REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mot_1_A DATA FIRST_RESID 249 DATA SEQUENCE APARVGLGIT TVLTMTTQSS GSRASLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 249 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 249 A C 0.000 177.584 177.584 -0.000 0.000 1.274 249 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 249 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 250 P HA 0.174 4.594 4.420 -0.000 0.000 0.269 250 P C -0.586 176.714 177.300 -0.000 0.000 1.263 250 P CA -0.414 62.686 63.100 -0.000 0.000 0.813 250 P CB -0.042 31.658 31.700 -0.000 0.000 0.868 251 A N 7.297 130.117 122.820 -0.000 0.000 1.902 251 A HA -0.355 3.965 4.320 -0.000 0.000 0.217 251 A C 2.015 179.599 177.584 -0.000 0.000 1.181 251 A CA 2.886 54.923 52.037 -0.000 0.000 0.623 251 A CB -0.165 18.835 19.000 -0.000 0.000 0.818 251 A HN 0.702 8.852 8.150 -0.000 0.000 0.443 252 R N -0.776 119.724 120.500 -0.000 0.000 2.081 252 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 252 R C 2.232 178.532 176.300 -0.000 0.000 1.131 252 R CA 2.731 58.831 56.100 -0.000 0.000 0.960 252 R CB -1.172 29.128 30.300 -0.000 0.000 0.856 252 R HN 0.391 8.661 8.270 -0.000 0.000 0.436 253 V N -1.737 118.177 119.914 -0.000 0.000 2.295 253 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 253 V C 1.894 177.988 176.094 -0.000 0.000 1.049 253 V CA 2.834 65.134 62.300 -0.000 0.000 1.024 253 V CB -0.834 30.989 31.823 -0.000 0.000 0.648 253 V HN -0.273 7.917 8.190 -0.000 0.000 0.447 254 G N -0.656 108.144 108.800 -0.000 0.000 2.446 254 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 254 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 254 G C 1.629 176.529 174.900 -0.000 0.000 1.168 254 G CA 2.289 47.389 45.100 -0.000 0.000 0.771 254 G HN 0.063 8.353 8.290 -0.000 0.000 0.551 255 L N 1.883 123.105 121.223 -0.000 0.000 2.017 255 L HA -0.395 3.945 4.340 -0.000 0.000 0.208 255 L C 2.436 179.305 176.870 -0.000 0.000 1.073 255 L CA 2.518 57.358 54.840 -0.000 0.000 0.745 255 L CB -0.340 41.719 42.059 -0.000 0.000 0.894 255 L HN 0.469 8.592 8.230 -0.000 0.107 0.432 256 G N -0.688 108.112 108.800 -0.000 0.000 2.433 256 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.216 256 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.216 256 G C 1.003 175.903 174.900 -0.000 0.000 1.186 256 G CA 2.404 47.504 45.100 -0.000 0.000 0.779 256 G HN 0.232 8.415 8.290 -0.000 0.107 0.543 257 I N -1.208 119.362 120.570 -0.000 0.000 2.286 257 I HA -0.345 3.825 4.170 -0.000 0.000 0.248 257 I C 1.616 177.733 176.117 -0.000 0.000 1.115 257 I CA 3.271 64.571 61.300 -0.000 0.000 1.392 257 I CB -0.680 37.320 38.000 -0.000 0.000 1.065 257 I HN 0.387 8.597 8.210 -0.000 0.000 0.418 258 T N 3.545 118.099 114.554 -0.000 0.000 2.746 258 T HA -0.380 3.970 4.350 -0.000 0.000 0.267 258 T C 2.219 176.919 174.700 -0.000 0.000 1.039 258 T CA 5.468 67.568 62.100 -0.000 0.000 1.142 258 T CB -0.437 68.431 68.868 -0.000 0.000 0.866 258 T HN 0.140 8.380 8.240 -0.000 0.000 0.444 259 T N 5.159 119.713 114.554 -0.000 0.000 2.708 259 T HA -0.401 3.949 4.350 -0.000 0.000 0.266 259 T C 1.781 176.481 174.700 -0.000 0.000 1.037 259 T CA 5.541 67.641 62.100 -0.000 0.000 1.146 259 T CB -0.179 68.689 68.868 -0.000 0.000 0.865 259 T HN 0.091 8.153 8.240 -0.000 0.178 0.435 260 V N 1.936 121.850 119.914 -0.000 0.000 2.287 260 V HA -0.404 3.716 4.120 -0.000 0.000 0.248 260 V C 1.625 177.719 176.094 -0.000 0.000 1.053 260 V CA 3.879 66.179 62.300 -0.000 0.000 1.027 260 V CB -0.934 30.889 31.823 -0.000 0.000 0.646 260 V HN 0.206 8.396 8.190 -0.000 0.000 0.447 261 L N -1.480 119.743 121.223 -0.000 0.000 2.042 261 L HA -0.341 3.999 4.340 -0.000 0.000 0.210 261 L C 1.462 178.332 176.870 -0.000 0.000 1.076 261 L CA 3.369 58.209 54.840 -0.000 0.000 0.749 261 L CB -0.653 41.406 42.059 -0.000 0.000 0.893 261 L HN 0.443 8.561 8.230 -0.000 0.112 0.432 262 T N -0.459 114.094 114.554 -0.000 0.000 2.708 262 T HA -0.364 3.986 4.350 -0.000 0.000 0.266 262 T C 1.819 176.519 174.700 -0.000 0.000 1.037 262 T CA 4.254 66.354 62.100 -0.000 0.000 1.146 262 T CB 0.099 68.967 68.868 -0.000 0.000 0.865 262 T HN -0.168 7.878 8.240 -0.000 0.193 0.435 263 M N -1.431 118.169 119.600 -0.000 0.000 2.086 263 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 263 M C 2.134 178.434 176.300 -0.000 0.000 1.067 263 M CA 0.975 56.275 55.300 -0.000 0.000 1.116 263 M CB -0.552 32.048 32.600 -0.000 0.000 1.348 263 M HN 0.167 8.350 8.290 -0.000 0.107 0.407 264 T N 0.035 114.589 114.554 -0.000 0.000 4.029 264 T HA -0.049 4.301 4.350 -0.000 0.000 0.226 264 T C 0.228 174.928 174.700 -0.000 0.000 0.838 264 T CA 0.524 62.624 62.100 -0.000 0.000 0.907 264 T CB -1.432 67.436 68.868 -0.000 0.000 1.296 264 T HN -0.069 8.171 8.240 -0.000 0.000 0.711 265 T N 2.165 116.719 114.554 -0.000 0.000 2.708 265 T HA -0.292 4.058 4.350 -0.000 0.000 0.266 265 T C 1.678 176.378 174.700 -0.000 0.000 1.037 265 T CA 2.986 65.086 62.100 -0.000 0.000 1.146 265 T CB 0.245 69.113 68.868 -0.000 0.000 0.865 265 T HN -0.000 8.146 8.240 -0.000 0.094 0.435 266 Q N -2.410 117.390 119.800 -0.000 0.000 2.384 266 Q HA -0.404 3.936 4.340 -0.000 0.000 0.179 266 Q C 0.608 176.608 176.000 -0.000 0.000 2.853 266 Q CA 2.315 58.118 55.803 -0.000 0.000 0.358 266 Q CB -1.678 27.060 28.738 -0.000 0.000 0.345 266 Q HN 0.452 8.722 8.270 -0.000 0.000 0.478 267 S N -0.757 114.943 115.700 -0.000 0.000 2.447 267 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 267 S C 0.259 174.859 174.600 -0.000 0.000 1.006 267 S CA 1.123 59.323 58.200 -0.000 0.000 0.957 267 S CB 0.484 63.684 63.200 -0.000 0.000 0.773 267 S HN 0.024 8.216 8.310 -0.000 0.118 0.507 268 S N -0.573 115.127 115.700 -0.000 0.000 3.858 268 S HA -0.180 4.290 4.470 -0.000 0.000 0.356 268 S C -0.573 174.027 174.600 -0.000 0.000 1.013 268 S CA 1.214 59.414 58.200 -0.000 0.000 1.083 268 S CB -1.246 61.954 63.200 -0.000 0.000 0.883 268 S HN -0.490 7.781 8.310 -0.000 0.040 0.475 269 G N 0.016 108.816 108.800 -0.000 0.000 4.988 269 G HA2 0.156 4.116 3.960 -0.000 0.000 0.227 269 G HA3 0.156 4.116 3.960 -0.000 0.000 0.227 269 G C -0.364 174.536 174.900 -0.000 0.000 0.955 269 G CA 0.091 45.191 45.100 -0.000 0.000 0.784 269 G HN -0.614 7.676 8.290 -0.000 0.000 0.537 270 S N -1.241 114.459 115.700 -0.000 0.000 1.706 270 S HA -0.459 4.011 4.470 -0.000 0.000 0.229 270 S C -0.167 174.433 174.600 -0.000 0.000 0.861 270 S CA 2.143 60.343 58.200 -0.000 0.000 1.488 270 S CB -0.178 63.023 63.200 -0.000 0.000 1.943 270 S HN 0.265 8.575 8.310 -0.000 0.000 0.533 271 R N 1.499 121.999 120.500 -0.000 0.000 2.500 271 R HA 0.153 4.493 4.340 -0.000 0.000 0.275 271 R C 0.130 176.430 176.300 -0.000 0.000 1.051 271 R CA -0.700 55.400 56.100 -0.000 0.000 1.088 271 R CB 0.845 31.145 30.300 -0.000 0.000 1.063 271 R HN -0.143 8.029 8.270 -0.000 0.098 0.511 272 A N 3.765 126.585 122.820 -0.000 0.000 3.894 272 A HA -0.036 4.307 4.320 -0.000 -0.024 0.155 272 A C 0.742 178.326 177.584 -0.000 0.000 1.539 272 A CA 1.461 53.498 52.037 -0.000 0.000 1.073 272 A CB -0.040 18.960 19.000 -0.000 0.000 1.250 272 A HN 0.400 8.550 8.150 -0.000 0.000 0.538 273 S N -0.685 115.015 115.700 -0.000 0.000 3.456 273 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 273 S C -0.485 174.115 174.600 -0.000 0.000 1.416 273 S CA 1.051 59.251 58.200 -0.000 0.000 1.197 273 S CB -1.490 61.710 63.200 -0.000 0.000 1.201 273 S HN 0.188 8.498 8.310 -0.000 0.000 0.479 274 L N 1.956 123.179 121.223 -0.000 0.000 3.083 274 L HA 0.530 4.870 4.340 -0.000 0.000 0.286 274 L C -2.452 174.418 176.870 -0.000 0.000 1.307 274 L CA -2.474 52.366 54.840 -0.000 0.000 0.897 274 L CB 0.497 42.556 42.059 -0.000 0.000 1.306 274 L HN -0.035 8.086 8.230 -0.000 0.108 0.569 275 P HA -0.010 4.410 4.420 -0.000 0.000 0.238 275 P C -1.506 175.794 177.300 -0.000 0.000 1.649 275 P CA 0.436 63.536 63.100 -0.000 0.000 0.960 275 P CB -2.187 29.513 31.700 -0.000 0.000 1.911 276 K N 0.000 120.400 120.400 -0.000 0.000 2.780 276 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 276 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 276 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 276 K HN 0.000 8.168 8.250 -0.000 0.082 0.543