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 1eez_1_F DATA FIRST_RESID 1 DATA SEQUENCE ILSALVGIL 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 1 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 L N 2.205 123.428 121.223 -0.000 0.000 2.492 2 L HA 0.208 4.548 4.340 -0.000 0.000 0.280 2 L C 0.984 177.854 176.870 -0.000 0.000 1.240 2 L CA 0.417 55.257 54.840 -0.000 0.000 0.831 2 L CB 0.768 42.827 42.059 -0.000 0.000 1.100 2 L HN 0.809 9.039 8.230 -0.000 0.000 0.505 3 S N 0.518 116.218 115.700 -0.000 0.000 2.617 3 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 3 S C 0.697 175.297 174.600 -0.000 0.000 1.292 3 S CA -0.015 58.185 58.200 -0.000 0.000 1.010 3 S CB 1.647 64.847 63.200 -0.000 0.000 0.944 3 S HN 0.654 8.964 8.310 -0.000 0.000 0.536 4 A N 2.890 125.710 122.820 -0.000 0.000 2.147 4 A HA 0.298 4.618 4.320 -0.000 0.000 0.211 4 A C 0.872 178.456 177.584 -0.000 0.000 1.160 4 A CA -0.144 51.893 52.037 -0.000 0.000 0.781 4 A CB -0.615 18.385 19.000 -0.000 0.000 0.842 4 A HN 0.875 9.025 8.150 -0.000 0.000 0.475 5 L N 0.378 121.601 121.223 -0.000 0.000 2.558 5 L HA 0.117 4.457 4.340 -0.000 0.000 0.301 5 L C -0.535 176.335 176.870 -0.000 0.000 1.267 5 L CA 1.109 55.949 54.840 -0.000 0.000 0.854 5 L CB 0.581 42.640 42.059 -0.000 0.000 1.103 5 L HN 0.027 8.257 8.230 -0.000 0.000 0.522 6 V N 4.349 124.263 119.914 -0.000 0.000 2.629 6 V HA 0.474 4.594 4.120 -0.000 0.000 0.263 6 V C 0.222 176.316 176.094 -0.000 0.000 0.959 6 V CA 0.107 62.407 62.300 -0.000 0.000 0.869 6 V CB 0.819 32.642 31.823 -0.000 0.000 1.060 6 V HN 0.998 9.188 8.190 -0.000 0.000 0.474 7 G N 5.055 113.855 108.800 -0.000 0.000 2.660 7 G HA2 0.662 4.622 3.960 -0.000 0.000 0.305 7 G HA3 0.662 4.622 3.960 -0.000 0.000 0.305 7 G C -0.622 174.278 174.900 -0.000 0.000 1.329 7 G CA -0.433 44.667 45.100 -0.000 0.000 1.000 7 G HN 0.327 8.617 8.290 -0.000 0.000 0.514 8 I N 2.599 123.169 120.570 -0.000 0.000 2.532 8 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 8 I C 0.648 176.765 176.117 -0.000 0.000 1.014 8 I CA -1.065 60.235 61.300 -0.000 0.000 1.340 8 I CB 0.953 38.953 38.000 -0.000 0.000 1.422 8 I HN 0.135 8.345 8.210 -0.000 0.000 0.528 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502