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 2g3q_1_A DATA FIRST_RESID 1339 DATA SEQUENCE TTPKSLAVEE LSGMGFTEEE AHNALEKCNW DLEAATNFLL DSA 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 1339 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 1339 T C 0.000 174.691 174.700 -0.015 0.000 1.109 1339 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1339 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 1340 T N 3.420 117.960 114.554 -0.023 0.000 2.934 1340 T HA 0.122 4.443 4.350 -0.048 0.000 0.306 1340 T C 0.546 175.226 174.700 -0.033 0.000 1.042 1340 T CA -1.287 60.788 62.100 -0.041 0.000 1.145 1340 T CB 1.350 70.185 68.868 -0.056 0.000 0.982 1340 T HN -0.087 8.141 8.240 -0.021 0.000 0.544 1341 P HA -0.130 4.293 4.420 0.005 0.000 0.215 1341 P C 1.651 178.948 177.300 -0.004 0.000 1.157 1341 P CA 2.094 65.180 63.100 -0.024 0.000 0.863 1341 P CB 0.429 32.101 31.700 -0.046 0.000 0.787 1342 K N -2.377 117.950 120.400 -0.122 0.000 2.059 1342 K HA -0.399 3.871 4.320 -0.083 0.000 0.212 1342 K C 2.510 179.209 176.600 0.165 0.000 1.050 1342 K CA 3.782 59.968 56.287 -0.168 0.000 0.927 1342 K CB -0.616 31.491 32.500 -0.654 0.000 0.714 1342 K HN -0.097 8.037 8.250 -0.193 0.000 0.447 1343 S N -2.219 113.518 115.700 0.062 0.000 2.414 1343 S HA -0.131 4.421 4.470 0.137 0.000 0.227 1343 S C 1.723 176.374 174.600 0.085 0.000 1.022 1343 S CA 2.235 60.487 58.200 0.086 0.000 0.958 1343 S CB -0.129 63.087 63.200 0.027 0.000 0.797 1343 S HN -0.792 7.508 8.310 -0.016 0.000 0.493 1344 L N 2.149 123.411 121.223 0.064 0.000 2.042 1344 L HA -0.337 4.029 4.340 0.042 0.000 0.210 1344 L C 0.985 177.905 176.870 0.084 0.000 1.076 1344 L CA 2.918 57.792 54.840 0.057 0.000 0.749 1344 L CB -0.572 41.511 42.059 0.039 0.000 0.893 1344 L HN -0.114 8.056 8.230 0.044 0.087 0.432 1345 A N -1.503 121.394 122.820 0.128 0.000 1.877 1345 A HA -0.303 4.087 4.320 0.116 0.000 0.216 1345 A C 1.876 179.546 177.584 0.144 0.000 1.186 1345 A CA 3.372 55.497 52.037 0.148 0.000 0.620 1345 A CB -0.923 18.204 19.000 0.211 0.000 0.822 1345 A HN 0.118 8.355 8.150 0.145 0.000 0.443 1346 V N -2.237 117.778 119.914 0.169 0.000 2.490 1346 V HA -0.534 3.676 4.120 0.150 0.000 0.250 1346 V C 2.328 178.478 176.094 0.093 0.000 1.061 1346 V CA 4.665 67.050 62.300 0.142 0.000 1.064 1346 V CB -0.660 31.251 31.823 0.147 0.000 0.670 1346 V HN -0.695 7.624 8.190 0.214 0.000 0.461 1347 E N -0.732 119.511 120.200 0.071 0.000 2.028 1347 E HA -0.342 4.024 4.350 0.027 0.000 0.191 1347 E C 2.427 179.039 176.600 0.019 0.000 0.988 1347 E CA 2.823 59.245 56.400 0.036 0.000 0.799 1347 E CB -0.564 29.153 29.700 0.029 0.000 0.755 1347 E HN -0.257 8.037 8.360 0.084 0.116 0.447 1348 E N -0.551 119.668 120.200 0.032 0.000 2.110 1348 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 1348 E C 3.149 179.746 176.600 -0.006 0.000 0.988 1348 E CA 2.342 58.751 56.400 0.016 0.000 0.804 1348 E CB -0.127 29.595 29.700 0.037 0.000 0.745 1348 E HN -0.548 7.842 8.360 0.050 0.000 0.458 1349 L N -1.901 119.349 121.223 0.044 0.000 2.217 1349 L HA -0.148 4.219 4.340 0.046 0.000 0.211 1349 L C 2.458 179.220 176.870 -0.179 0.000 1.107 1349 L CA 2.072 56.951 54.840 0.066 0.000 0.783 1349 L CB -0.323 41.922 42.059 0.310 0.000 0.919 1349 L HN 0.047 8.314 8.230 0.079 0.011 0.442 1350 S N -1.907 113.746 115.700 -0.079 0.000 2.474 1350 S HA -0.095 4.574 4.470 -0.118 -0.271 0.235 1350 S C 1.291 175.774 174.600 -0.195 0.000 0.997 1350 S CA 1.745 59.877 58.200 -0.115 0.000 0.949 1350 S CB 0.161 63.347 63.200 -0.023 0.000 0.766 1350 S HN -0.464 7.709 8.310 -0.006 0.133 0.517 1351 G N -1.138 107.552 108.800 -0.183 0.000 3.702 1351 G HA2 0.186 4.061 3.960 -0.141 0.000 0.288 1351 G HA3 0.186 4.083 3.960 -0.105 0.000 0.288 1351 G C -0.620 174.151 174.900 -0.215 0.000 1.193 1351 G CA 0.062 45.066 45.100 -0.160 0.000 0.952 1351 G HN -0.489 7.550 8.290 -0.147 0.163 0.544 1352 M N -0.417 118.939 119.600 -0.407 0.000 2.627 1352 M HA 0.138 4.484 4.480 -0.223 0.000 0.236 1352 M C 0.276 176.327 176.300 -0.415 0.000 1.483 1352 M CA 0.669 55.719 55.300 -0.416 0.000 1.139 1352 M CB 2.361 34.651 32.600 -0.517 0.000 1.399 1352 M HN -0.612 7.255 8.290 -0.560 0.088 0.549 1353 G N -3.256 105.157 108.800 -0.644 0.000 4.470 1353 G HA2 -0.046 3.828 3.960 -0.143 0.000 0.220 1353 G HA3 -0.046 3.865 3.960 -0.082 0.000 0.220 1353 G C -1.153 173.701 174.900 -0.076 0.000 0.780 1353 G CA 0.273 45.223 45.100 -0.250 0.000 0.977 1353 G HN -0.217 7.485 8.290 -0.981 0.000 0.749 1354 F N -2.455 117.507 119.950 0.020 0.000 2.626 1354 F HA 0.573 5.112 4.527 0.020 0.000 0.311 1354 F C -1.448 174.364 175.800 0.020 0.000 1.088 1354 F CA -3.140 54.873 58.000 0.022 0.000 0.949 1354 F CB 0.544 39.561 39.000 0.029 0.000 1.322 1354 F HN -0.597 7.087 8.300 -1.026 0.000 0.461 1355 T N -4.159 110.517 114.554 0.202 0.000 2.698 1355 T HA -0.025 4.363 4.350 0.063 0.000 0.295 1355 T C 1.270 176.057 174.700 0.144 0.000 1.007 1355 T CA -0.096 62.075 62.100 0.117 0.000 0.980 1355 T CB 1.477 70.398 68.868 0.088 0.000 1.036 1355 T HN -0.017 8.357 8.240 0.223 0.000 0.526 1356 E N -0.064 120.190 120.200 0.090 0.000 2.274 1356 E HA -0.284 4.133 4.350 0.112 0.000 0.194 1356 E C 1.692 178.353 176.600 0.102 0.000 0.996 1356 E CA 2.876 59.329 56.400 0.089 0.000 0.840 1356 E CB -0.221 29.506 29.700 0.045 0.000 0.772 1356 E HN 0.465 8.863 8.360 0.063 0.000 0.491 1357 E N 0.207 120.462 120.200 0.091 0.000 2.015 1357 E HA -0.329 4.093 4.350 0.119 0.000 0.191 1357 E C 2.002 178.651 176.600 0.082 0.000 0.991 1357 E CA 3.071 59.528 56.400 0.095 0.000 0.802 1357 E CB -0.404 29.337 29.700 0.069 0.000 0.759 1357 E HN -0.390 7.986 8.360 0.081 0.032 0.447 1358 E N -1.645 118.598 120.200 0.071 0.000 2.085 1358 E HA -0.300 4.039 4.350 -0.017 0.000 0.194 1358 E C 2.378 178.961 176.600 -0.028 0.000 0.994 1358 E CA 2.654 59.066 56.400 0.019 0.000 0.801 1358 E CB -0.540 29.187 29.700 0.046 0.000 0.743 1358 E HN -0.720 7.697 8.360 0.094 0.000 0.453 1359 A N -1.353 121.516 122.820 0.083 0.000 1.969 1359 A HA -0.279 4.043 4.320 0.004 0.000 0.218 1359 A C 1.195 178.760 177.584 -0.031 0.000 1.169 1359 A CA 2.994 55.076 52.037 0.075 0.000 0.635 1359 A CB -0.870 18.271 19.000 0.235 0.000 0.810 1359 A HN -0.464 7.774 8.150 0.163 0.009 0.445 1360 H N 0.516 119.510 119.070 -0.126 0.000 2.293 1360 H HA -0.413 3.975 4.556 -0.279 0.000 0.300 1360 H C 1.840 176.929 175.328 -0.399 0.000 1.082 1360 H CA 3.818 59.724 56.048 -0.236 0.000 1.308 1360 H CB 0.434 30.127 29.762 -0.116 0.000 1.375 1360 H HN -0.162 8.067 8.280 0.127 0.127 0.495 1361 N N -0.239 118.204 118.700 -0.428 0.000 2.069 1361 N HA -0.341 3.994 4.740 -0.676 0.000 0.191 1361 N C 1.972 177.067 175.510 -0.692 0.000 1.031 1361 N CA 3.042 55.759 53.050 -0.554 0.000 0.852 1361 N CB -0.688 37.588 38.487 -0.352 0.000 1.018 1361 N HN -0.320 7.941 8.380 -0.199 0.000 0.423 1362 A N 0.517 122.924 122.820 -0.689 0.000 1.873 1362 A HA -0.323 2.889 4.320 -1.847 0.000 0.218 1362 A C 2.002 179.177 177.584 -0.682 0.000 1.193 1362 A CA 3.058 54.519 52.037 -0.960 0.000 0.629 1362 A CB -0.472 18.207 19.000 -0.534 0.000 0.826 1362 A HN -0.297 7.566 8.150 -0.479 0.000 0.447 1363 L N -1.466 119.445 121.223 -0.521 0.000 1.970 1363 L HA -0.448 3.724 4.340 -0.280 0.000 0.212 1363 L C 3.122 179.573 176.870 -0.699 0.000 1.071 1363 L CA 3.018 57.571 54.840 -0.479 0.000 0.751 1363 L CB -0.122 41.666 42.059 -0.452 0.000 0.889 1363 L HN -0.177 7.777 8.230 -0.460 0.000 0.432 1364 E N -0.993 118.537 120.200 -1.116 0.000 2.035 1364 E HA -0.480 2.875 4.350 -1.657 0.000 0.204 1364 E C 2.852 179.133 176.600 -0.532 0.000 1.025 1364 E CA 3.254 58.994 56.400 -1.100 0.000 0.835 1364 E CB -0.461 28.679 29.700 -0.933 0.000 0.764 1364 E HN -0.263 7.396 8.360 -1.168 0.000 0.457 1365 K N -0.311 119.801 120.400 -0.479 0.000 2.020 1365 K HA -0.296 3.893 4.320 -0.217 0.000 0.212 1365 K C 2.267 178.748 176.600 -0.199 0.000 1.050 1365 K CA 2.723 58.827 56.287 -0.306 0.000 0.929 1365 K CB -0.085 32.199 32.500 -0.361 0.000 0.714 1365 K HN -0.342 7.554 8.250 -0.590 0.000 0.443 1366 C N -3.759 115.399 119.300 -0.236 0.000 2.443 1366 C HA -0.138 4.311 4.460 -0.019 0.000 0.290 1366 C C -0.458 174.504 174.990 -0.046 0.000 1.476 1366 C CA 1.512 60.477 59.018 -0.088 0.000 1.772 1366 C CB -0.309 27.390 27.740 -0.068 0.000 1.714 1366 C HN -0.307 7.691 8.230 -0.386 0.000 0.562 1367 N N -2.225 116.429 118.700 -0.075 0.000 3.186 1367 N HA -0.305 4.536 4.740 0.052 -0.070 0.248 1367 N C -1.603 173.999 175.510 0.154 0.000 1.108 1367 N CA 0.332 53.405 53.050 0.039 0.000 0.674 1367 N CB -2.262 36.261 38.487 0.059 0.000 1.073 1367 N HN 0.132 8.172 8.380 -0.179 0.232 0.571 1368 W N -6.365 114.912 121.300 -0.038 0.000 6.105 1368 W HA -0.526 4.076 4.660 -0.024 0.044 0.377 1368 W C -1.280 175.237 176.519 -0.004 0.000 1.366 1368 W CA 1.612 58.946 57.345 -0.018 0.000 1.011 1368 W CB -1.598 27.860 29.460 -0.003 0.000 2.481 1368 W HN 0.254 8.082 8.180 -0.266 0.192 1.597 1369 D N -1.381 119.094 120.400 0.124 0.000 2.249 1369 D HA 0.164 4.882 4.640 0.129 0.000 0.246 1369 D C -0.087 176.261 176.300 0.080 0.000 1.114 1369 D CA -0.058 54.003 54.000 0.102 0.000 0.854 1369 D CB 1.550 42.390 40.800 0.067 0.000 1.132 1369 D HN -0.864 7.495 8.370 0.040 0.035 0.461 1370 L N 5.707 126.989 121.223 0.098 0.000 1.961 1370 L HA -0.303 4.098 4.340 0.101 0.000 0.210 1370 L C 0.703 177.621 176.870 0.080 0.000 1.072 1370 L CA 3.905 58.801 54.840 0.094 0.000 0.749 1370 L CB 0.112 42.229 42.059 0.095 0.000 0.889 1370 L HN 0.434 8.727 8.230 0.106 0.000 0.432 1371 E N -0.292 119.950 120.200 0.071 0.000 2.097 1371 E HA -0.433 3.959 4.350 0.071 0.000 0.196 1371 E C 1.574 178.212 176.600 0.063 0.000 1.000 1371 E CA 3.154 59.593 56.400 0.065 0.000 0.804 1371 E CB -1.357 28.375 29.700 0.053 0.000 0.740 1371 E HN 0.183 8.584 8.360 0.068 0.000 0.454 1372 A N -1.996 120.858 122.820 0.057 0.000 1.969 1372 A HA -0.162 4.195 4.320 0.061 0.000 0.218 1372 A C 2.057 179.685 177.584 0.073 0.000 1.169 1372 A CA 2.460 54.533 52.037 0.060 0.000 0.635 1372 A CB -1.181 17.848 19.000 0.049 0.000 0.810 1372 A HN 0.253 8.430 8.150 0.056 0.007 0.445 1373 A N -0.529 122.316 122.820 0.042 0.000 1.858 1373 A HA -0.313 3.982 4.320 -0.042 0.000 0.216 1373 A C 1.891 179.506 177.584 0.053 0.000 1.190 1373 A CA 2.875 54.918 52.037 0.010 0.000 0.617 1373 A CB -0.798 18.194 19.000 -0.013 0.000 0.827 1373 A HN -0.079 7.972 8.150 0.041 0.124 0.443 1374 T N 0.455 115.059 114.554 0.083 0.000 2.720 1374 T HA -0.515 3.889 4.350 0.091 0.000 0.268 1374 T C 1.970 176.701 174.700 0.051 0.000 1.037 1374 T CA 5.259 67.418 62.100 0.099 0.000 1.144 1374 T CB -0.284 68.675 68.868 0.153 0.000 0.864 1374 T HN -0.159 8.137 8.240 0.093 0.000 0.444 1375 N N 0.846 119.583 118.700 0.061 0.000 2.289 1375 N HA -0.298 4.453 4.740 0.018 0.000 0.184 1375 N C 1.436 176.957 175.510 0.018 0.000 1.016 1375 N CA 3.050 56.122 53.050 0.035 0.000 0.872 1375 N CB 0.045 38.556 38.487 0.040 0.000 0.973 1375 N HN -0.213 8.140 8.380 0.071 0.070 0.433 1376 F N 0.164 120.055 119.950 -0.099 0.000 2.113 1376 F HA -0.212 4.255 4.527 -0.100 0.000 0.297 1376 F C 0.351 176.048 175.800 -0.172 0.000 1.103 1376 F CA 3.069 60.993 58.000 -0.127 0.000 1.248 1376 F CB 0.407 39.322 39.000 -0.143 0.000 0.999 1376 F HN -0.815 7.430 8.300 0.178 0.161 0.475 1377 L N -3.644 117.563 121.223 -0.027 0.000 2.275 1377 L HA -0.263 3.970 4.340 -0.177 0.000 0.215 1377 L C 1.624 178.389 176.870 -0.176 0.000 1.119 1377 L CA 1.886 56.581 54.840 -0.240 0.000 0.790 1377 L CB -0.706 40.896 42.059 -0.761 0.000 0.919 1377 L HN -0.420 7.807 8.230 -0.006 0.000 0.443 1378 L N -1.544 119.612 121.223 -0.111 0.000 2.062 1378 L HA -0.247 4.067 4.340 -0.043 0.000 0.202 1378 L C 1.012 177.821 176.870 -0.101 0.000 1.079 1378 L CA 2.433 57.233 54.840 -0.068 0.000 0.755 1378 L CB 0.366 42.410 42.059 -0.025 0.000 0.913 1378 L HN -0.292 7.721 8.230 -0.087 0.165 0.445 1379 D N -1.736 118.581 120.400 -0.138 0.000 2.355 1379 D HA -0.047 4.520 4.640 -0.121 0.000 0.233 1379 D C 0.753 176.895 176.300 -0.263 0.000 0.997 1379 D CA 0.749 54.652 54.000 -0.161 0.000 0.920 1379 D CB 1.250 41.969 40.800 -0.135 0.000 1.063 1379 D HN -0.238 8.053 8.370 -0.133 0.000 0.465 1380 S N 1.693 117.127 115.700 -0.444 0.000 2.626 1380 S HA -0.201 3.948 4.470 -0.535 0.000 0.303 1380 S C -1.919 172.337 174.600 -0.572 0.000 1.256 1380 S CA 2.143 59.899 58.200 -0.739 0.000 1.069 1380 S CB 0.495 62.616 63.200 -1.799 0.000 0.807 1380 S HN -0.169 7.890 8.310 -0.418 0.000 0.500 1381 A N 0.000 122.596 122.820 -0.373 0.000 2.254 1381 A HA 0.000 4.209 4.320 -0.185 0.000 0.244 1381 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 1381 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 1381 A HN 0.000 7.944 8.150 -0.344 0.000 0.486