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 2hqh_1_F DATA FIRST_RESID 1406 DATA SEQUENCE PYCEICEMFG HWATNCNDDE TF 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 1406 P HA 0.000 nan 4.420 nan 0.000 0.216 1406 P C 0.000 177.048 177.300 -0.420 0.000 1.155 1406 P CA 0.000 62.326 63.100 -1.290 0.000 0.800 1406 P CB 0.000 30.354 31.700 -2.244 0.000 0.726 1407 Y N 0.340 120.402 120.300 -0.396 0.000 2.391 1407 Y HA 0.547 5.095 4.550 -0.002 0.000 0.341 1407 Y C -0.849 174.900 175.900 -0.250 0.000 0.965 1407 Y CA -0.942 56.925 58.100 -0.389 0.000 1.067 1407 Y CB 1.511 39.688 38.460 -0.472 0.000 1.199 1407 Y HN 0.819 nan 8.280 nan 0.000 0.450 1408 C N 8.290 126.966 119.300 -1.040 0.000 2.239 1408 C HA 0.306 4.765 4.460 -0.001 0.000 0.325 1408 C C 1.194 175.711 174.990 -0.788 0.000 1.231 1408 C CA -0.385 58.192 59.018 -0.735 0.000 1.652 1408 C CB -0.591 26.611 27.740 -0.897 0.000 2.284 1408 C HN 0.998 nan 8.230 nan 0.000 0.499 1409 E N 4.438 124.444 120.200 -0.323 0.000 2.418 1409 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 1409 E C 1.381 177.916 176.600 -0.110 0.000 1.026 1409 E CA 1.079 57.402 56.400 -0.127 0.000 0.862 1409 E CB -0.031 29.709 29.700 0.066 0.000 0.799 1409 E HN 0.885 nan 8.360 nan 0.000 0.518 1410 I N 0.610 121.112 120.570 -0.114 0.000 2.235 1410 I HA -0.192 3.977 4.170 -0.001 0.000 0.241 1410 I C 2.179 178.258 176.117 -0.063 0.000 1.085 1410 I CA 0.828 62.099 61.300 -0.048 0.000 1.378 1410 I CB -0.193 37.807 38.000 -0.000 0.000 1.076 1410 I HN 0.138 nan 8.210 nan 0.000 0.415 1411 C N 0.372 119.607 119.300 -0.107 0.000 2.514 1411 C HA 0.045 4.505 4.460 -0.001 0.000 0.271 1411 C C 0.953 175.850 174.990 -0.155 0.000 1.399 1411 C CA -0.156 58.809 59.018 -0.088 0.000 1.765 1411 C CB -1.337 26.383 27.740 -0.032 0.000 1.893 1411 C HN 0.514 nan 8.230 nan 0.000 0.531 1412 E N 0.317 120.348 120.200 -0.281 0.000 2.320 1412 E HA -0.235 4.114 4.350 -0.001 0.000 0.234 1412 E C -0.189 176.252 176.600 -0.264 0.000 1.183 1412 E CA 0.692 56.948 56.400 -0.241 0.000 0.713 1412 E CB -1.271 28.415 29.700 -0.023 0.000 1.226 1412 E HN 0.870 nan 8.360 nan 0.000 0.382 1413 M N -2.423 116.805 119.600 -0.620 0.000 2.644 1413 M HA 0.595 5.075 4.480 -0.001 0.000 0.273 1413 M C -1.222 174.748 176.300 -0.549 0.000 1.253 1413 M CA -0.946 54.155 55.300 -0.332 0.000 0.852 1413 M CB 1.488 34.023 32.600 -0.108 0.000 1.708 1413 M HN -0.133 nan 8.290 nan 0.000 0.471 1414 F N 0.484 120.420 119.950 -0.023 0.000 2.371 1414 F HA 0.734 5.260 4.527 -0.002 0.000 0.329 1414 F C 1.282 177.014 175.800 -0.114 0.000 1.107 1414 F CA 1.492 59.475 58.000 -0.028 0.000 1.137 1414 F CB 1.745 40.778 39.000 0.054 0.000 1.214 1414 F HN 0.950 nan 8.300 nan 0.000 0.536 1415 G N 0.379 109.185 108.800 0.009 0.000 3.211 1415 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.202 1415 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.202 1415 G C -0.399 174.491 174.900 -0.016 0.000 1.035 1415 G CA 0.020 45.133 45.100 0.023 0.000 0.846 1415 G HN 0.963 nan 8.290 nan 0.000 0.464 1416 H N -1.593 117.343 119.070 -0.224 0.000 2.981 1416 H HA 0.504 5.059 4.556 -0.001 0.000 0.327 1416 H C -1.382 173.811 175.328 -0.225 0.000 1.342 1416 H CA -1.543 54.355 56.048 -0.249 0.000 1.123 1416 H CB 0.204 29.904 29.762 -0.102 0.000 1.851 1416 H HN 0.241 nan 8.280 nan 0.000 0.531 1417 W N 0.175 121.504 121.300 0.047 0.000 2.313 1417 W HA 0.536 5.196 4.660 -0.000 0.000 0.328 1417 W C 1.374 177.900 176.519 0.012 0.000 1.197 1417 W CA -0.313 57.024 57.345 -0.014 0.000 1.235 1417 W CB 1.275 30.756 29.460 0.034 0.000 1.158 1417 W HN 0.842 nan 8.180 nan 0.000 0.578 1418 A N 0.822 123.784 122.820 0.236 0.000 1.978 1418 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 1418 A C 2.000 179.677 177.584 0.155 0.000 1.170 1418 A CA 2.286 54.403 52.037 0.134 0.000 0.636 1418 A CB -1.183 17.857 19.000 0.067 0.000 0.810 1418 A HN 0.722 nan 8.150 nan 0.000 0.448 1419 T N -0.226 114.425 114.554 0.161 0.000 2.881 1419 T HA -0.110 4.239 4.350 -0.001 0.000 0.270 1419 T C 1.350 176.128 174.700 0.130 0.000 1.068 1419 T CA 1.702 63.868 62.100 0.110 0.000 1.131 1419 T CB -0.501 68.406 68.868 0.064 0.000 0.871 1419 T HN 0.516 nan 8.240 nan 0.000 0.479 1420 N N 0.379 119.199 118.700 0.200 0.000 2.280 1420 N HA 0.119 4.859 4.740 -0.001 0.000 0.192 1420 N C 0.220 175.801 175.510 0.118 0.000 1.109 1420 N CA -0.037 53.107 53.050 0.157 0.000 0.855 1420 N CB -0.456 38.143 38.487 0.187 0.000 0.974 1420 N HN 0.377 nan 8.380 nan 0.000 0.482 1421 C N 1.670 121.072 119.300 0.169 0.000 2.648 1421 C HA 0.134 4.593 4.460 -0.001 0.000 0.419 1421 C C 0.706 175.710 174.990 0.024 0.000 1.352 1421 C CA -0.486 58.594 59.018 0.102 0.000 1.816 1421 C CB -1.393 26.457 27.740 0.184 0.000 2.598 1421 C HN 0.375 nan 8.230 nan 0.000 0.598 1422 N N 3.594 122.275 118.700 -0.033 0.000 3.124 1422 N HA 0.086 4.826 4.740 -0.001 0.000 0.284 1422 N C 0.401 175.911 175.510 0.001 0.000 1.209 1422 N CA -0.144 52.894 53.050 -0.020 0.000 1.149 1422 N CB 0.313 38.777 38.487 -0.038 0.000 1.434 1422 N HN 0.746 nan 8.380 nan 0.000 0.529 1423 D N 0.299 120.709 120.400 0.017 0.000 2.340 1423 D HA -0.112 4.527 4.640 -0.001 0.000 0.220 1423 D C 0.540 176.850 176.300 0.017 0.000 1.039 1423 D CA 0.313 54.329 54.000 0.027 0.000 0.866 1423 D CB 0.160 40.981 40.800 0.035 0.000 0.913 1423 D HN 0.443 nan 8.370 nan 0.000 0.523 1424 D N -0.058 120.343 120.400 0.001 0.000 2.339 1424 D HA -0.064 4.576 4.640 -0.001 0.000 0.217 1424 D C 0.143 176.423 176.300 -0.033 0.000 1.050 1424 D CA -0.089 53.904 54.000 -0.011 0.000 0.856 1424 D CB -0.152 40.639 40.800 -0.015 0.000 0.922 1424 D HN -0.006 nan 8.370 nan 0.000 0.518 1425 E N 1.139 121.318 120.200 -0.034 0.000 2.344 1425 E HA 0.235 4.584 4.350 -0.001 0.000 0.270 1425 E C 0.463 177.010 176.600 -0.089 0.000 1.021 1425 E CA 0.254 56.596 56.400 -0.097 0.000 0.887 1425 E CB 1.267 30.927 29.700 -0.067 0.000 0.997 1425 E HN 0.372 nan 8.360 nan 0.000 0.429 1426 T N -0.333 114.088 114.554 -0.221 0.000 2.906 1426 T HA 0.748 5.097 4.350 -0.001 0.000 0.295 1426 T C -0.386 174.106 174.700 -0.346 0.000 1.075 1426 T CA -0.705 61.325 62.100 -0.117 0.000 1.005 1426 T CB 0.879 69.716 68.868 -0.051 0.000 1.136 1426 T HN 0.236 nan 8.240 nan 0.000 0.498 1427 F N 0.000 119.947 119.950 -0.005 0.000 2.286 1427 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1427 F CA 0.000 57.997 58.000 -0.005 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