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_C 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 1.042 120.642 119.600 -0.000 0.000 2.162 2 M HA 0.086 4.566 4.480 -0.000 0.000 0.273 2 M C 0.449 176.749 176.300 -0.000 0.000 1.189 2 M CA 0.994 56.294 55.300 -0.000 0.000 1.132 2 M CB 0.155 32.755 32.600 -0.000 0.000 1.358 2 M HN 0.831 9.121 8.290 -0.000 0.000 0.430 3 D N -0.524 119.876 120.400 -0.000 0.000 2.177 3 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 3 D C 0.352 176.652 176.300 -0.000 0.000 1.063 3 D CA -0.057 53.943 54.000 -0.000 0.000 0.867 3 D CB 1.366 42.166 40.800 -0.000 0.000 1.168 3 D HN 0.502 8.872 8.370 -0.000 0.000 0.445 4 S N 2.779 118.479 115.700 -0.000 0.000 2.527 4 S HA -0.000 4.470 4.470 -0.000 0.000 0.222 4 S C 0.069 174.669 174.600 -0.000 0.000 0.985 4 S CA -0.185 58.014 58.200 -0.000 0.000 0.921 4 S CB -0.438 62.762 63.200 -0.000 0.000 0.772 4 S HN 0.525 8.835 8.310 -0.000 0.000 0.529 5 N N 2.400 121.100 118.700 -0.000 0.000 2.420 5 N HA 0.191 4.931 4.740 -0.000 0.000 0.262 5 N C -0.673 174.837 175.510 -0.000 0.000 1.144 5 N CA 0.213 53.263 53.050 -0.000 0.000 0.952 5 N CB 1.014 39.501 38.487 -0.000 0.000 1.081 5 N HN 0.057 8.437 8.380 -0.000 0.000 0.480 6 T N 2.640 117.194 114.554 -0.000 0.000 2.867 6 T HA 0.101 4.451 4.350 -0.000 0.000 0.297 6 T C -0.228 174.472 174.700 -0.000 0.000 0.989 6 T CA 0.264 62.364 62.100 -0.000 0.000 1.159 6 T CB 0.024 68.892 68.868 -0.000 0.000 0.928 6 T HN 0.175 8.415 8.240 -0.000 0.000 0.538 7 L N 4.539 125.762 121.223 -0.000 0.000 2.457 7 L HA 0.420 4.760 4.340 -0.000 0.000 0.266 7 L C -0.606 176.264 176.870 -0.000 0.000 0.979 7 L CA -0.243 54.597 54.840 -0.000 0.000 0.857 7 L CB 1.504 43.563 42.059 -0.000 0.000 1.213 7 L HN 0.604 8.834 8.230 -0.000 0.000 0.418 8 E N 4.341 124.541 120.200 -0.000 0.000 2.191 8 E HA 0.531 4.881 4.350 -0.000 0.000 0.274 8 E C -0.661 175.939 176.600 -0.000 0.000 0.948 8 E CA -0.764 55.636 56.400 -0.000 0.000 0.802 8 E CB 2.138 31.838 29.700 -0.000 0.000 1.137 8 E HN 0.511 8.871 8.360 -0.000 0.000 0.397 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