 16916 1 493 . 1 1 121 121 TYR N N 15 120.673 0.029 . 1 . . . . . 121 Tyr N . 16916 1 494 . 1 1 122 122 PHE H H 1 8.082 0.005 . 1 . . . . . 122 Phe H . 16916 1 495 . 1 1 122 122 PHE C C 13 173.760 0.021 . 1 . . . . . 122 Phe C . 16916 1 496 . 1 1 122 122 PHE CA C 13 57.400 0.047 . 1 . . . . . 122 Phe CA . 16916 1 497 . 1 1 122 122 PHE CB C 13 37.327 0.064 . 1 . . . . . 122 Phe CB . 16916 1 498 . 1 1 122 122 PHE N N 15 112.355 0.040 . 1 . . . . . 122 Phe N . 16916 1 499 . 1 1 123 123 LYS H H 1 7.195 0.004 . 1 . . . . . 123 Lys H . 16916 1 500 . 1 1 123 123 LYS C C 13 176.882 0.027 . 1 . . . . . 123 Lys C . 16916 1 501 . 1 1 123 123 LYS CA C 13 56.117 0.034 . 1 . . . . . 123 Lys CA . 16916 1 502 . 1 1 123 123 LYS CB C 13 27.785 0.041 . 1 . . . . . 123 Lys CB . 16916 1 503 . 1 1 123 123 LYS N N 15 116.084 0.057 . 1 . . . . . 123 Lys N . 16916 1 504 . 1 1 124 124 LEU H H 1 8.043 0.007 . 1 . . . . . 124 Leu H . 16916 1 505 . 1 1 124 124 LEU C C 13 179.577 0.016 . 1 . . . . . 124 Leu C . 16916 1 506 . 1 1 124 124 LEU CA C 13 56.064 0.037 . 1 . . . . . 124 Leu CA . 16916 1 507 . 1 1 124 124 LEU CB C 13 40.046 0.020 . 1 . . . . . 124 Leu CB . 16916 1 508 . 1 1 124 124 LEU N N 15 117.164 0.052 . 1 . . . . . 124 Leu N . 16916 1 509 . 1 1 125 125 GLY H H 1 8.542 0.004 . 1 . . . . . 125 Gly H . 16916 1 510 . 1 1 125 125 GLY C C 13 175.173 0.021 . 1 . . . . . 125 Gly C . 16916 1 511 . 1 1 125 125 GLY CA C 13 45.877 0.035 . 1 . . . . . 125 Gly CA . 16916 1 512 . 1 1 125 125 GLY N N 15 107.056 0.078 . 1 . . . . . 125 Gly N . 16916 1 513 . 1 1 126 126 LEU H H 1 8.734 0.003 . 1 . . . . . 126 Leu H . 16916 1 514 . 1 1 126 126 LEU C C 13 177.581 0.018 . 1 . . . . . 126 Leu C . 16916 1 515 . 1 1 126 126 LEU CA C 13 54.609 0.026 . 1 . . . . . 126 Leu CA . 16916 1 516 . 1 1 126 126 LEU CB C 13 40.472 0.001 . 1 . . . . . 126 Leu CB . 16916 1 517 . 1 1 126 126 LEU N N 15 121.679 0.120 . 1 . . . . . 126 Leu N . 16916 1 518 . 1 1 127 127 ASP H H 1 8.554 0.004 . 1 . . . . . 127 Asp H . 16916 1 519 . 1 1 127 127 ASP C C 13 175.820 0.010 . 1 . . . . . 127 Asp C . 16916 1 520 . 1 1 127 127 ASP CA C 13 51.753 0.030 . 1 . . . . . 127 Asp CA . 16916 1 521 . 1 1 127 127 ASP CB C 13 40.918 0.027 . 1 . . . . . 127 Asp CB . 16916 1 522 . 1 1 127 127 ASP N N 15 122.072 0.064 . 1 . . . . . 127 Asp N . 16916 1 523 . 1 1 128 128 ARG H H 1 8.363 0.004 . 1 . . . . . 128 Arg H . 16916 1 524 . 1 1 128 128 ARG C C 13 177.108 0.030 . 1 . . . . . 128 Arg C . 16916 1 525 . 1 1 128 128 ARG CA C 13 60.292 0.031 . 1 . . . . . 128 Arg CA . 16916 1 526 . 1 1 128 128 ARG CB C 13 29.372 0.103 . 1 . . . . . 128 Arg CB . 16916 1 527 . 1 1 128 128 ARG N N 15 118.433 0.077 . 1 . . . . . 128 Arg N . 16916 1 528 . 1 1 129 129 SER H H 1 7.995 0.004 . 1 . . . . . 129 Ser H . 16916 1 529 . 1 1 129 129 SER C C 13 177.603 0.038 . 1 . . . . . 129 Ser C . 16916 1 530 . 1 1 129 129 SER CA C 13 60.779 0.046 . 1 . . . . . 129 Ser CA . 16916 1 531 . 1 1 129 129 SER CB C 13 62.543 0.036 . 1 . . . . . 129 Ser CB . 16916 1 532 . 1 1 129 129 SER N N 15 113.592 0.047 . 1 . . . . . 129 Ser N . 16916 1 533 . 1 1 130 130 GLN H H 1 8.264 0.007 . 1 . . . . . 130 Gln H . 16916 1 534 . 1 1 130 130 GLN C C 13 179.798 0.044 . 1 . . . . . 130 Gln C . 16916 1 535 . 1 1 130 130 GLN CA C 13 57.980 0.034 . 1 . . . . . 130 Gln CA . 16916 1 536 . 1 1 130 130 GLN CB C 13 29.364 0.061 . 1 . . . . . 130 Gln CB . 16916 1 537 . 1 1 130 130 GLN N N 15 122.016 0.056 . 1 . . . . . 130 Gln N . 16916 1 538 . 1 1 131 131 LEU H H 1 8.697 0.008 . 1 . . . . . 131 Leu H . 16916 1 539 . 1 1 131 131 LEU C C 13 177.869 0.050 . 1 . . . . . 131 Leu C . 16916 1 540 . 1 1 131 131 LEU CA C 13 57.197 0.032 . 1 . . . . . 131 Leu CA . 16916 1 541 . 1 1 131 131 LEU CB C 13 40.367 0.050 . 1 . . . . . 131 Leu CB . 16916 1 542 . 1 1 131 131 LEU N N 15 122.331 0.053 . 1 . . . . . 131 Leu N . 16916 1 543 . 1 1 132 132 ALA H H 1 7.569 0.004 . 1 . . . . . 132 Ala H . 16916 1 544 . 1 1 132 132 ALA C C 13 179.023 0.047 . 1 . . . . . 132 Ala C . 16916 1 545 . 1 1 132 132 ALA CA C 13 55.285 0.014 . 1 . . . . . 132 Ala CA . 16916 1 546 . 1 1 132 132 ALA CB C 13 17.377 0.045 . 1 . . . . . 132 Ala CB . 16916 1 547 . 1 1 132 132 ALA N N 15 121.251 0.053 . 1 . . . . . 132 Ala N . 16916 1 548 . 1 1 133 133 GLN H H 1 7.213 0.005 . 1 . . . . . 133 Gln H . 16916 1 549 . 1 1 133 133 GLN C C 13 178.714 0.035 . 1 . . . . . 133 Gln C . 16916 1 550 . 1 1 133 133 GLN CA C 13 57.891 0.042 . 1 . . . . . 133 Gln CA . 16916 1 551 . 1 1 133 133 GLN CB C 13 27.360 0.041 . 1 . . . . . 133 Gln CB . 16916 1 552 . 1 1 133 133 GLN N N 15 112.857 0.061 . 1 . . . . . 133 Gln N . 16916 1 553 . 1 1 134 134 GLU H H 1 7.813 0.005 . 1 . . . . . 134 Glu H . 16916 1 554 . 1 1 134 134 GLU C C 13 180.141 0.079 . 1 . . . . . 134 Glu C . 16916 1 555 . 1 1 134 134 GLU CA C 13 57.909 0.014 . 1 . . . . . 134 Glu CA . 16916 1 556 . 1 1 134 134 GLU CB C 13 29.293 0.059 . 1 . . . . . 134 Glu CB . 16916 1 557 . 1 1 134 134 GLU N N 15 117.492 0.056 . 1 . . . . . 134 Glu N . 16916 1 558 . 1 1 135 135 ALA H H 1 8.710 0.004 . 1 . . . . . 135 Ala H . 16916 1 559 . 1 1 135 135 ALA C C 13 178.569 0.037 . 1 . . . . . 135 Ala C . 16916 1 560 . 1 1 135 135 ALA CA C 13 54.662 0.026 . 1 . . . . . 135 Ala CA . 16916 1 561 . 1 1 135 135 ALA CB C 13 17.196 0.019 . 1 . . . . . 135 Ala CB . 16916 1 562 . 1 1 135 135 ALA N N 15 122.327 0.074 . 1 . . . . . 135 Ala N . 16916 1 563 . 1 1 136 136 LYS H H 1 7.173 0.006 . 1 . . . . . 136 Lys H . 16916 1 564 . 1 1 136 136 LYS C C 13 175.645 0.034 . 1 . . . . . 136 Lys C . 16916 1 565 . 1 1 136 136 LYS CA C 13 58.798 0.031 . 1 . . . . . 136 Lys CA . 16916 1 566 . 1 1 136 136 LYS CB C 13 30.774 0.066 . 1 . . . . . 136 Lys CB . 16916 1 567 . 1 1 136 136 LYS N N 15 116.699 0.046 . 1 . . . . . 136 Lys N . 16916 1 568 . 1 1 137 137 PHE H H 1 6.927 0.006 . 1 . . . . . 137 Phe H . 16916 1 569 . 1 1 137 137 PHE C C 13 176.986 0.020 . 1 . . . . . 137 Phe C . 16916 1 570 . 1 1 137 137 PHE CA C 13 59.935 0.051 . 1 . . . . . 137 Phe CA . 16916 1 571 . 1 1 137 137 PHE CB C 13 37.687 0.063 . 1 . . . . . 137 Phe CB . 16916 1 572 . 1 1 137 137 PHE N N 15 112.226 0.050 . 1 . . . . . 137 Phe N . 16916 1 573 . 1 1 138 138 ALA H H 1 7.767 0.004 . 1 . . . . . 138 Ala H . 16916 1 574 . 1 1 138 138 ALA C C 13 177.551 0.036 . 1 . . . . . 138 Ala C . 16916 1 575 . 1 1 138 138 ALA CA C 13 53.892 0.025 . 1 . . . . . 138 Ala CA . 16916 1 576 . 1 1 138 138 ALA CB C 13 18.145 0.078 . 1 . . . . . 138 Ala CB . 16916 1 577 . 1 1 138 138 ALA N N 15 124.357 0.111 . 1 . . . . . 138 Ala N . 16916 1 578 . 1 1 139 139 SER H H 1 7.960 0.008 . 1 . . . . . 139 Ser H . 16916 1 579 . 1 1 139 139 SER C C 13 176.318 0.043 . 1 . . . . . 139 Ser C . 16916 1 580 . 1 1 139 139 SER CA C 13 57.486 0.019 . 1 . . . . . 139 Ser CA . 16916 1 581 . 1 1 139 139 SER CB C 13 65.285 0.065 . 1 . . . . . 139 Ser CB . 16916 1 582 . 1 1 139 139 SER N N 15 113.717 0.087 . 1 . . . . . 139 Ser N . 16916 1 583 . 1 1 140 140 GLY H H 1 11.461 0.006 . 1 . . . . . 140 Gly H . 16916 1 584 . 1 1 140 140 GLY C C 13 176.249 0.023 . 1 . . . . . 140 Gly C . 16916 1 585 . 1 1 140 140 GLY CA C 13 49.040 0.084 . 1 . . . . . 140 Gly CA . 16916 1 586 . 1 1 140 140 GLY N N 15 125.209 0.059 . 1 . . . . . 140 Gly N . 16916 1 587 . 1 1 141 141 SER H H 1 9.381 0.010 . 1 . . . . . 141 Ser H . 16916 1 588 . 1 1 141 141 SER C C 13 177.715 0.000 . 1 . . . . . 141 Ser C . 16916 1 589 . 1 1 141 141 SER CA C 13 62.161 0.043 . 1 . . . . . 141 Ser CA . 16916 1 590 . 1 1 141 141 SER CB C 13 63.115 0.037 . 1 . . . . . 141 Ser CB . 16916 1 591 . 1 1 141 141 SER N N 15 116.646 0.044 . 1 . . . . . 141 Ser N . 16916 1 592 . 1 1 142 142 SER H H 1 7.391 0.007 . 1 . . . . . 142 Ser H . 16916 1 593 . 1 1 142 142 SER C C 13 175.808 0.032 . 1 . . . . . 142 Ser C . 16916 1 594 . 1 1 142 142 SER CA C 13 61.402 0.047 . 1 . . . . . 142 Ser CA . 16916 1 595 . 1 1 142 142 SER CB C 13 63.623 0.076 . 1 . . . . . 142 Ser CB . 16916 1 596 . 1 1 142 142 SER N N 15 121.139 0.071 . 1 . . . . . 142 Ser N . 16916 1 597 . 1 1 143 143 SER H H 1 7.046 0.006 . 1 . . . . . 143 Ser H . 16916 1 598 . 1 1 143 143 SER C C 13 175.348 0.019 . 1 . . . . . 143 Ser C . 16916 1 599 . 1 1 143 143 SER CA C 13 61.344 0.045 . 1 . . . . . 143 Ser CA . 16916 1 600 . 1 1 143 143 SER CB C 13 62.895 0.115 . 1 . . . . . 143 Ser CB . 16916 1 601 . 1 1 143 143 SER N N 15 118.611 0.053 . 1 . . . . . 143 Ser N . 16916 1 602 . 1 1 144 144 ARG H H 1 6.493 0.008 . 1 . . . . . 144 Arg H . 16916 1 603 . 1 1 144 144 ARG C C 13 179.155 0.040 . 1 . . . . . 144 Arg C . 16916 1 604 . 1 1 144 144 ARG CA C 13 57.020 0.016 . 1 . . . . . 144 Arg CA . 16916 1 605 . 1 1 144 144 ARG CB C 13 28.583 0.000 . 1 . . . . . 144 Arg CB . 16916 1 606 . 1 1 144 144 ARG N N 15 115.937 0.051 . 1 . . . . . 144 Arg N . 16916 1 607 . 1 1 145 145 SER H H 1 7.505 0.008 . 1 . . . . . 145 Ser H . 16916 1 608 . 1 1 145 145 SER C C 13 172.337 0.006 . 1 . . . . . 145 Ser C . 16916 1 609 . 1 1 145 145 SER CA C 13 62.624 0.055 . 1 . . . . . 145 Ser CA . 16916 1 610 . 1 1 145 145 SER CB C 13 63.922 0.053 . 1 . . . . . 145 Ser CB . 16916 1 611 . 1 1 145 145 SER N N 15 115.138 0.090 . 1 . . . . . 145 Ser N . 16916 1 612 . 1 1 146 146 PHE H H 1 6.727 0.005 . 1 . . . . . 146 Phe H . 16916 1 613 . 1 1 146 146 PHE C C 13 173.458 0.032 . 1 . . . . . 146 Phe C . 16916 1 614 . 1 1 146 146 PHE CA C 13 60.140 0.041 . 1 . . . . . 146 Phe CA . 16916 1 615 . 1 1 146 146 PHE CB C 13 38.861 0.087 . 1 . . . . . 146 Phe CB . 16916 1 616 . 1 1 146 146 PHE N N 15 114.630 0.055 . 1 . . . . . 146 Phe N . 16916 1 617 . 1 1 147 147 TYR H H 1 7.305 0.005 . 1 . . . . . 147 Tyr H . 16916 1 618 . 1 1 147 147 TYR C C 13 173.323 0.008 . 1 . . . . . 147 Tyr C . 16916 1 619 . 1 1 147 147 TYR CA C 13 56.967 0.018 . 1 . . . . . 147 Tyr CA . 16916 1 620 . 1 1 147 147 TYR CB C 13 41.438 0.038 . 1 . . . . . 147 Tyr CB . 16916 1 621 . 1 1 147 147 TYR N N 15 117.657 0.058 . 1 . . . . . 147 Tyr N . 16916 1 622 . 1 1 148 148 GLY H H 1 8.463 0.004 . 1 . . . . . 148 Gly H . 16916 1 623 . 1 1 148 148 GLY C C 13 173.387 0.013 . 1 . . . . . 148 Gly C . 16916 1 624 . 1 1 148 148 GLY CA C 13 45.218 0.028 . 1 . . . . . 148 Gly CA . 16916 1 625 . 1 1 148 148 GLY N N 15 107.720 0.039 . 1 . . . . . 148 Gly N . 16916 1 626 . 1 1 149 149 PRO C C 13 175.015 0.001 . 1 . . . . . 149 Pro C . 16916 1 627 . 1 1 149 149 PRO CA C 13 64.649 0.034 . 1 . . . . . 149 Pro CA . 16916 1 628 . 1 1 149 149 PRO CB C 13 34.190 0.053 . 1 . . . . . 149 Pro CB . 16916 1 629 . 1 1 150 150 LEU H H 1 8.273 0.006 . 1 . . . . . 150 Leu H . 16916 1 630 . 1 1 150 150 LEU C C 13 176.536 0.010 . 1 . . . . . 150 Leu C . 16916 1 631 . 1 1 150 150 LEU CA C 13 54.783 0.016 . 1 . . . . . 150 Leu CA . 16916 1 632 . 1 1 150 150 LEU CB C 13 45.705 0.036 . 1 . . . . . 150 Leu CB . 16916 1 633 . 1 1 150 150 LEU N N 15 120.176 0.065 . 1 . . . . . 150 Leu N . 16916 1 634 . 1 1 151 151 GLY H H 1 8.709 0.006 . 1 . . . . . 151 Gly H . 16916 1 635 . 1 1 151 151 GLY C C 13 170.482 0.025 . 1 . . . . . 151 Gly C . 16916 1 636 . 1 1 151 151 GLY CA C 13 42.814 0.043 . 1 . . . . . 151 Gly CA . 16916 1 637 . 1 1 151 151 GLY N N 15 112.019 0.053 . 1 . . . . . 151 Gly N . 16916 1 638 . 1 1 152 152 ALA H H 1 8.525 0.004 . 1 . . . . . 152 Ala H . 16916 1 639 . 1 1 152 152 ALA C C 13 173.824 0.025 . 1 . . . . . 152 Ala C . 16916 1 640 . 1 1 152 152 ALA CA C 13 49.922 0.025 . 1 . . . . . 152 Ala CA . 16916 1 641 . 1 1 152 152 ALA CB C 13 22.516 0.036 . 1 . . . . . 152 Ala CB . 16916 1 642 . 1 1 152 152 ALA N N 15 122.042 0.033 . 1 . . . . . 152 Ala N . 16916 1 643 . 1 1 153 153 TRP H H 1 8.709 0.004 . 1 . . . . . 153 Trp H . 16916 1 644 . 1 1 153 153 TRP C C 13 173.918 0.025 . 1 . . . . . 153 Trp C . 16916 1 645 . 1 1 153 153 TRP CA C 13 52.449 0.016 . 1 . . . . . 153 Trp CA . 16916 1 646 . 1 1 153 153 TRP CB C 13 31.358 0.030 . 1 . . . . . 153 Trp CB . 16916 1 647 . 1 1 153 153 TRP N N 15 121.191 0.039 . 1 . . . . . 153 Trp N . 16916 1 648 . 1 1 154 154 ASP H H 1 9.022 0.004 . 1 . . . . . 154 Asp H . 16916 1 649 . 1 1 154 154 ASP C C 13 176.713 0.012 . 1 . . . . . 154 Asp C . 16916 1 650 . 1 1 154 154 ASP CA C 13 53.224 0.022 . 1 . . . . . 154 Asp CA . 16916 1 651 . 1 1 154 154 ASP CB C 13 44.254 0.008 . 1 . . . . . 154 Asp CB . 16916 1 652 . 1 1 154 154 ASP N N 15 126.468 0.040 . 1 . . . . . 154 Asp N . 16916 1 653 . 1 1 155 155 LYS H H 1 9.129 0.004 . 1 . . . . . 155 Lys H . 16916 1 654 . 1 1 155 155 LYS C C 13 176.398 0.041 . 1 . . . . . 155 Lys C . 16916 1 655 . 1 1 155 155 LYS CA C 13 57.491 0.029 . 1 . . . . . 155 Lys CA . 16916 1 656 . 1 1 155 155 LYS CB C 13 30.563 0.073 . 1 . . . . . 155 Lys CB . 16916 1 657 . 1 1 155 155 LYS N N 15 126.816 0.035 . 1 . . . . . 155 Lys N . 16916 1 658 . 1 1 156 156 ASP H H 1 7.985 0.004 . 1 . . . . . 156 Asp H . 16916 1 659 . 1 1 156 156 ASP C C 13 177.195 0.026 . 1 . . . . . 156 Asp C . 16916 1 660 . 1 1 156 156 ASP CA C 13 56.456 0.021 . 1 . . . . . 156 Asp CA . 16916 1 661 . 1 1 156 156 ASP CB C 13 41.043 0.048 . 1 . . . . . 156 Asp CB . 16916 1 662 . 1 1 156 156 ASP N N 15 121.671 0.038 . 1 . . . . . 156 Asp N . 16916 1 663 . 1 1 157 157 SER H H 1 8.959 0.005 . 1 . . . . . 157 Ser H . 16916 1 664 . 1 1 157 157 SER C C 13 177.030 0.036 . 1 . . . . . 157 Ser C . 16916 1 665 . 1 1 157 157 SER CA C 13 57.894 0.031 . 1 . . . . . 157 Ser CA . 16916 1 666 . 1 1 157 157 SER CB C 13 64.160 0.010 . 1 . . . . . 157 Ser CB . 16916 1 667 . 1 1 157 157 SER N N 15 115.330 0.040 . 1 . . . . . 157 Ser N . 16916 1 668 . 1 1 158 158 GLY H H 1 8.083 0.005 . 1 . . . . . 158 Gly H . 16916 1 669 . 1 1 158 158 GLY C C 13 173.986 0.049 . 1 . . . . . 158 Gly C . 16916 1 670 . 1 1 158 158 GLY CA C 13 46.298 0.052 . 1 . . . . . 158 Gly CA . 16916 1 671 . 1 1 158 158 GLY N N 15 113.938 0.033 . 1 . . . . . 158 Gly N . 16916 1 672 . 1 1 159 159 GLU H H 1 8.124 0.004 . 1 . . . . . 159 Glu H . 16916 1 673 . 1 1 159 159 GLU C C 13 174.888 0.019 . 1 . . . . . 159 Glu C . 16916 1 674 . 1 1 159 159 GLU CA C 13 56.946 0.018 . 1 . . . . . 159 Glu CA . 16916 1 675 . 1 1 159 159 GLU CB C 13 30.700 0.043 . 1 . . . . . 159 Glu CB . 16916 1 676 . 1 1 159 159 GLU N N 15 120.508 0.053 . 1 . . . . . 159 Glu N . 16916 1 677 . 1 1 160 160 ILE H H 1 7.565 0.005 . 1 . . . . . 160 Ile H . 16916 1 678 . 1 1 160 160 ILE C C 13 175.941 0.013 . 1 . . . . . 160 Ile C . 16916 1 679 . 1 1 160 160 ILE CA C 13 59.494 0.033 . 1 . . . . . 160 Ile CA . 16916 1 680 . 1 1 160 160 ILE CB C 13 37.453 0.053 . 1 . . . . . 160 Ile CB . 16916 1 681 . 1 1 160 160 ILE N N 15 123.803 0.047 . 1 . . . . . 160 Ile N . 16916 1 682 . 1 1 161 161 TYR H H 1 8.850 0.004 . 1 . . . . . 161 Tyr H . 16916 1 683 . 1 1 161 161 TYR C C 13 170.684 0.017 . 1 . . . . . 161 Tyr C . 16916 1 684 . 1 1 161 161 TYR CA C 13 53.840 0.002 . 1 . . . . . 161 Tyr CA . 16916 1 685 . 1 1 161 161 TYR CB C 13 37.954 0.017 . 1 . . . . . 161 Tyr CB . 16916 1 686 . 1 1 161 161 TYR N N 15 124.879 0.031 . 1 . . . . . 161 Tyr N . 16916 1 687 . 1 1 162 162 PRO C C 13 176.308 0.020 . 1 . . . . . 162 Pro C . 16916 1 688 . 1 1 162 162 PRO CA C 13 61.244 0.056 . 1 . . . . . 162 Pro CA . 16916 1 689 . 1 1 162 162 PRO CB C 13 31.466 0.000 . 1 . . . . . 162 Pro CB . 16916 1 690 . 1 1 163 163 VAL H H 1 6.906 0.005 . 1 . . . . . 163 Val H . 16916 1 691 . 1 1 163 163 VAL C C 13 175.358 0.015 . 1 . . . . . 163 Val C . 16916 1 692 . 1 1 163 163 VAL CA C 13 60.547 0.033 . 1 . . . . . 163 Val CA . 16916 1 693 . 1 1 163 163 VAL CB C 13 33.089 0.118 . 1 . . . . . 163 Val CB . 16916 1 694 . 1 1 163 163 VAL N N 15 120.376 0.047 . 1 . . . . . 163 Val N . 16916 1 695 . 1 1 164 164 GLU H H 1 8.424 0.005 . 1 . . . . . 164 Glu H . 16916 1 696 . 1 1 164 164 GLU C C 13 175.181 0.024 . 1 . . . . . 164 Glu C . 16916 1 697 . 1 1 164 164 GLU CA C 13 56.239 0.012 . 1 . . . . . 164 Glu CA . 16916 1 698 . 1 1 164 164 GLU CB C 13 30.651 0.016 . 1 . . . . . 164 Glu CB . 16916 1 699 . 1 1 164 164 GLU N N 15 126.551 0.034 . 1 . . . . . 164 Glu N . 16916 1 700 . 1 1 165 165 THR H H 1 7.706 0.004 . 1 . . . . . 165 Thr H . 16916 1 701 . 1 1 165 165 THR C C 13 172.491 0.025 . 1 . . . . . 165 Thr C . 16916 1 702 . 1 1 165 165 THR CA C 13 61.222 0.051 . 1 . . . . . 165 Thr CA . 16916 1 703 . 1 1 165 165 THR CB C 13 68.608 0.026 . 1 . . . . . 165 Thr CB . 16916 1 704 . 1 1 165 165 THR N N 15 115.853 0.040 . 1 . . . . . 165 Thr N . 16916 1 705 . 1 1 166 166 ASP H H 1 9.218 0.006 . 1 . . . . . 166 Asp H . 16916 1 706 . 1 1 166 166 ASP C C 13 177.595 0.019 . 1 . . . . . 166 Asp C . 16916 1 707 . 1 1 166 166 ASP CA C 13 54.427 0.018 . 1 . . . . . 166 Asp CA . 16916 1 708 . 1 1 166 166 ASP CB C 13 41.336 0.023 . 1 . . . . . 166 Asp CB . 16916 1 709 . 1 1 166 166 ASP N N 15 125.273 0.138 . 1 . . . . . 166 Asp N . 16916 1 710 . 1 1 167 167 LEU H H 1 8.146 0.003 . 1 . . . . . 167 Leu H . 16916 1 711 . 1 1 167 167 LEU C C 13 175.825 0.043 . 1 . . . . . 167 Leu C . 16916 1 712 . 1 1 167 167 LEU CA C 13 55.167 0.019 . 1 . . . . . 167 Leu CA . 16916 1 713 . 1 1 167 167 LEU CB C 13 42.625 0.062 . 1 . . . . . 167 Leu CB . 16916 1 714 . 1 1 167 167 LEU N N 15 123.229 0.036 . 1 . . . . . 167 Leu N . 16916 1 715 . 1 1 168 168 LYS H H 1 8.558 0.005 . 1 . . . . . 168 Lys H . 16916 1 716 . 1 1 168 168 LYS C C 13 176.900 0.024 . 1 . . . . . 168 Lys C . 16916 1 717 . 1 1 168 168 LYS CA C 13 54.177 0.022 . 1 . . . . . 168 Lys CA . 16916 1 718 . 1 1 168 168 LYS CB C 13 31.044 0.022 . 1 . . . . . 168 Lys CB . 16916 1 719 . 1 1 168 168 LYS N N 15 121.623 0.057 . 1 . . . . . 168 Lys N . 16916 1 720 . 1 1 169 169 LEU H H 1 9.212 0.005 . 1 . . . . . 169 Leu H . 16916 1 721 . 1 1 169 169 LEU C C 13 174.940 0.018 . 1 . . . . . 169 Leu C . 16916 1 722 . 1 1 169 169 LEU CA C 13 54.093 0.018 . 1 . . . . . 169 Leu CA . 16916 1 723 . 1 1 169 169 LEU CB C 13 44.431 0.054 . 1 . . . . . 169 Leu CB . 16916 1 724 . 1 1 169 169 LEU N N 15 126.981 0.051 . 1 . . . . . 169 Leu N . 16916 1 725 . 1 1 170 170 ALA H H 1 8.918 0.004 . 1 . . . . . 170 Ala H . 16916 1 726 . 1 1 170 170 ALA C C 13 173.744 0.008 . 1 . . . . . 170 Ala C . 16916 1 727 . 1 1 170 170 ALA CA C 13 51.306 0.029 . 1 . . . . . 170 Ala CA . 16916 1 728 . 1 1 170 170 ALA CB C 13 23.364 0.035 . 1 . . . . . 170 Ala CB . 16916 1 729 . 1 1 170 170 ALA N N 15 121.530 0.045 . 1 . . . . . 170 Ala N . 16916 1 730 . 1 1 171 171 MET H H 1 8.536 0.007 . 1 . . . . . 171 Met H . 16916 1 731 . 1 1 171 171 MET C C 13 174.043 0.012 . 1 . . . . . 171 Met C . 16916 1 732 . 1 1 171 171 MET CA C 13 53.672 0.011 . 1 . . . . . 171 Met CA . 16916 1 733 . 1 1 171 171 MET CB C 13 33.609 0.019 . 1 . . . . . 171 Met CB . 16916 1 734 . 1 1 171 171 MET N N 15 115.840 0.087 . 1 . . . . . 171 Met N . 16916 1 735 . 1 1 172 172 ILE H H 1 9.239 0.006 . 1 . . . . . 172 Ile H . 16916 1 736 . 1 1 172 172 ILE C C 13 174.936 0.000 . 1 . . . . . 172 Ile C . 16916 1 737 . 1 1 172 172 ILE CA C 13 59.977 0.073 . 1 . . . . . 172 Ile CA . 16916 1 738 . 1 1 172 172 ILE CB C 13 40.062 0.014 . 1 . . . . . 172 Ile CB . 16916 1 739 . 1 1 172 172 ILE N N 15 123.085 0.041 . 1 . . . . . 172 Ile N . 16916 1 740 . 1 1 173 173 ASN H H 1 9.550 0.005 . 1 . . . . . 173 Asn H . 16916 1 741 . 1 1 173 173 ASN C C 13 173.598 0.041 . 1 . . . . . 173 Asn C . 16916 1 742 . 1 1 173 173 ASN CA C 13 55.165 0.039 . 1 . . . . . 173 Asn CA . 16916 1 743 . 1 1 173 173 ASN CB C 13 40.04 0.000 . 1 . . . . . 173 Asn CB . 16916 1 744 . 1 1 173 173 ASN N N 15 128.043 0.085 . 1 . . . . . 173 Asn N . 16916 1 745 . 1 1 174 174 LEU H H 1 8.389 0.015 . 1 . . . . . 174 Leu H . 16916 1 746 . 1 1 174 174 LEU C C 13 175.876 0.000 . 1 . . . . . 174 Leu C . 16916 1 747 . 1 1 174 174 LEU CA C 13 53.114 0.000 . 1 . . . . . 174 Leu CA . 16916 1 748 . 1 1 174 174 LEU CB C 13 39.135 0.013 . 1 . . . . . 174 Leu CB . 16916 1 749 . 1 1 174 174 LEU N N 15 124.303 0.103 . 1 . . . . . 174 Leu N . 16916 1 750 . 1 1 175 175 VAL H H 1 8.416 0.008 . 1 . . . . . 175 Val H . 16916 1 751 . 1 1 175 175 VAL C C 13 175.531 0.047 . 1 . . . . . 175 Val C . 16916 1 752 . 1 1 175 175 VAL CA C 13 62.479 0.070 . 1 . . . . . 175 Val CA . 16916 1 753 . 1 1 175 175 VAL CB C 13 29.455 0.056 . 1 . . . . . 175 Val CB . 16916 1 754 . 1 1 175 175 VAL N N 15 124.606 0.055 . 1 . . . . . 175 Val N . 16916 1 755 . 1 1 176 176 LEU H H 1 8.225 0.013 . 1 . . . . . 176 Leu H . 16916 1 756 . 1 1 176 176 LEU C C 13 177.088 0.034 . 1 . . . . . 176 Leu C . 16916 1 757 . 1 1 176 176 LEU CA C 13 54.229 0.027 . 1 . . . . . 176 Leu CA . 16916 1 758 . 1 1 176 176 LEU CB C 13 43.681 0.000 . 1 . . . . . 176 Leu CB . 16916 1 759 . 1 1 176 176 LEU N N 15 129.720 0.087 . 1 . . . . . 176 Leu N . 16916 1 760 . 1 1 177 177 GLU H H 1 8.233 0.009 . 1 . . . . . 177 Glu H . 16916 1 761 . 1 1 177 177 GLU C C 13 175.433 0.020 . 1 . . . . . 177 Glu C . 16916 1 762 . 1 1 177 177 GLU CA C 13 56.118 0.044 . 1 . . . . . 177 Glu CA . 16916 1 763 . 1 1 177 177 GLU CB C 13 31.057 0.035 . 1 . . . . . 177 Glu CB . 16916 1 764 . 1 1 177 177 GLU N N 15 119.902 0.058 . 1 . . . . . 177 Glu N . 16916 1 765 . 1 1 178 178 ASP H H 1 8.541 0.005 . 1 . . . . . 178 Asp H . 16916 1 766 . 1 1 178 178 ASP C C 13 175.934 0.000 . 1 . . . . . 178 Asp C . 16916 1 767 . 1 1 178 178 ASP CA C 13 53.092 0.000 . 1 . . . . . 178 Asp CA . 16916 1 768 . 1 1 178 178 ASP CB C 13 40.650 0.000 . 1 . . . . . 178 Asp CB . 16916 1 769 . 1 1 178 178 ASP N N 15 124.275 0.042 . 1 . . . . . 178 Asp N . 16916 1 770 . 1 1 186 186 ARG C C 13 179.334 0.014 . 1 . . . . . 186 Arg C . 16916 1 771 . 1 1 186 186 ARG CA C 13 60.287 0.042 . 1 . . . . . 186 Arg CA . 16916 1 772 . 1 1 186 186 ARG CB C 13 30.345 0.000 . 1 . . . . . 186 Arg CB . 16916 1 773 . 1 1 187 187 ASP H H 1 7.945 0.006 . 1 . . . . . 187 Asp H . 16916 1 774 . 1 1 187 187 ASP C C 13 179.480 0.019 . 1 . . . . . 187 Asp C . 16916 1 775 . 1 1 187 187 ASP CA C 13 56.524 0.024 . 1 . . . . . 187 Asp CA . 16916 1 776 . 1 1 187 187 ASP CB C 13 39.461 0.173 . 1 . . . . . 187 Asp CB . 16916 1 777 . 1 1 187 187 ASP N N 15 119.471 0.082 . 1 . . . . . 187 Asp N . 16916 1 778 . 1 1 188 188 GLY H H 1 9.389 0.005 . 1 . . . . . 188 Gly H . 16916 1 779 . 1 1 188 188 GLY C C 13 175.992 0.025 . 1 . . . . . 188 Gly C . 16916 1 780 . 1 1 188 188 GLY CA C 13 46.997 0.038 . 1 . . . . . 188 Gly CA . 16916 1 781 . 1 1 188 188 GLY N N 15 112.589 0.066 . 1 . . . . . 188 Gly N . 16916 1 782 . 1 1 189 189 MET H H 1 8.485 0.003 . 1 . . . . . 189 Met H . 16916 1 783 . 1 1 189 189 MET C C 13 176.609 0.011 . 1 . . . . . 189 Met C . 16916 1 784 . 1 1 189 189 MET CA C 13 59.246 0.052 . 1 . . . . . 189 Met CA . 16916 1 785 . 1 1 189 189 MET CB C 13 27.956 0.037 . 1 . . . . . 189 Met CB . 16916 1 786 . 1 1 189 189 MET N N 15 121.661 0.044 . 1 . . . . . 189 Met N . 16916 1 787 . 1 1 190 190 LYS H H 1 6.655 0.006 . 1 . . . . . 190 Lys H . 16916 1 788 . 1 1 190 190 LYS C C 13 177.671 0.019 . 1 . . . . . 190 Lys C . 16916 1 789 . 1 1 190 190 LYS CA C 13 59.078 0.029 . 1 . . . . . 190 Lys CA . 16916 1 790 . 1 1 190 190 LYS CB C 13 31.906 0.038 . 1 . . . . . 190 Lys CB . 16916 1 791 . 1 1 190 190 LYS N N 15 124.280 0.067 . 1 . . . . . 190 Lys N . 16916 1 792 . 1 1 191 191 LEU H H 1 7.562 0.003 . 1 . . . . . 191 Leu H . 16916 1 793 . 1 1 191 191 LEU C C 13 181.768 0.018 . 1 . . . . . 191 Leu C . 16916 1 794 . 1 1 191 191 LEU CA C 13 57.269 0.011 . 1 . . . . . 191 Leu CA . 16916 1 795 . 1 1 191 191 LEU CB C 13 41.075 0.090 . 1 . . . . . 191 Leu CB . 16916 1 796 . 1 1 191 191 LEU N N 15 119.472 0.054 . 1 . . . . . 191 Leu N . 16916 1 797 . 1 1 192 192 CYS H H 1 7.761 0.003 . 1 . . . . . 192 Cys H . 16916 1 798 . 1 1 192 192 CYS C C 13 176.161 0.008 . 1 . . . . . 192 Cys C . 16916 1 799 . 1 1 192 192 CYS CA C 13 63.609 0.034 . 1 . . . . . 192 Cys CA . 16916 1 800 . 1 1 192 192 CYS CB C 13 26.200 0.014 . 1 . . . . . 192 Cys CB . 16916 1 801 . 1 1 192 192 CYS N N 15 119.704 0.031 . 1 . . . . . 192 Cys N . 16916 1 802 . 1 1 193 193 VAL H H 1 8.166 0.006 . 1 . . . . . 193 Val H . 16916 1 803 . 1 1 193 193 VAL C C 13 179.303 0.054 . 1 . . . . . 193 Val C . 16916 1 804 . 1 1 193 193 VAL CA C 13 65.670 0.035 . 1 . . . . . 193 Val CA . 16916 1 805 . 1 1 193 193 VAL CB C 13 30.734 0.093 . 1 . . . . . 193 Val CB . 16916 1 806 . 1 1 193 193 VAL N N 15 123.149 0.051 . 1 . . . . . 193 Val N . 16916 1 807 . 1 1 194 194 GLU H H 1 7.894 0.004 . 1 . . . . . 194 Glu H . 16916 1 808 . 1 1 194 194 GLU C C 13 179.130 0.031 . 1 . . . . . 194 Glu C . 16916 1 809 . 1 1 194 194 GLU CA C 13 58.522 0.034 . 1 . . . . . 194 Glu CA . 16916 1 810 . 1 1 194 194 GLU CB C 13 30.454 0.010 . 1 . . . . . 194 Glu CB . 16916 1 811 . 1 1 194 194 GLU N N 15 114.405 0.032 . 1 . . . . . 194 Glu N . 16916 1 812 . 1 1 195 195 THR H H 1 7.966 0.008 . 1 . . . . . 195 Thr H . 16916 1 813 . 1 1 195 195 THR C C 13 175.982 0.021 . 1 . . . . . 195 Thr C . 16916 1 814 . 1 1 195 195 THR CA C 13 62.110 0.039 . 1 . . . . . 195 Thr CA . 16916 1 815 . 1 1 195 195 THR CB C 13 72.916 0.040 . 1 . . . . . 195 Thr CB . 16916 1 816 . 1 1 195 195 THR N N 15 105.690 0.088 . 1 . . . . . 195 Thr N . 16916 1 817 . 1 1 196 196 SER H H 1 9.021 0.009 . 1 . . . . . 196 Ser H . 16916 1 818 . 1 1 196 196 SER C C 13 179.500 0.002 . 1 . . . . . 196 Ser C . 16916 1 819 . 1 1 196 196 SER CA C 13 59.233 0.028 . 1 . . . . . 196 Ser CA . 16916 1 820 . 1 1 196 196 SER CB C 13 61.987 0.029 . 1 . . . . . 196 Ser CB . 16916 1 821 . 1 1 196 196 SER N N 15 118.086 0.038 . 1 . . . . . 196 Ser N . 16916 1 822 . 1 1 197 197 THR H H 1 8.141 0.004 . 1 . . . . . 197 Thr H . 16916 1 823 . 1 1 197 197 THR C C 13 176.169 0.014 . 1 . . . . . 197 Thr C . 16916 1 824 . 1 1 197 197 THR CA C 13 63.784 0.044 . 1 . . . . . 197 Thr CA . 16916 1 825 . 1 1 197 197 THR CB C 13 68.189 0.061 . 1 . . . . . 197 Thr CB . 16916 1 826 . 1 1 197 197 THR N N 15 121.623 0.058 . 1 . . . . . 197 Thr N . 16916 1 827 . 1 1 198 198 THR H H 1 7.637 0.004 . 1 . . . . . 198 Thr H . 16916 1 828 . 1 1 198 198 THR C C 13 175.422 0.023 . 1 . . . . . 198 Thr C . 16916 1 829 . 1 1 198 198 THR CA C 13 60.623 0.033 . 1 . . . . . 198 Thr CA . 16916 1 830 . 1 1 198 198 THR CB C 13 68.643 0.052 . 1 . . . . . 198 Thr CB . 16916 1 831 . 1 1 198 198 THR N N 15 109.641 0.041 . 1 . . . . . 198 Thr N . 16916 1 832 . 1 1 199 199 PHE H H 1 7.492 0.007 . 1 . . . . . 199 Phe H . 16916 1 833 . 1 1 199 199 PHE C C 13 176.800 0.016 . 1 . . . . . 199 Phe C . 16916 1 834 . 1 1 199 199 PHE CA C 13 63.687 0.044 . 1 . . . . . 199 Phe CA . 16916 1 835 . 1 1 199 199 PHE CB C 13 39.638 0.039 . 1 . . . . . 199 Phe CB . 16916 1 836 . 1 1 199 199 PHE N N 15 126.053 0.038 . 1 . . . . . 199 Phe N . 16916 1 837 . 1 1 200 200 ASP H H 1 8.805 0.004 . 1 . . . . . 200 Asp H . 16916 1 838 . 1 1 200 200 ASP C C 13 179.054 0.018 . 1 . . . . . 200 Asp C . 16916 1 839 . 1 1 200 200 ASP CA C 13 57.543 0.029 . 1 . . . . . 200 Asp CA . 16916 1 840 . 1 1 200 200 ASP CB C 13 39.700 0.053 . 1 . . . . . 200 Asp CB . 16916 1 841 . 1 1 200 200 ASP N N 15 117.728 0.050 . 1 . . . . . 200 Asp N . 16916 1 842 . 1 1 201 201 ASP H H 1 7.771 0.003 . 1 . . . . . 201 Asp H . 16916 1 843 . 1 1 201 201 ASP C C 13 178.383 0.020 . 1 . . . . . 201 Asp C . 16916 1 844 . 1 1 201 201 ASP CA C 13 57.245 0.020 . 1 . . . . . 201 Asp CA . 16916 1 845 . 1 1 201 201 ASP CB C 13 40.312 0.056 . 1 . . . . . 201 Asp CB . 16916 1 846 . 1 1 201 201 ASP N N 15 120.807 0.059 . 1 . . . . . 201 Asp N . 16916 1 847 . 1 1 202 202 TRP H H 1 7.816 0.005 . 1 . . . . . 202 Trp H . 16916 1 848 . 1 1 202 202 TRP HE1 H 1 9.842 0.004 . 1 . . . . . 202 Trp HE1 . 16916 1 849 . 1 1 202 202 TRP C C 13 178.759 0.020 . 1 . . . . . 202 Trp C . 16916 1 850 . 1 1 202 202 TRP CA C 13 58.988 0.031 . 1 . . . . . 202 Trp CA . 16916 1 851 . 1 1 202 202 TRP CB C 13 28.399 0.058 . 1 . . . . . 202 Trp CB . 16916 1 852 . 1 1 202 202 TRP N N 15 126.111 0.000 . 1 . . . . . 202 Trp N . 16916 1 853 . 1 1 202 202 TRP NE1 N 15 127.786 0.004 . 1 . . . . . 202 Trp NE1 . 16916 1 854 . 1 1 203 203 VAL H H 1 8.164 0.005 . 1 . . . . . 203 Val H . 16916 1 855 . 1 1 203 203 VAL C C 13 179.217 0.082 . 1 . . . . . 203 Val C . 16916 1 856 . 1 1 203 203 VAL CA C 13 66.689 0.020 . 1 . . . . . 203 Val CA . 16916 1 857 . 1 1 203 203 VAL CB C 13 30.990 0.058 . 1 . . . . . 203 Val CB . 16916 1 858 . 1 1 203 203 VAL N N 15 123.212 0.054 . 1 . . . . . 203 Val N . 16916 1 859 . 1 1 204 204 ARG H H 1 7.834 0.005 . 1 . . . . . 204 Arg H . 16916 1 860 . 1 1 204 204 ARG C C 13 179.913 0.037 . 1 . . . . . 204 Arg C . 16916 1 861 . 1 1 204 204 ARG CA C 13 59.068 0.032 . 1 . . . . . 204 Arg CA . 16916 1 862 . 1 1 204 204 ARG CB C 13 29.830 0.005 . 1 . . . . . 204 Arg CB . 16916 1 863 . 1 1 204 204 ARG N N 15 120.447 0.048 . 1 . . . . . 204 Arg N . 16916 1 864 . 1 1 205 205 GLN H H 1 8.648 0.005 . 1 . . . . . 205 Gln H . 16916 1 865 . 1 1 205 205 GLN C C 13 178.720 0.013 . 1 . . . . . 205 Gln C . 16916 1 866 . 1 1 205 205 GLN CA C 13 57.869 0.049 . 1 . . . . . 205 Gln CA . 16916 1 867 . 1 1 205 205 GLN CB C 13 27.616 0.079 . 1 . . . . . 205 Gln CB . 16916 1 868 . 1 1 205 205 GLN N N 15 120.565 0.050 . 1 . . . . . 205 Gln N . 16916 1 869 . 1 1 206 206 SER H H 1 7.958 0.005 . 1 . . . . . 206 Ser H . 16916 1 870 . 1 1 206 206 SER C C 13 174.452 0.040 . 1 . . . . . 206 Ser C . 16916 1 871 . 1 1 206 206 SER CA C 13 63.363 0.036 . 1 . . . . . 206 Ser CA . 16916 1 872 . 1 1 206 206 SER CB C 13 61.440 0.052 . 1 . . . . . 206 Ser CB . 16916 1 873 . 1 1 206 206 SER N N 15 115.894 0.051 . 1 . . . . . 206 Ser N . 16916 1 874 . 1 1 207 207 GLU H H 1 6.945 0.006 . 1 . . . . . 207 Glu H . 16916 1 875 . 1 1 207 207 GLU C C 13 178.811 0.019 . 1 . . . . . 207 Glu C . 16916 1 876 . 1 1 207 207 GLU CA C 13 59.833 0.038 . 1 . . . . . 207 Glu CA . 16916 1 877 . 1 1 207 207 GLU CB C 13 29.143 0.032 . 1 . . . . . 207 Glu CB . 16916 1 878 . 1 1 207 207 GLU N N 15 118.816 0.042 . 1 . . . . . 207 Glu N . 16916 1 879 . 1 1 208 208 LYS H H 1 6.721 0.004 . 1 . . . . . 208 Lys H . 16916 1 880 . 1 1 208 208 LYS C C 13 177.743 0.008 . 1 . . . . . 208 Lys C . 16916 1 881 . 1 1 208 208 LYS CA C 13 58.061 0.025 . 1 . . . . . 208 Lys CA . 16916 1 882 . 1 1 208 208 LYS CB C 13 31.256 0.030 . 1 . . . . . 208 Lys CB . 16916 1 883 . 1 1 208 208 LYS N N 15 119.299 0.048 . 1 . . . . . 208 Lys N . 16916 1 884 . 1 1 209 209 ASP H H 1 8.391 0.004 . 1 . . . . . 209 Asp H . 16916 1 885 . 1 1 209 209 ASP C C 13 177.705 0.023 . 1 . . . . . 209 Asp C . 16916 1 886 . 1 1 209 209 ASP CA C 13 57.453 0.037 . 1 . . . . . 209 Asp CA . 16916 1 887 . 1 1 209 209 ASP CB C 13 40.031 0.043 . 1 . . . . . 209 Asp CB . 16916 1 888 . 1 1 209 209 ASP N N 15 120.709 0.043 . 1 . . . . . 209 Asp N . 16916 1 889 . 1 1 210 210 TYR H H 1 8.411 0.005 . 1 . . . . . 210 Tyr H . 16916 1 890 . 1 1 210 210 TYR C C 13 175.726 0.025 . 1 . . . . . 210 Tyr C . 16916 1 891 . 1 1 210 210 TYR CA C 13 60.763 0.044 . 1 . . . . . 210 Tyr CA . 16916 1 892 . 1 1 210 210 TYR CB C 13 37.897 0.018 . 1 . . . . . 210 Tyr CB . 16916 1 893 . 1 1 210 210 TYR N N 15 118.756 0.065 . 1 . . . . . 210 Tyr N . 16916 1 894 . 1 1 211 211 GLN H H 1 7.002 0.006 . 1 . . . . . 211 Gln H . 16916 1 895 . 1 1 211 211 GLN C C 13 179.726 0.009 . 1 . . . . . 211 Gln C . 16916 1 896 . 1 1 211 211 GLN CA C 13 57.978 0.003 . 1 . . . . . 211 Gln CA . 16916 1 897 . 1 1 211 211 GLN CB C 13 27.589 0.031 . 1 . . . . . 211 Gln CB . 16916 1 898 . 1 1 211 211 GLN N N 15 114.550 0.051 . 1 . . . . . 211 Gln N . 16916 1 899 . 1 1 212 212 ASP H H 1 8.693 0.006 . 1 . . . . . 212 Asp H . 16916 1 900 . 1 1 212 212 ASP C C 13 176.861 0.023 . 1 . . . . . 212 Asp C . 16916 1 901 . 1 1 212 212 ASP CA C 13 56.484 0.027 . 1 . . . . . 212 Asp CA . 16916 1 902 . 1 1 212 212 ASP CB C 13 39.444 0.058 . 1 . . . . . 212 Asp CB . 16916 1 903 . 1 1 212 212 ASP N N 15 120.228 0.051 . 1 . . . . . 212 Asp N . 16916 1 904 . 1 1 213 213 MET H H 1 8.355 0.004 . 1 . . . . . 213 Met H . 16916 1 905 . 1 1 213 213 MET C C 13 178.299 0.036 . 1 . . . . . 213 Met C . 16916 1 906 . 1 1 213 213 MET CA C 13 57.027 0.030 . 1 . . . . . 213 Met CA . 16916 1 907 . 1 1 213 213 MET CB C 13 29.812 0.104 . 1 . . . . . 213 Met CB . 16916 1 908 . 1 1 213 213 MET N N 15 118.792 0.028 . 1 . . . . . 213 Met N . 16916 1 909 . 1 1 214 214 LEU H H 1 7.324 0.004 . 1 . . . . . 214 Leu H . 16916 1 910 . 1 1 214 214 LEU C C 13 180.738 0.026 . 1 . . . . . 214 Leu C . 16916 1 911 . 1 1 214 214 LEU CA C 13 58.026 0.020 . 1 . . . . . 214 Leu CA . 16916 1 912 . 1 1 214 214 LEU CB C 13 40.935 0.042 . 1 . . . . . 214 Leu CB . 16916 1 913 . 1 1 214 214 LEU N N 15 117.273 0.037 . 1 . . . . . 214 Leu N . 16916 1 914 . 1 1 215 215 ILE H H 1 6.939 0.004 . 1 . . . . . 215 Ile H . 16916 1 915 . 1 1 215 215 ILE C C 13 178.329 0.044 . 1 . . . . . 215 Ile C . 16916 1 916 . 1 1 215 215 ILE CA C 13 63.994 0.053 . 1 . . . . . 215 Ile CA . 16916 1 917 . 1 1 215 215 ILE CB C 13 36.271 0.029 . 1 . . . . . 215 Ile CB . 16916 1 918 . 1 1 215 215 ILE N N 15 120.649 0.047 . 1 . . . . . 215 Ile N . 16916 1 919 . 1 1 216 216 TYR H H 1 8.398 0.005 . 1 . . . . . 216 Tyr H . 16916 1 920 . 1 1 216 216 TYR C C 13 179.429 0.016 . 1 . . . . . 216 Tyr C . 16916 1 921 . 1 1 216 216 TYR CA C 13 58.281 0.071 . 1 . . . . . 216 Tyr CA . 16916 1 922 . 1 1 216 216 TYR CB C 13 37.210 0.074 . 1 . . . . . 216 Tyr CB . 16916 1 923 . 1 1 216 216 TYR N N 15 120.545 0.061 . 1 . . . . . 216 Tyr N . 16916 1 924 . 1 1 217 217 LEU H H 1 8.586 0.006 . 1 . . . . . 217 Leu H . 16916 1 925 . 1 1 217 217 LEU C C 13 179.795 0.044 . 1 . . . . . 217 Leu C . 16916 1 926 . 1 1 217 217 LEU CA C 13 58.219 0.038 . 1 . . . . . 217 Leu CA . 16916 1 927 . 1 1 217 217 LEU CB C 13 41.091 0.067 . 1 . . . . . 217 Leu CB . 16916 1 928 . 1 1 217 217 LEU N N 15 118.588 0.050 . 1 . . . . . 217 Leu N . 16916 1 929 . 1 1 218 218 LYS H H 1 7.339 0.004 . 1 . . . . . 218 Lys H . 16916 1 930 . 1 1 218 218 LYS C C 13 178.785 0.011 . 1 . . . . . 218 Lys C . 16916 1 931 . 1 1 218 218 LYS CA C 13 58.492 0.044 . 1 . . . . . 218 Lys CA . 16916 1 932 . 1 1 218 218 LYS CB C 13 31.219 0.046 . 1 . . . . . 218 Lys CB . 16916 1 933 . 1 1 218 218 LYS N N 15 121.814 0.037 . 1 . . . . . 218 Lys N . 16916 1 934 . 1 1 219 219 GLU H H 1 8.166 0.006 . 1 . . . . . 219 Glu H . 16916 1 935 . 1 1 219 219 GLU C C 13 175.850 0.033 . 1 . . . . . 219 Glu C . 16916 1 936 . 1 1 219 219 GLU CA C 13 55.892 0.040 . 1 . . . . . 219 Glu CA . 16916 1 937 . 1 1 219 219 GLU CB C 13 29.089 0.026 . 1 . . . . . 219 Glu CB . 16916 1 938 . 1 1 219 219 GLU N N 15 115.469 0.037 . 1 . . . . . 219 Glu N . 16916 1 939 . 1 1 220 220 ASN H H 1 7.867 0.005 . 1 . . . . . 220 Asn H . 16916 1 940 . 1 1 220 220 ASN C C 13 174.350 0.020 . 1 . . . . . 220 Asn C . 16916 1 941 . 1 1 220 220 ASN CA C 13 54.587 0.019 . 1 . . . . . 220 Asn CA . 16916 1 942 . 1 1 220 220 ASN CB C 13 36.945 0.083 . 1 . . . . . 220 Asn CB . 16916 1 943 . 1 1 220 220 ASN N N 15 116.061 0.051 . 1 . . . . . 220 Asn N . 16916 1 944 . 1 1 221 221 ASP H H 1 7.950 0.005 . 1 . . . . . 221 Asp H . 16916 1 945 . 1 1 221 221 ASP C C 13 175.029 0.009 . 1 . . . . . 221 Asp C . 16916 1 946 . 1 1 221 221 ASP CA C 13 52.252 0.037 . 1 . . . . . 221 Asp CA . 16916 1 947 . 1 1 221 221 ASP CB C 13 39.973 0.035 . 1 . . . . . 221 Asp CB . 16916 1 948 . 1 1 221 221 ASP N N 15 118.807 0.047 . 1 . . . . . 221 Asp N . 16916 1 949 . 1 1 222 222 PHE H H 1 8.367 0.004 . 1 . . . . . 222 Phe H . 16916 1 950 . 1 1 222 222 PHE C C 13 175.413 0.030 . 1 . . . . . 222 Phe C . 16916 1 951 . 1 1 222 222 PHE CA C 13 61.510 0.049 . 1 . . . . . 222 Phe CA . 16916 1 952 . 1 1 222 222 PHE CB C 13 38.443 0.039 . 1 . . . . . 222 Phe CB . 16916 1 953 . 1 1 222 222 PHE N N 15 123.574 0.039 . 1 . . . . . 222 Phe N . 16916 1 954 . 1 1 223 223 ALA H H 1 8.167 0.005 . 1 . . . . . 223 Ala H . 16916 1 955 . 1 1 223 223 ALA C C 13 179.880 0.014 . 1 . . . . . 223 Ala C . 16916 1 956 . 1 1 223 223 ALA CA C 13 54.442 0.028 . 1 . . . . . 223 Ala CA . 16916 1 957 . 1 1 223 223 ALA CB C 13 17.374 0.041 . 1 . . . . . 223 Ala CB . 16916 1 958 . 1 1 223 223 ALA N N 15 119.791 0.095 . 1 . . . . . 223 Ala N . 16916 1 959 . 1 1 224 224 LYS H H 1 6.907 0.005 . 1 . . . . . 224 Lys H . 16916 1 960 . 1 1 224 224 LYS C C 13 180.080 0.045 . 1 . . . . . 224 Lys C . 16916 1 961 . 1 1 224 224 LYS CA C 13 58.598 0.041 . 1 . . . . . 224 Lys CA . 16916 1 962 . 1 1 224 224 LYS CB C 13 29.718 0.051 . 1 . . . . . 224 Lys CB . 16916 1 963 . 1 1 224 224 LYS N N 15 115.662 0.082 . 1 . . . . . 224 Lys N . 16916 1 964 . 1 1 225 225 ILE H H 1 7.619 0.005 . 1 . . . . . 225 Ile H . 16916 1 965 . 1 1 225 225 ILE C C 13 179.806 0.032 . 1 . . . . . 225 Ile C . 16916 1 966 . 1 1 225 225 ILE CA C 13 64.404 0.052 . 1 . . . . . 225 Ile CA . 16916 1 967 . 1 1 225 225 ILE CB C 13 37.977 0.020 . 1 . . . . . 225 Ile CB . 16916 1 968 . 1 1 225 225 ILE N N 15 119.718 0.052 . 1 . . . . . 225 Ile N . 16916 1 969 . 1 1 226 226 GLY H H 1 8.361 0.004 . 1 . . . . . 226 Gly H . 16916 1 970 . 1 1 226 226 GLY C C 13 175.310 0.021 . 1 . . . . . 226 Gly C . 16916 1 971 . 1 1 226 226 GLY CA C 13 45.833 0.037 . 1 . . . . . 226 Gly CA . 16916 1 972 . 1 1 226 226 GLY N N 15 112.296 0.050 . 1 . . . . . 226 Gly N . 16916 1 973 . 1 1 227 227 GLU H H 1 7.506 0.004 . 1 . . . . . 227 Glu H . 16916 1 974 . 1 1 227 227 GLU C C 13 180.134 0.007 . 1 . . . . . 227 Glu C . 16916 1 975 . 1 1 227 227 GLU CA C 13 58.748 0.040 . 1 . . . . . 227 Glu CA . 16916 1 976 . 1 1 227 227 GLU CB C 13 28.879 0.037 . 1 . . . . . 227 Glu CB . 16916 1 977 . 1 1 227 227 GLU N N 15 120.574 0.071 . 1 . . . . . 227 Glu N . 16916 1 978 . 1 1 228 228 LEU H H 1 7.490 0.005 . 1 . . . . . 228 Leu H . 16916 1 979 . 1 1 228 228 LEU C C 13 177.536 0.009 . 1 . . . . . 228 Leu C . 16916 1 980 . 1 1 228 228 LEU CA C 13 56.898 0.029 . 1 . . . . . 228 Leu CA . 16916 1 981 . 1 1 228 228 LEU CB C 13 40.996 0.104 . 1 . . . . . 228 Leu CB . 16916 1 982 . 1 1 228 228 LEU N N 15 121.206 0.061 . 1 . . . . . 228 Leu N . 16916 1 983 . 1 1 229 229 THR H H 1 8.059 0.006 . 1 . . . . . 229 Thr H . 16916 1 984 . 1 1 229 229 THR C C 13 178.557 0.007 . 1 . . . . . 229 Thr C . 16916 1 985 . 1 1 229 229 THR CA C 13 67.395 0.028 . 1 . . . . . 229 Thr CA . 16916 1 986 . 1 1 229 229 THR CB C 13 67.977 0.020 . 1 . . . . . 229 Thr CB . 16916 1 987 . 1 1 229 229 THR N N 15 119.979 0.065 . 1 . . . . . 229 Thr N . 16916 1 988 . 1 1 230 230 GLU H H 1 7.547 0.004 . 1 . . . . . 230 Glu H . 16916 1 989 . 1 1 230 230 GLU C C 13 178.361 0.046 . 1 . . . . . 230 Glu C . 16916 1 990 . 1 1 230 230 GLU CA C 13 59.976 0.047 . 1 . . . . . 230 Glu CA . 16916 1 991 . 1 1 230 230 GLU CB C 13 28.711 0.035 . 1 . . . . . 230 Glu CB . 16916 1 992 . 1 1 230 230 GLU N N 15 122.432 0.053 . 1 . . . . . 230 Glu N . 16916 1 993 . 1 1 231 231 LYS H H 1 7.746 0.005 . 1 . . . . . 231 Lys H . 16916 1 994 . 1 1 231 231 LYS C C 13 180.638 0.017 . 1 . . . . . 231 Lys C . 16916 1 995 . 1 1 231 231 LYS CA C 13 59.712 0.035 . 1 . . . . . 231 Lys CA . 16916 1 996 . 1 1 231 231 LYS CB C 13 32.442 0.021 . 1 . . . . . 231 Lys CB . 16916 1 997 . 1 1 231 231 LYS N N 15 118.559 0.055 . 1 . . . . . 231 Lys N . 16916 1 998 . 1 1 232 232 ASN H H 1 9.217 0.004 . 1 . . . . . 232 Asn H . 16916 1 999 . 1 1 232 232 ASN C C 13 176.721 0.023 . 1 . . . . . 232 Asn C . 16916 1 1000 . 1 1 232 232 ASN CA C 13 58.567 0.037 . 1 . . . . . 232 Asn CA . 16916 1 1001 . 1 1 232 232 ASN CB C 13 41.400 0.024 . 1 . . . . . 232 Asn CB . 16916 1 1002 . 1 1 232 232 ASN N N 15 121.100 0.039 . 1 . . . . . 232 Asn N . 16916 1 1003 . 1 1 233 233 ALA H H 1 7.928 0.005 . 1 . . . . . 233 Ala H . 16916 1 1004 . 1 1 233 233 ALA C C 13 180.709 0.020 . 1 . . . . . 233 Ala C . 16916 1 1005 . 1 1 233 233 ALA CA C 13 55.482 0.026 . 1 . . . . . 233 Ala CA . 16916 1 1006 . 1 1 233 233 ALA CB C 13 18.145 0.047 . 1 . . . . . 233 Ala CB . 16916 1 1007 . 1 1 233 233 ALA N N 15 119.464 0.054 . 1 . . . . . 233 Ala N . 16916 1 1008 . 1 1 234 234 LEU H H 1 8.571 0.005 . 1 . . . . . 234 Leu H . 16916 1 1009 . 1 1 234 234 LEU C C 13 180.326 0.039 . 1 . . . . . 234 Leu C . 16916 1 1010 . 1 1 234 234 LEU CA C 13 57.885 0.025 . 1 . . . . . 234 Leu CA . 16916 1 1011 . 1 1 234 234 LEU CB C 13 40.687 0.041 . 1 . . . . . 234 Leu CB . 16916 1 1012 . 1 1 234 234 LEU N N 15 117.152 0.099 . 1 . . . . . 234 Leu N . 16916 1 1013 . 1 1 235 235 ALA H H 1 8.200 0.004 . 1 . . . . . 235 Ala H . 16916 1 1014 . 1 1 235 235 ALA C C 13 179.507 0.006 . 1 . . . . . 235 Ala C . 16916 1 1015 . 1 1 235 235 ALA CA C 13 54.441 0.016 . 1 . . . . . 235 Ala CA . 16916 1 1016 . 1 1 235 235 ALA CB C 13 17.446 0.026 . 1 . . . . . 235 Ala CB . 16916 1 1017 . 1 1 235 235 ALA N N 15 123.419 0.087 . 1 . . . . . 235 Ala N . 16916 1 1018 . 1 1 236 236 MET H H 1 8.025 0.004 . 1 . . . . . 236 Met H . 16916 1 1019 . 1 1 236 236 MET C C 13 179.629 0.016 . 1 . . . . . 236 Met C . 16916 1 1020 . 1 1 236 236 MET CA C 13 58.511 0.039 . 1 . . . . . 236 Met CA . 16916 1 1021 . 1 1 236 236 MET CB C 13 33.433 0.031 . 1 . . . . . 236 Met CB . 16916 1 1022 . 1 1 236 236 MET N N 15 122.909 0.044 . 1 . . . . . 236 Met N . 16916 1 1023 . 1 1 237 237 HIS H H 1 7.633 0.005 . 1 . . . . . 237 His H . 16916 1 1024 . 1 1 237 237 HIS C C 13 177.215 0.042 . 1 . . . . . 237 His C . 16916 1 1025 . 1 1 237 237 HIS CA C 13 60.563 0.036 . 1 . . . . . 237 His CA . 16916 1 1026 . 1 1 237 237 HIS CB C 13 30.403 0.013 . 1 . . . . . 237 His CB . 16916 1 1027 . 1 1 237 237 HIS N N 15 118.091 0.052 . 1 . . . . . 237 His N . 16916 1 1028 . 1 1 238 238 ALA H H 1 7.903 0.004 . 1 . . . . . 238 Ala H . 16916 1 1029 . 1 1 238 238 ALA C C 13 180.892 0.018 . 1 . . . . . 238 Ala C . 16916 1 1030 . 1 1 238 238 ALA CA C 13 54.415 0.017 . 1 . . . . . 238 Ala CA . 16916 1 1031 . 1 1 238 238 ALA CB C 13 17.442 0.027 . 1 . . . . . 238 Ala CB . 16916 1 1032 . 1 1 238 238 ALA N N 15 122.694 0.036 . 1 . . . . . 238 Ala N . 16916 1 1033 . 1 1 239 239 THR H H 1 7.103 0.007 . 1 . . . . . 239 Thr H . 16916 1 1034 . 1 1 239 239 THR C C 13 177.229 0.019 . 1 . . . . . 239 Thr C . 16916 1 1035 . 1 1 239 239 THR CA C 13 64.506 0.063 . 1 . . . . . 239 Thr CA . 16916 1 1036 . 1 1 239 239 THR CB C 13 70.180 0.021 . 1 . . . . . 239 Thr CB . 16916 1 1037 . 1 1 239 239 THR N N 15 106.394 0.076 . 1 . . . . . 239 Thr N . 16916 1 1038 . 1 1 240 240 THR H H 1 7.165 0.005 . 1 . . . . . 240 Thr H . 16916 1 1039 . 1 1 240 240 THR C C 13 177.196 0.046 . 1 . . . . . 240 Thr C . 16916 1 1040 . 1 1 240 240 THR CA C 13 64.400 0.059 . 1 . . . . . 240 Thr CA . 16916 1 1041 . 1 1 240 240 THR CB C 13 64.997 0.035 . 1 . . . . . 240 Thr CB . 16916 1 1042 . 1 1 240 240 THR N N 15 114.319 0.079 . 1 . . . . . 240 Thr N . 16916 1 1043 . 1 1 241 241 LYS H H 1 6.613 0.005 . 1 . . . . . 241 Lys H . 16916 1 1044 . 1 1 241 241 LYS C C 13 177.057 0.020 . 1 . . . . . 241 Lys C . 16916 1 1045 . 1 1 241 241 LYS CA C 13 57.463 0.033 . 1 . . . . . 241 Lys CA . 16916 1 1046 . 1 1 241 241 LYS CB C 13 32.090 0.025 . 1 . . . . . 241 Lys CB . 16916 1 1047 . 1 1 241 241 LYS N N 15 121.272 0.047 . 1 . . . . . 241 Lys N . 16916 1 1048 . 1 1 242 242 THR H H 1 7.165 0.004 . 1 . . . . . 242 Thr H . 16916 1 1049 . 1 1 242 242 THR C C 13 175.070 0.011 . 1 . . . . . 242 Thr C . 16916 1 1050 . 1 1 242 242 THR CA C 13 60.119 0.010 . 1 . . . . . 242 Thr CA . 16916 1 1051 . 1 1 242 242 THR CB C 13 67.974 0.024 . 1 . . . . . 242 Thr CB . 16916 1 1052 . 1 1 242 242 THR N N 15 105.143 0.034 . 1 . . . . . 242 Thr N . 16916 1 1053 . 1 1 243 243 ALA H H 1 6.871 0.004 . 1 . . . . . 243 Ala H . 16916 1 1054 . 1 1 243 243 ALA C C 13 174.667 0.011 . 1 . . . . . 243 Ala C . 16916 1 1055 . 1 1 243 243 ALA CA C 13 51.761 0.031 . 1 . . . . . 243 Ala CA . 16916 1 1056 . 1 1 243 243 ALA CB C 13 19.497 0.061 . 1 . . . . . 243 Ala CB . 16916 1 1057 . 1 1 243 243 ALA N N 15 126.269 0.041 . 1 . . . . . 243 Ala N . 16916 1 1058 . 1 1 244 244 SER H H 1 8.036 0.004 . 1 . . . . . 244 Ser H . 16916 1 1059 . 1 1 244 244 SER C C 13 174.712 0.017 . 1 . . . . . 244 Ser C . 16916 1 1060 . 1 1 244 244 SER CA C 13 54.023 0.012 . 1 . . . . . 244 Ser CA . 16916 1 1061 . 1 1 244 244 SER CB C 13 64.626 0.080 . 1 . . . . . 244 Ser CB . 16916 1 1062 . 1 1 244 244 SER N N 15 110.124 0.039 . 1 . . . . . 244 Ser N . 16916 1 1063 . 1 1 245 245 PRO C C 13 175.240 0.010 . 1 . . . . . 245 Pro C . 16916 1 1064 . 1 1 245 245 PRO CA C 13 62.579 0.058 . 1 . . . . . 245 Pro CA . 16916 1 1065 . 1 1 245 245 PRO CB C 13 33.157 0.003 . 1 . . . . . 245 Pro CB . 16916 1 1066 . 1 1 246 246 ALA H H 1 8.113 0.004 . 1 . . . . . 246 Ala H . 16916 1 1067 . 1 1 246 246 ALA C C 13 177.990 0.018 . 1 . . . . . 246 Ala C . 16916 1 1068 . 1 1 246 246 ALA CA C 13 52.443 0.017 . 1 . . . . . 246 Ala CA . 16916 1 1069 . 1 1 246 246 ALA CB C 13 19.500 0.071 . 1 . . . . . 246 Ala CB . 16916 1 1070 . 1 1 246 246 ALA N N 15 124.953 0.038 . 1 . . . . . 246 Ala N . 16916 1 1071 . 1 1 247 247 PHE H H 1 7.844 0.004 . 1 . . . . . 247 Phe H . 16916 1 1072 . 1 1 247 247 PHE C C 13 173.094 0.017 . 1 . . . . . 247 Phe C . 16916 1 1073 . 1 1 247 247 PHE CA C 13 55.371 0.012 . 1 . . . . . 247 Phe CA . 16916 1 1074 . 1 1 247 247 PHE CB C 13 40.551 0.029 . 1 . . . . . 247 Phe CB . 16916 1 1075 . 1 1 247 247 PHE N N 15 117.120 0.040 . 1 . . . . . 247 Phe N . 16916 1 1076 . 1 1 248 248 SER H H 1 8.413 0.005 . 1 . . . . . 248 Ser H . 16916 1 1077 . 1 1 248 248 SER C C 13 173.083 0.000 . 1 . . . . . 248 Ser C . 16916 1 1078 . 1 1 248 248 SER CA C 13 55.790 0.024 . 1 . . . . . 248 Ser CA . 16916 1 1079 . 1 1 248 248 SER CB C 13 64.720 0.016 . 1 . . . . . 248 Ser CB . 16916 1 1080 . 1 1 248 248 SER N N 15 111.756 0.050 . 1 . . . . . 248 Ser N . 16916 1 1081 . 1 1 249 249 TYR H H 1 10.308 0.006 . 1 . . . . . 249 Tyr H . 16916 1 1082 . 1 1 249 249 TYR C C 13 175.790 0.014 . 1 . . . . . 249 Tyr C . 16916 1 1083 . 1 1 249 249 TYR CA C 13 59.731 0.040 . 1 . . . . . 249 Tyr CA . 16916 1 1084 . 1 1 249 249 TYR CB C 13 39.120 0.053 . 1 . . . . . 249 Tyr CB . 16916 1 1085 . 1 1 249 249 TYR N N 15 127.894 0.069 . 1 . . . . . 249 Tyr N . 16916 1 1086 . 1 1 250 250 LEU H H 1 7.617 0.007 . 1 . . . . . 250 Leu H . 16916 1 1087 . 1 1 250 250 LEU C C 13 177.350 0.017 . 1 . . . . . 250 Leu C . 16916 1 1088 . 1 1 250 250 LEU CA C 13 53.797 0.036 . 1 . . . . . 250 Leu CA . 16916 1 1089 . 1 1 250 250 LEU CB C 13 40.700 0.031 . 1 . . . . . 250 Leu CB . 16916 1 1090 . 1 1 250 250 LEU N N 15 116.404 0.050 . 1 . . . . . 250 Leu N . 16916 1 1091 . 1 1 251 251 THR H H 1 8.028 0.007 . 1 . . . . . 251 Thr H . 16916 1 1092 . 1 1 251 251 THR C C 13 175.295 0.009 . 1 . . . . . 251 Thr C . 16916 1 1093 . 1 1 251 251 THR CA C 13 58.858 0.034 . 1 . . . . . 251 Thr CA . 16916 1 1094 . 1 1 251 251 THR CB C 13 71.630 0.014 . 1 . . . . . 251 Thr CB . 16916 1 1095 . 1 1 251 251 THR N N 15 112.475 0.067 . 1 . . . . . 251 Thr N . 16916 1 1096 . 1 1 252 252 ASP H H 1 8.752 0.005 . 1 . . . . . 252 Asp H . 16916 1 1097 . 1 1 252 252 ASP C C 13 179.289 0.016 . 1 . . . . . 252 Asp C . 16916 1 1098 . 1 1 252 252 ASP CA C 13 57.831 0.020 . 1 . . . . . 252 Asp CA . 16916 1 1099 . 1 1 252 252 ASP CB C 13 39.434 0.024 . 1 . . . . . 252 Asp CB . 16916 1 1100 . 1 1 252 252 ASP N N 15 119.311 0.062 . 1 . . . . . 252 Asp N . 16916 1 1101 . 1 1 253 253 ALA H H 1 8.157 0.006 . 1 . . . . . 253 Ala H . 16916 1 1102 . 1 1 253 253 ALA C C 13 180.839 0.011 . 1 . . . . . 253 Ala C . 16916 1 1103 . 1 1 253 253 ALA CA C 13 54.468 0.022 . 1 . . . . . 253 Ala CA . 16916 1 1104 . 1 1 253 253 ALA CB C 13 18.064 0.005 . 1 . . . . . 253 Ala CB . 16916 1 1105 . 1 1 253 253 ALA N N 15 122.033 0.032 . 1 . . . . . 253 Ala N . 16916 1 1106 . 1 1 254 254 SER H H 1 7.704 0.004 . 1 . . . . . 254 Ser H . 16916 1 1107 . 1 1 254 254 SER C C 13 175.931 0.022 . 1 . . . . . 254 Ser C . 16916 1 1108 . 1 1 254 254 SER CA C 13 61.510 0.054 . 1 . . . . . 254 Ser CA . 16916 1 1109 . 1 1 254 254 SER N N 15 117.499 0.047 . 1 . . . . . 254 Ser N . 16916 1 1110 . 1 1 255 255 TYR H H 1 7.571 0.005 . 1 . . . . . 255 Tyr H . 16916 1 1111 . 1 1 255 255 TYR C C 13 178.723 0.014 . 1 . . . . . 255 Tyr C . 16916 1 1112 . 1 1 255 255 TYR CA C 13 61.485 0.049 . 1 . . . . . 255 Tyr CA . 16916 1 1113 . 1 1 255 255 TYR CB C 13 37.017 0.022 . 1 . . . . . 255 Tyr CB . 16916 1 1114 . 1 1 255 255 TYR N N 15 119.294 0.044 . 1 . . . . . 255 Tyr N . 16916 1 1115 . 1 1 256 256 GLU H H 1 8.072 0.004 . 1 . . . . . 256 Glu H . 16916 1 1116 . 1 1 256 256 GLU C C 13 179.111 0.038 . 1 . . . . . 256 Glu C . 16916 1 1117 . 1 1 256 256 GLU CA C 13 59.445 0.047 . 1 . . . . . 256 Glu CA . 16916 1 1118 . 1 1 256 256 GLU CB C 13 28.632 0.004 . 1 . . . . . 256 Glu CB . 16916 1 1119 . 1 1 256 256 GLU N N 15 121.907 0.042 . 1 . . . . . 256 Glu N . 16916 1 1120 . 1 1 257 257 ALA H H 1 7.775 0.008 . 1 . . . . . 257 Ala H . 16916 1 1121 . 1 1 257 257 ALA C C 13 179.840 0.062 . 1 . . . . . 257 Ala C . 16916 1 1122 . 1 1 257 257 ALA CA C 13 54.790 0.019 . 1 . . . . . 257 Ala CA . 16916 1 1123 . 1 1 257 257 ALA CB C 13 17.439 0.011 . 1 . . . . . 257 Ala CB . 16916 1 1124 . 1 1 257 257 ALA N N 15 123.381 0.074 . 1 . . . . . 257 Ala N . 16916 1 1125 . 1 1 258 258 MET H H 1 8.167 0.005 . 1 . . . . . 258 Met H . 16916 1 1126 . 1 1 258 258 MET C C 13 178.327 0.022 . 1 . . . . . 258 Met C . 16916 1 1127 . 1 1 258 258 MET CA C 13 59.719 0.041 . 1 . . . . . 258 Met CA . 16916 1 1128 . 1 1 258 258 MET CB C 13 34.516 0.023 . 1 . . . . . 258 Met CB . 16916 1 1129 . 1 1 258 258 MET N N 15 117.947 0.042 . 1 . . . . . 258 Met N . 16916 1 1130 . 1 1 259 259 ASP H H 1 7.963 0.004 . 1 . . . . . 259 Asp H . 16916 1 1131 . 1 1 259 259 ASP C C 13 178.533 0.031 . 1 . . . . . 259 Asp C . 16916 1 1132 . 1 1 259 259 ASP CA C 13 57.097 0.029 . 1 . . . . . 259 Asp CA . 16916 1 1133 . 1 1 259 259 ASP CB C 13 40.226 0.108 . 1 . . . . . 259 Asp CB . 16916 1 1134 . 1 1 259 259 ASP N N 15 118.076 0.081 . 1 . . . . . 259 Asp N . 16916 1 1135 . 1 1 260 260 PHE H H 1 8.227 0.004 . 1 . . . . . 260 Phe H . 16916 1 1136 . 1 1 260 260 PHE C C 13 177.606 0.027 . 1 . . . . . 260 Phe C . 16916 1 1137 . 1 1 260 260 PHE CA C 13 60.928 0.047 . 1 . . . . . 260 Phe CA . 16916 1 1138 . 1 1 260 260 PHE CB C 13 38.841 0.079 . 1 . . . . . 260 Phe CB . 16916 1 1139 . 1 1 260 260 PHE N N 15 123.348 0.045 . 1 . . . . . 260 Phe N . 16916 1 1140 . 1 1 261 261 VAL H H 1 8.300 0.005 . 1 . . . . . 261 Val H . 16916 1 1141 . 1 1 261 261 VAL C C 13 177.746 0.019 . 1 . . . . . 261 Val C . 16916 1 1142 . 1 1 261 261 VAL CA C 13 67.155 0.013 . 1 . . . . . 261 Val CA . 16916 1 1143 . 1 1 261 261 VAL CB C 13 31.035 0.051 . 1 . . . . . 261 Val CB . 16916 1 1144 . 1 1 261 261 VAL N N 15 119.379 0.091 . 1 . . . . . 261 Val N . 16916 1 1145 . 1 1 262 262 ARG H H 1 7.940 0.004 . 1 . . . . . 262 Arg H . 16916 1 1146 . 1 1 262 262 ARG C C 13 180.141 0.021 . 1 . . . . . 262 Arg C . 16916 1 1147 . 1 1 262 262 ARG CA C 13 60.431 0.051 . 1 . . . . . 262 Arg CA . 16916 1 1148 . 1 1 262 262 ARG CB C 13 29.447 0.035 . 1 . . . . . 262 Arg CB . 16916 1 1149 . 1 1 262 262 ARG N N 15 117.111 0.042 . 1 . . . . . 262 Arg N . 16916 1 1150 . 1 1 263 263 GLN H H 1 8.610 0.006 . 1 . . . . . 263 Gln H . 16916 1 1151 . 1 1 263 263 GLN C C 13 179.681 0.048 . 1 . . . . . 263 Gln C . 16916 1 1152 . 1 1 263 263 GLN CA C 13 58.553 0.035 . 1 . . . . . 263 Gln CA . 16916 1 1153 . 1 1 263 263 GLN CB C 13 27.578 0.033 . 1 . . . . . 263 Gln CB . 16916 1 1154 . 1 1 263 263 GLN N N 15 121.206 0.089 . 1 . . . . . 263 Gln N . 16916 1 1155 . 1 1 264 264 LEU H H 1 8.003 0.005 . 1 . . . . . 264 Leu H . 16916 1 1156 . 1 1 264 264 LEU C C 13 180.591 0.023 . 1 . . . . . 264 Leu C . 16916 1 1157 . 1 1 264 264 LEU CA C 13 57.106 0.058 . 1 . . . . . 264 Leu CA . 16916 1 1158 . 1 1 264 264 LEU CB C 13 40.069 0.085 . 1 . . . . . 264 Leu CB . 16916 1 1159 . 1 1 264 264 LEU N N 15 121.478 0.039 . 1 . . . . . 264 Leu N . 16916 1 1160 . 1 1 265 265 ARG H H 1 7.745 0.004 . 1 . . . . . 265 Arg H . 16916 1 1161 . 1 1 265 265 ARG C C 13 181.702 0.025 . 1 . . . . . 265 Arg C . 16916 1 1162 . 1 1 265 265 ARG CA C 13 59.341 0.043 . 1 . . . . . 265 Arg CA . 16916 1 1163 . 1 1 265 265 ARG CB C 13 29.670 0.010 . 1 . . . . . 265 Arg CB . 16916 1 1164 . 1 1 265 265 ARG N N 15 120.186 0.044 . 1 . . . . . 265 Arg N . 16916 1 1165 . 1 1 266 266 GLU H H 1 7.831 0.007 . 1 . . . . . 266 Glu H . 16916 1 1166 . 1 1 266 266 GLU C C 13 178.412 0.024 . 1 . . . . . 266 Glu C . 16916 1 1167 . 1 1 266 266 GLU CA C 13 58.567 0.045 . 1 . . . . . 266 Glu CA . 16916 1 1168 . 1 1 266 266 GLU CB C 13 28.500 0.082 . 1 . . . . . 266 Glu CB . 16916 1 1169 . 1 1 266 266 GLU N N 15 121.845 0.050 . 1 . . . . . 266 Glu N . 16916 1 1170 . 1 1 267 267 LYS H H 1 7.270 0.005 . 1 . . . . . 267 Lys H . 16916 1 1171 . 1 1 267 267 LYS C C 13 176.892 0.021 . 1 . . . . . 267 Lys C . 16916 1 1172 . 1 1 267 267 LYS CA C 13 55.743 0.023 . 1 . . . . . 267 Lys CA . 16916 1 1173 . 1 1 267 267 LYS CB C 13 31.537 0.047 . 1 . . . . . 267 Lys CB . 16916 1 1174 . 1 1 267 267 LYS N N 15 117.104 0.068 . 1 . . . . . 267 Lys N . 16916 1 1175 . 1 1 268 268 GLY H H 1 7.758 0.004 . 1 . . . . . 268 Gly H . 16916 1 1176 . 1 1 268 268 GLY C C 13 175.210 0.017 . 1 . . . . . 268 Gly C . 16916 1 1177 . 1 1 268 268 GLY CA C 13 44.868 0.049 . 1 . . . . . 268 Gly CA . 16916 1 1178 . 1 1 268 268 GLY N N 15 107.144 0.062 . 1 . . . . . 268 Gly N . 16916 1 1179 . 1 1 269 269 GLU H H 1 7.850 0.008 . 1 . . . . . 269 Glu H . 16916 1 1180 . 1 1 269 269 GLU C C 13 175.797 0.023 . 1 . . . . . 269 Glu C . 16916 1 1181 . 1 1 269 269 GLU CA C 13 54.390 0.017 . 1 . . . . . 269 Glu CA . 16916 1 1182 . 1 1 269 269 GLU CB C 13 28.982 0.033 . 1 . . . . . 269 Glu CB . 16916 1 1183 . 1 1 269 269 GLU N N 15 119.328 0.055 . 1 . . . . . 269 Glu N . 16916 1 1184 . 1 1 270 270 ALA H H 1 9.598 0.013 . 1 . . . . . 270 Ala H . 16916 1 1185 . 1 1 270 270 ALA C C 13 174.409 0.007 . 1 . . . . . 270 Ala C . 16916 1 1186 . 1 1 270 270 ALA CA C 13 50.087 0.023 . 1 . . . . . 270 Ala CA . 16916 1 1187 . 1 1 270 270 ALA CB C 13 18.204 0.013 . 1 . . . . . 270 Ala CB . 16916 1 1188 . 1 1 270 270 ALA N N 15 127.430 0.047 . 1 . . . . . 270 Ala N . 16916 1 1189 . 1 1 271 271 CYS H H 1 6.336 0.008 . 1 . . . . . 271 Cys H . 16916 1 1190 . 1 1 271 271 CYS C C 13 171.136 0.022 . 1 . . . . . 271 Cys C . 16916 1 1191 . 1 1 271 271 CYS CA C 13 52.974 0.024 . 1 . . . . . 271 Cys CA . 16916 1 1192 . 1 1 271 271 CYS CB C 13 29.824 0.067 . 1 . . . . . 271 Cys CB . 16916 1 1193 . 1 1 271 271 CYS N N 15 113.813 0.047 . 1 . . . . . 271 Cys N . 16916 1 1194 . 1 1 272 272 TYR H H 1 8.343 0.004 . 1 . . . . . 272 Tyr H . 16916 1 1195 . 1 1 272 272 TYR C C 13 174.079 0.015 . 1 . . . . . 272 Tyr C . 16916 1 1196 . 1 1 272 272 TYR CA C 13 56.758 0.024 . 1 . . . . . 272 Tyr CA . 16916 1 1197 . 1 1 272 272 TYR CB C 13 42.443 0.032 . 1 . . . . . 272 Tyr CB . 16916 1 1198 . 1 1 272 272 TYR N N 15 119.847 0.049 . 1 . . . . . 272 Tyr N . 16916 1 1199 . 1 1 273 273 PHE H H 1 9.740 0.005 . 1 . . . . . 273 Phe H . 16916 1 1200 . 1 1 273 273 PHE C C 13 173.190 0.020 . 1 . . . . . 273 Phe C . 16916 1 1201 . 1 1 273 273 PHE CA C 13 55.573 0.018 . 1 . . . . . 273 Phe CA . 16916 1 1202 . 1 1 273 273 PHE CB C 13 42.451 0.074 . 1 . . . . . 273 Phe CB . 16916 1 1203 . 1 1 273 273 PHE N N 15 121.243 0.070 . 1 . . . . . 273 Phe N . 16916 1 1204 . 1 1 274 274 THR H H 1 8.814 0.004 . 1 . . . . . 274 Thr H . 16916 1 1205 . 1 1 274 274 THR C C 13 172.434 0.028 . 1 . . . . . 274 Thr C . 16916 1 1206 . 1 1 274 274 THR CA C 13 61.951 0.037 . 1 . . . . . 274 Thr CA . 16916 1 1207 . 1 1 274 274 THR CB C 13 68.842 0.025 . 1 . . . . . 274 Thr CB . 16916 1 1208 . 1 1 274 274 THR N N 15 107.856 0.039 . 1 . . . . . 274 Thr N . 16916 1 1209 . 1 1 275 275 MET H H 1 7.139 0.006 . 1 . . . . . 275 Met H . 16916 1 1210 . 1 1 275 275 MET C C 13 175.181 0.011 . 1 . . . . . 275 Met C . 16916 1 1211 . 1 1 275 275 MET CA C 13 56.062 0.020 . 1 . . . . . 275 Met CA . 16916 1 1212 . 1 1 275 275 MET CB C 13 32.463 0.033 . 1 . . . . . 275 Met CB . 16916 1 1213 . 1 1 275 275 MET N N 15 118.431 0.051 . 1 . . . . . 275 Met N . 16916 1 1214 . 1 1 276 276 ASP C C 13 174.363 0.008 . 1 . . . . . 276 Asp C . 16916 1 1215 . 1 1 276 276 ASP CA C 13 53.231 0.021 . 1 . . . . . 276 Asp CA . 16916 1 1216 . 1 1 276 276 ASP CB C 13 42.341 0.000 . 1 . . . . . 276 Asp CB . 16916 1 1217 . 1 1 277 277 ALA H H 1 7.811 0.005 . 1 . . . . . 277 Ala H . 16916 1 1218 . 1 1 277 277 ALA C C 13 175.443 0.025 . 1 . . . . . 277 Ala C . 16916 1 1219 . 1 1 277 277 ALA CA C 13 49.976 0.021 . 1 . . . . . 277 Ala CA . 16916 1 1220 . 1 1 277 277 ALA CB C 13 16.019 0.014 . 1 . . . . . 277 Ala CB . 16916 1 1221 . 1 1 277 277 ALA N N 15 127.302 0.049 . 1 . . . . . 277 Ala N . 16916 1 1222 . 1 1 278 278 GLY H H 1 7.700 0.003 . 1 . . . . . 278 Gly H . 16916 1 1223 . 1 1 278 278 GLY C C 13 171.779 0.000 . 1 . . . . . 278 Gly C . 16916 1 1224 . 1 1 278 278 GLY CA C 13 45.053 0.034 . 1 . . . . . 278 Gly CA . 16916 1 1225 . 1 1 278 278 GLY N N 15 107.621 0.025 . 1 . . . . . 278 Gly N . 16916 1 1226 . 1 1 279 279 PRO C C 13 178.316 0.016 . 1 . . . . . 279 Pro C . 16916 1 1227 . 1 1 279 279 PRO CA C 13 63.497 0.056 . 1 . . . . . 279 Pro CA . 16916 1 1228 . 1 1 279 279 PRO CB C 13 32.871 0.000 . 1 . . . . . 279 Pro CB . 16916 1 1229 . 1 1 280 280 ASN H H 1 8.019 0.008 . 1 . . . . . 280 Asn H . 16916 1 1230 . 1 1 280 280 ASN C C 13 175.175 0.023 . 1 . . . . . 280 Asn C . 16916 1 1231 . 1 1 280 280 ASN CA C 13 54.870 0.024 . 1 . . . . . 280 Asn CA . 16916 1 1232 . 1 1 280 280 ASN CB C 13 37.104 0.040 . 1 . . . . . 280 Asn CB . 16916 1 1233 . 1 1 280 280 ASN N N 15 116.786 0.065 . 1 . . . . . 280 Asn N . 16916 1 1234 . 1 1 281 281 VAL H H 1 6.405 0.005 . 1 . . . . . 281 Val H . 16916 1 1235 . 1 1 281 281 VAL C C 13 172.949 0.021 . 1 . . . . . 281 Val C . 16916 1 1236 . 1 1 281 281 VAL CA C 13 62.177 0.048 . 1 . . . . . 281 Val CA . 16916 1 1237 . 1 1 281 281 VAL CB C 13 33.791 0.072 . 1 . . . . . 281 Val CB . 16916 1 1238 . 1 1 281 281 VAL N N 15 123.713 0.081 . 1 . . . . . 281 Val N . 16916 1 1239 . 1 1 282 282 LYS H H 1 8.726 0.006 . 1 . . . . . 282 Lys H . 16916 1 1240 . 1 1 282 282 LYS C C 13 173.683 0.012 . 1 . . . . . 282 Lys C . 16916 1 1241 . 1 1 282 282 LYS CA C 13 55.420 0.023 . 1 . . . . . 282 Lys CA . 16916 1 1242 . 1 1 282 282 LYS CB C 13 31.440 0.038 . 1 . . . . . 282 Lys CB . 16916 1 1243 . 1 1 282 282 LYS N N 15 127.229 0.070 . 1 . . . . . 282 Lys N . 16916 1 1244 . 1 1 283 283 VAL H H 1 9.310 0.014 . 1 . . . . . 283 Val H . 16916 1 1245 . 1 1 283 283 VAL C C 13 173.903 0.073 . 1 . . . . . 283 Val C . 16916 1 1246 . 1 1 283 283 VAL CA C 13 61.231 0.061 . 1 . . . . . 283 Val CA . 16916 1 1247 . 1 1 283 283 VAL CB C 13 31.772 0.075 . 1 . . . . . 283 Val CB . 16916 1 1248 . 1 1 283 283 VAL N N 15 123.186 0.051 . 1 . . . . . 283 Val N . 16916 1 1249 . 1 1 284 284 PHE H H 1 9.889 0.005 . 1 . . . . . 284 Phe H . 16916 1 1250 . 1 1 284 284 PHE C C 13 174.698 0.028 . 1 . . . . . 284 Phe C . 16916 1 1251 . 1 1 284 284 PHE CA C 13 54.580 0.041 . 1 . . . . . 284 Phe CA . 16916 1 1252 . 1 1 284 284 PHE CB C 13 41.115 0.035 . 1 . . . . . 284 Phe CB . 16916 1 1253 . 1 1 284 284 PHE N N 15 129.901 0.116 . 1 . . . . . 284 Phe N . 16916 1 1254 . 1 1 285 285 CYS H H 1 8.653 0.005 . 1 . . . . . 285 Cys H . 16916 1 1255 . 1 1 285 285 CYS C C 13 171.463 0.026 . 1 . . . . . 285 Cys C . 16916 1 1256 . 1 1 285 285 CYS CA C 13 55.294 0.011 . 1 . . . . . 285 Cys CA . 16916 1 1257 . 1 1 285 285 CYS CB C 13 32.246 0.079 . 1 . . . . . 285 Cys CB . 16916 1 1258 . 1 1 285 285 CYS N N 15 120.890 0.076 . 1 . . . . . 285 Cys N . 16916 1 1259 . 1 1 286 286 GLN H H 1 9.352 0.005 . 1 . . . . . 286 Gln H . 16916 1 1260 . 1 1 286 286 GLN C C 13 178.066 0.022 . 1 . . . . . 286 Gln C . 16916 1 1261 . 1 1 286 286 GLN CA C 13 55.220 0.019 . 1 . . . . . 286 Gln CA . 16916 1 1262 . 1 1 286 286 GLN CB C 13 30.174 0.047 . 1 . . . . . 286 Gln CB . 16916 1 1263 . 1 1 286 286 GLN N N 15 117.169 0.061 . 1 . . . . . 286 Gln N . 16916 1 1264 . 1 1 287 287 GLU H H 1 8.944 0.005 . 1 . . . . . 287 Glu H . 16916 1 1265 . 1 1 287 287 GLU C C 13 178.768 0.011 . 1 . . . . . 287 Glu C . 16916 1 1266 . 1 1 287 287 GLU CA C 13 60.183 0.042 . 1 . . . . . 287 Glu CA . 16916 1 1267 . 1 1 287 287 GLU CB C 13 29.377 0.067 . 1 . . . . . 287 Glu CB . 16916 1 1268 . 1 1 287 287 GLU N N 15 125.338 0.055 . 1 . . . . . 287 Glu N . 16916 1 1269 . 1 1 288 288 LYS H H 1 8.662 0.004 . 1 . . . . . 288 Lys H . 16916 1 1270 . 1 1 288 288 LYS C C 13 176.482 0.018 . 1 . . . . . 288 Lys C . 16916 1 1271 . 1 1 288 288 LYS CA C 13 57.884 0.020 . 1 . . . . . 288 Lys CA . 16916 1 1272 . 1 1 288 288 LYS CB C 13 30.239 0.050 . 1 . . . . . 288 Lys CB . 16916 1 1273 . 1 1 288 288 LYS N N 15 116.142 0.033 . 1 . . . . . 288 Lys N . 16916 1 1274 . 1 1 289 289 ASP H H 1 7.477 0.004 . 1 . . . . . 289 Asp H . 16916 1 1275 . 1 1 289 289 ASP C C 13 175.841 0.061 . 1 . . . . . 289 Asp C . 16916 1 1276 . 1 1 289 289 ASP CA C 13 54.350 0.014 . 1 . . . . . 289 Asp CA . 16916 1 1277 . 1 1 289 289 ASP CB C 13 42.276 0.013 . 1 . . . . . 289 Asp CB . 16916 1 1278 . 1 1 289 289 ASP N N 15 119.409 0.081 . 1 . . . . . 289 Asp N . 16916 1 1279 . 1 1 290 290 LEU H H 1 7.542 0.006 . 1 . . . . . 290 Leu H . 16916 1 1280 . 1 1 290 290 LEU C C 13 178.946 0.024 . 1 . . . . . 290 Leu C . 16916 1 1281 . 1 1 290 290 LEU CA C 13 58.720 0.045 . 1 . . . . . 290 Leu CA . 16916 1 1282 . 1 1 290 290 LEU CB C 13 42.652 0.060 . 1 . . . . . 290 Leu CB . 16916 1 1283 . 1 1 290 290 LEU N N 15 122.584 0.113 . 1 . . . . . 290 Leu N . 16916 1 1284 . 1 1 291 291 GLU H H 1 8.907 0.013 . 1 . . . . . 291 Glu H . 16916 1 1285 . 1 1 291 291 GLU C C 13 179.281 0.021 . 1 . . . . . 291 Glu C . 16916 1 1286 . 1 1 291 291 GLU CA C 13 60.247 0.037 . 1 . . . . . 291 Glu CA . 16916 1 1287 . 1 1 291 291 GLU CB C 13 28.333 0.015 . 1 . . . . . 291 Glu CB . 16916 1 1288 . 1 1 291 291 GLU N N 15 121.372 0.053 . 1 . . . . . 291 Glu N . 16916 1 1289 . 1 1 292 292 HIS H H 1 8.600 0.015 . 1 . . . . . 292 His H . 16916 1 1290 . 1 1 292 292 HIS C C 13 177.711 0.000 . 1 . . . . . 292 His C . 16916 1 1291 . 1 1 292 292 HIS CA C 13 58.454 0.034 . 1 . . . . . 292 His CA . 16916 1 1292 . 1 1 292 292 HIS CB C 13 28.307 0.007 . 1 . . . . . 292 His CB . 16916 1 1293 . 1 1 292 292 HIS N N 15 119.937 0.196 . 1 . . . . . 292 His N . 16916 1 1294 . 1 1 293 293 LEU H H 1 8.668 0.009 . 1 . . . . . 293 Leu H . 16916 1 1295 . 1 1 293 293 LEU C C 13 179.803 0.052 . 1 . . . . . 293 Leu C . 16916 1 1296 . 1 1 293 293 LEU CA C 13 57.088 0.032 . 1 . . . . . 293 Leu CA . 16916 1 1297 . 1 1 293 293 LEU CB C 13 41.016 0.015 . 1 . . . . . 293 Leu CB . 16916 1 1298 . 1 1 293 293 LEU N N 15 117.448 0.095 . 1 . . . . . 293 Leu N . 16916 1 1299 . 1 1 294 294 SER H H 1 8.893 0.013 . 1 . . . . . 294 Ser H . 16916 1 1300 . 1 1 294 294 SER C C 13 177.088 0.056 . 1 . . . . . 294 Ser C . 16916 1 1301 . 1 1 294 294 SER CA C 13 62.944 0.045 . 1 . . . . . 294 Ser CA . 16916 1 1302 . 1 1 294 294 SER CB C 13 62.011 0.062 . 1 . . . . . 294 Ser CB . 16916 1 1303 . 1 1 294 294 SER N N 15 117.768 0.096 . 1 . . . . . 294 Ser N . 16916 1 1304 . 1 1 295 295 GLU H H 1 7.439 0.008 . 1 . . . . . 295 Glu H . 16916 1 1305 . 1 1 295 295 GLU C C 13 178.800 0.019 . 1 . . . . . 295 Glu C . 16916 1 1306 . 1 1 295 295 GLU CA C 13 58.914 0.031 . 1 . . . . . 295 Glu CA . 16916 1 1307 . 1 1 295 295 GLU CB C 13 28.691 0.048 . 1 . . . . . 295 Glu CB . 16916 1 1308 . 1 1 295 295 GLU N N 15 123.365 0.065 . 1 . . . . . 295 Glu N . 16916 1 1309 . 1 1 296 296 ILE H H 1 7.098 0.014 . 1 . . . . . 296 Ile H . 16916 1 1310 . 1 1 296 296 ILE C C 13 179.989 0.024 . 1 . . . . . 296 Ile C . 16916 1 1311 . 1 1 296 296 ILE CA C 13 64.461 0.056 . 1 . . . . . 296 Ile CA . 16916 1 1312 . 1 1 296 296 ILE CB C 13 37.785 0.012 . 1 . . . . . 296 Ile CB . 16916 1 1313 . 1 1 296 296 ILE N N 15 119.145 0.100 . 1 . . . . . 296 Ile N . 16916 1 1314 . 1 1 297 297 PHE H H 1 8.975 0.007 . 1 . . . . . 297 Phe H . 16916 1 1315 . 1 1 297 297 PHE C C 13 178.983 0.024 . 1 . . . . . 297 Phe C . 16916 1 1316 . 1 1 297 297 PHE CA C 13 63.121 0.038 . 1 . . . . . 297 Phe CA . 16916 1 1317 . 1 1 297 297 PHE CB C 13 38.868 0.092 . 1 . . . . . 297 Phe CB . 16916 1 1318 . 1 1 297 297 PHE N N 15 117.147 0.038 . 1 . . . . . 297 Phe N . 16916 1 1319 . 1 1 298 298 GLY H H 1 8.505 0.006 . 1 . . . . . 298 Gly H . 16916 1 1320 . 1 1 298 298 GLY C C 13 174.716 0.024 . 1 . . . . . 298 Gly C . 16916 1 1321 . 1 1 298 298 GLY CA C 13 45.538 0.040 . 1 . . . . . 298 Gly CA . 16916 1 1322 . 1 1 298 298 GLY N N 15 108.221 0.064 . 1 . . . . . 298 Gly N . 16916 1 1323 . 1 1 299 299 GLN H H 1 7.025 0.006 . 1 . . . . . 299 Gln H . 16916 1 1324 . 1 1 299 299 GLN C C 13 176.664 0.028 . 1 . . . . . 299 Gln C . 16916 1 1325 . 1 1 299 299 GLN CA C 13 56.952 0.029 . 1 . . . . . 299 Gln CA . 16916 1 1326 . 1 1 299 299 GLN CB C 13 28.428 0.012 . 1 . . . . . 299 Gln CB . 16916 1 1327 . 1 1 299 299 GLN N N 15 116.889 0.032 . 1 . . . . . 299 Gln N . 16916 1 1328 . 1 1 300 300 ARG H H 1 7.330 0.004 . 1 . . . . . 300 Arg H . 16916 1 1329 . 1 1 300 300 ARG C C 13 174.738 0.018 . 1 . . . . . 300 Arg C . 16916 1 1330 . 1 1 300 300 ARG CA C 13 55.694 0.017 . 1 . . . . . 300 Arg CA . 16916 1 1331 . 1 1 300 300 ARG CB C 13 33.239 0.048 . 1 . . . . . 300 Arg CB . 16916 1 1332 . 1 1 300 300 ARG N N 15 115.442 0.048 . 1 . . . . . 300 Arg N . 16916 1 1333 . 1 1 301 301 TYR H H 1 8.129 0.004 . 1 . . . . . 301 Tyr H . 16916 1 1334 . 1 1 301 301 TYR C C 13 175.498 0.020 . 1 . . . . . 301 Tyr C . 16916 1 1335 . 1 1 301 301 TYR CA C 13 56.604 0.030 . 1 . . . . . 301 Tyr CA . 16916 1 1336 . 1 1 301 301 TYR CB C 13 41.990 0.089 . 1 . . . . . 301 Tyr CB . 16916 1 1337 . 1 1 301 301 TYR N N 15 117.895 0.048 . 1 . . . . . 301 Tyr N . 16916 1 1338 . 1 1 302 302 ARG H H 1 8.985 0.004 . 1 . . . . . 302 Arg H . 16916 1 1339 . 1 1 302 302 ARG C C 13 175.525 0.026 . 1 . . . . . 302 Arg C . 16916 1 1340 . 1 1 302 302 ARG CA C 13 56.041 0.037 . 1 . . . . . 302 Arg CA . 16916 1 1341 . 1 1 302 302 ARG CB C 13 29.881 0.059 . 1 . . . . . 302 Arg CB . 16916 1 1342 . 1 1 302 302 ARG N N 15 122.838 0.038 . 1 . . . . . 302 Arg N . 16916 1 1343 . 1 1 303 303 LEU H H 1 8.374 0.006 . 1 . . . . . 303 Leu H . 16916 1 1344 . 1 1 303 303 LEU C C 13 177.986 0.000 . 1 . . . . . 303 Leu C . 16916 1 1345 . 1 1 303 303 LEU CA C 13 53.549 0.013 . 1 . . . . . 303 Leu CA . 16916 1 1346 . 1 1 303 303 LEU CB C 13 45.272 0.059 . 1 . . . . . 303 Leu CB . 16916 1 1347 . 1 1 303 303 LEU N N 15 121.624 0.033 . 1 . . . . . 303 Leu N . 16916 1 1348 . 1 1 304 304 ILE C C 13 176.016 0.000 . 1 . . . . . 304 Ile C . 16916 1 1349 . 1 1 304 304 ILE CA C 13 61.067 0.018 . 1 . . . . . 304 Ile CA . 16916 1 1350 . 1 1 304 304 ILE CB C 13 40.292 0.025 . 1 . . . . . 304 Ile CB . 16916 1 1351 . 1 1 305 305 VAL H H 1 8.705 0.006 . 1 . . . . . 305 Val H . 16916 1 1352 . 1 1 305 305 VAL C C 13 175.984 0.014 . 1 . . . . . 305 Val C . 16916 1 1353 . 1 1 305 305 VAL CA C 13 59.997 0.033 . 1 . . . . . 305 Val CA . 16916 1 1354 . 1 1 305 305 VAL CB C 13 33.525 0.028 . 1 . . . . . 305 Val CB . 16916 1 1355 . 1 1 305 305 VAL N N 15 123.440 0.039 . 1 . . . . . 305 Val N . 16916 1 1356 . 1 1 306 306 SER H H 1 8.791 0.008 . 1 . . . . . 306 Ser H . 16916 1 1357 . 1 1 306 306 SER C C 13 173.620 0.015 . 1 . . . . . 306 Ser C . 16916 1 1358 . 1 1 306 306 SER CA C 13 58.096 0.032 . 1 . . . . . 306 Ser CA . 16916 1 1359 . 1 1 306 306 SER CB C 13 65.025 0.046 . 1 . . . . . 306 Ser CB . 16916 1 1360 . 1 1 306 306 SER N N 15 113.799 0.103 . 1 . . . . . 306 Ser N . 16916 1 1361 . 1 1 307 307 LYS H H 1 9.128 0.006 . 1 . . . . . 307 Lys H . 16916 1 1362 . 1 1 307 307 LYS C C 13 178.212 0.043 . 1 . . . . . 307 Lys C . 16916 1 1363 . 1 1 307 307 LYS CA C 13 56.169 0.018 . 1 . . . . . 307 Lys CA . 16916 1 1364 . 1 1 307 307 LYS CB C 13 32.398 0.037 . 1 . . . . . 307 Lys CB . 16916 1 1365 . 1 1 307 307 LYS N N 15 126.819 0.054 . 1 . . . . . 307 Lys N . 16916 1 1366 . 1 1 308 308 THR H H 1 8.795 0.009 . 1 . . . . . 308 Thr H . 16916 1 1367 . 1 1 308 308 THR C C 13 173.389 0.008 . 1 . . . . . 308 Thr C . 16916 1 1368 . 1 1 308 308 THR CA C 13 61.362 0.046 . 1 . . . . . 308 Thr CA . 16916 1 1369 . 1 1 308 308 THR CB C 13 71.282 0.029 . 1 . . . . . 308 Thr CB . 16916 1 1370 . 1 1 308 308 THR N N 15 112.887 0.056 . 1 . . . . . 308 Thr N . 16916 1 1371 . 1 1 309 309 LYS H H 1 7.917 0.005 . 1 . . . . . 309 Lys H . 16916 1 1372 . 1 1 309 309 LYS C C 13 173.520 0.021 . 1 . . . . . 309 Lys C . 16916 1 1373 . 1 1 309 309 LYS CA C 13 52.123 0.034 . 1 . . . . . 309 Lys CA . 16916 1 1374 . 1 1 309 309 LYS CB C 13 33.945 0.051 . 1 . . . . . 309 Lys CB . 16916 1 1375 . 1 1 309 309 LYS N N 15 121.418 0.048 . 1 . . . . . 309 Lys N . 16916 1 1376 . 1 1 310 310 ASP H H 1 8.430 0.004 . 1 . . . . . 310 Asp H . 16916 1 1377 . 1 1 310 310 ASP C C 13 176.844 0.017 . 1 . . . . . 310 Asp C . 16916 1 1378 . 1 1 310 310 ASP CA C 13 53.163 0.027 . 1 . . . . . 310 Asp CA . 16916 1 1379 . 1 1 310 310 ASP CB C 13 40.417 0.051 . 1 . . . . . 310 Asp CB . 16916 1 1380 . 1 1 310 310 ASP N N 15 126.032 0.036 . 1 . . . . . 310 Asp N . 16916 1 1381 . 1 1 311 311 LEU H H 1 7.336 0.004 . 1 . . . . . 311 Leu H . 16916 1 1382 . 1 1 311 311 LEU C C 13 178.124 0.031 . 1 . . . . . 311 Leu C . 16916 1 1383 . 1 1 311 311 LEU CA C 13 53.268 0.047 . 1 . . . . . 311 Leu CA . 16916 1 1384 . 1 1 311 311 LEU CB C 13 41.119 0.086 . 1 . . . . . 311 Leu CB . 16916 1 1385 . 1 1 311 311 LEU N N 15 127.939 0.032 . 1 . . . . . 311 Leu N . 16916 1 1386 . 1 1 312 312 SER H H 1 8.973 0.005 . 1 . . . . . 312 Ser H . 16916 1 1387 . 1 1 312 312 SER C C 13 175.908 0.019 . 1 . . . . . 312 Ser C . 16916 1 1388 . 1 1 312 312 SER CA C 13 61.156 0.047 . 1 . . . . . 312 Ser CA . 16916 1 1389 . 1 1 312 312 SER CB C 13 63.071 0.086 . 1 . . . . . 312 Ser CB . 16916 1 1390 . 1 1 312 312 SER N N 15 120.069 0.070 . 1 . . . . . 312 Ser N . 16916 1 1391 . 1 1 313 313 GLN H H 1 8.316 0.005 . 1 . . . . . 313 Gln H . 16916 1 1392 . 1 1 313 313 GLN C C 13 176.014 0.010 . 1 . . . . . 313 Gln C . 16916 1 1393 . 1 1 313 313 GLN CA C 13 55.310 0.018 . 1 . . . . . 313 Gln CA . 16916 1 1394 . 1 1 313 313 GLN CB C 13 28.471 0.017 . 1 . . . . . 313 Gln CB . 16916 1 1395 . 1 1 313 313 GLN N N 15 120.323 0.077 . 1 . . . . . 313 Gln N . 16916 1 1396 . 1 1 314 314 ASP H H 1 8.060 0.004 . 1 . . . . . 314 Asp H . 16916 1 1397 . 1 1 314 314 ASP C C 13 176.078 0.058 . 1 . . . . . 314 Asp C . 16916 1 1398 . 1 1 314 314 ASP CA C 13 54.509 0.046 . 1 . . . . . 314 Asp CA . 16916 1 1399 . 1 1 314 314 ASP CB C 13 40.994 0.088 . 1 . . . . . 314 Asp CB . 16916 1 1400 . 1 1 314 314 ASP N N 15 121.816 0.074 . 1 . . . . . 314 Asp N . 16916 1 1401 . 1 1 315 315 ASP H H 1 8.216 0.004 . 1 . . . . . 315 Asp H . 16916 1 1402 . 1 1 315 315 ASP C C 13 176.598 0.027 . 1 . . . . . 315 Asp C . 16916 1 1403 . 1 1 315 315 ASP CA C 13 54.244 0.040 . 1 . . . . . 315 Asp CA . 16916 1 1404 . 1 1 315 315 ASP CB C 13 40.728 0.042 . 1 . . . . . 315 Asp CB . 16916 1 1405 . 1 1 315 315 ASP N N 15 120.959 0.047 . 1 . . . . . 315 Asp N . 16916 1 1406 . 1 1 316 316 CYS H H 1 8.398 0.004 . 1 . . . . . 316 Cys H . 16916 1 1407 . 1 1 316 316 CYS C C 13 173.839 0.019 . 1 . . . . . 316 Cys C . 16916 1 1408 . 1 1 316 316 CYS CA C 13 59.163 0.028 . 1 . . . . . 316 Cys CA . 16916 1 1409 . 1 1 316 316 CYS CB C 13 27.397 0.013 . 1 . . . . . 316 Cys CB . 16916 1 1410 . 1 1 316 316 CYS N N 15 117.938 0.059 . 1 . . . . . 316 Cys N . 16916 1 1411 . 1 1 317 317 CYS H H 1 7.916 0.004 . 1 . . . . . 317 Cys H . 16916 1 1412 . 1 1 317 317 CYS C C 13 178.796 0.012 . 1 . . . . . 317 Cys C . 16916 1 1413 . 1 1 317 317 CYS CA C 13 59.548 0.011 . 1 . . . . . 317 Cys CA . 16916 1 1414 . 1 1 317 317 CYS CB C 13 28.738 0.057 . 1 . . . . . 317 Cys CB . 16916 1 1415 . 1 1 317 317 CYS N N 15 124.418 0.039 . 1 . . . . . 317 Cys N . 16916 1 stop_ save_