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 3kpr_1_H DATA FIRST_RESID 1 DATA SEQUENCE EEYLKAWTF 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.642 176.600 0.070 0.000 1.382 1 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1 E CB 0.000 29.724 29.700 0.040 0.000 0.812 2 E N 1.797 122.036 120.200 0.064 0.000 2.283 2 E HA 0.300 4.649 4.350 -0.000 0.000 0.267 2 E C -0.953 175.727 176.600 0.134 0.000 1.045 2 E CA -0.579 55.870 56.400 0.082 0.000 0.884 2 E CB 1.290 30.994 29.700 0.007 0.000 1.106 2 E HN 0.410 nan 8.360 nan 0.000 0.408 3 Y N -0.587 119.718 120.300 0.007 0.000 2.509 3 Y HA 0.526 5.075 4.550 -0.000 0.000 0.341 3 Y C -0.990 174.909 175.900 -0.002 0.000 1.038 3 Y CA -1.534 56.569 58.100 0.004 0.000 1.089 3 Y CB 0.753 39.221 38.460 0.014 0.000 1.241 3 Y HN 0.302 nan 8.280 nan 0.000 0.468 4 L N 4.428 125.566 121.223 -0.142 0.000 2.283 4 L HA 0.355 4.694 4.340 -0.000 0.000 0.287 4 L C -0.309 176.375 176.870 -0.310 0.000 1.073 4 L CA -0.243 54.450 54.840 -0.245 0.000 0.822 4 L CB 0.258 42.248 42.059 -0.116 0.000 1.186 4 L HN 0.772 nan 8.230 nan 0.000 0.436 5 K N 4.396 124.522 120.400 -0.456 0.000 2.292 5 K HA 0.499 4.819 4.320 -0.000 0.000 0.270 5 K C 0.434 176.925 176.600 -0.181 0.000 1.062 5 K CA 0.092 56.235 56.287 -0.242 0.000 0.916 5 K CB 1.203 33.583 32.500 -0.200 0.000 1.166 5 K HN 0.781 nan 8.250 nan 0.000 0.458 6 A N 4.711 127.360 122.820 -0.285 0.000 2.195 6 A HA 0.069 4.388 4.320 -0.000 0.000 0.210 6 A C -0.266 177.190 177.584 -0.214 0.000 1.165 6 A CA -0.399 51.459 52.037 -0.299 0.000 0.806 6 A CB -0.137 18.620 19.000 -0.405 0.000 0.847 6 A HN 0.787 nan 8.150 nan 0.000 0.482 7 W N 1.655 122.975 121.300 0.034 0.000 2.223 7 W HA 0.359 5.019 4.660 -0.000 0.000 0.334 7 W C 0.879 177.441 176.519 0.072 0.000 1.334 7 W CA 0.301 57.681 57.345 0.057 0.000 1.246 7 W CB 0.509 30.015 29.460 0.077 0.000 1.184 7 W HN 0.255 nan 8.180 nan 0.000 0.563 8 T N -0.379 114.388 114.554 0.355 0.000 2.919 8 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 8 T C -0.016 174.921 174.700 0.395 0.000 1.020 8 T CA -1.010 61.245 62.100 0.257 0.000 0.994 8 T CB 0.992 69.937 68.868 0.129 0.000 1.180 8 T HN 0.278 nan 8.240 nan 0.000 0.566 9 F N 0.000 119.993 119.950 0.072 0.000 2.286 9 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 9 F CA 0.000 58.029 58.000 0.049 0.000 1.383 9 F CB 0.000 39.020 39.000 0.034 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574