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 1zub_1_B DATA FIRST_RESID 943 DATA SEQUENCE EEGIWA 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 943 E HA 0.000 4.317 4.350 -0.055 0.000 0.291 943 E C 0.000 176.545 176.600 -0.091 0.000 1.382 943 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 943 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 944 E N 0.867 121.004 120.200 -0.105 0.000 2.404 944 E HA 0.304 4.550 4.350 -0.172 0.000 0.264 944 E C -1.139 175.385 176.600 -0.127 0.000 0.946 944 E CA -0.911 55.395 56.400 -0.156 0.000 0.806 944 E CB 2.394 31.965 29.700 -0.216 0.000 1.334 944 E HN 0.035 8.343 8.360 -0.085 0.000 0.429 945 G N -0.332 108.377 108.800 -0.153 0.000 2.892 945 G HA2 0.218 4.133 3.960 -0.075 0.000 0.184 945 G HA3 0.218 4.128 3.960 -0.084 0.000 0.184 945 G C -0.495 174.350 174.900 -0.092 0.000 1.238 945 G CA 0.308 45.348 45.100 -0.099 0.000 0.722 945 G HN 0.386 8.545 8.290 -0.219 0.000 0.777 946 I N -1.118 119.386 120.570 -0.110 0.000 2.894 946 I HA 0.308 4.469 4.170 -0.016 0.000 0.302 946 I C -1.554 174.530 176.117 -0.056 0.000 1.188 946 I CA -1.289 59.985 61.300 -0.044 0.000 1.014 946 I CB 2.213 40.219 38.000 0.010 0.000 1.242 946 I HN -0.270 7.857 8.210 -0.137 0.000 0.430 947 W N 3.098 124.398 121.300 -0.000 0.000 2.331 947 W HA 0.189 4.849 4.660 -0.000 0.000 0.306 947 W C -0.810 175.709 176.519 -0.000 0.000 1.162 947 W CA -0.155 57.190 57.345 -0.000 0.000 1.232 947 W CB 0.724 30.184 29.460 -0.000 0.000 1.235 947 W HN 0.095 8.414 8.180 0.231 0.000 0.479 948 A N 0.000 123.111 122.820 0.485 0.000 2.254 948 A HA 0.000 4.443 4.320 0.205 0.000 0.244 948 A CA 0.000 52.196 52.037 0.264 0.000 0.836 948 A CB 0.000 19.087 19.000 0.144 0.000 0.831 948 A HN 0.000 8.524 8.150 0.624 0.000 0.486