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 2c8w_1_A DATA FIRST_RESID -3 DATA SEQUENCE GEADCGLRPL FEKKSLEI 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.902 174.900 0.004 0.000 0.946 -3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 -2 E N 1.360 121.563 120.200 0.004 0.000 2.376 -2 E HA 0.418 4.768 4.350 -0.000 0.000 0.266 -2 E C 1.697 178.300 176.600 0.005 0.000 1.009 -2 E CA 0.334 56.737 56.400 0.005 0.000 0.902 -2 E CB 1.149 30.852 29.700 0.005 0.000 0.972 -2 E HN 0.729 nan 8.360 nan 0.000 0.439 -1 A N 4.622 127.445 122.820 0.005 0.000 1.906 -1 A HA -0.285 4.034 4.320 -0.000 0.000 0.222 -1 A C 1.681 179.269 177.584 0.007 0.000 1.282 -1 A CA 2.487 54.528 52.037 0.005 0.000 0.675 -1 A CB -0.404 18.599 19.000 0.005 0.000 0.838 -1 A HN 0.779 nan 8.150 nan 0.000 0.469 0 D N -1.478 118.927 120.400 0.008 0.000 2.368 0 D HA 0.140 4.780 4.640 -0.000 0.000 0.218 0 D C 0.581 176.888 176.300 0.012 0.000 1.112 0 D CA 0.242 54.248 54.000 0.010 0.000 0.834 0 D CB -0.484 40.322 40.800 0.010 0.000 0.953 0 D HN 0.644 nan 8.370 nan 0.000 0.505 1 C N -1.081 118.225 119.300 0.011 0.000 2.657 1 C HA 0.587 5.046 4.460 -0.000 0.000 0.420 1 C C 1.888 176.885 174.990 0.013 0.000 1.323 1 C CA 0.154 59.179 59.018 0.011 0.000 1.894 1 C CB -0.001 27.744 27.740 0.008 0.000 2.681 1 C HN 0.535 nan 8.230 nan 0.000 0.613 2 G N 2.576 111.386 108.800 0.015 0.000 2.162 2 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.260 2 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.260 2 G C -0.285 174.629 174.900 0.024 0.000 0.976 2 G CA 0.454 45.563 45.100 0.015 0.000 0.655 2 G HN 1.006 nan 8.290 nan 0.000 0.533 3 L N 0.878 122.119 121.223 0.030 0.000 2.294 3 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 3 L C 0.744 177.647 176.870 0.055 0.000 1.015 3 L CA -0.916 53.949 54.840 0.041 0.000 0.831 3 L CB 1.307 43.385 42.059 0.031 0.000 1.217 3 L HN 0.081 nan 8.230 nan 0.000 0.420 4 R N 3.804 124.358 120.500 0.090 0.000 2.308 4 R HA 0.213 4.552 4.340 -0.000 0.000 0.305 4 R C -1.656 174.702 176.300 0.097 0.000 1.053 4 R CA -1.623 54.550 56.100 0.122 0.000 0.957 4 R CB 0.772 31.206 30.300 0.224 0.000 1.022 4 R HN 0.294 nan 8.270 nan 0.000 0.461 5 P HA -0.185 nan 4.420 nan 0.000 0.216 5 P C 0.597 177.871 177.300 -0.044 0.000 1.150 5 P CA 1.385 64.490 63.100 0.008 0.000 0.843 5 P CB 0.229 31.931 31.700 0.003 0.000 0.787 6 L N -4.359 116.816 121.223 -0.080 0.000 2.592 6 L HA 0.137 4.477 4.340 -0.000 0.000 0.227 6 L C 1.161 177.597 176.870 -0.723 0.000 1.127 6 L CA 0.312 54.941 54.840 -0.352 0.000 0.884 6 L CB -0.120 41.701 42.059 -0.397 0.000 1.065 6 L HN -0.042 nan 8.230 nan 0.000 0.457 7 F N -0.809 119.141 119.950 -0.000 0.000 1.997 7 F HA 0.140 4.667 4.527 -0.000 0.000 0.217 7 F C 2.109 177.909 175.800 -0.000 0.000 1.228 7 F CA -0.303 57.697 58.000 -0.000 0.000 1.297 7 F CB -0.284 38.716 39.000 -0.000 0.000 1.821 7 F HN -0.315 nan 8.300 nan 0.000 0.270 8 E N 1.045 121.367 120.200 0.203 0.000 2.070 8 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 8 E C 1.852 178.486 176.600 0.057 0.000 1.004 8 E CA 1.390 57.853 56.400 0.104 0.000 0.805 8 E CB -0.197 29.552 29.700 0.080 0.000 0.744 8 E HN 0.077 nan 8.360 nan 0.000 0.451 9 K N 0.627 121.054 120.400 0.045 0.000 2.152 9 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 9 K C 1.353 177.953 176.600 0.001 0.000 1.048 9 K CA 1.270 57.567 56.287 0.017 0.000 0.933 9 K CB -0.097 32.407 32.500 0.008 0.000 0.721 9 K HN 0.177 nan 8.250 nan 0.000 0.447 10 K N 0.078 120.471 120.400 -0.012 0.000 2.372 10 K HA 0.123 4.442 4.320 -0.000 0.000 0.200 10 K C 0.227 176.821 176.600 -0.011 0.000 1.022 10 K CA 0.003 56.273 56.287 -0.028 0.000 1.125 10 K CB 0.622 33.079 32.500 -0.072 0.000 0.855 10 K HN -0.095 nan 8.250 nan 0.000 0.524 11 S N 1.070 116.779 115.700 0.016 0.000 3.682 11 S HA -0.140 4.330 4.470 -0.000 0.000 0.354 11 S C -0.176 174.449 174.600 0.041 0.000 1.034 11 S CA 0.220 58.438 58.200 0.032 0.000 1.084 11 S CB -1.323 61.889 63.200 0.019 0.000 0.903 11 S HN 0.287 nan 8.310 nan 0.000 0.470 12 L N 1.034 122.292 121.223 0.059 0.000 2.331 12 L HA 0.633 4.973 4.340 -0.000 0.000 0.275 12 L C 0.780 177.813 176.870 0.272 0.000 1.022 12 L CA -0.783 54.120 54.840 0.104 0.000 0.812 12 L CB 1.367 43.419 42.059 -0.011 0.000 1.257 12 L HN 0.311 nan 8.230 nan 0.000 0.435 13 E N 1.870 122.216 120.200 0.243 0.000 2.518 13 E HA 0.658 5.008 4.350 -0.000 0.000 0.248 13 E C -0.846 175.877 176.600 0.205 0.000 1.028 13 E CA -0.819 55.696 56.400 0.193 0.000 0.922 13 E CB 2.484 32.233 29.700 0.081 0.000 1.299 13 E HN 0.498 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.004 0.000 0.000 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 14 I CA 0.000 61.298 61.300 -0.003 0.000 0.000 14 I CB 0.000 37.998 38.000 -0.003 0.000 0.000 14 I HN 0.000 nan 8.210 nan 0.000 0.000