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 1s9x_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 L N 3.618 124.828 121.223 -0.022 0.000 2.473 2 L HA 0.287 4.627 4.340 -0.000 0.000 0.265 2 L C 0.571 177.407 176.870 -0.055 0.000 1.243 2 L CA -0.317 54.503 54.840 -0.033 0.000 0.822 2 L CB 0.153 42.201 42.059 -0.019 0.000 1.101 2 L HN 0.612 nan 8.230 nan 0.000 0.507 3 L N 1.047 122.215 121.223 -0.092 0.000 2.439 3 L HA -0.008 4.332 4.340 -0.000 0.000 0.269 3 L C 1.304 178.099 176.870 -0.125 0.000 1.179 3 L CA 0.335 55.073 54.840 -0.171 0.000 0.828 3 L CB 0.659 42.565 42.059 -0.255 0.000 1.106 3 L HN 0.705 nan 8.230 nan 0.000 0.467 4 M N 2.634 122.151 119.600 -0.138 0.000 2.358 4 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 4 M C -0.704 175.765 176.300 0.281 0.000 1.064 4 M CA 1.329 56.690 55.300 0.102 0.000 1.093 4 M CB 0.197 32.967 32.600 0.282 0.000 1.401 4 M HN 0.601 nan 8.290 nan 0.000 0.440 5 W N -0.404 120.896 121.300 -0.000 0.000 3.524 5 W HA 0.446 5.106 4.660 -0.000 0.000 0.287 5 W C -2.619 173.900 176.519 -0.000 0.000 1.247 5 W CA -1.928 55.417 57.345 -0.000 0.000 1.197 5 W CB -0.331 29.129 29.460 -0.000 0.000 1.323 5 W HN -0.111 nan 8.180 nan 0.000 0.567 6 I N 1.436 122.060 120.570 0.090 0.000 2.378 6 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 6 I C 0.340 176.582 176.117 0.209 0.000 0.992 6 I CA -1.331 59.979 61.300 0.018 0.000 1.154 6 I CB 1.000 38.998 38.000 -0.002 0.000 1.315 6 I HN 0.436 nan 8.210 nan 0.000 0.448 7 T N 4.791 119.471 114.554 0.211 0.000 2.919 7 T HA 0.177 4.527 4.350 -0.000 0.000 0.302 7 T C 0.279 175.047 174.700 0.113 0.000 1.031 7 T CA -0.221 62.010 62.100 0.218 0.000 1.127 7 T CB 0.216 69.209 68.868 0.208 0.000 0.952 7 T HN 0.590 nan 8.240 nan 0.000 0.540 8 Q N 1.051 120.907 119.800 0.093 0.000 2.364 8 Q HA 0.451 4.791 4.340 -0.000 0.000 0.267 8 Q C 0.389 176.416 176.000 0.045 0.000 0.999 8 Q CA -0.442 55.396 55.803 0.058 0.000 0.886 8 Q CB 0.566 29.331 28.738 0.045 0.000 1.243 8 Q HN 0.813 nan 8.270 nan 0.000 0.415 9 A N 0.000 122.840 122.820 0.033 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.052 52.037 0.025 0.000 0.836 9 A CB 0.000 19.011 19.000 0.019 0.000 0.831 9 A HN 0.000 nan 8.150 nan 0.000 0.486