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 2ht9_1_X DATA FIRST_RESID -9 DATA SEQUENCE LGTENLYFQS ME 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 -9 L HA 0.000 nan 4.340 nan 0.000 0.249 -9 L C 0.000 176.888 176.870 0.029 0.000 1.165 -9 L CA 0.000 54.850 54.840 0.017 0.000 0.813 -9 L CB 0.000 42.064 42.059 0.008 0.000 0.961 -8 G N 0.166 108.983 108.800 0.029 0.000 2.394 -8 G HA2 0.002 3.962 3.960 0.000 0.000 0.215 -8 G HA3 0.002 3.962 3.960 0.000 0.000 0.215 -8 G C 1.715 176.647 174.900 0.053 0.000 1.165 -8 G CA 3.030 48.152 45.100 0.036 0.000 0.784 -8 G HN 1.383 nan 8.290 nan 0.000 0.535 -7 T N -0.186 114.398 114.554 0.050 0.000 2.737 -7 T HA -0.103 4.247 4.350 0.000 0.000 0.265 -7 T C 2.055 176.822 174.700 0.113 0.000 1.038 -7 T CA 1.742 63.881 62.100 0.066 0.000 1.144 -7 T CB -0.259 68.631 68.868 0.038 0.000 0.866 -7 T HN 0.296 nan 8.240 nan 0.000 0.434 -6 E N 3.131 123.392 120.200 0.101 0.000 2.065 -6 E HA -0.202 4.148 4.350 0.000 0.000 0.201 -6 E C 2.473 179.216 176.600 0.237 0.000 1.016 -6 E CA 2.551 59.049 56.400 0.164 0.000 0.818 -6 E CB -1.259 28.494 29.700 0.087 0.000 0.749 -6 E HN 0.780 nan 8.360 nan 0.000 0.453 -5 N N 0.110 118.900 118.700 0.151 0.000 2.188 -5 N HA -0.089 4.651 4.740 0.000 0.000 0.184 -5 N C 1.928 177.532 175.510 0.157 0.000 1.018 -5 N CA 1.301 54.443 53.050 0.154 0.000 0.858 -5 N CB -0.732 37.807 38.487 0.087 0.000 0.989 -5 N HN 0.195 nan 8.380 nan 0.000 0.426 -4 L N -0.274 121.029 121.223 0.134 0.000 1.990 -4 L HA -0.105 4.235 4.340 0.000 0.000 0.213 -4 L C 2.353 179.311 176.870 0.147 0.000 1.072 -4 L CA 2.128 57.037 54.840 0.115 0.000 0.755 -4 L CB -0.875 41.244 42.059 0.101 0.000 0.889 -4 L HN 0.615 nan 8.230 nan 0.000 0.432 -3 Y N -1.000 119.344 120.300 0.073 0.000 2.089 -3 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 -3 Y C 2.368 178.317 175.900 0.082 0.000 1.139 -3 Y CA 2.059 60.201 58.100 0.070 0.000 1.123 -3 Y CB -0.973 37.539 38.460 0.088 0.000 0.980 -3 Y HN 0.238 nan 8.280 nan 0.000 0.493 -2 F N 1.260 121.129 119.950 -0.135 0.000 2.126 -2 F HA -0.189 4.338 4.527 0.000 0.000 0.299 -2 F C 2.677 178.348 175.800 -0.216 0.000 1.096 -2 F CA 2.742 60.572 58.000 -0.284 0.000 1.255 -2 F CB -1.140 37.831 39.000 -0.050 0.000 0.997 -2 F HN 0.287 nan 8.300 nan 0.000 0.479 -1 Q N -0.631 119.163 119.800 -0.011 0.000 2.224 -1 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 -1 Q C 2.210 178.123 176.000 -0.146 0.000 0.970 -1 Q CA 1.790 57.562 55.803 -0.051 0.000 0.865 -1 Q CB -1.267 27.489 28.738 0.031 0.000 0.922 -1 Q HN 0.496 nan 8.270 nan 0.000 0.445 0 S N 0.065 115.664 115.700 -0.169 0.000 2.414 0 S HA -0.028 4.442 4.470 0.000 0.000 0.227 0 S C 2.030 176.482 174.600 -0.246 0.000 1.022 0 S CA 1.191 59.295 58.200 -0.160 0.000 0.958 0 S CB -0.071 63.072 63.200 -0.095 0.000 0.797 0 S HN 0.603 nan 8.310 nan 0.000 0.493 1 M N 1.764 121.107 119.600 -0.429 0.000 2.115 1 M HA 0.153 4.633 4.480 0.000 0.000 0.261 1 M C 1.431 177.481 176.300 -0.418 0.000 1.079 1 M CA 1.011 56.033 55.300 -0.464 0.000 1.143 1 M CB -1.671 30.505 32.600 -0.707 0.000 1.332 1 M HN 0.383 nan 8.290 nan 0.000 0.421 2 E N 0.000 119.856 120.200 -0.573 0.000 2.725 2 E HA 0.000 4.350 4.350 0.000 0.000 0.291 2 E CA 0.000 56.141 56.400 -0.431 0.000 0.976 2 E CB 0.000 29.333 29.700 -0.612 0.000 0.812 2 E HN 0.000 nan 8.360 nan 0.000 0.440