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 3f4z_1_C DATA FIRST_RESID 2 DATA SEQUENCE TWEXWDXAIA XYAXRIEXLI XAAQXQQXKN EXALXEL 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 T HA 0.000 4.366 4.350 0.027 0.000 0.228 2 T C 0.000 174.853 174.700 0.254 0.000 1.109 2 T CA 0.000 62.175 62.100 0.125 0.000 1.349 2 T CB 0.000 68.947 68.868 0.131 0.000 0.612 3 W N 3.983 125.363 121.300 0.134 0.000 2.444 3 W HA -0.075 4.752 4.660 0.279 0.000 0.308 3 W C -0.922 175.685 176.519 0.146 0.000 1.183 3 W CA 0.682 58.135 57.345 0.180 0.000 1.340 3 W CB -0.069 29.461 29.460 0.116 0.000 1.138 3 W HN -0.090 8.349 8.180 0.431 0.000 0.510 10 I N 0.652 121.416 120.570 0.324 0.000 2.286 10 I HA -0.174 4.272 4.170 0.461 0.000 0.245 10 I C 0.153 176.407 176.117 0.228 0.000 1.104 10 I CA 0.500 61.996 61.300 0.326 0.000 1.397 10 I CB -0.218 37.921 38.000 0.232 0.000 1.072 10 I HN -0.018 8.376 8.210 0.306 0.000 0.417 17 I N 1.434 122.047 120.570 0.072 0.000 2.339 17 I HA -0.273 3.932 4.170 0.058 0.000 0.245 17 I C -0.168 175.973 176.117 0.041 0.000 1.096 17 I CA 2.513 63.849 61.300 0.060 0.000 1.408 17 I CB 0.818 38.859 38.000 0.068 0.000 1.092 17 I HN -0.187 8.074 8.210 0.085 0.000 0.423 24 A N 1.319 124.144 122.820 0.009 0.000 1.897 24 A HA -0.119 4.205 4.320 0.008 0.000 0.215 24 A C 0.333 177.921 177.584 0.007 0.000 1.181 24 A CA 1.153 53.196 52.037 0.009 0.000 0.620 24 A CB 0.496 19.501 19.000 0.009 0.000 0.821 24 A HN 0.010 8.166 8.150 0.011 0.000 0.443 31 N N 1.443 120.145 118.700 0.003 0.000 2.171 31 N HA -0.092 4.649 4.740 0.003 0.000 0.184 31 N C 0.450 175.962 175.510 0.003 0.000 1.021 31 N CA 1.512 54.564 53.050 0.003 0.000 0.854 31 N CB 0.708 39.197 38.487 0.003 0.000 0.994 31 N HN 0.043 8.425 8.380 0.003 0.000 0.426 38 L N 0.000 121.224 121.223 0.001 0.000 2.949 38 L HA 0.000 4.341 4.340 0.001 0.000 0.249 38 L CA 0.000 54.841 54.840 0.001 0.000 0.813 38 L CB 0.000 42.060 42.059 0.001 0.000 0.961 38 L HN 0.000 8.231 8.230 0.001 0.000 0.502