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 1dum_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIGKYLHSAK KFGKAWVGEI MNS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 1 G C 0.000 174.978 174.900 0.130 0.000 0.946 1 G CA 0.000 45.159 45.100 0.099 0.000 0.502 2 I N -0.238 120.499 120.570 0.277 0.000 8.900 2 I HA -0.354 4.191 4.170 0.624 0.000 0.126 2 I C -0.088 176.080 176.117 0.085 0.000 1.856 2 I CA 0.847 62.343 61.300 0.327 0.000 2.051 2 I CB -0.030 38.103 38.000 0.222 0.000 3.903 2 I HN 0.001 8.460 8.210 0.415 0.000 0.173 3 G N 3.296 112.101 108.800 0.008 0.000 3.254 3 G HA2 -0.195 2.700 3.960 -1.775 0.000 0.219 3 G HA3 -0.195 3.503 3.960 -0.436 0.000 0.219 3 G C -0.901 173.850 174.900 -0.248 0.000 0.964 3 G CA -0.229 44.523 45.100 -0.581 0.000 0.823 3 G HN 0.017 8.479 8.290 0.288 0.000 0.579 4 K N -1.724 118.510 120.400 -0.276 0.000 2.435 4 K HA 0.227 4.480 4.320 -0.112 0.000 0.199 4 K C -0.201 176.214 176.600 -0.308 0.000 1.153 4 K CA 0.474 56.559 56.287 -0.336 0.000 0.974 4 K CB 0.374 32.559 32.500 -0.524 0.000 0.997 4 K HN -0.227 7.738 8.250 -0.476 0.000 0.547 5 Y N -0.690 119.725 120.300 0.191 0.000 2.490 5 Y HA -0.046 4.562 4.550 0.097 0.000 0.285 5 Y C 0.910 176.827 175.900 0.029 0.000 1.117 5 Y CA 2.328 60.491 58.100 0.105 0.000 1.262 5 Y CB -0.267 38.243 38.460 0.082 0.000 1.043 5 Y HN -0.061 7.923 8.280 -0.494 0.000 0.553 6 L N -2.473 118.809 121.223 0.099 0.000 3.014 6 L HA 0.276 4.504 4.340 -0.186 0.000 0.263 6 L C -0.565 175.799 176.870 -0.843 0.000 1.207 6 L CA 0.864 55.478 54.840 -0.377 0.000 1.017 6 L CB -0.165 41.617 42.059 -0.461 0.000 1.360 6 L HN -0.226 8.228 8.230 0.373 0.000 0.560 7 H N -5.289 113.752 119.070 -0.049 0.000 3.394 7 H HA 0.185 4.699 4.556 -0.070 0.000 0.256 7 H C -0.483 174.763 175.328 -0.135 0.000 1.180 7 H CA -0.019 55.982 56.048 -0.078 0.000 1.064 7 H CB 1.315 31.043 29.762 -0.057 0.000 1.854 7 H HN -0.130 8.133 8.280 0.088 0.069 0.731 8 S N -1.373 114.280 115.700 -0.078 0.000 2.323 8 S HA 0.018 4.239 4.470 -0.417 0.000 0.233 8 S C -0.155 174.181 174.600 -0.440 0.000 0.898 8 S CA 1.026 59.062 58.200 -0.273 0.000 1.321 8 S CB 1.289 64.466 63.200 -0.038 0.000 0.921 8 S HN -0.415 7.857 8.310 -0.062 0.000 0.398 9 A N 2.592 125.358 122.820 -0.089 0.000 1.835 9 A HA -0.268 4.231 4.320 0.299 0.000 0.215 9 A C 1.068 178.666 177.584 0.024 0.000 1.199 9 A CA 3.777 55.873 52.037 0.098 0.000 0.615 9 A CB -0.649 18.472 19.000 0.202 0.000 0.838 9 A HN 0.807 8.830 8.150 -0.032 0.107 0.444 10 K N -0.923 119.470 120.400 -0.010 0.000 2.071 10 K HA -0.486 3.865 4.320 0.051 0.000 0.217 10 K C 2.205 178.757 176.600 -0.081 0.000 1.054 10 K CA 3.637 59.913 56.287 -0.018 0.000 0.937 10 K CB -0.687 31.777 32.500 -0.060 0.000 0.719 10 K HN -0.596 7.651 8.250 -0.006 0.000 0.454 11 K N -1.912 118.340 120.400 -0.247 0.000 2.001 11 K HA -0.289 3.927 4.320 -0.174 0.000 0.223 11 K C 3.282 179.787 176.600 -0.158 0.000 1.055 11 K CA 3.000 59.101 56.287 -0.309 0.000 0.965 11 K CB -0.525 31.614 32.500 -0.600 0.000 0.730 11 K HN -0.287 7.797 8.250 -0.291 -0.008 0.449 12 F N -2.071 117.962 119.950 0.139 0.000 2.202 12 F HA -0.215 4.412 4.527 0.168 0.000 0.301 12 F C 2.630 178.623 175.800 0.321 0.000 1.082 12 F CA 1.147 59.290 58.000 0.237 0.000 1.313 12 F CB -1.303 37.871 39.000 0.290 0.000 1.024 12 F HN -0.535 7.039 8.300 -1.211 0.000 0.495 13 G N -1.297 107.775 108.800 0.454 0.000 2.550 13 G HA2 -0.383 3.994 3.960 0.695 0.000 0.222 13 G HA3 -0.383 3.747 3.960 0.241 -0.025 0.222 13 G C 0.786 175.596 174.900 -0.151 0.000 1.113 13 G CA 2.156 47.437 45.100 0.303 0.000 0.748 13 G HN 0.932 9.177 8.290 0.307 0.229 0.585 14 K N -1.041 119.311 120.400 -0.080 0.000 2.308 14 K HA 0.110 4.305 4.320 -0.208 0.000 0.197 14 K C 1.413 177.925 176.600 -0.147 0.000 1.049 14 K CA 1.160 57.360 56.287 -0.144 0.000 0.991 14 K CB 0.421 32.877 32.500 -0.074 0.000 0.836 14 K HN -0.399 7.723 8.250 0.008 0.133 0.500 15 A N -0.241 122.561 122.820 -0.029 0.000 1.901 15 A HA 0.111 4.424 4.320 -0.011 0.000 0.210 15 A C 1.268 178.877 177.584 0.041 0.000 1.208 15 A CA 2.184 54.245 52.037 0.039 0.000 0.644 15 A CB -0.184 18.924 19.000 0.180 0.000 0.863 15 A HN -0.301 7.764 8.150 0.062 0.122 0.454 16 W N -1.329 120.054 121.300 0.137 0.000 2.338 16 W HA -0.367 4.323 4.660 0.050 0.000 0.304 16 W C 1.069 177.623 176.519 0.058 0.000 1.212 16 W CA 2.367 59.763 57.345 0.085 0.000 1.264 16 W CB -0.195 29.330 29.460 0.108 0.000 1.142 16 W HN 0.383 8.626 8.180 0.364 0.154 0.512 17 V N 1.944 120.866 119.914 -1.653 0.000 2.295 17 V HA -0.408 2.235 4.120 -2.461 0.000 0.246 17 V C 2.625 178.367 176.094 -0.587 0.000 1.049 17 V CA 3.854 65.083 62.300 -1.785 0.000 1.024 17 V CB -0.513 30.367 31.823 -1.572 0.000 0.648 17 V HN -0.632 6.430 8.190 -1.881 0.000 0.447 18 G N -2.855 105.714 108.800 -0.385 0.000 2.527 18 G HA2 -0.302 3.559 3.960 -0.165 0.000 0.219 18 G HA3 -0.302 3.576 3.960 -0.137 0.000 0.219 18 G C -0.102 174.749 174.900 -0.082 0.000 1.117 18 G CA 1.541 46.536 45.100 -0.176 0.000 0.759 18 G HN -0.294 7.736 8.290 -0.434 0.000 0.556 19 E N 1.158 121.333 120.200 -0.041 0.000 2.035 19 E HA -0.107 4.265 4.350 0.037 0.000 0.191 19 E C 1.407 178.063 176.600 0.094 0.000 0.966 19 E CA 1.454 57.889 56.400 0.058 0.000 0.823 19 E CB 0.365 30.146 29.700 0.136 0.000 0.791 19 E HN -0.669 7.492 8.360 -0.095 0.142 0.459 20 I N 0.121 120.815 120.570 0.207 0.000 2.277 20 I HA -0.344 3.923 4.170 0.161 0.000 0.243 20 I C 2.486 178.692 176.117 0.149 0.000 1.094 20 I CA 3.831 65.272 61.300 0.236 0.000 1.393 20 I CB 0.270 38.537 38.000 0.446 0.000 1.078 20 I HN 0.437 8.748 8.210 0.331 0.098 0.417 21 M N -0.448 119.193 119.600 0.069 0.000 2.346 21 M HA -0.321 4.194 4.480 0.057 0.000 0.263 21 M C 1.463 177.752 176.300 -0.018 0.000 1.064 21 M CA 2.394 57.687 55.300 -0.012 0.000 1.083 21 M CB -0.932 31.561 32.600 -0.179 0.000 1.399 21 M HN -0.030 8.167 8.290 -0.004 0.091 0.435 22 N N -2.192 116.497 118.700 -0.019 0.000 2.333 22 N HA -0.026 4.700 4.740 -0.023 0.000 0.178 22 N C -0.753 174.762 175.510 0.009 0.000 1.018 22 N CA 0.905 53.947 53.050 -0.014 0.000 0.882 22 N CB 1.333 39.810 38.487 -0.018 0.000 0.984 22 N HN -0.347 7.876 8.380 -0.018 0.147 0.434 23 S N 0.000 115.716 115.700 0.027 0.000 2.498 23 S HA 0.000 4.484 4.470 0.023 0.000 0.327 23 S CA 0.000 58.218 58.200 0.030 0.000 1.107 23 S CB 0.000 63.215 63.200 0.025 0.000 0.593 23 S HN 0.000 8.232 8.310 0.039 0.101 0.517