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 1lcx_25_A DATA FIRST_RESID 1 DATA SEQUENCE ELLELDKWAS LWN 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 E HA 0.000 4.357 4.350 0.012 0.000 0.291 1 E C 0.000 176.610 176.600 0.016 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 L N 0.462 121.696 121.223 0.018 0.000 3.632 2 L HA -0.238 4.114 4.340 0.020 0.000 0.510 2 L C -1.299 175.585 176.870 0.025 0.000 1.299 2 L CA 0.310 55.161 54.840 0.020 0.000 0.829 2 L CB -2.028 40.040 42.059 0.016 0.000 1.559 2 L HN -0.016 8.225 8.230 0.017 0.000 0.857 3 L N -0.904 120.338 121.223 0.031 0.000 2.418 3 L HA 0.105 4.465 4.340 0.033 0.000 0.265 3 L C 1.610 178.509 176.870 0.049 0.000 1.143 3 L CA -0.221 54.642 54.840 0.039 0.000 0.809 3 L CB 0.704 42.789 42.059 0.044 0.000 1.124 3 L HN -0.348 7.901 8.230 0.031 0.000 0.456 4 E N 1.976 122.209 120.200 0.054 0.000 2.442 4 E HA -0.060 4.323 4.350 0.055 0.000 0.195 4 E C 1.333 177.993 176.600 0.101 0.000 1.030 4 E CA 2.051 58.490 56.400 0.065 0.000 0.869 4 E CB 0.303 30.038 29.700 0.057 0.000 0.857 4 E HN 0.404 8.793 8.360 0.049 0.000 0.505 5 L N -6.246 115.048 121.223 0.117 0.000 2.645 5 L HA 0.190 4.692 4.340 0.270 0.000 0.234 5 L C 0.120 177.112 176.870 0.204 0.000 1.165 5 L CA 0.314 55.270 54.840 0.194 0.000 0.944 5 L CB -0.840 41.306 42.059 0.145 0.000 1.149 5 L HN -0.429 7.803 8.230 0.090 0.051 0.446 6 D N 1.631 122.109 120.400 0.131 0.000 2.350 6 D HA -0.188 4.520 4.640 0.114 0.000 0.216 6 D C 0.835 177.194 176.300 0.099 0.000 0.968 6 D CA 3.068 57.131 54.000 0.105 0.000 0.894 6 D CB -0.648 40.190 40.800 0.062 0.000 0.909 6 D HN -0.095 8.234 8.370 0.104 0.104 0.520 7 K N -0.094 120.363 120.400 0.095 0.000 2.288 7 K HA -0.117 4.191 4.320 -0.019 0.000 0.201 7 K C 1.434 178.004 176.600 -0.050 0.000 1.048 7 K CA 1.993 58.275 56.287 -0.008 0.000 0.956 7 K CB -0.092 32.365 32.500 -0.071 0.000 0.746 7 K HN -0.612 7.651 8.250 0.127 0.063 0.461 8 W N -1.356 119.976 121.300 0.054 0.000 3.256 8 W HA -0.055 4.649 4.660 0.075 0.000 0.269 8 W C 0.331 176.921 176.519 0.119 0.000 1.310 8 W CA 0.976 58.369 57.345 0.080 0.000 1.673 8 W CB 0.372 29.877 29.460 0.076 0.000 1.115 8 W HN -0.394 7.851 8.180 0.354 0.147 0.686 9 A N 0.068 123.042 122.820 0.256 0.000 1.854 9 A HA -0.217 4.232 4.320 0.215 0.000 0.214 9 A C 1.761 179.422 177.584 0.128 0.000 1.192 9 A CA 2.484 54.627 52.037 0.177 0.000 0.611 9 A CB -0.009 19.052 19.000 0.102 0.000 0.832 9 A HN -0.462 7.622 8.150 0.203 0.187 0.442 10 S N -0.582 115.164 115.700 0.077 0.000 2.419 10 S HA -0.287 4.202 4.470 0.032 0.000 0.235 10 S C 1.199 175.845 174.600 0.075 0.000 1.019 10 S CA 3.177 61.403 58.200 0.045 0.000 0.982 10 S CB -0.192 63.013 63.200 0.008 0.000 0.789 10 S HN -0.102 8.246 8.310 0.064 0.000 0.490 11 L N -2.937 118.356 121.223 0.116 0.000 2.591 11 L HA -0.003 4.401 4.340 0.107 0.000 0.228 11 L C -0.149 176.951 176.870 0.382 0.000 1.133 11 L CA 0.260 55.197 54.840 0.161 0.000 0.880 11 L CB 0.129 42.214 42.059 0.043 0.000 1.033 11 L HN -0.447 7.722 8.230 0.116 0.131 0.450 12 W N -0.291 121.071 121.300 0.102 0.000 2.288 12 W HA 0.119 4.827 4.660 0.080 0.000 0.287 12 W C -2.680 173.882 176.519 0.071 0.000 1.046 12 W CA -0.222 57.183 57.345 0.100 0.000 1.074 12 W CB 0.787 30.333 29.460 0.144 0.000 0.955 12 W HN -0.123 8.022 8.180 0.299 0.215 0.277 13 N N 0.000 118.521 118.700 -0.299 0.000 0.000 13 N HA 0.000 4.413 4.740 -0.545 0.000 0.000 13 N CA 0.000 52.826 53.050 -0.374 0.000 0.000 13 N CB 0.000 38.397 38.487 -0.150 0.000 0.000 13 N HN 0.000 8.300 8.380 -0.133 0.000 0.000