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 3kpr_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEYLKAWTF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.643 176.600 0.072 0.000 1.382 1 E CA 0.000 56.427 56.400 0.046 0.000 0.976 1 E CB 0.000 29.727 29.700 0.044 0.000 0.812 2 E N 0.860 121.101 120.200 0.068 0.000 2.359 2 E HA 0.405 4.757 4.350 0.003 0.000 0.255 2 E C -0.845 175.852 176.600 0.161 0.000 1.191 2 E CA -0.422 56.031 56.400 0.088 0.000 0.952 2 E CB 0.981 30.689 29.700 0.013 0.000 1.152 2 E HN 0.455 nan 8.360 nan 0.000 0.496 3 Y N -1.540 118.767 120.300 0.011 0.000 2.581 3 Y HA 0.502 5.053 4.550 0.002 0.000 0.345 3 Y C -1.377 174.526 175.900 0.004 0.000 1.036 3 Y CA -1.492 56.613 58.100 0.009 0.000 1.042 3 Y CB 0.704 39.176 38.460 0.019 0.000 1.289 3 Y HN 0.291 nan 8.280 nan 0.000 0.471 4 L N 3.916 125.077 121.223 -0.104 0.000 2.313 4 L HA 0.405 4.746 4.340 0.003 0.000 0.282 4 L C -0.359 176.343 176.870 -0.280 0.000 1.092 4 L CA -0.230 54.480 54.840 -0.216 0.000 0.831 4 L CB 0.552 42.553 42.059 -0.097 0.000 1.159 4 L HN 0.766 nan 8.230 nan 0.000 0.442 5 K N 4.436 124.604 120.400 -0.387 0.000 2.347 5 K HA 0.506 4.827 4.320 0.003 0.000 0.262 5 K C 0.345 176.854 176.600 -0.152 0.000 1.052 5 K CA 0.009 56.182 56.287 -0.189 0.000 0.946 5 K CB 1.152 33.564 32.500 -0.148 0.000 1.220 5 K HN 0.791 nan 8.250 nan 0.000 0.450 6 A N 4.467 127.125 122.820 -0.269 0.000 2.178 6 A HA 0.061 4.382 4.320 0.003 0.000 0.211 6 A C -0.239 177.220 177.584 -0.208 0.000 1.157 6 A CA -0.383 51.486 52.037 -0.281 0.000 0.780 6 A CB -0.163 18.613 19.000 -0.372 0.000 0.828 6 A HN 0.764 nan 8.150 nan 0.000 0.476 7 W N 1.363 122.683 121.300 0.033 0.000 2.193 7 W HA 0.356 5.017 4.660 0.001 0.000 0.338 7 W C 0.992 177.554 176.519 0.071 0.000 1.310 7 W CA 0.385 57.765 57.345 0.058 0.000 1.243 7 W CB 0.548 30.057 29.460 0.080 0.000 1.165 7 W HN 0.272 nan 8.180 nan 0.000 0.566 8 T N -1.083 113.689 114.554 0.362 0.000 2.762 8 T HA 0.560 4.912 4.350 0.003 0.000 0.272 8 T C -0.175 174.791 174.700 0.442 0.000 0.982 8 T CA -1.026 61.228 62.100 0.257 0.000 1.013 8 T CB 0.911 69.841 68.868 0.104 0.000 1.309 8 T HN 0.065 nan 8.240 nan 0.000 0.572 9 F N 0.000 119.994 119.950 0.073 0.000 2.286 9 F HA 0.000 4.528 4.527 0.002 0.000 0.279 9 F CA 0.000 58.030 58.000 0.050 0.000 1.383 9 F CB 0.000 39.020 39.000 0.034 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574