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 1ppb_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.938 109.746 108.800 0.014 0.000 2.212 2 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.266 2 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.266 2 G C -0.265 174.649 174.900 0.022 0.000 0.978 2 G CA 0.783 45.892 45.100 0.014 0.000 0.632 2 G HN 1.324 nan 8.290 nan 0.000 0.537 3 L N 0.261 121.500 121.223 0.027 0.000 2.295 3 L HA 0.646 4.986 4.340 -0.000 0.000 0.285 3 L C 0.649 177.550 176.870 0.051 0.000 1.035 3 L CA -0.883 53.980 54.840 0.039 0.000 0.806 3 L CB 1.732 43.809 42.059 0.031 0.000 1.214 3 L HN 0.214 nan 8.230 nan 0.000 0.426 4 R N 4.395 124.943 120.500 0.081 0.000 2.343 4 R HA 0.359 4.699 4.340 -0.000 0.000 0.320 4 R C -2.047 174.317 176.300 0.107 0.000 0.956 4 R CA -1.492 54.676 56.100 0.114 0.000 0.836 4 R CB 1.768 32.169 30.300 0.169 0.000 1.151 4 R HN 0.237 nan 8.270 nan 0.000 0.450 5 P HA -0.232 nan 4.420 nan 0.000 0.214 5 P C 0.771 178.049 177.300 -0.036 0.000 1.172 5 P CA 1.077 64.187 63.100 0.017 0.000 0.925 5 P CB 0.157 31.864 31.700 0.012 0.000 0.793 6 L N -3.303 117.868 121.223 -0.088 0.000 2.633 6 L HA -0.033 4.307 4.340 -0.000 0.000 0.235 6 L C 1.452 177.907 176.870 -0.692 0.000 1.163 6 L CA 1.500 56.130 54.840 -0.349 0.000 0.859 6 L CB -1.396 40.422 42.059 -0.402 0.000 0.973 6 L HN -0.024 nan 8.230 nan 0.000 0.451 7 F N -1.684 118.266 119.950 -0.000 0.000 2.009 7 F HA 0.124 4.651 4.527 -0.000 0.000 0.228 7 F C 2.130 177.930 175.800 -0.000 0.000 1.168 7 F CA -0.187 57.813 58.000 -0.000 0.000 1.286 7 F CB -0.308 38.692 39.000 -0.000 0.000 1.725 7 F HN -0.229 nan 8.300 nan 0.000 0.418 8 E N 0.802 121.116 120.200 0.190 0.000 2.106 8 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 8 E C 1.791 178.422 176.600 0.052 0.000 0.984 8 E CA 1.109 57.569 56.400 0.101 0.000 0.806 8 E CB -0.158 29.589 29.700 0.079 0.000 0.750 8 E HN 0.032 nan 8.360 nan 0.000 0.458 9 K N 0.755 121.178 120.400 0.038 0.000 2.074 9 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 9 K C 1.289 177.886 176.600 -0.005 0.000 1.048 9 K CA 1.307 57.601 56.287 0.012 0.000 0.926 9 K CB 0.025 32.527 32.500 0.003 0.000 0.713 9 K HN -0.026 nan 8.250 nan 0.000 0.444 10 K N 0.137 120.524 120.400 -0.023 0.000 2.437 10 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 10 K C -0.457 176.130 176.600 -0.023 0.000 1.024 10 K CA 0.226 56.487 56.287 -0.044 0.000 1.148 10 K CB 0.431 32.871 32.500 -0.101 0.000 0.860 10 K HN -0.013 nan 8.250 nan 0.000 0.515 11 S N 1.101 116.804 115.700 0.006 0.000 3.559 11 S HA -0.166 4.304 4.470 -0.000 0.000 0.369 11 S C -0.181 174.438 174.600 0.031 0.000 0.987 11 S CA 0.557 58.770 58.200 0.022 0.000 1.187 11 S CB -1.500 61.707 63.200 0.012 0.000 0.914 11 S HN 0.322 nan 8.310 nan 0.000 0.480 12 L N 0.225 121.482 121.223 0.057 0.000 2.333 12 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 12 L C 0.842 177.846 176.870 0.224 0.000 1.010 12 L CA -0.862 54.035 54.840 0.095 0.000 0.818 12 L CB 1.519 43.579 42.059 0.002 0.000 1.306 12 L HN 0.252 nan 8.230 nan 0.000 0.430 13 E N -0.060 120.266 120.200 0.209 0.000 3.029 13 E HA 0.739 5.089 4.350 -0.000 0.000 0.249 13 E C -0.032 176.703 176.600 0.225 0.000 1.089 13 E CA -0.355 56.152 56.400 0.178 0.000 1.089 13 E CB 1.780 31.530 29.700 0.084 0.000 1.428 13 E HN 0.758 nan 8.360 nan 0.000 0.555 14 G N -0.692 108.107 108.800 -0.002 0.000 3.019 14 G HA2 0.237 4.197 3.960 -0.000 0.000 0.125 14 G HA3 0.237 4.197 3.960 -0.000 0.000 0.125 14 G C -1.180 173.720 174.900 -0.001 0.000 1.193 14 G CA -0.199 44.901 45.100 -0.001 0.000 1.432 14 G HN 0.481 nan 8.290 nan 0.000 0.687 15 R N 0.000 120.500 120.500 -0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535