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 3kpq_1_C 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 0.000 176.634 176.600 0.057 0.000 1.382 1 E CA 0.000 56.422 56.400 0.037 0.000 0.976 1 E CB 0.000 29.722 29.700 0.036 0.000 0.812 2 E N 1.279 121.518 120.200 0.065 0.000 2.392 2 E HA 0.083 4.435 4.350 0.002 0.000 0.259 2 E C -0.766 175.933 176.600 0.165 0.000 1.108 2 E CA -0.116 56.342 56.400 0.097 0.000 0.916 2 E CB 1.012 30.752 29.700 0.067 0.000 0.989 2 E HN 0.454 nan 8.360 nan 0.000 0.432 3 Y N 2.440 122.756 120.300 0.027 0.000 2.404 3 Y HA -0.031 4.520 4.550 0.002 0.000 0.344 3 Y C 1.019 176.924 175.900 0.009 0.000 0.995 3 Y CA -0.889 57.231 58.100 0.034 0.000 1.201 3 Y CB 0.426 38.928 38.460 0.070 0.000 1.151 3 Y HN 0.491 nan 8.280 nan 0.000 0.517 4 L N 4.264 125.455 121.223 -0.054 0.000 2.064 4 L HA -0.266 4.076 4.340 0.002 0.000 0.216 4 L C 1.120 177.713 176.870 -0.463 0.000 1.077 4 L CA 1.745 56.453 54.840 -0.219 0.000 0.766 4 L CB -0.591 41.371 42.059 -0.163 0.000 0.890 4 L HN 0.523 nan 8.230 nan 0.000 0.435 5 K N 0.348 120.176 120.400 -0.953 0.000 2.249 5 K HA 0.550 4.872 4.320 0.002 0.000 0.280 5 K C -0.467 175.621 176.600 -0.852 0.000 1.033 5 K CA 0.204 55.853 56.287 -1.063 0.000 0.946 5 K CB 1.153 32.848 32.500 -1.341 0.000 1.005 5 K HN 0.066 nan 8.250 nan 0.000 0.469 6 A N 5.058 127.357 122.820 -0.868 0.000 2.476 6 A HA 0.438 4.759 4.320 0.002 0.000 0.280 6 A C -1.315 176.016 177.584 -0.421 0.000 1.081 6 A CA -0.863 50.919 52.037 -0.424 0.000 0.753 6 A CB 0.711 19.565 19.000 -0.243 0.000 1.248 6 A HN 0.620 nan 8.150 nan 0.000 0.424 7 W N 2.021 123.317 121.300 -0.006 0.000 2.578 7 W HA 0.521 5.182 4.660 0.002 0.000 0.346 7 W C 0.407 176.970 176.519 0.074 0.000 1.075 7 W CA -0.370 56.992 57.345 0.027 0.000 1.233 7 W CB 2.174 31.658 29.460 0.039 0.000 1.358 7 W HN 0.773 nan 8.180 nan 0.000 0.574 8 T N -1.405 113.327 114.554 0.297 0.000 2.912 8 T HA 0.436 4.788 4.350 0.002 0.000 0.280 8 T C 0.198 175.122 174.700 0.373 0.000 0.989 8 T CA -0.578 61.667 62.100 0.241 0.000 0.995 8 T CB 1.063 70.002 68.868 0.118 0.000 1.077 8 T HN 0.045 nan 8.240 nan 0.000 0.531 9 F N 0.000 119.990 119.950 0.066 0.000 2.286 9 F HA 0.000 4.528 4.527 0.001 0.000 0.279 9 F CA 0.000 58.029 58.000 0.049 0.000 1.383 9 F CB 0.000 39.021 39.000 0.035 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574