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 3hae_1_R DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQV 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 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 L N 3.511 124.719 121.223 -0.024 0.000 2.483 2 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 2 L C 0.638 177.488 176.870 -0.033 0.000 1.220 2 L CA -0.740 54.085 54.840 -0.025 0.000 0.833 2 L CB 0.177 42.215 42.059 -0.034 0.000 1.102 2 L HN 0.575 8.805 8.230 -0.000 0.000 0.490 3 L N 2.036 123.247 121.223 -0.019 0.000 2.514 3 L HA -0.110 4.230 4.340 -0.000 0.000 0.280 3 L C 0.873 177.691 176.870 -0.087 0.000 1.223 3 L CA 0.990 55.822 54.840 -0.014 0.000 0.864 3 L CB 0.412 42.485 42.059 0.023 0.000 1.118 3 L HN 0.689 8.919 8.230 -0.000 0.000 0.494 4 M N 3.089 122.583 119.600 -0.176 0.000 2.394 4 M HA 0.054 4.534 4.480 -0.000 0.000 0.266 4 M C -0.455 175.525 176.300 -0.535 0.000 1.098 4 M CA 0.587 55.618 55.300 -0.449 0.000 1.149 4 M CB 0.307 32.475 32.600 -0.720 0.000 1.369 4 M HN 0.517 8.807 8.290 -0.000 0.000 0.450 5 W N 2.613 123.913 121.300 -0.000 0.000 2.376 5 W HA 0.448 5.108 4.660 -0.000 0.000 0.312 5 W C -0.881 175.638 176.519 -0.000 0.000 1.060 5 W CA -0.887 56.459 57.345 -0.000 0.000 1.221 5 W CB 0.677 30.137 29.460 -0.000 0.000 1.281 5 W HN -0.087 8.093 8.180 -0.000 0.000 0.456 6 I N 2.637 123.327 120.570 0.199 0.000 2.410 6 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 6 I C -0.071 176.116 176.117 0.117 0.000 1.009 6 I CA -0.884 60.488 61.300 0.119 0.000 1.111 6 I CB 0.564 38.601 38.000 0.061 0.000 1.262 6 I HN 0.221 8.431 8.210 -0.000 0.000 0.443 7 T N 6.095 120.707 114.554 0.095 0.000 2.856 7 T HA 0.281 4.631 4.350 -0.000 0.000 0.292 7 T C 0.433 175.162 174.700 0.048 0.000 0.980 7 T CA -0.455 61.687 62.100 0.069 0.000 1.091 7 T CB 0.983 69.881 68.868 0.049 0.000 0.936 7 T HN 0.476 8.716 8.240 -0.000 0.000 0.503 8 Q N 1.504 121.329 119.800 0.041 0.000 2.373 8 Q HA 0.435 4.775 4.340 -0.000 0.000 0.255 8 Q C 0.754 176.767 176.000 0.022 0.000 0.980 8 Q CA -0.869 54.951 55.803 0.029 0.000 0.882 8 Q CB 0.561 29.315 28.738 0.027 0.000 1.249 8 Q HN 0.627 8.897 8.270 -0.000 0.000 0.438 9 V N 0.000 119.925 119.914 0.018 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.308 62.300 0.014 0.000 1.235 9 V CB 0.000 31.830 31.823 0.012 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556