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_G 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 0.000 177.055 177.300 -0.408 0.000 1.155 1406 P CA 0.000 62.306 63.100 -1.324 0.000 0.800 1406 P CB 0.000 30.453 31.700 -2.079 0.000 0.726 1407 Y N 0.380 120.463 120.300 -0.363 0.000 2.391 1407 Y HA 0.553 5.103 4.550 0.000 0.000 0.341 1407 Y C -0.893 174.871 175.900 -0.227 0.000 0.965 1407 Y CA -0.927 56.962 58.100 -0.353 0.000 1.067 1407 Y CB 1.554 39.765 38.460 -0.414 0.000 1.199 1407 Y HN 0.820 nan 8.280 nan 0.000 0.450 1408 C N 8.280 126.955 119.300 -1.041 0.000 2.239 1408 C HA 0.295 4.755 4.460 0.000 0.000 0.325 1408 C C 1.205 175.722 174.990 -0.788 0.000 1.231 1408 C CA -0.353 58.225 59.018 -0.732 0.000 1.652 1408 C CB -0.618 26.584 27.740 -0.896 0.000 2.284 1408 C HN 1.004 nan 8.230 nan 0.000 0.499 1409 E N 4.459 124.477 120.200 -0.303 0.000 2.418 1409 E HA -0.122 4.229 4.350 0.000 0.000 0.197 1409 E C 1.349 177.888 176.600 -0.101 0.000 1.026 1409 E CA 1.085 57.422 56.400 -0.104 0.000 0.862 1409 E CB 0.007 29.756 29.700 0.081 0.000 0.799 1409 E HN 0.883 nan 8.360 nan 0.000 0.518 1410 I N 0.580 121.082 120.570 -0.113 0.000 2.235 1410 I HA -0.181 3.989 4.170 0.000 0.000 0.241 1410 I C 2.173 178.250 176.117 -0.067 0.000 1.085 1410 I CA 0.776 62.046 61.300 -0.049 0.000 1.378 1410 I CB -0.200 37.800 38.000 -0.000 0.000 1.076 1410 I HN 0.143 nan 8.210 nan 0.000 0.415 1411 C N 0.346 119.577 119.300 -0.114 0.000 2.514 1411 C HA 0.056 4.516 4.460 0.000 0.000 0.271 1411 C C 0.927 175.815 174.990 -0.170 0.000 1.399 1411 C CA -0.188 58.772 59.018 -0.096 0.000 1.765 1411 C CB -1.260 26.455 27.740 -0.041 0.000 1.893 1411 C HN 0.517 nan 8.230 nan 0.000 0.531 1412 E N 0.314 120.327 120.200 -0.311 0.000 2.271 1412 E HA -0.231 4.119 4.350 0.000 0.000 0.223 1412 E C -0.219 176.197 176.600 -0.306 0.000 1.223 1412 E CA 0.702 56.935 56.400 -0.278 0.000 0.704 1412 E CB -1.349 28.330 29.700 -0.035 0.000 1.194 1412 E HN 0.872 nan 8.360 nan 0.000 0.375 1413 M N -2.466 116.739 119.600 -0.657 0.000 2.644 1413 M HA 0.606 5.086 4.480 0.000 0.000 0.273 1413 M C -1.172 174.775 176.300 -0.589 0.000 1.253 1413 M CA -0.963 54.115 55.300 -0.370 0.000 0.852 1413 M CB 1.481 33.999 32.600 -0.136 0.000 1.708 1413 M HN -0.134 nan 8.290 nan 0.000 0.471 1414 F N 0.532 120.452 119.950 -0.050 0.000 2.371 1414 F HA 0.737 5.264 4.527 0.000 0.000 0.329 1414 F C 1.288 177.012 175.800 -0.127 0.000 1.107 1414 F CA 1.472 59.442 58.000 -0.051 0.000 1.137 1414 F CB 1.725 40.750 39.000 0.041 0.000 1.214 1414 F HN 0.953 nan 8.300 nan 0.000 0.536 1415 G N 0.382 109.183 108.800 0.001 0.000 3.211 1415 G HA2 -0.027 3.933 3.960 0.000 0.000 0.202 1415 G HA3 -0.027 3.933 3.960 0.000 0.000 0.202 1415 G C -0.397 174.492 174.900 -0.018 0.000 1.035 1415 G CA 0.020 45.129 45.100 0.014 0.000 0.846 1415 G HN 0.981 nan 8.290 nan 0.000 0.464 1416 H N -1.638 117.297 119.070 -0.225 0.000 3.014 1416 H HA 0.489 5.045 4.556 0.000 0.000 0.337 1416 H C -1.409 173.784 175.328 -0.225 0.000 1.320 1416 H CA -1.528 54.370 56.048 -0.250 0.000 1.128 1416 H CB 0.194 29.892 29.762 -0.106 0.000 1.862 1416 H HN 0.236 nan 8.280 nan 0.000 0.536 1417 W N 0.320 121.657 121.300 0.062 0.000 2.313 1417 W HA 0.530 5.190 4.660 0.000 0.000 0.328 1417 W C 1.387 177.923 176.519 0.029 0.000 1.197 1417 W CA -0.297 57.047 57.345 -0.000 0.000 1.235 1417 W CB 1.294 30.779 29.460 0.041 0.000 1.158 1417 W HN 0.849 nan 8.180 nan 0.000 0.578 1418 A N 0.926 123.893 122.820 0.245 0.000 1.978 1418 A HA -0.235 4.085 4.320 0.000 0.000 0.220 1418 A C 2.000 179.679 177.584 0.157 0.000 1.170 1418 A CA 2.336 54.458 52.037 0.142 0.000 0.636 1418 A CB -1.179 17.865 19.000 0.074 0.000 0.810 1418 A HN 0.715 nan 8.150 nan 0.000 0.448 1419 T N -0.451 114.200 114.554 0.163 0.000 2.929 1419 T HA -0.088 4.262 4.350 0.000 0.000 0.271 1419 T C 1.210 175.987 174.700 0.128 0.000 1.085 1419 T CA 1.600 63.766 62.100 0.111 0.000 1.125 1419 T CB -0.514 68.395 68.868 0.068 0.000 0.874 1419 T HN 0.503 nan 8.240 nan 0.000 0.494 1420 N N 0.383 119.200 118.700 0.195 0.000 2.230 1420 N HA 0.141 4.881 4.740 0.000 0.000 0.202 1420 N C 0.015 175.590 175.510 0.109 0.000 1.119 1420 N CA -0.067 53.074 53.050 0.151 0.000 0.851 1420 N CB -0.340 38.257 38.487 0.183 0.000 0.990 1420 N HN 0.356 nan 8.380 nan 0.000 0.497 1421 C N 1.620 121.014 119.300 0.158 0.000 2.648 1421 C HA 0.163 4.623 4.460 0.000 0.000 0.415 1421 C C 0.719 175.721 174.990 0.019 0.000 1.366 1421 C CA -0.527 58.549 59.018 0.096 0.000 1.756 1421 C CB -1.509 26.337 27.740 0.176 0.000 2.549 1421 C HN 0.369 nan 8.230 nan 0.000 0.597 1422 N N 3.711 122.388 118.700 -0.039 0.000 3.124 1422 N HA 0.067 4.807 4.740 0.000 0.000 0.284 1422 N C 0.412 175.921 175.510 -0.001 0.000 1.209 1422 N CA -0.116 52.920 53.050 -0.023 0.000 1.149 1422 N CB 0.291 38.752 38.487 -0.042 0.000 1.434 1422 N HN 0.745 nan 8.380 nan 0.000 0.529 1423 D N 0.190 120.600 120.400 0.016 0.000 2.328 1423 D HA -0.095 4.545 4.640 0.000 0.000 0.226 1423 D C 0.262 176.572 176.300 0.018 0.000 1.066 1423 D CA 0.215 54.231 54.000 0.027 0.000 0.861 1423 D CB 0.135 40.956 40.800 0.035 0.000 0.912 1423 D HN 0.418 nan 8.370 nan 0.000 0.521 1424 D N -0.502 119.900 120.400 0.002 0.000 2.363 1424 D HA -0.011 4.629 4.640 0.000 0.000 0.214 1424 D C 0.187 176.468 176.300 -0.031 0.000 1.093 1424 D CA -0.217 53.778 54.000 -0.009 0.000 0.837 1424 D CB -0.167 40.624 40.800 -0.014 0.000 0.948 1424 D HN -0.021 nan 8.370 nan 0.000 0.507 1425 E N 0.927 121.108 120.200 -0.033 0.000 2.338 1425 E HA 0.309 4.659 4.350 0.000 0.000 0.272 1425 E C 0.421 176.971 176.600 -0.084 0.000 1.029 1425 E CA 0.199 56.540 56.400 -0.098 0.000 0.872 1425 E CB 1.274 30.927 29.700 -0.078 0.000 1.015 1425 E HN 0.367 nan 8.360 nan 0.000 0.417 1426 T N -0.564 113.863 114.554 -0.211 0.000 2.906 1426 T HA 0.744 5.094 4.350 0.000 0.000 0.295 1426 T C -0.466 174.065 174.700 -0.283 0.000 1.075 1426 T CA -0.704 61.337 62.100 -0.098 0.000 1.005 1426 T CB 0.805 69.650 68.868 -0.040 0.000 1.136 1426 T HN 0.213 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