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 1pfg_1_B DATA FIRST_RESID 281 DATA SEQUENCE PAPFAAAA 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 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P C 0.000 177.262 177.300 -0.064 0.000 1.155 281 P CA 0.000 63.154 63.100 0.090 0.000 0.800 281 P CB 0.000 31.806 31.700 0.176 0.000 0.726 282 A N 1.654 124.358 122.820 -0.193 0.000 1.713 282 A HA 0.509 4.829 4.320 0.001 0.000 0.164 282 A C -2.347 174.700 177.584 -0.896 0.000 1.618 282 A CA -0.166 51.526 52.037 -0.575 0.000 1.267 282 A CB -1.006 17.844 19.000 -0.250 0.000 1.054 282 A HN 0.495 nan 8.150 nan 0.000 0.713 283 P HA 0.368 nan 4.420 nan 0.000 0.265 283 P C -1.376 176.246 177.300 0.538 0.000 1.222 283 P CA 0.737 63.842 63.100 0.007 0.000 0.767 283 P CB -0.168 31.587 31.700 0.091 0.000 0.801 284 F N 2.738 122.688 119.950 -0.000 0.000 2.622 284 F HA 0.595 5.122 4.527 -0.000 0.000 0.338 284 F C 0.416 176.216 175.800 -0.000 0.000 1.334 284 F CA -1.439 56.561 58.000 -0.000 0.000 1.179 284 F CB 0.316 39.316 39.000 -0.000 0.000 1.471 284 F HN 0.246 nan 8.300 nan 0.000 0.576 285 A N 0.596 123.502 122.820 0.143 0.000 2.532 285 A HA 1.037 5.358 4.320 0.001 0.000 0.290 285 A C -1.173 176.453 177.584 0.069 0.000 1.143 285 A CA -0.238 51.877 52.037 0.129 0.000 0.728 285 A CB 2.016 21.082 19.000 0.109 0.000 1.317 285 A HN 0.766 nan 8.150 nan 0.000 0.414 286 A N -1.118 121.735 122.820 0.054 0.000 2.536 286 A HA 0.906 5.227 4.320 0.001 0.000 0.293 286 A C -0.702 176.899 177.584 0.028 0.000 1.119 286 A CA 0.021 52.078 52.037 0.034 0.000 0.654 286 A CB 0.380 19.396 19.000 0.026 0.000 1.291 286 A HN 2.536 nan 8.150 nan 0.000 0.439 287 A N -0.537 122.295 122.820 0.020 0.000 2.330 287 A HA 0.984 5.305 4.320 0.001 0.000 0.327 287 A C -0.012 177.579 177.584 0.011 0.000 1.155 287 A CA 0.216 52.263 52.037 0.016 0.000 0.803 287 A CB 0.936 19.944 19.000 0.014 0.000 1.208 287 A HN 2.607 nan 8.150 nan 0.000 0.477 288 A N 0.000 122.825 122.820 0.009 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.040 52.037 0.006 0.000 0.836 288 A CB 0.000 19.003 19.000 0.004 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486