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_C 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 1.587 121.787 120.200 -0.000 0.000 2.160 2 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 2 E C 1.681 178.281 176.600 -0.000 0.000 0.991 2 E CA 0.855 57.255 56.400 -0.000 0.000 0.810 2 E CB 0.102 29.802 29.700 -0.000 0.000 0.742 2 E HN 0.510 8.870 8.360 -0.000 0.000 0.466 3 L N 0.994 122.217 121.223 -0.000 0.000 2.005 3 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 3 L C 2.173 179.043 176.870 -0.000 0.000 1.072 3 L CA 1.920 56.760 54.840 -0.000 0.000 0.744 3 L CB -0.495 41.564 42.059 -0.000 0.000 0.895 3 L HN 0.101 8.331 8.230 -0.000 0.000 0.433 4 E N -0.322 119.878 120.200 -0.000 0.000 2.118 4 E HA -0.314 4.036 4.350 -0.000 0.000 0.195 4 E C 2.411 179.011 176.600 -0.000 0.000 0.992 4 E CA 1.447 57.847 56.400 -0.000 0.000 0.804 4 E CB -0.120 29.580 29.700 -0.000 0.000 0.741 4 E HN 0.489 8.849 8.360 -0.000 0.000 0.458 5 R N 0.018 120.518 120.500 -0.000 0.000 2.066 5 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 5 R C 2.322 178.622 176.300 -0.000 0.000 1.131 5 R CA 1.268 57.367 56.100 -0.000 0.000 0.955 5 R CB -0.309 29.991 30.300 -0.000 0.000 0.851 5 R HN 0.156 8.426 8.270 -0.000 0.000 0.432 6 A N 1.221 124.041 122.820 -0.000 0.000 1.940 6 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 6 A C 2.158 179.742 177.584 -0.000 0.000 1.176 6 A CA 1.512 53.550 52.037 -0.000 0.000 0.631 6 A CB -0.526 18.474 19.000 -0.000 0.000 0.814 6 A HN 0.389 8.539 8.150 -0.000 0.000 0.446 7 I N -1.216 119.354 120.570 -0.000 0.000 2.252 7 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 7 I C 2.814 178.931 176.117 -0.000 0.000 1.102 7 I CA 1.357 62.657 61.300 -0.000 0.000 1.385 7 I CB -0.322 37.678 38.000 -0.000 0.000 1.064 7 I HN 0.293 8.503 8.210 -0.000 0.000 0.414 8 R N 0.419 120.919 120.500 -0.000 0.000 2.075 8 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 8 R C 2.171 178.471 176.300 -0.000 0.000 1.126 8 R CA 0.993 57.093 56.100 -0.000 0.000 0.963 8 R CB -0.178 30.122 30.300 -0.000 0.000 0.858 8 R HN 0.291 8.561 8.270 -0.000 0.000 0.435 9 E N 0.752 120.952 120.200 -0.000 0.000 2.204 9 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 9 E C 1.905 178.505 176.600 -0.000 0.000 0.989 9 E CA 0.703 57.103 56.400 -0.000 0.000 0.824 9 E CB -0.075 29.625 29.700 -0.000 0.000 0.756 9 E HN 0.156 8.516 8.360 -0.000 0.000 0.477 10 L N 0.881 122.104 121.223 -0.000 0.000 2.023 10 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 10 L C 2.257 179.127 176.870 -0.000 0.000 1.073 10 L CA 1.879 56.719 54.840 -0.000 0.000 0.745 10 L CB -0.849 41.210 42.059 -0.000 0.000 0.900 10 L HN 0.039 8.269 8.230 -0.000 0.000 0.435 11 A N -0.451 122.369 122.820 -0.000 0.000 1.948 11 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 11 A C 2.382 179.966 177.584 -0.000 0.000 1.177 11 A CA 2.033 54.070 52.037 -0.000 0.000 0.636 11 A CB -1.191 17.809 19.000 -0.000 0.000 0.815 11 A HN 0.563 8.713 8.150 -0.000 0.000 0.449 12 A N -1.505 121.315 122.820 -0.000 0.000 2.067 12 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 12 A C 2.068 179.652 177.584 -0.000 0.000 1.158 12 A CA 1.128 53.165 52.037 -0.000 0.000 0.661 12 A CB -0.231 18.769 19.000 -0.000 0.000 0.801 12 A HN 0.350 8.500 8.150 -0.000 0.000 0.452 13 R N -0.521 119.979 120.500 -0.000 0.000 2.312 13 R HA 0.223 4.563 4.340 -0.000 0.000 0.205 13 R C -0.167 176.133 176.300 -0.000 0.000 0.904 13 R CA -0.095 56.005 56.100 -0.000 0.000 1.052 13 R CB -0.044 30.256 30.300 -0.000 0.000 1.014 13 R HN 0.328 8.598 8.270 -0.000 0.000 0.503 14 I N 2.902 123.472 120.570 -0.000 0.000 2.436 14 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 14 I C 1.206 177.323 176.117 -0.000 0.000 1.083 14 I CA -0.007 61.293 61.300 -0.000 0.000 1.372 14 I CB -0.140 37.860 38.000 -0.000 0.000 1.408 14 I HN -0.025 8.185 8.210 -0.000 0.000 0.516 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