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 1eds_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTLYTSLHGY FVFGPTGCNL EGFFATLGGE I 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 T HA 0.000 4.185 4.350 -0.276 0.000 0.228 1 T C 0.000 174.511 174.700 -0.315 0.000 1.109 1 T CA 0.000 61.803 62.100 -0.495 0.000 1.349 1 T CB 0.000 68.332 68.868 -0.893 0.000 0.612 2 T N 5.421 119.893 114.554 -0.138 0.000 4.029 2 T HA 0.081 4.466 4.350 0.058 0.000 0.226 2 T C 0.343 175.028 174.700 -0.026 0.000 0.838 2 T CA -0.401 61.716 62.100 0.027 0.000 0.907 2 T CB -1.604 67.346 68.868 0.136 0.000 1.296 2 T HN 0.466 8.631 8.240 -0.126 0.000 0.711 3 L N -0.966 120.092 121.223 -0.274 0.000 3.478 3 L HA -0.601 3.519 4.340 -0.367 0.000 0.054 3 L C 0.540 177.335 176.870 -0.125 0.000 4.404 3 L CA 2.595 57.250 54.840 -0.309 0.000 0.544 3 L CB -1.963 39.776 42.059 -0.534 0.000 3.531 3 L HN 0.155 8.104 8.230 -0.325 0.087 0.754 4 Y N -0.803 119.422 120.300 -0.124 0.000 3.027 4 Y HA -0.381 3.943 4.550 -0.377 0.000 0.195 4 Y C -0.962 174.679 175.900 -0.432 0.000 1.381 4 Y CA 0.401 58.309 58.100 -0.320 0.000 1.015 4 Y CB -1.576 36.670 38.460 -0.356 0.000 1.329 4 Y HN 0.170 8.542 8.280 0.243 0.053 0.462 5 T N -1.665 112.546 114.554 -0.571 0.000 2.898 5 T HA -0.505 3.890 4.350 0.075 0.000 0.464 5 T C 0.916 175.566 174.700 -0.083 0.000 0.778 5 T CA 0.782 62.706 62.100 -0.294 0.000 2.398 5 T CB -0.217 68.332 68.868 -0.532 0.000 1.647 5 T HN 0.018 8.028 8.240 -0.383 0.000 0.549 6 S N 5.332 121.033 115.700 0.002 0.000 2.428 6 S HA -0.433 4.168 4.470 0.037 -0.109 0.240 6 S C 1.104 175.841 174.600 0.229 0.000 1.036 6 S CA 2.469 60.716 58.200 0.077 0.000 1.009 6 S CB -0.061 63.167 63.200 0.047 0.000 0.803 6 S HN 0.504 8.814 8.310 -0.001 0.000 0.486 7 L N 1.250 122.601 121.223 0.214 0.000 2.082 7 L HA -0.380 4.271 4.340 0.519 0.000 0.223 7 L C 0.940 177.983 176.870 0.288 0.000 1.086 7 L CA 1.902 56.931 54.840 0.314 0.000 0.793 7 L CB -0.499 41.688 42.059 0.213 0.000 0.896 7 L HN -0.470 7.797 8.230 0.132 0.043 0.441 8 H N -0.503 118.635 119.070 0.114 0.000 4.436 8 H HA -0.255 4.361 4.556 0.100 0.000 0.198 8 H C 1.306 176.778 175.328 0.241 0.000 1.153 8 H CA 1.412 57.539 56.048 0.131 0.000 1.483 8 H CB -1.499 28.313 29.762 0.083 0.000 1.703 8 H HN 0.008 8.321 8.280 0.248 0.116 0.788 9 G N 6.342 115.287 108.800 0.243 0.000 4.039 9 G HA2 -0.423 3.594 3.960 0.096 0.000 0.220 9 G HA3 -0.423 3.644 3.960 0.178 0.000 0.220 9 G C 0.722 175.812 174.900 0.317 0.000 1.391 9 G CA 1.200 46.422 45.100 0.203 0.000 0.920 9 G HN 0.532 8.882 8.290 0.176 0.045 0.599 10 Y N 3.652 124.086 120.300 0.223 0.000 2.885 10 Y HA 0.001 4.763 4.550 0.354 0.000 0.380 10 Y C 0.428 176.564 175.900 0.393 0.000 1.064 10 Y CA -1.693 56.571 58.100 0.273 0.000 1.676 10 Y CB -2.265 36.189 38.460 -0.009 0.000 1.633 10 Y HN -0.286 8.364 8.280 0.761 0.086 0.473 11 F N 3.959 124.105 119.950 0.327 0.000 2.043 11 F HA -0.502 4.198 4.527 0.180 -0.065 0.297 11 F C 0.955 176.870 175.800 0.191 0.000 1.118 11 F CA 4.304 62.426 58.000 0.205 0.000 1.202 11 F CB -0.086 38.987 39.000 0.122 0.000 0.965 11 F HN -0.022 8.489 8.300 0.539 0.113 0.482 12 V N -2.266 117.706 119.914 0.096 0.000 2.453 12 V HA -0.415 3.526 4.120 -0.299 0.000 0.252 12 V C 0.884 176.850 176.094 -0.214 0.000 1.068 12 V CA 3.165 65.376 62.300 -0.147 0.000 1.070 12 V CB -0.576 31.185 31.823 -0.104 0.000 0.664 12 V HN 0.124 8.554 8.190 0.401 0.000 0.461 13 F N -2.720 117.206 119.950 -0.039 0.000 2.558 13 F HA -0.061 4.449 4.527 -0.029 0.000 0.298 13 F C 1.230 176.961 175.800 -0.114 0.000 1.119 13 F CA 0.846 58.824 58.000 -0.036 0.000 1.451 13 F CB -0.047 38.978 39.000 0.042 0.000 1.091 13 F HN -0.659 7.786 8.300 0.513 0.163 0.563 14 G N 1.048 109.836 108.800 -0.020 0.000 2.178 14 G HA2 -0.074 3.850 3.960 -0.060 0.000 0.276 14 G HA3 -0.074 3.784 3.960 -0.169 0.000 0.276 14 G C -1.517 173.324 174.900 -0.098 0.000 1.038 14 G CA -0.899 44.145 45.100 -0.093 0.000 1.177 14 G HN -0.359 7.722 8.290 -0.077 0.163 0.396 15 P HA -0.076 4.313 4.420 -0.053 0.000 0.204 15 P C 0.798 178.068 177.300 -0.051 0.000 1.215 15 P CA 0.854 63.919 63.100 -0.058 0.000 0.908 15 P CB 0.755 32.429 31.700 -0.042 0.000 0.738 16 T N 1.094 115.622 114.554 -0.043 0.000 3.624 16 T HA -0.016 4.322 4.350 -0.019 0.000 0.231 16 T C 0.232 174.915 174.700 -0.027 0.000 0.865 16 T CA -0.064 62.021 62.100 -0.025 0.000 0.926 16 T CB -1.759 67.105 68.868 -0.007 0.000 1.189 16 T HN -0.156 8.354 8.240 -0.057 -0.303 0.640 17 G N 2.997 111.778 108.800 -0.033 0.000 4.297 17 G HA2 -0.517 3.421 3.960 -0.037 0.000 0.359 17 G HA3 -0.517 3.439 3.960 -0.006 0.000 0.359 17 G C -0.211 174.695 174.900 0.010 0.000 1.454 17 G CA 1.963 47.052 45.100 -0.018 0.000 1.272 17 G HN 0.201 8.358 8.290 -0.046 0.105 0.797 18 C N 4.213 123.529 119.300 0.026 0.000 2.543 18 C HA -0.284 4.253 4.460 0.128 0.000 0.281 18 C C -0.382 174.643 174.990 0.060 0.000 1.276 18 C CA 0.700 59.766 59.018 0.081 0.000 1.700 18 C CB 1.327 29.107 27.740 0.067 0.000 2.093 18 C HN -0.046 8.153 8.230 0.007 0.035 0.488 19 N N -3.746 114.896 118.700 -0.098 0.000 2.925 19 N HA -0.365 4.412 4.740 -0.128 -0.113 0.244 19 N C 0.240 175.314 175.510 -0.727 0.000 1.000 19 N CA 1.178 54.067 53.050 -0.268 0.000 0.895 19 N CB -1.986 36.337 38.487 -0.272 0.000 1.119 19 N HN -0.356 7.988 8.380 -0.060 0.000 0.569 20 L N -0.395 120.477 121.223 -0.584 0.000 2.017 20 L HA -0.375 3.220 4.340 -1.242 0.000 0.208 20 L C 0.019 176.694 176.870 -0.324 0.000 1.073 20 L CA 4.131 58.635 54.840 -0.560 0.000 0.745 20 L CB -0.171 41.860 42.059 -0.046 0.000 0.894 20 L HN -0.834 7.201 8.230 -0.242 0.049 0.432 21 E N -0.424 119.667 120.200 -0.182 0.000 2.051 21 E HA -0.325 3.972 4.350 -0.089 0.000 0.192 21 E C 2.010 178.531 176.600 -0.132 0.000 0.991 21 E CA 2.404 58.736 56.400 -0.113 0.000 0.799 21 E CB -1.917 27.742 29.700 -0.069 0.000 0.748 21 E HN 0.199 8.431 8.360 -0.169 0.027 0.449 22 G N -1.327 107.403 108.800 -0.117 0.000 2.414 22 G HA2 -0.204 3.659 3.960 -0.162 0.000 0.215 22 G HA3 -0.204 3.792 3.960 0.060 0.000 0.215 22 G C 0.856 175.573 174.900 -0.304 0.000 1.188 22 G CA 1.274 46.302 45.100 -0.121 0.000 0.783 22 G HN -0.141 8.086 8.290 -0.104 0.000 0.537 23 F N -0.134 119.594 119.950 -0.370 0.000 2.536 23 F HA 0.404 4.866 4.527 -0.109 0.000 0.278 23 F C 1.890 177.603 175.800 -0.146 0.000 0.945 23 F CA 1.304 59.148 58.000 -0.261 0.000 1.244 23 F CB 2.000 40.857 39.000 -0.238 0.000 1.118 23 F HN 0.059 8.161 8.300 -0.151 0.108 0.725 24 F N -0.806 119.253 119.950 0.181 0.000 2.259 24 F HA 0.066 4.666 4.527 0.123 0.000 0.298 24 F C 2.404 178.238 175.800 0.057 0.000 1.088 24 F CA -0.866 57.197 58.000 0.104 0.000 1.358 24 F CB -1.659 37.378 39.000 0.060 0.000 1.040 24 F HN -0.720 6.862 8.300 -1.196 0.000 0.505 25 A N -0.761 122.089 122.820 0.050 0.000 1.883 25 A HA -0.388 3.965 4.320 0.054 0.000 0.217 25 A C 1.323 178.914 177.584 0.012 0.000 1.186 25 A CA 4.159 56.210 52.037 0.023 0.000 0.624 25 A CB -0.821 18.162 19.000 -0.028 0.000 0.822 25 A HN 0.480 8.487 8.150 -0.071 0.100 0.444 26 T N -1.172 113.366 114.554 -0.027 0.000 2.623 26 T HA -0.289 4.039 4.350 -0.037 0.000 0.254 26 T C 1.699 176.401 174.700 0.004 0.000 1.075 26 T CA 2.586 64.661 62.100 -0.042 0.000 1.177 26 T CB -0.280 68.516 68.868 -0.120 0.000 0.869 26 T HN -0.354 7.848 8.240 -0.063 0.000 0.403 27 L N 1.441 122.683 121.223 0.031 0.000 2.416 27 L HA -0.183 4.186 4.340 0.049 0.000 0.243 27 L C -0.376 176.581 176.870 0.145 0.000 1.373 27 L CA 0.402 55.293 54.840 0.085 0.000 1.227 27 L CB -2.749 39.383 42.059 0.122 0.000 1.428 27 L HN -0.022 8.213 8.230 0.008 0.000 0.425 28 G N 1.417 110.280 108.800 0.105 0.000 4.444 28 G HA2 -0.162 3.856 3.960 0.096 0.000 0.158 28 G HA3 -0.162 3.961 3.960 0.158 -0.068 0.158 28 G C 0.110 175.058 174.900 0.079 0.000 1.789 28 G CA 0.439 45.607 45.100 0.113 0.000 0.886 28 G HN 0.295 8.560 8.290 0.068 0.065 0.284 29 G N 1.550 110.398 108.800 0.079 0.000 2.402 29 G HA2 -0.249 3.743 3.960 0.053 0.000 0.216 29 G HA3 -0.249 3.781 3.960 0.050 -0.040 0.216 29 G C -0.368 174.551 174.900 0.031 0.000 1.162 29 G CA 0.272 45.403 45.100 0.053 0.000 0.777 29 G HN -0.089 8.192 8.290 0.101 0.070 0.539 30 E N -3.028 117.186 120.200 0.022 0.000 8.389 30 E HA -0.387 4.057 4.350 0.000 -0.094 0.467 30 E C -1.561 175.039 176.600 -0.001 0.000 0.984 30 E CA 0.702 57.105 56.400 0.006 0.000 1.717 30 E CB 0.234 29.938 29.700 0.007 0.000 0.997 30 E HN -0.070 8.213 8.360 0.027 0.093 0.263 31 I N 0.000 120.564 120.570 -0.010 0.000 2.984 31 I HA 0.000 4.164 4.170 -0.011 0.000 0.288 31 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 31 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 31 I HN 0.000 8.202 8.210 -0.013 0.000 0.494