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 2zok_1_J DATA FIRST_RESID 2 DATA SEQUENCE SLWNGPHL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.539 174.600 -0.102 0.000 1.055 2 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 2 S CB 0.000 63.117 63.200 -0.138 0.000 0.593 3 L N -2.426 118.736 121.223 -0.102 0.000 2.301 3 L HA 0.939 5.279 4.340 0.000 0.000 0.264 3 L C -1.706 175.105 176.870 -0.099 0.000 1.016 3 L CA -1.110 53.700 54.840 -0.049 0.000 0.821 3 L CB 1.119 43.193 42.059 0.024 0.000 1.346 3 L HN 0.815 nan 8.230 nan 0.000 0.429 4 W N 1.248 122.546 121.300 -0.003 0.000 2.331 4 W HA 0.449 5.109 4.660 0.000 0.000 0.306 4 W C 0.094 176.607 176.519 -0.010 0.000 1.162 4 W CA -0.162 57.180 57.345 -0.005 0.000 1.232 4 W CB 0.869 30.323 29.460 -0.009 0.000 1.235 4 W HN 0.465 nan 8.180 nan 0.000 0.479 5 N N 1.403 120.227 118.700 0.206 0.000 2.444 5 N HA 0.262 5.002 4.740 0.000 0.000 0.255 5 N C 0.616 176.179 175.510 0.088 0.000 1.255 5 N CA 0.298 53.420 53.050 0.120 0.000 0.933 5 N CB 0.905 39.444 38.487 0.088 0.000 1.143 5 N HN 0.602 nan 8.380 nan 0.000 0.453 6 G N 0.415 109.226 108.800 0.019 0.000 2.992 6 G HA2 0.253 4.214 3.960 0.000 0.000 0.201 6 G HA3 0.253 4.214 3.960 0.000 0.000 0.201 6 G C -1.959 172.853 174.900 -0.147 0.000 2.057 6 G CA -0.066 45.005 45.100 -0.049 0.000 0.800 6 G HN 0.445 nan 8.290 nan 0.000 0.700 7 P HA 0.216 nan 4.420 nan 0.000 0.266 7 P C -0.590 176.641 177.300 -0.114 0.000 1.195 7 P CA 0.308 63.319 63.100 -0.148 0.000 0.768 7 P CB 0.276 31.944 31.700 -0.054 0.000 0.838 8 H N -0.025 119.059 119.070 0.022 0.000 2.603 8 H HA 0.186 4.742 4.556 0.000 0.000 0.370 8 H C 0.876 176.214 175.328 0.017 0.000 1.225 8 H CA -0.813 55.249 56.048 0.022 0.000 1.410 8 H CB 0.255 30.029 29.762 0.020 0.000 1.495 8 H HN 0.260 nan 8.280 nan 0.000 0.602 9 L N 0.000 121.319 121.223 0.160 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.891 54.840 0.085 0.000 0.813 9 L CB 0.000 42.093 42.059 0.056 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502