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 1rpb_1_A DATA FIRST_RESID 1 DATA SEQUENCE cLGIGScNDF AGcGYAVVcF W 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 4.636 4.570 0.110 0.000 0.325 1 c C 0.000 174.154 174.090 0.106 0.000 1.270 1 c CA 0.000 56.386 56.329 0.095 0.000 1.963 1 c CB 0.000 42.545 42.510 0.059 0.000 2.134 2 L N 0.301 121.613 121.223 0.149 0.000 2.170 2 L HA 0.568 4.968 4.340 0.100 0.000 0.247 2 L C -1.806 175.170 176.870 0.178 0.000 1.078 2 L CA -1.738 53.177 54.840 0.125 0.000 0.936 2 L CB 2.280 44.387 42.059 0.080 0.000 1.528 2 L HN -0.632 7.712 8.230 0.190 0.000 0.455 3 G N -1.419 107.415 108.800 0.057 0.000 3.959 3 G HA2 0.073 4.035 3.960 0.003 0.000 0.298 3 G HA3 0.073 3.998 3.960 -0.058 0.000 0.298 3 G C -0.472 174.194 174.900 -0.390 0.000 1.211 3 G CA -0.373 44.671 45.100 -0.094 0.000 1.001 3 G HN 0.099 8.407 8.290 0.029 0.000 0.561 4 I N -2.687 117.669 120.570 -0.357 0.000 3.062 4 I HA 0.008 4.016 4.170 -0.270 0.000 0.173 4 I C -0.739 175.039 176.117 -0.565 0.000 1.464 4 I CA -1.086 60.019 61.300 -0.325 0.000 0.609 4 I CB 0.846 38.786 38.000 -0.100 0.000 1.899 4 I HN -0.647 7.411 8.210 -0.133 0.072 1.013 5 G N -0.119 108.556 108.800 -0.209 0.000 4.775 5 G HA2 -0.064 3.900 3.960 0.007 0.000 0.222 5 G HA3 -0.064 3.846 3.960 -0.083 0.000 0.222 5 G C -0.772 174.182 174.900 0.090 0.000 0.974 5 G CA 0.290 45.358 45.100 -0.053 0.000 0.614 5 G HN -0.387 7.843 8.290 -0.101 0.000 0.427 6 S N 0.695 116.489 115.700 0.155 0.000 3.526 6 S HA 0.537 5.058 4.470 0.085 0.000 0.222 6 S C -0.193 174.481 174.600 0.124 0.000 1.001 6 S CA 0.098 58.357 58.200 0.099 0.000 0.831 6 S CB 0.977 64.190 63.200 0.020 0.000 0.941 6 S HN -0.131 8.311 8.310 0.219 0.000 0.585 7 c N -0.753 117.915 118.600 0.114 0.000 3.387 7 c HA 0.560 5.308 4.570 0.297 0.000 0.361 7 c C -2.086 172.144 174.090 0.232 0.000 3.137 7 c CA -2.052 54.329 56.329 0.087 0.000 1.405 7 c CB 2.571 44.800 42.510 -0.470 0.000 3.576 7 c HN 0.080 8.386 8.230 0.127 0.000 0.496 8 N N 1.183 120.083 118.700 0.333 0.000 2.361 8 N HA 0.356 5.383 4.740 0.156 -0.194 0.302 8 N C -0.081 175.576 175.510 0.245 0.000 1.074 8 N CA -0.846 52.372 53.050 0.281 0.000 0.850 8 N CB 2.957 41.650 38.487 0.344 0.000 1.228 8 N HN 0.000 8.531 8.380 0.251 0.000 0.491 9 D N 4.182 124.672 120.400 0.150 0.000 2.121 9 D HA -0.139 4.594 4.640 0.155 0.000 0.209 9 D C 0.172 176.317 176.300 -0.258 0.000 0.981 9 D CA 2.059 56.071 54.000 0.019 0.000 0.875 9 D CB 0.268 41.117 40.800 0.083 0.000 1.016 9 D HN -0.164 8.281 8.370 0.125 0.000 0.452 10 F N 1.211 121.005 119.950 -0.259 0.000 2.931 10 F HA 0.017 4.362 4.527 -0.304 0.000 0.375 10 F C -1.379 174.352 175.800 -0.115 0.000 1.243 10 F CA -0.042 57.804 58.000 -0.256 0.000 1.206 10 F CB 0.912 39.734 39.000 -0.295 0.000 1.643 10 F HN -0.707 7.617 8.300 0.040 0.000 0.593 11 A N 7.302 129.969 122.820 -0.256 0.000 2.165 11 A HA -0.289 3.921 4.320 -0.183 0.000 0.272 11 A C -0.024 177.505 177.584 -0.091 0.000 1.398 11 A CA 0.662 52.574 52.037 -0.208 0.000 0.726 11 A CB -2.081 16.718 19.000 -0.334 0.000 1.179 11 A HN 0.478 8.598 8.150 -0.219 -0.102 0.327 12 G N -1.176 107.581 108.800 -0.071 0.000 2.245 12 G HA2 -0.466 3.451 3.960 -0.072 0.000 0.264 12 G HA3 -0.466 3.462 3.960 -0.053 0.000 0.264 12 G C 0.809 175.690 174.900 -0.031 0.000 0.985 12 G CA 0.325 45.392 45.100 -0.056 0.000 0.625 12 G HN 0.385 8.792 8.290 -0.074 -0.162 0.536 13 c N 1.773 120.373 118.600 -0.001 0.000 2.440 13 c HA -0.157 4.426 4.570 0.021 0.000 0.278 13 c C -0.476 173.630 174.090 0.027 0.000 1.295 13 c CA 1.072 57.416 56.329 0.025 0.000 1.738 13 c CB -0.884 41.660 42.510 0.058 0.000 1.987 13 c HN -0.013 8.123 8.230 0.002 0.096 0.492 14 G N -3.502 105.307 108.800 0.015 0.000 2.586 14 G HA2 0.176 4.101 3.960 -0.058 0.000 0.105 14 G HA3 0.176 4.224 3.960 0.146 0.000 0.105 14 G C -2.649 172.249 174.900 -0.004 0.000 1.129 14 G CA -0.153 44.965 45.100 0.030 0.000 1.127 14 G HN -0.894 7.436 8.290 0.004 -0.038 0.532 15 Y N 0.350 120.698 120.300 0.081 0.000 2.602 15 Y HA 0.831 5.657 4.550 0.118 -0.205 0.330 15 Y C -1.151 174.813 175.900 0.106 0.000 1.114 15 Y CA -1.985 56.172 58.100 0.095 0.000 1.182 15 Y CB 4.571 43.075 38.460 0.072 0.000 1.305 15 Y HN 0.004 8.542 8.280 0.429 0.000 0.502 16 A N -1.874 121.116 122.820 0.283 0.000 2.547 16 A HA 0.442 4.882 4.320 0.199 0.000 0.297 16 A C -1.304 176.345 177.584 0.109 0.000 1.056 16 A CA -0.934 51.227 52.037 0.206 0.000 0.688 16 A CB 2.801 21.977 19.000 0.293 0.000 1.282 16 A HN 0.061 8.336 8.150 0.319 0.066 0.400 17 V N 1.824 121.773 119.914 0.060 0.000 2.446 17 V HA -0.134 3.984 4.120 -0.003 0.000 0.244 17 V C -0.183 175.874 176.094 -0.061 0.000 1.039 17 V CA 2.231 64.530 62.300 -0.002 0.000 1.045 17 V CB 0.047 31.867 31.823 -0.006 0.000 0.681 17 V HN 0.402 8.640 8.190 0.080 0.000 0.459 18 V N 1.313 121.176 119.914 -0.085 0.000 2.353 18 V HA -0.119 3.896 4.120 -0.176 0.000 0.264 18 V C -1.124 174.799 176.094 -0.286 0.000 1.049 18 V CA -0.418 61.767 62.300 -0.192 0.000 0.896 18 V CB -1.605 30.086 31.823 -0.221 0.000 1.025 18 V HN -0.299 7.872 8.190 -0.032 0.000 0.475 19 c N 7.847 126.273 118.600 -0.290 0.000 2.663 19 c HA -0.088 4.306 4.570 -0.292 0.000 0.398 19 c C 1.128 175.026 174.090 -0.320 0.000 1.356 19 c CA 0.270 56.383 56.329 -0.358 0.000 1.629 19 c CB -2.278 39.929 42.510 -0.504 0.000 2.402 19 c HN 0.539 8.622 8.230 -0.245 0.000 0.598 20 F N 5.129 124.978 119.950 -0.169 0.000 2.293 20 F HA -0.172 4.352 4.527 -0.005 0.000 0.300 20 F C 0.255 176.085 175.800 0.049 0.000 1.086 20 F CA 1.423 59.410 58.000 -0.022 0.000 1.375 20 F CB 0.174 39.217 39.000 0.071 0.000 1.045 20 F HN 0.596 9.020 8.300 0.205 0.000 0.516 21 W N 0.000 121.394 121.300 0.156 0.000 2.388 21 W HA 0.000 4.697 4.660 0.062 0.000 0.303 21 W CA 0.000 57.388 57.345 0.072 0.000 1.226 21 W CB 0.000 29.486 29.460 0.044 0.000 1.126 21 W HN 0.000 8.030 8.180 -0.171 0.048 0.535