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 3iux_1_D DATA FIRST_RESID 1 DATA SEQUENCE cNcKAPETFL cYWRcLQ 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.045 174.090 -0.075 0.000 1.270 1 c CA 0.000 56.289 56.329 -0.067 0.000 1.963 1 c CB 0.000 42.471 42.510 -0.065 0.000 2.134 2 N N 3.869 122.516 118.700 -0.089 0.000 2.439 2 N HA 0.339 5.080 4.740 0.002 0.000 0.249 2 N C 0.854 176.299 175.510 -0.108 0.000 1.003 2 N CA -0.330 52.672 53.050 -0.080 0.000 0.942 2 N CB 0.944 39.392 38.487 -0.065 0.000 1.115 2 N HN 0.734 nan 8.380 nan 0.000 0.505 3 c N 2.939 121.486 118.600 -0.089 0.000 2.437 3 c HA 0.041 4.612 4.570 0.002 0.000 0.283 3 c C 2.009 176.056 174.090 -0.071 0.000 1.424 3 c CA 0.270 56.542 56.329 -0.095 0.000 1.782 3 c CB -0.665 41.805 42.510 -0.067 0.000 1.833 3 c HN 0.724 nan 8.230 nan 0.000 0.532 4 K N 0.933 121.300 120.400 -0.055 0.000 2.365 4 K HA 0.077 4.398 4.320 0.002 0.000 0.199 4 K C 0.738 177.317 176.600 -0.035 0.000 1.045 4 K CA 1.026 57.293 56.287 -0.033 0.000 0.962 4 K CB 0.052 32.538 32.500 -0.023 0.000 0.759 4 K HN 0.414 nan 8.250 nan 0.000 0.469 5 A N 0.849 123.624 122.820 -0.075 0.000 3.277 5 A HA 0.272 4.593 4.320 0.002 0.000 0.281 5 A C -2.508 174.970 177.584 -0.177 0.000 1.179 5 A CA -0.827 51.163 52.037 -0.079 0.000 0.879 5 A CB 0.543 19.519 19.000 -0.039 0.000 1.374 5 A HN -0.094 nan 8.150 nan 0.000 0.590 6 P HA -0.039 nan 4.420 nan 0.000 0.219 6 P C 0.877 177.893 177.300 -0.473 0.000 1.150 6 P CA 1.500 64.240 63.100 -0.602 0.000 0.814 6 P CB 0.305 31.236 31.700 -1.282 0.000 0.787 7 E N -2.598 117.392 120.200 -0.351 0.000 4.234 7 E HA -0.211 4.140 4.350 0.002 0.000 0.187 7 E C 0.384 177.053 176.600 0.114 0.000 1.237 7 E CA 2.005 58.391 56.400 -0.023 0.000 2.362 7 E CB -2.441 27.245 29.700 -0.023 0.000 1.813 7 E HN 0.380 nan 8.360 nan 0.000 0.402 8 T N -1.152 113.425 114.554 0.039 0.000 2.909 8 T HA 0.395 4.746 4.350 0.002 0.000 0.289 8 T C 0.704 175.562 174.700 0.264 0.000 1.005 8 T CA 0.006 62.196 62.100 0.151 0.000 1.084 8 T CB 1.271 70.193 68.868 0.089 0.000 0.975 8 T HN 0.275 nan 8.240 nan 0.000 0.509 9 F N 1.942 122.023 119.950 0.219 0.000 2.091 9 F HA -0.092 4.435 4.527 0.001 0.000 0.299 9 F C 1.851 177.800 175.800 0.248 0.000 1.103 9 F CA 1.511 59.658 58.000 0.244 0.000 1.228 9 F CB -0.544 38.513 39.000 0.094 0.000 0.984 9 F HN 0.559 nan 8.300 nan 0.000 0.477 10 L N -0.751 120.491 121.223 0.030 0.000 2.131 10 L HA -0.259 4.082 4.340 0.002 0.000 0.210 10 L C 2.826 179.671 176.870 -0.042 0.000 1.092 10 L CA 1.262 56.078 54.840 -0.041 0.000 0.759 10 L CB -0.804 41.314 42.059 0.098 0.000 0.903 10 L HN 0.494 nan 8.230 nan 0.000 0.435 11 c N -0.829 117.741 118.600 -0.050 0.000 2.476 11 c HA -0.192 4.379 4.570 0.002 0.000 0.278 11 c C 2.717 176.724 174.090 -0.138 0.000 1.274 11 c CA 0.352 56.618 56.329 -0.105 0.000 1.713 11 c CB -0.735 41.680 42.510 -0.158 0.000 2.039 11 c HN 0.490 nan 8.230 nan 0.000 0.484 12 Y N -0.606 119.639 120.300 -0.092 0.000 2.151 12 Y HA -0.254 4.297 4.550 0.002 0.000 0.284 12 Y C 2.650 178.475 175.900 -0.125 0.000 1.166 12 Y CA 2.288 60.332 58.100 -0.092 0.000 1.163 12 Y CB -0.532 37.893 38.460 -0.059 0.000 0.974 12 Y HN 0.548 nan 8.280 nan 0.000 0.511 13 W N 1.328 122.441 121.300 -0.313 0.000 2.402 13 W HA -0.200 4.460 4.660 0.000 0.000 0.286 13 W C 2.469 178.894 176.519 -0.157 0.000 1.221 13 W CA 1.678 58.825 57.345 -0.331 0.000 1.257 13 W CB -0.257 28.825 29.460 -0.629 0.000 1.120 13 W HN 0.097 nan 8.180 nan 0.000 0.551 14 R N 0.124 120.597 120.500 -0.046 0.000 2.073 14 R HA -0.181 4.160 4.340 0.002 0.000 0.234 14 R C 2.304 178.529 176.300 -0.125 0.000 1.134 14 R CA 2.256 58.310 56.100 -0.077 0.000 0.952 14 R CB -0.970 29.309 30.300 -0.034 0.000 0.850 14 R HN 0.093 nan 8.270 nan 0.000 0.433 15 c N 0.832 119.367 118.600 -0.108 0.000 2.422 15 c HA -0.063 4.508 4.570 0.002 0.000 0.279 15 c C 2.513 176.532 174.090 -0.118 0.000 1.305 15 c CA 0.314 56.586 56.329 -0.095 0.000 1.757 15 c CB -1.052 41.415 42.510 -0.071 0.000 1.962 15 c HN 0.617 nan 8.230 nan 0.000 0.499 16 L N 0.989 122.104 121.223 -0.180 0.000 2.129 16 L HA -0.137 4.204 4.340 0.002 0.000 0.212 16 L C 1.221 177.942 176.870 -0.248 0.000 1.087 16 L CA 1.831 56.521 54.840 -0.250 0.000 0.757 16 L CB -0.565 41.211 42.059 -0.471 0.000 0.896 16 L HN 0.487 nan 8.230 nan 0.000 0.434 17 Q N 0.000 119.653 119.800 -0.245 0.000 0.000 17 Q HA 0.000 4.341 4.340 0.002 0.000 0.000 17 Q CA 0.000 55.684 55.803 -0.198 0.000 0.000 17 Q CB 0.000 28.611 28.738 -0.212 0.000 0.000 17 Q HN 0.000 nan 8.270 nan 0.000 0.000