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 1l4x_1_G DATA FIRST_RESID 1 DATA SEQUENCE DELERAIREL AARIK 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 E N 0.412 120.612 120.200 -0.000 0.000 2.085 2 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 2 E C 1.958 178.558 176.600 -0.000 0.000 0.994 2 E CA 1.176 57.576 56.400 -0.000 0.000 0.801 2 E CB -0.105 29.595 29.700 -0.000 0.000 0.743 2 E HN 0.229 8.589 8.360 -0.000 0.000 0.453 3 L N 1.061 122.284 121.223 -0.000 0.000 2.027 3 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 3 L C 2.224 179.094 176.870 -0.000 0.000 1.074 3 L CA 1.852 56.692 54.840 -0.000 0.000 0.745 3 L CB -0.448 41.611 42.059 -0.000 0.000 0.898 3 L HN 0.101 8.331 8.230 -0.000 0.000 0.433 4 E N 0.092 120.292 120.200 -0.000 0.000 2.085 4 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 4 E C 2.417 179.017 176.600 -0.000 0.000 0.994 4 E CA 1.581 57.981 56.400 -0.000 0.000 0.801 4 E CB -0.204 29.496 29.700 -0.000 0.000 0.743 4 E HN 0.540 8.900 8.360 -0.000 0.000 0.453 5 R N 0.029 120.529 120.500 -0.000 0.000 2.075 5 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 5 R C 2.370 178.670 176.300 -0.000 0.000 1.126 5 R CA 1.375 57.475 56.100 -0.000 0.000 0.963 5 R CB -0.321 29.979 30.300 -0.000 0.000 0.858 5 R HN 0.169 8.439 8.270 -0.000 0.000 0.435 6 A N 1.233 124.053 122.820 -0.000 0.000 1.908 6 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 6 A C 2.167 179.751 177.584 -0.000 0.000 1.181 6 A CA 1.570 53.607 52.037 -0.000 0.000 0.627 6 A CB -0.559 18.442 19.000 -0.000 0.000 0.818 6 A HN 0.382 8.532 8.150 -0.000 0.000 0.445 7 I N -1.160 119.410 120.570 -0.000 0.000 2.226 7 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 7 I C 2.814 178.931 176.117 -0.000 0.000 1.100 7 I CA 1.424 62.724 61.300 -0.000 0.000 1.374 7 I CB -0.295 37.705 38.000 -0.000 0.000 1.057 7 I HN 0.291 8.501 8.210 -0.000 0.000 0.413 8 R N 0.278 120.778 120.500 -0.000 0.000 2.090 8 R HA -0.097 4.243 4.340 -0.000 0.000 0.228 8 R C 2.130 178.430 176.300 -0.000 0.000 1.110 8 R CA 0.863 56.963 56.100 -0.000 0.000 0.973 8 R CB -0.090 30.210 30.300 -0.000 0.000 0.869 8 R HN 0.286 8.556 8.270 -0.000 0.000 0.440 9 E N 0.689 120.889 120.200 -0.000 0.000 2.274 9 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 9 E C 1.850 178.450 176.600 -0.000 0.000 0.996 9 E CA 0.617 57.017 56.400 -0.000 0.000 0.840 9 E CB -0.008 29.692 29.700 -0.000 0.000 0.772 9 E HN 0.147 8.507 8.360 -0.000 0.000 0.491 10 L N 0.943 122.166 121.223 -0.000 0.000 2.023 10 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 10 L C 2.217 179.087 176.870 -0.000 0.000 1.073 10 L CA 1.926 56.766 54.840 -0.000 0.000 0.745 10 L CB -0.955 41.104 42.059 -0.000 0.000 0.900 10 L HN 0.014 8.244 8.230 -0.000 0.000 0.435 11 A N -0.183 122.637 122.820 -0.000 0.000 1.917 11 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 11 A C 2.421 180.005 177.584 -0.000 0.000 1.182 11 A CA 2.151 54.188 52.037 -0.000 0.000 0.633 11 A CB -1.284 17.716 19.000 -0.000 0.000 0.819 11 A HN 0.599 8.749 8.150 -0.000 0.000 0.448 12 A N -1.304 121.516 122.820 -0.000 0.000 2.019 12 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 12 A C 2.083 179.667 177.584 -0.000 0.000 1.164 12 A CA 1.276 53.313 52.037 -0.000 0.000 0.644 12 A CB -0.290 18.710 19.000 -0.000 0.000 0.805 12 A HN 0.374 8.524 8.150 -0.000 0.000 0.449 13 R N -0.560 119.940 120.500 -0.000 0.000 2.300 13 R HA 0.212 4.552 4.340 -0.000 0.000 0.199 13 R C -0.113 176.187 176.300 -0.000 0.000 0.920 13 R CA -0.084 56.016 56.100 -0.000 0.000 1.046 13 R CB -0.114 30.186 30.300 -0.000 0.000 0.984 13 R HN 0.338 8.608 8.270 -0.000 0.000 0.493 14 I N 2.657 123.227 120.570 -0.000 0.000 2.471 14 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 14 I C 1.158 177.275 176.117 -0.000 0.000 1.079 14 I CA 0.077 61.377 61.300 -0.000 0.000 1.398 14 I CB 0.212 38.212 38.000 -0.000 0.000 1.403 14 I HN -0.017 8.193 8.210 -0.000 0.000 0.530 15 K N 0.000 120.400 120.400 -0.000 0.000 0.000 15 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 15 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 15 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 15 K HN 0.000 8.250 8.250 -0.000 0.000 0.000