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_H 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 0.000 176.986 177.300 -0.524 0.000 1.155 1406 P CA 0.000 62.233 63.100 -1.445 0.000 0.800 1406 P CB 0.000 30.577 31.700 -1.871 0.000 0.726 1407 Y N 0.677 120.666 120.300 -0.518 0.000 2.425 1407 Y HA 0.617 5.166 4.550 -0.000 0.000 0.344 1407 Y C -0.954 174.766 175.900 -0.300 0.000 0.969 1407 Y CA -1.070 56.764 58.100 -0.443 0.000 1.052 1407 Y CB 1.541 39.732 38.460 -0.448 0.000 1.215 1407 Y HN 0.789 nan 8.280 nan 0.000 0.451 1408 C N 8.124 126.751 119.300 -1.121 0.000 2.264 1408 C HA 0.328 4.788 4.460 -0.000 0.000 0.324 1408 C C 1.079 175.583 174.990 -0.810 0.000 1.267 1408 C CA -0.397 58.157 59.018 -0.772 0.000 1.618 1408 C CB -0.447 26.726 27.740 -0.944 0.000 2.278 1408 C HN 1.000 nan 8.230 nan 0.000 0.499 1409 E N 4.426 124.437 120.200 -0.316 0.000 2.418 1409 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 1409 E C 1.301 177.839 176.600 -0.104 0.000 1.026 1409 E CA 0.994 57.330 56.400 -0.107 0.000 0.862 1409 E CB 0.035 29.785 29.700 0.082 0.000 0.799 1409 E HN 0.884 nan 8.360 nan 0.000 0.518 1410 I N 0.526 121.024 120.570 -0.120 0.000 2.339 1410 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 1410 I C 2.147 178.219 176.117 -0.075 0.000 1.096 1410 I CA 0.696 61.963 61.300 -0.055 0.000 1.408 1410 I CB -0.202 37.794 38.000 -0.007 0.000 1.092 1410 I HN 0.139 nan 8.210 nan 0.000 0.423 1411 C N 0.397 119.620 119.300 -0.128 0.000 2.514 1411 C HA 0.049 4.509 4.460 -0.000 0.000 0.271 1411 C C 0.955 175.840 174.990 -0.176 0.000 1.399 1411 C CA -0.157 58.795 59.018 -0.109 0.000 1.765 1411 C CB -1.278 26.426 27.740 -0.060 0.000 1.893 1411 C HN 0.517 nan 8.230 nan 0.000 0.531 1412 E N 0.274 120.289 120.200 -0.308 0.000 2.271 1412 E HA -0.234 4.116 4.350 -0.000 0.000 0.223 1412 E C -0.213 176.206 176.600 -0.301 0.000 1.223 1412 E CA 0.669 56.909 56.400 -0.267 0.000 0.704 1412 E CB -1.282 28.395 29.700 -0.039 0.000 1.194 1412 E HN 0.871 nan 8.360 nan 0.000 0.375 1413 M N -2.354 116.857 119.600 -0.648 0.000 2.578 1413 M HA 0.600 5.080 4.480 -0.000 0.000 0.276 1413 M C -1.192 174.746 176.300 -0.603 0.000 1.245 1413 M CA -0.947 54.127 55.300 -0.377 0.000 0.871 1413 M CB 1.507 34.020 32.600 -0.145 0.000 1.722 1413 M HN -0.132 nan 8.290 nan 0.000 0.473 1414 F N 0.606 120.515 119.950 -0.068 0.000 2.371 1414 F HA 0.741 5.268 4.527 -0.000 0.000 0.329 1414 F C 1.285 177.004 175.800 -0.135 0.000 1.107 1414 F CA 1.492 59.451 58.000 -0.069 0.000 1.137 1414 F CB 1.741 40.758 39.000 0.029 0.000 1.214 1414 F HN 0.953 nan 8.300 nan 0.000 0.536 1415 G N 0.369 109.157 108.800 -0.020 0.000 3.345 1415 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.199 1415 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.199 1415 G C -0.401 174.477 174.900 -0.036 0.000 1.057 1415 G CA 0.019 45.122 45.100 0.005 0.000 0.865 1415 G HN 0.956 nan 8.290 nan 0.000 0.449 1416 H N -1.479 117.430 119.070 -0.267 0.000 3.017 1416 H HA 0.525 5.080 4.556 -0.000 0.000 0.346 1416 H C -1.421 173.725 175.328 -0.304 0.000 1.286 1416 H CA -1.562 54.306 56.048 -0.299 0.000 1.120 1416 H CB 0.216 29.899 29.762 -0.131 0.000 1.860 1416 H HN 0.244 nan 8.280 nan 0.000 0.542 1417 W N 0.226 121.549 121.300 0.039 0.000 2.313 1417 W HA 0.553 5.213 4.660 0.000 0.000 0.328 1417 W C 1.384 177.903 176.519 0.000 0.000 1.197 1417 W CA -0.305 57.027 57.345 -0.022 0.000 1.235 1417 W CB 1.272 30.752 29.460 0.032 0.000 1.158 1417 W HN 0.844 nan 8.180 nan 0.000 0.578 1418 A N 0.855 123.805 122.820 0.217 0.000 1.978 1418 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 1418 A C 2.008 179.684 177.584 0.153 0.000 1.170 1418 A CA 2.323 54.434 52.037 0.123 0.000 0.636 1418 A CB -1.212 17.828 19.000 0.067 0.000 0.810 1418 A HN 0.724 nan 8.150 nan 0.000 0.448 1419 T N -0.233 114.421 114.554 0.167 0.000 2.881 1419 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 1419 T C 1.167 175.946 174.700 0.132 0.000 1.068 1419 T CA 1.676 63.846 62.100 0.117 0.000 1.131 1419 T CB -0.508 68.405 68.868 0.076 0.000 0.871 1419 T HN 0.513 nan 8.240 nan 0.000 0.479 1420 N N 0.419 119.239 118.700 0.199 0.000 2.235 1420 N HA 0.147 4.887 4.740 -0.000 0.000 0.209 1420 N C -0.153 175.433 175.510 0.127 0.000 1.122 1420 N CA -0.075 53.071 53.050 0.159 0.000 0.845 1420 N CB -0.307 38.293 38.487 0.189 0.000 1.004 1420 N HN 0.351 nan 8.380 nan 0.000 0.499 1421 C N 2.085 121.486 119.300 0.168 0.000 2.576 1421 C HA 0.218 4.678 4.460 -0.000 0.000 0.401 1421 C C 0.475 175.485 174.990 0.034 0.000 1.314 1421 C CA -0.710 58.379 59.018 0.118 0.000 1.855 1421 C CB -0.860 26.994 27.740 0.191 0.000 2.537 1421 C HN 0.271 nan 8.230 nan 0.000 0.578 1422 N N 4.428 123.114 118.700 -0.023 0.000 2.968 1422 N HA 0.068 4.808 4.740 -0.000 0.000 0.271 1422 N C 0.614 176.130 175.510 0.010 0.000 1.174 1422 N CA 0.127 53.170 53.050 -0.011 0.000 1.096 1422 N CB 0.415 38.884 38.487 -0.030 0.000 1.403 1422 N HN 0.796 nan 8.380 nan 0.000 0.522 1423 D N -0.304 120.110 120.400 0.024 0.000 2.328 1423 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 1423 D C 0.324 176.639 176.300 0.025 0.000 1.066 1423 D CA 0.075 54.095 54.000 0.033 0.000 0.861 1423 D CB 0.142 40.965 40.800 0.038 0.000 0.912 1423 D HN 0.289 nan 8.370 nan 0.000 0.521 1424 D N -0.348 120.059 120.400 0.011 0.000 2.363 1424 D HA -0.025 4.615 4.640 -0.000 0.000 0.214 1424 D C 0.107 176.397 176.300 -0.018 0.000 1.093 1424 D CA -0.212 53.788 54.000 -0.000 0.000 0.837 1424 D CB -0.155 40.641 40.800 -0.007 0.000 0.948 1424 D HN -0.033 nan 8.370 nan 0.000 0.507 1425 E N 0.940 121.132 120.200 -0.013 0.000 2.338 1425 E HA 0.298 4.647 4.350 -0.000 0.000 0.272 1425 E C 0.432 177.006 176.600 -0.044 0.000 1.029 1425 E CA 0.205 56.566 56.400 -0.065 0.000 0.872 1425 E CB 1.317 31.002 29.700 -0.026 0.000 1.015 1425 E HN 0.370 nan 8.360 nan 0.000 0.417 1426 T N -0.490 113.961 114.554 -0.172 0.000 2.906 1426 T HA 0.749 5.099 4.350 -0.000 0.000 0.295 1426 T C -0.399 174.128 174.700 -0.287 0.000 1.075 1426 T CA -0.707 61.350 62.100 -0.071 0.000 1.005 1426 T CB 0.848 69.695 68.868 -0.036 0.000 1.136 1426 T HN 0.247 nan 8.240 nan 0.000 0.498 1427 F N 0.000 119.947 119.950 -0.006 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 -0.006 0.000 1.145 1427 F HN 0.000 nan 8.300 nan 0.000 0.574