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_F DATA FIRST_RESID 1405 DATA SEQUENCE RPYCEICEMF GHWATNCNDD ETF 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 1405 R HA 0.000 nan 4.340 nan 0.000 0.208 1405 R C 0.000 176.279 176.300 -0.035 0.000 0.893 1405 R CA 0.000 56.108 56.100 0.013 0.000 0.921 1405 R CB 0.000 30.198 30.300 -0.170 0.000 0.687 1406 P HA 0.235 nan 4.420 nan 0.000 0.286 1406 P C -1.785 175.181 177.300 -0.557 0.000 1.269 1406 P CA -0.179 62.118 63.100 -1.338 0.000 0.787 1406 P CB 0.396 31.331 31.700 -1.275 0.000 0.920 1407 Y N 2.077 121.934 120.300 -0.739 0.000 2.406 1407 Y HA 0.458 5.008 4.550 -0.000 0.000 0.340 1407 Y C -1.017 174.651 175.900 -0.388 0.000 0.975 1407 Y CA -0.997 56.800 58.100 -0.506 0.000 1.056 1407 Y CB 1.509 39.651 38.460 -0.529 0.000 1.210 1407 Y HN 0.595 nan 8.280 nan 0.000 0.448 1408 C N 6.383 125.082 119.300 -1.002 0.000 2.273 1408 C HA 0.429 4.889 4.460 0.000 0.000 0.328 1408 C C 0.841 175.505 174.990 -0.542 0.000 1.275 1408 C CA -0.366 58.239 59.018 -0.688 0.000 1.704 1408 C CB -0.225 26.898 27.740 -1.029 0.000 2.326 1408 C HN 1.061 nan 8.230 nan 0.000 0.517 1409 E N 3.075 123.192 120.200 -0.137 0.000 2.208 1409 E HA -0.038 4.312 4.350 0.000 0.000 0.193 1409 E C 1.568 178.144 176.600 -0.039 0.000 0.988 1409 E CA 1.066 57.465 56.400 -0.001 0.000 0.828 1409 E CB 0.061 29.810 29.700 0.081 0.000 0.763 1409 E HN 0.821 nan 8.360 nan 0.000 0.478 1410 I N -0.049 120.493 120.570 -0.046 0.000 2.202 1410 I HA -0.262 3.908 4.170 0.000 0.000 0.242 1410 I C 1.656 177.755 176.117 -0.030 0.000 1.091 1410 I CA 0.756 62.049 61.300 -0.010 0.000 1.368 1410 I CB -0.162 37.857 38.000 0.032 0.000 1.058 1410 I HN 0.222 nan 8.210 nan 0.000 0.410 1411 C N 0.114 119.370 119.300 -0.072 0.000 2.495 1411 C HA 0.052 4.512 4.460 0.000 0.000 0.275 1411 C C 0.887 175.788 174.990 -0.148 0.000 1.392 1411 C CA -0.195 58.779 59.018 -0.072 0.000 1.766 1411 C CB -1.119 26.619 27.740 -0.004 0.000 1.933 1411 C HN 0.509 nan 8.230 nan 0.000 0.519 1412 E N 0.348 120.394 120.200 -0.257 0.000 2.252 1412 E HA -0.213 4.137 4.350 0.000 0.000 0.199 1412 E C -0.313 176.059 176.600 -0.381 0.000 1.352 1412 E CA 0.662 56.904 56.400 -0.263 0.000 0.682 1412 E CB -1.086 28.591 29.700 -0.038 0.000 1.142 1412 E HN 0.849 nan 8.360 nan 0.000 0.367 1413 M N -1.766 117.319 119.600 -0.859 0.000 2.562 1413 M HA 0.518 4.998 4.480 0.000 0.000 0.281 1413 M C -1.388 174.375 176.300 -0.894 0.000 1.195 1413 M CA -0.937 54.009 55.300 -0.591 0.000 0.888 1413 M CB 1.301 33.769 32.600 -0.221 0.000 1.731 1413 M HN -0.112 nan 8.290 nan 0.000 0.493 1414 F N 1.047 120.852 119.950 -0.242 0.000 2.410 1414 F HA 0.706 5.233 4.527 -0.000 0.000 0.334 1414 F C 1.408 177.094 175.800 -0.189 0.000 1.134 1414 F CA 1.751 59.645 58.000 -0.178 0.000 1.227 1414 F CB 1.473 40.470 39.000 -0.005 0.000 1.194 1414 F HN 0.940 nan 8.300 nan 0.000 0.571 1415 G N 0.117 108.905 108.800 -0.021 0.000 3.345 1415 G HA2 -0.029 3.931 3.960 0.000 0.000 0.199 1415 G HA3 -0.029 3.931 3.960 0.000 0.000 0.199 1415 G C -0.382 174.511 174.900 -0.011 0.000 1.057 1415 G CA 0.032 45.140 45.100 0.013 0.000 0.865 1415 G HN 0.980 nan 8.290 nan 0.000 0.449 1416 H N -1.358 117.554 119.070 -0.264 0.000 3.017 1416 H HA 0.559 5.115 4.556 -0.000 0.000 0.346 1416 H C -1.392 173.728 175.328 -0.347 0.000 1.286 1416 H CA -1.556 54.326 56.048 -0.277 0.000 1.120 1416 H CB 0.207 29.905 29.762 -0.106 0.000 1.860 1416 H HN 0.234 nan 8.280 nan 0.000 0.542 1417 W N 0.098 121.412 121.300 0.022 0.000 2.303 1417 W HA 0.584 5.244 4.660 0.000 0.000 0.334 1417 W C 1.404 177.923 176.519 -0.000 0.000 1.197 1417 W CA -0.286 57.039 57.345 -0.034 0.000 1.262 1417 W CB 1.097 30.577 29.460 0.033 0.000 1.153 1417 W HN 0.830 nan 8.180 nan 0.000 0.596 1418 A N 0.524 123.478 122.820 0.224 0.000 2.019 1418 A HA -0.192 4.128 4.320 0.000 0.000 0.219 1418 A C 1.890 179.581 177.584 0.178 0.000 1.164 1418 A CA 2.137 54.265 52.037 0.153 0.000 0.644 1418 A CB -1.366 17.692 19.000 0.098 0.000 0.805 1418 A HN 0.734 nan 8.150 nan 0.000 0.449 1419 T N -0.235 114.434 114.554 0.192 0.000 2.881 1419 T HA -0.123 4.227 4.350 0.000 0.000 0.270 1419 T C 1.208 175.995 174.700 0.146 0.000 1.068 1419 T CA 1.412 63.593 62.100 0.134 0.000 1.131 1419 T CB -0.353 68.569 68.868 0.091 0.000 0.871 1419 T HN 0.552 nan 8.240 nan 0.000 0.479 1420 N N 0.160 118.989 118.700 0.216 0.000 2.236 1420 N HA 0.132 4.872 4.740 0.000 0.000 0.196 1420 N C 0.397 175.994 175.510 0.144 0.000 1.114 1420 N CA -0.147 53.008 53.050 0.175 0.000 0.859 1420 N CB -0.250 38.361 38.487 0.206 0.000 0.982 1420 N HN 0.419 nan 8.380 nan 0.000 0.493 1421 C N 2.649 122.087 119.300 0.229 0.000 2.638 1421 C HA 0.129 4.589 4.460 0.000 0.000 0.410 1421 C C 0.980 175.995 174.990 0.042 0.000 1.404 1421 C CA -0.670 58.431 59.018 0.139 0.000 1.651 1421 C CB -1.389 26.502 27.740 0.252 0.000 2.495 1421 C HN 0.249 nan 8.230 nan 0.000 0.606 1422 N N 4.110 122.793 118.700 -0.028 0.000 2.739 1422 N HA 0.084 4.824 4.740 0.000 0.000 0.266 1422 N C 0.782 176.295 175.510 0.006 0.000 1.168 1422 N CA -0.035 53.006 53.050 -0.015 0.000 1.055 1422 N CB 0.190 38.653 38.487 -0.041 0.000 1.393 1422 N HN 0.819 nan 8.380 nan 0.000 0.514 1423 D N 0.747 121.163 120.400 0.026 0.000 2.349 1423 D HA -0.067 4.573 4.640 0.000 0.000 0.214 1423 D C 0.255 176.572 176.300 0.028 0.000 1.063 1423 D CA 0.112 54.135 54.000 0.039 0.000 0.847 1423 D CB 0.079 40.907 40.800 0.048 0.000 0.933 1423 D HN 0.501 nan 8.370 nan 0.000 0.513 1424 D N 0.510 120.916 120.400 0.011 0.000 2.277 1424 D HA -0.101 4.539 4.640 0.000 0.000 0.208 1424 D C 0.353 176.642 176.300 -0.019 0.000 0.962 1424 D CA 0.281 54.280 54.000 -0.002 0.000 0.865 1424 D CB -0.087 40.707 40.800 -0.009 0.000 0.939 1424 D HN 0.138 nan 8.370 nan 0.000 0.510 1425 E N 1.622 121.805 120.200 -0.027 0.000 2.376 1425 E HA 0.146 4.496 4.350 0.000 0.000 0.266 1425 E C 0.513 177.068 176.600 -0.076 0.000 1.009 1425 E CA 0.321 56.667 56.400 -0.089 0.000 0.902 1425 E CB 1.097 30.733 29.700 -0.106 0.000 0.972 1425 E HN 0.295 nan 8.360 nan 0.000 0.439 1426 T N -0.287 114.154 114.554 -0.189 0.000 2.916 1426 T HA 0.724 5.074 4.350 0.000 0.000 0.292 1426 T C -0.345 174.176 174.700 -0.299 0.000 1.055 1426 T CA -0.731 61.322 62.100 -0.079 0.000 1.009 1426 T CB 0.799 69.656 68.868 -0.018 0.000 1.118 1426 T HN 0.179 nan 8.240 nan 0.000 0.497 1427 F N 0.000 119.946 119.950 -0.007 0.000 2.286 1427 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1427 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 1427 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 1427 F HN 0.000 nan 8.300 nan 0.000 0.574