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 1ejo_1_P DATA FIRST_RESID 3136 DATA SEQUENCE YTTSTRGDLA HVT 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 3136 Y HA 0.000 nan 4.550 nan 0.000 0.201 3136 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 3136 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 3136 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 3137 T N -2.467 112.194 114.554 0.179 0.000 3.188 3137 T HA 0.310 4.662 4.350 0.004 0.000 0.250 3137 T C 0.150 174.873 174.700 0.039 0.000 1.077 3137 T CA 0.577 62.724 62.100 0.079 0.000 0.967 3137 T CB -0.406 68.493 68.868 0.052 0.000 1.006 3137 T HN 0.647 nan 8.240 nan 0.000 0.552 3138 T N -0.745 113.825 114.554 0.026 0.000 2.909 3138 T HA 0.660 5.012 4.350 0.004 0.000 0.299 3138 T C -0.488 174.179 174.700 -0.054 0.000 1.073 3138 T CA -0.769 61.306 62.100 -0.042 0.000 0.999 3138 T CB 1.884 70.686 68.868 -0.111 0.000 1.098 3138 T HN 0.195 nan 8.240 nan 0.000 0.477 3139 S N 0.384 116.053 115.700 -0.051 0.000 2.654 3139 S HA 0.481 4.953 4.470 0.004 0.000 0.283 3139 S C 1.253 175.811 174.600 -0.071 0.000 1.180 3139 S CA 0.069 58.243 58.200 -0.043 0.000 1.021 3139 S CB 1.123 64.313 63.200 -0.018 0.000 1.018 3139 S HN 1.171 nan 8.310 nan 0.000 0.532 3140 T N 0.264 114.781 114.554 -0.062 0.000 3.107 3140 T HA 0.287 4.640 4.350 0.004 0.000 0.249 3140 T C 1.124 175.805 174.700 -0.031 0.000 1.096 3140 T CA -0.156 61.907 62.100 -0.063 0.000 1.012 3140 T CB -0.223 68.608 68.868 -0.060 0.000 0.977 3140 T HN 0.679 nan 8.240 nan 0.000 0.527 3141 R N 0.225 120.713 120.500 -0.020 0.000 2.404 3141 R HA 0.355 4.697 4.340 0.004 0.000 0.237 3141 R C 1.375 177.673 176.300 -0.003 0.000 0.907 3141 R CA 0.053 56.148 56.100 -0.008 0.000 1.063 3141 R CB 0.647 30.944 30.300 -0.004 0.000 1.134 3141 R HN 0.447 nan 8.270 nan 0.000 0.529 3142 G N 0.969 109.764 108.800 -0.007 0.000 2.543 3142 G HA2 -0.020 3.942 3.960 0.004 0.000 0.267 3142 G HA3 -0.020 3.942 3.960 0.004 0.000 0.267 3142 G C 0.212 175.123 174.900 0.019 0.000 1.406 3142 G CA -0.239 44.862 45.100 0.002 0.000 1.048 3142 G HN 0.153 nan 8.290 nan 0.000 0.548 3143 D N -1.158 119.260 120.400 0.031 0.000 2.328 3143 D HA 0.009 4.652 4.640 0.004 0.000 0.221 3143 D C 1.214 177.596 176.300 0.137 0.000 1.072 3143 D CA 0.151 54.195 54.000 0.074 0.000 0.850 3143 D CB 0.175 41.010 40.800 0.058 0.000 0.922 3143 D HN 0.211 nan 8.370 nan 0.000 0.516 3144 L N 0.187 121.422 121.223 0.020 0.000 3.202 3144 L HA 0.417 4.759 4.340 0.004 0.000 0.278 3144 L C 1.760 178.458 176.870 -0.288 0.000 1.268 3144 L CA -0.215 54.517 54.840 -0.179 0.000 1.034 3144 L CB 0.677 42.647 42.059 -0.150 0.000 1.407 3144 L HN -0.043 nan 8.230 nan 0.000 0.581 3145 A N -0.062 122.698 122.820 -0.100 0.000 2.067 3145 A HA -0.184 4.139 4.320 0.004 0.000 0.219 3145 A C 2.150 179.671 177.584 -0.105 0.000 1.158 3145 A CA 1.331 53.311 52.037 -0.096 0.000 0.661 3145 A CB -0.543 18.444 19.000 -0.021 0.000 0.801 3145 A HN 0.635 nan 8.150 nan 0.000 0.452 3146 H N -0.933 118.108 119.070 -0.048 0.000 2.363 3146 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 3146 H C 0.575 175.874 175.328 -0.048 0.000 1.074 3146 H CA 0.961 56.984 56.048 -0.042 0.000 1.354 3146 H CB -1.510 28.235 29.762 -0.028 0.000 1.397 3146 H HN 0.108 nan 8.280 nan 0.000 0.516 3147 V N 4.325 123.785 119.914 -0.757 0.000 2.555 3147 V HA -0.099 4.024 4.120 0.004 0.000 0.299 3147 V C 1.400 177.354 176.094 -0.234 0.000 1.012 3147 V CA 1.161 63.211 62.300 -0.416 0.000 1.180 3147 V CB -0.045 31.543 31.823 -0.391 0.000 0.887 3147 V HN 0.739 nan 8.190 nan 0.000 0.476 3148 T N 0.000 114.477 114.554 -0.129 0.000 0.000 3148 T HA 0.000 4.352 4.350 0.004 0.000 0.000 3148 T CA 0.000 62.041 62.100 -0.099 0.000 0.000 3148 T CB 0.000 68.845 68.868 -0.038 0.000 0.000 3148 T HN 0.000 nan 8.240 nan 0.000 0.000