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 2jh6_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEID 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.154 109.963 108.800 0.015 0.000 2.155 2 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.257 2 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.257 2 G C -0.391 174.523 174.900 0.024 0.000 0.983 2 G CA 0.686 45.796 45.100 0.016 0.000 0.676 2 G HN 1.376 nan 8.290 nan 0.000 0.528 3 L N 0.494 121.735 121.223 0.030 0.000 2.298 3 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 3 L C 0.716 177.620 176.870 0.057 0.000 1.013 3 L CA -0.930 53.935 54.840 0.042 0.000 0.824 3 L CB 1.439 43.518 42.059 0.032 0.000 1.221 3 L HN 0.067 nan 8.230 nan 0.000 0.418 4 R N 3.750 124.306 120.500 0.092 0.000 2.265 4 R HA 0.226 4.566 4.340 -0.000 0.000 0.314 4 R C -1.664 174.696 176.300 0.099 0.000 1.053 4 R CA -1.619 54.557 56.100 0.127 0.000 0.931 4 R CB 0.964 31.410 30.300 0.243 0.000 1.024 4 R HN 0.302 nan 8.270 nan 0.000 0.457 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.614 177.884 177.300 -0.051 0.000 1.150 5 P CA 1.341 64.444 63.100 0.006 0.000 0.843 5 P CB 0.232 31.931 31.700 -0.001 0.000 0.787 6 L N -4.065 117.100 121.223 -0.096 0.000 2.591 6 L HA 0.114 4.454 4.340 -0.000 0.000 0.228 6 L C 1.167 177.581 176.870 -0.760 0.000 1.133 6 L CA 0.402 55.009 54.840 -0.389 0.000 0.880 6 L CB -0.191 41.595 42.059 -0.454 0.000 1.033 6 L HN -0.028 nan 8.230 nan 0.000 0.450 7 F N -1.035 118.915 119.950 -0.000 0.000 1.997 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.217 7 F C 2.069 177.869 175.800 -0.000 0.000 1.228 7 F CA -0.390 57.610 58.000 -0.000 0.000 1.297 7 F CB -0.204 38.796 39.000 -0.000 0.000 1.821 7 F HN -0.322 nan 8.300 nan 0.000 0.270 8 E N 1.131 121.456 120.200 0.208 0.000 2.097 8 E HA -0.238 4.111 4.350 -0.000 0.000 0.196 8 E C 1.806 178.442 176.600 0.059 0.000 1.000 8 E CA 1.630 58.094 56.400 0.107 0.000 0.804 8 E CB -0.266 29.482 29.700 0.081 0.000 0.740 8 E HN 0.202 nan 8.360 nan 0.000 0.454 9 K N 0.570 120.998 120.400 0.046 0.000 2.147 9 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 9 K C 1.089 177.690 176.600 0.001 0.000 1.049 9 K CA 1.190 57.487 56.287 0.018 0.000 0.936 9 K CB 0.093 32.599 32.500 0.010 0.000 0.722 9 K HN -0.017 nan 8.250 nan 0.000 0.446 10 K N -0.079 120.313 120.400 -0.013 0.000 2.372 10 K HA 0.061 4.380 4.320 -0.000 0.000 0.200 10 K C 0.161 176.755 176.600 -0.010 0.000 1.022 10 K CA 0.130 56.400 56.287 -0.029 0.000 1.125 10 K CB 0.727 33.181 32.500 -0.077 0.000 0.855 10 K HN 0.021 nan 8.250 nan 0.000 0.524 11 S N 1.166 116.877 115.700 0.018 0.000 3.631 11 S HA -0.151 4.319 4.470 -0.000 0.000 0.366 11 S C -0.210 174.416 174.600 0.044 0.000 0.993 11 S CA 0.244 58.464 58.200 0.034 0.000 1.167 11 S CB -1.287 61.925 63.200 0.021 0.000 0.909 11 S HN 0.262 nan 8.310 nan 0.000 0.478 12 L N 1.075 122.338 121.223 0.067 0.000 2.334 12 L HA 0.651 4.991 4.340 -0.000 0.000 0.273 12 L C 0.754 177.788 176.870 0.274 0.000 1.013 12 L CA -0.887 54.019 54.840 0.109 0.000 0.816 12 L CB 1.551 43.613 42.059 0.004 0.000 1.278 12 L HN 0.359 nan 8.230 nan 0.000 0.431 13 E N 1.187 121.534 120.200 0.244 0.000 2.568 13 E HA 0.401 4.751 4.350 -0.000 0.000 0.242 13 E C 0.334 177.055 176.600 0.201 0.000 0.945 13 E CA -0.603 55.914 56.400 0.195 0.000 0.918 13 E CB 2.080 31.828 29.700 0.079 0.000 1.386 13 E HN 0.646 nan 8.360 nan 0.000 0.426 14 I N -3.315 117.253 120.570 -0.004 0.000 4.774 14 I HA 0.299 4.469 4.170 -0.000 0.000 0.330 14 I C 0.003 176.118 176.117 -0.003 0.000 1.287 14 I CA -0.263 61.035 61.300 -0.003 0.000 1.311 14 I CB 0.668 38.666 38.000 -0.003 0.000 1.315 14 I HN 0.078 nan 8.210 nan 0.000 0.459 15 D N 0.000 120.398 120.400 -0.003 0.000 6.856 15 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 15 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 15 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683