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 3i8e_1_D DATA FIRST_RESID 153 DATA SEQUENCE QALPALRERE LGS 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 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 153 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 153 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 154 A N 0.674 123.494 122.820 -0.000 0.000 2.248 154 A HA 0.078 4.398 4.320 -0.000 0.000 0.210 154 A C 0.905 178.489 177.584 -0.000 0.000 1.174 154 A CA 1.122 53.159 52.037 -0.000 0.000 0.750 154 A CB -0.263 18.737 19.000 -0.000 0.000 0.780 154 A HN 0.579 8.729 8.150 -0.000 0.000 0.478 155 L N -1.810 119.413 121.223 -0.000 0.000 2.519 155 L HA 0.097 4.437 4.340 -0.000 0.000 0.194 155 L C -0.875 175.995 176.870 -0.000 0.000 1.072 155 L CA 0.100 54.940 54.840 -0.000 0.000 0.845 155 L CB -0.783 41.276 42.059 -0.000 0.000 1.138 155 L HN 0.044 8.274 8.230 -0.000 0.000 0.487 156 P HA -0.211 4.209 4.420 -0.000 0.000 0.217 156 P C 1.219 178.519 177.300 -0.000 0.000 1.148 156 P CA 1.846 64.946 63.100 -0.000 0.000 0.834 156 P CB 0.017 31.718 31.700 -0.000 0.000 0.783 157 A N -1.521 121.299 122.820 -0.000 0.000 2.119 157 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 157 A C 2.059 179.643 177.584 -0.000 0.000 1.152 157 A CA 0.902 52.939 52.037 -0.000 0.000 0.708 157 A CB -1.174 17.826 19.000 -0.000 0.000 0.805 157 A HN 0.160 8.310 8.150 -0.000 0.000 0.460 158 L N -1.708 119.515 121.223 -0.000 0.000 2.416 158 L HA 0.051 4.391 4.340 -0.000 0.000 0.216 158 L C 2.405 179.275 176.870 -0.000 0.000 1.098 158 L CA 0.468 55.308 54.840 -0.000 0.000 0.840 158 L CB -0.100 41.959 42.059 -0.000 0.000 0.981 158 L HN 0.304 8.534 8.230 -0.000 0.000 0.462 159 R N -0.381 120.119 120.500 -0.000 0.000 2.210 159 R HA -0.031 4.309 4.340 -0.000 0.000 0.203 159 R C 1.877 178.177 176.300 -0.000 0.000 1.010 159 R CA 0.487 56.587 56.100 -0.000 0.000 1.008 159 R CB 0.071 30.371 30.300 -0.000 0.000 0.923 159 R HN 0.325 8.595 8.270 -0.000 0.000 0.469 160 E N 0.491 120.691 120.200 -0.000 0.000 2.021 160 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 160 E C 1.907 178.507 176.600 -0.000 0.000 0.980 160 E CA 0.815 57.215 56.400 -0.000 0.000 0.803 160 E CB 0.052 29.752 29.700 -0.000 0.000 0.766 160 E HN 0.149 8.509 8.360 -0.000 0.000 0.449 161 R N 1.011 121.511 120.500 -0.000 0.000 2.152 161 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 161 R C 1.778 178.078 176.300 -0.000 0.000 1.117 161 R CA 1.004 57.104 56.100 -0.000 0.000 0.981 161 R CB -0.008 30.293 30.300 -0.000 0.000 0.870 161 R HN 0.195 8.465 8.270 -0.000 0.000 0.451 162 E N -0.057 120.143 120.200 -0.000 0.000 2.511 162 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 162 E C 1.095 177.695 176.600 -0.000 0.000 1.066 162 E CA 0.507 56.907 56.400 -0.000 0.000 0.871 162 E CB 0.309 30.009 29.700 -0.000 0.000 0.863 162 E HN 0.382 8.742 8.360 -0.000 0.000 0.520 163 L N -1.448 119.775 121.223 -0.000 0.000 2.766 163 L HA 0.316 4.656 4.340 -0.000 0.000 0.241 163 L C 0.757 177.627 176.870 -0.000 0.000 1.080 163 L CA 0.091 54.931 54.840 -0.000 0.000 0.909 163 L CB 0.920 42.979 42.059 -0.000 0.000 1.277 163 L HN 0.043 8.273 8.230 -0.000 0.000 0.510 164 G N 0.951 109.751 108.800 -0.000 0.000 3.014 164 G HA2 0.072 4.032 3.960 -0.000 0.000 0.683 164 G HA3 0.072 4.032 3.960 -0.000 0.000 0.683 164 G C 0.018 174.918 174.900 -0.000 0.000 1.271 164 G CA -0.579 44.521 45.100 -0.000 0.000 0.843 164 G HN 0.420 8.710 8.290 -0.000 0.000 0.612 165 S N 0.000 115.700 115.700 -0.000 0.000 0.000 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 165 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 165 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 165 S HN 0.000 8.310 8.310 -0.000 0.000 0.000