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 3e2u_1_G DATA FIRST_RESID 1404 DATA SEQUENCE ERPYCEICEM FGHWATNCND DETF 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 1404 E HA 0.000 nan 4.350 nan 0.000 0.291 1404 E C 0.000 176.597 176.600 -0.006 0.000 1.382 1404 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1404 E CB 0.000 29.706 29.700 0.010 0.000 0.812 1405 R N 2.522 122.981 120.500 -0.069 0.000 2.196 1405 R HA 0.367 4.707 4.340 0.000 0.000 0.340 1405 R C -2.430 173.790 176.300 -0.132 0.000 1.043 1405 R CA -1.551 54.465 56.100 -0.139 0.000 0.883 1405 R CB 0.515 30.615 30.300 -0.333 0.000 1.078 1405 R HN 0.117 nan 8.270 nan 0.000 0.462 1406 P HA -0.052 nan 4.420 nan 0.000 0.268 1406 P C -1.317 175.709 177.300 -0.457 0.000 1.205 1406 P CA 0.133 62.567 63.100 -1.111 0.000 0.771 1406 P CB 0.337 31.270 31.700 -1.279 0.000 0.858 1407 Y N 1.897 121.806 120.300 -0.653 0.000 2.457 1407 Y HA 0.474 5.024 4.550 -0.000 0.000 0.343 1407 Y C -1.155 174.569 175.900 -0.292 0.000 0.994 1407 Y CA -0.972 56.923 58.100 -0.341 0.000 1.031 1407 Y CB 1.410 39.706 38.460 -0.274 0.000 1.246 1407 Y HN 0.495 nan 8.280 nan 0.000 0.449 1408 C N 6.567 125.309 119.300 -0.931 0.000 2.281 1408 C HA 0.376 4.836 4.460 0.000 0.000 0.325 1408 C C 0.878 175.531 174.990 -0.562 0.000 1.282 1408 C CA -0.364 58.269 59.018 -0.642 0.000 1.640 1408 C CB -0.245 26.942 27.740 -0.921 0.000 2.288 1408 C HN 1.080 nan 8.230 nan 0.000 0.507 1409 E N 3.083 123.235 120.200 -0.079 0.000 2.152 1409 E HA -0.096 4.254 4.350 0.000 0.000 0.192 1409 E C 1.570 178.156 176.600 -0.023 0.000 0.983 1409 E CA 1.159 57.604 56.400 0.074 0.000 0.818 1409 E CB 0.086 29.860 29.700 0.124 0.000 0.758 1409 E HN 0.802 nan 8.360 nan 0.000 0.467 1410 I N 0.260 120.795 120.570 -0.058 0.000 2.142 1410 I HA -0.306 3.864 4.170 0.000 0.000 0.240 1410 I C 1.804 177.887 176.117 -0.058 0.000 1.078 1410 I CA 0.907 62.186 61.300 -0.034 0.000 1.343 1410 I CB -0.191 37.805 38.000 -0.008 0.000 1.046 1410 I HN 0.247 nan 8.210 nan 0.000 0.405 1411 C N -0.020 119.210 119.300 -0.116 0.000 2.495 1411 C HA 0.043 4.503 4.460 0.000 0.000 0.275 1411 C C 0.863 175.750 174.990 -0.171 0.000 1.392 1411 C CA -0.205 58.748 59.018 -0.109 0.000 1.766 1411 C CB -1.123 26.580 27.740 -0.062 0.000 1.933 1411 C HN 0.507 nan 8.230 nan 0.000 0.519 1412 E N 0.425 120.461 120.200 -0.274 0.000 2.252 1412 E HA -0.219 4.131 4.350 0.000 0.000 0.199 1412 E C -0.336 176.020 176.600 -0.407 0.000 1.352 1412 E CA 0.686 56.928 56.400 -0.264 0.000 0.682 1412 E CB -1.253 28.419 29.700 -0.048 0.000 1.142 1412 E HN 0.864 nan 8.360 nan 0.000 0.367 1413 M N -1.985 117.100 119.600 -0.859 0.000 2.694 1413 M HA 0.509 4.989 4.480 0.000 0.000 0.276 1413 M C -1.424 174.373 176.300 -0.839 0.000 1.167 1413 M CA -0.927 54.002 55.300 -0.618 0.000 0.849 1413 M CB 1.306 33.766 32.600 -0.234 0.000 1.705 1413 M HN -0.126 nan 8.290 nan 0.000 0.504 1414 F N 1.057 120.879 119.950 -0.214 0.000 2.410 1414 F HA 0.719 5.246 4.527 0.000 0.000 0.334 1414 F C 1.394 177.118 175.800 -0.126 0.000 1.134 1414 F CA 1.638 59.547 58.000 -0.151 0.000 1.227 1414 F CB 1.426 40.416 39.000 -0.018 0.000 1.194 1414 F HN 0.937 nan 8.300 nan 0.000 0.571 1415 G N 0.178 109.017 108.800 0.065 0.000 3.211 1415 G HA2 -0.015 3.945 3.960 0.000 0.000 0.202 1415 G HA3 -0.015 3.945 3.960 0.000 0.000 0.202 1415 G C -0.408 174.549 174.900 0.096 0.000 1.035 1415 G CA 0.046 45.200 45.100 0.089 0.000 0.846 1415 G HN 0.986 nan 8.290 nan 0.000 0.464 1416 H N -1.399 117.544 119.070 -0.211 0.000 3.014 1416 H HA 0.549 5.106 4.556 -0.000 0.000 0.337 1416 H C -1.406 173.778 175.328 -0.241 0.000 1.320 1416 H CA -1.803 54.122 56.048 -0.205 0.000 1.128 1416 H CB 0.081 29.800 29.762 -0.072 0.000 1.862 1416 H HN 0.235 nan 8.280 nan 0.000 0.536 1417 W N 0.123 121.414 121.300 -0.016 0.000 2.303 1417 W HA 0.572 5.232 4.660 0.000 0.000 0.334 1417 W C 1.473 177.923 176.519 -0.114 0.000 1.197 1417 W CA -0.221 57.082 57.345 -0.070 0.000 1.262 1417 W CB 1.074 30.543 29.460 0.015 0.000 1.153 1417 W HN 0.836 nan 8.180 nan 0.000 0.596 1418 A N 0.564 123.489 122.820 0.175 0.000 2.024 1418 A HA -0.211 4.109 4.320 0.000 0.000 0.220 1418 A C 2.007 179.665 177.584 0.123 0.000 1.164 1418 A CA 2.228 54.313 52.037 0.081 0.000 0.643 1418 A CB -1.206 17.837 19.000 0.071 0.000 0.806 1418 A HN 0.736 nan 8.150 nan 0.000 0.451 1419 T N -0.323 114.323 114.554 0.153 0.000 2.803 1419 T HA -0.119 4.231 4.350 0.000 0.000 0.269 1419 T C 1.332 176.110 174.700 0.130 0.000 1.052 1419 T CA 1.806 63.971 62.100 0.108 0.000 1.136 1419 T CB -0.435 68.473 68.868 0.067 0.000 0.864 1419 T HN 0.526 nan 8.240 nan 0.000 0.467 1420 N N 0.124 118.942 118.700 0.197 0.000 2.205 1420 N HA 0.143 4.883 4.740 0.000 0.000 0.201 1420 N C -0.007 175.638 175.510 0.226 0.000 1.128 1420 N CA -0.077 53.088 53.050 0.191 0.000 0.867 1420 N CB -0.191 38.422 38.487 0.210 0.000 0.996 1420 N HN 0.361 nan 8.380 nan 0.000 0.503 1421 C N 1.919 121.384 119.300 0.276 0.000 2.638 1421 C HA 0.102 4.562 4.460 0.000 0.000 0.410 1421 C C 0.980 176.050 174.990 0.133 0.000 1.404 1421 C CA -0.511 58.676 59.018 0.281 0.000 1.651 1421 C CB -1.488 26.388 27.740 0.226 0.000 2.495 1421 C HN 0.308 nan 8.230 nan 0.000 0.606 1422 N N 3.963 122.712 118.700 0.082 0.000 2.605 1422 N HA 0.027 4.767 4.740 0.000 0.000 0.258 1422 N C 0.424 175.972 175.510 0.064 0.000 1.156 1422 N CA -0.015 53.069 53.050 0.057 0.000 1.008 1422 N CB 0.401 38.908 38.487 0.033 0.000 1.354 1422 N HN 0.813 nan 8.380 nan 0.000 0.509 1423 D N 0.670 121.109 120.400 0.065 0.000 2.339 1423 D HA -0.073 4.567 4.640 0.000 0.000 0.217 1423 D C 0.741 177.072 176.300 0.052 0.000 1.050 1423 D CA 0.074 54.111 54.000 0.061 0.000 0.856 1423 D CB 0.195 41.028 40.800 0.056 0.000 0.922 1423 D HN 0.290 nan 8.370 nan 0.000 0.518 1424 D N 0.299 120.726 120.400 0.045 0.000 2.349 1424 D HA -0.061 4.579 4.640 0.000 0.000 0.224 1424 D C -0.023 176.298 176.300 0.035 0.000 1.029 1424 D CA 0.170 54.190 54.000 0.034 0.000 0.879 1424 D CB 0.090 40.903 40.800 0.023 0.000 0.906 1424 D HN -0.011 nan 8.370 nan 0.000 0.528 1425 E N 0.478 120.713 120.200 0.058 0.000 2.259 1425 E HA 0.194 4.544 4.350 0.000 0.000 0.281 1425 E C 0.128 176.807 176.600 0.131 0.000 1.037 1425 E CA 0.096 56.542 56.400 0.076 0.000 0.854 1425 E CB 1.271 31.048 29.700 0.129 0.000 1.051 1425 E HN 0.266 nan 8.360 nan 0.000 0.409 1426 T N -0.144 114.449 114.554 0.065 0.000 2.916 1426 T HA 0.714 5.064 4.350 0.000 0.000 0.292 1426 T C -0.428 174.300 174.700 0.047 0.000 1.055 1426 T CA -0.654 61.522 62.100 0.126 0.000 1.009 1426 T CB 0.868 69.763 68.868 0.045 0.000 1.118 1426 T HN 0.159 nan 8.240 nan 0.000 0.497 1427 F N 0.000 119.948 119.950 -0.003 0.000 2.286 1427 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1427 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 1427 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 1427 F HN 0.000 nan 8.300 nan 0.000 0.574