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 1cdm_1_B DATA FIRST_RESID 293 DATA SEQUENCE FNARRKLKGA ILTTMLAT 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 293 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 293 F C 0.000 175.800 175.800 -0.000 0.000 0.967 293 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 293 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 294 N N 4.805 123.150 118.700 -0.592 0.000 2.558 294 N HA 0.487 5.227 4.740 0.000 0.000 0.242 294 N C 0.549 175.615 175.510 -0.740 0.000 0.979 294 N CA 0.680 53.464 53.050 -0.442 0.000 0.931 294 N CB 1.964 40.300 38.487 -0.252 0.000 1.122 294 N HN 0.871 nan 8.380 nan 0.000 0.508 295 A N 4.295 126.794 122.820 -0.534 0.000 1.851 295 A HA -0.203 4.117 4.320 0.000 0.000 0.216 295 A C 2.080 179.550 177.584 -0.190 0.000 1.195 295 A CA 1.541 53.397 52.037 -0.301 0.000 0.622 295 A CB -0.442 18.615 19.000 0.095 0.000 0.831 295 A HN 0.777 nan 8.150 nan 0.000 0.444 296 R N -1.164 119.264 120.500 -0.120 0.000 2.159 296 R HA -0.174 4.166 4.340 0.000 0.000 0.237 296 R C 2.250 178.492 176.300 -0.096 0.000 1.131 296 R CA 1.742 57.795 56.100 -0.078 0.000 0.982 296 R CB -0.172 30.096 30.300 -0.052 0.000 0.868 296 R HN 0.376 nan 8.270 nan 0.000 0.453 297 R N 0.799 121.212 120.500 -0.144 0.000 2.057 297 R HA 0.031 4.371 4.340 0.000 0.000 0.229 297 R C 1.941 178.165 176.300 -0.127 0.000 1.136 297 R CA 1.505 57.528 56.100 -0.128 0.000 0.952 297 R CB -0.181 30.029 30.300 -0.150 0.000 0.848 297 R HN 0.039 nan 8.270 nan 0.000 0.430 298 K N 0.153 120.435 120.400 -0.195 0.000 2.097 298 K HA -0.135 4.185 4.320 0.000 0.000 0.206 298 K C 1.888 178.453 176.600 -0.059 0.000 1.049 298 K CA 1.214 57.418 56.287 -0.139 0.000 0.933 298 K CB -0.364 32.010 32.500 -0.209 0.000 0.717 298 K HN 0.141 nan 8.250 nan 0.000 0.442 299 L N 1.672 122.863 121.223 -0.053 0.000 2.044 299 L HA -0.111 4.229 4.340 0.000 0.000 0.205 299 L C 1.894 178.754 176.870 -0.016 0.000 1.075 299 L CA 1.810 56.642 54.840 -0.013 0.000 0.747 299 L CB -0.276 41.782 42.059 -0.002 0.000 0.903 299 L HN -0.043 nan 8.230 nan 0.000 0.435 300 K N -0.575 119.808 120.400 -0.029 0.000 2.148 300 K HA -0.033 4.287 4.320 0.000 0.000 0.204 300 K C 1.969 178.557 176.600 -0.021 0.000 1.050 300 K CA 0.991 57.264 56.287 -0.023 0.000 0.942 300 K CB -0.539 31.945 32.500 -0.027 0.000 0.724 300 K HN 0.555 nan 8.250 nan 0.000 0.446 301 G N 1.196 109.979 108.800 -0.028 0.000 2.402 301 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 301 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 301 G C 1.611 176.503 174.900 -0.012 0.000 1.162 301 G CA 0.852 45.938 45.100 -0.022 0.000 0.777 301 G HN 0.335 nan 8.290 nan 0.000 0.539 302 A N 0.576 123.391 122.820 -0.008 0.000 1.930 302 A HA 0.131 4.451 4.320 0.000 0.000 0.217 302 A C 2.371 179.955 177.584 0.000 0.000 1.175 302 A CA 1.052 53.089 52.037 0.000 0.000 0.627 302 A CB -0.294 18.711 19.000 0.008 0.000 0.815 302 A HN 0.371 nan 8.150 nan 0.000 0.443 303 I N -0.750 119.819 120.570 -0.002 0.000 2.315 303 I HA -0.196 3.974 4.170 0.000 0.000 0.248 303 I C 2.187 178.302 176.117 -0.003 0.000 1.117 303 I CA 0.585 61.884 61.300 -0.001 0.000 1.404 303 I CB -0.209 37.790 38.000 -0.002 0.000 1.071 303 I HN 0.207 nan 8.210 nan 0.000 0.419 304 L N 0.355 121.574 121.223 -0.005 0.000 2.017 304 L HA -0.177 4.163 4.340 0.000 0.000 0.208 304 L C 2.637 179.505 176.870 -0.004 0.000 1.073 304 L CA 2.038 56.874 54.840 -0.006 0.000 0.745 304 L CB -1.491 40.563 42.059 -0.008 0.000 0.894 304 L HN 0.218 nan 8.230 nan 0.000 0.432 305 T N -1.146 113.406 114.554 -0.003 0.000 2.684 305 T HA -0.204 4.146 4.350 0.000 0.000 0.267 305 T C 1.809 176.509 174.700 -0.000 0.000 1.036 305 T CA 2.056 64.156 62.100 -0.001 0.000 1.148 305 T CB -0.474 68.394 68.868 -0.000 0.000 0.863 305 T HN 0.593 nan 8.240 nan 0.000 0.436 306 T N 0.106 114.660 114.554 0.001 0.000 2.867 306 T HA 0.044 4.394 4.350 0.000 0.000 0.268 306 T C 1.999 176.700 174.700 0.001 0.000 1.057 306 T CA 0.860 62.961 62.100 0.002 0.000 1.136 306 T CB -0.449 68.421 68.868 0.003 0.000 0.874 306 T HN 0.238 nan 8.240 nan 0.000 0.466 307 M N 0.065 119.665 119.600 -0.000 0.000 2.229 307 M HA 0.179 4.660 4.480 0.000 0.000 0.264 307 M C 1.926 178.226 176.300 -0.001 0.000 1.063 307 M CA 1.303 56.602 55.300 -0.001 0.000 1.114 307 M CB -0.178 32.421 32.600 -0.002 0.000 1.387 307 M HN 0.291 nan 8.290 nan 0.000 0.420 308 L N -1.078 120.145 121.223 -0.001 0.000 2.127 308 L HA 0.009 4.349 4.340 0.000 0.000 0.203 308 L C 2.634 179.504 176.870 -0.000 0.000 1.080 308 L CA 0.808 55.647 54.840 -0.001 0.000 0.768 308 L CB -0.767 41.291 42.059 -0.002 0.000 0.924 308 L HN 0.257 nan 8.230 nan 0.000 0.444 309 A N -0.039 122.781 122.820 0.000 0.000 1.978 309 A HA -0.114 4.206 4.320 0.000 0.000 0.220 309 A C 1.551 179.135 177.584 0.001 0.000 1.170 309 A CA 1.685 53.722 52.037 0.001 0.000 0.636 309 A CB -1.070 17.931 19.000 0.001 0.000 0.810 309 A HN 0.502 nan 8.150 nan 0.000 0.448 310 T N 0.000 114.554 114.554 0.001 0.000 0.000 310 T HA 0.000 4.350 4.350 0.000 0.000 0.000 310 T CA 0.000 62.100 62.100 0.001 0.000 0.000 310 T CB 0.000 68.868 68.868 0.001 0.000 0.000 310 T HN 0.000 nan 8.240 nan 0.000 0.000