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 2x4s_1_F DATA FIRST_RESID 1 DATA SEQUENCE AMDSNTLEL 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 M N 1.767 121.367 119.600 -0.000 0.000 2.206 2 M HA 0.039 4.519 4.480 -0.000 0.000 0.288 2 M C 0.549 176.849 176.300 -0.000 0.000 1.126 2 M CA 0.627 55.927 55.300 -0.000 0.000 1.152 2 M CB 0.241 32.841 32.600 -0.000 0.000 1.383 2 M HN 0.851 9.141 8.290 -0.000 0.000 0.437 3 D N 0.407 120.807 120.400 -0.000 0.000 2.358 3 D HA 0.049 4.689 4.640 -0.000 0.000 0.244 3 D C -1.021 175.279 176.300 -0.000 0.000 1.163 3 D CA 0.174 54.174 54.000 -0.000 0.000 0.945 3 D CB 1.191 41.991 40.800 -0.000 0.000 1.152 3 D HN 0.523 8.893 8.370 -0.000 0.000 0.451 4 S N 1.768 117.468 115.700 -0.000 0.000 2.312 4 S HA 0.316 4.786 4.470 -0.000 0.000 0.211 4 S C -1.147 173.453 174.600 -0.000 0.000 1.315 4 S CA -0.605 57.595 58.200 -0.000 0.000 1.267 4 S CB -0.968 62.232 63.200 -0.000 0.000 1.072 4 S HN 0.470 8.780 8.310 -0.000 0.000 0.490 5 N N -0.541 118.159 118.700 -0.000 0.000 2.504 5 N HA 0.274 5.014 4.740 -0.000 0.000 0.268 5 N C 0.245 175.755 175.510 -0.000 0.000 1.184 5 N CA -0.820 52.230 53.050 -0.000 0.000 0.875 5 N CB 1.459 39.946 38.487 -0.000 0.000 1.630 5 N HN -0.035 8.345 8.380 -0.000 0.000 0.486 6 T N 0.566 115.120 114.554 -0.000 0.000 2.571 6 T HA 0.020 4.370 4.350 -0.000 0.000 0.255 6 T C -0.025 174.675 174.700 -0.000 0.000 1.100 6 T CA 0.752 62.852 62.100 -0.000 0.000 1.199 6 T CB -0.252 68.616 68.868 -0.000 0.000 0.870 6 T HN 0.434 8.674 8.240 -0.000 0.000 0.399 7 L N 1.308 122.531 121.223 -0.000 0.000 3.453 7 L HA -0.088 4.252 4.340 -0.000 0.000 0.650 7 L C -0.048 176.822 176.870 -0.000 0.000 1.276 7 L CA -0.298 54.542 54.840 -0.000 0.000 1.063 7 L CB -2.239 39.820 42.059 -0.000 0.000 1.664 7 L HN 0.470 8.700 8.230 -0.000 0.000 0.878 8 E N 1.082 121.282 120.200 -0.000 0.000 2.384 8 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 8 E C 0.504 177.104 176.600 -0.000 0.000 1.012 8 E CA -0.267 56.133 56.400 -0.000 0.000 0.901 8 E CB 0.610 30.310 29.700 -0.000 0.000 0.967 8 E HN 0.385 8.745 8.360 -0.000 0.000 0.435 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