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 3kpo_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 0.056 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 0.037 0.000 0.812 2 E N 1.089 121.321 120.200 0.053 0.000 2.369 2 E HA 0.110 4.461 4.350 0.003 0.000 0.255 2 E C -0.826 175.853 176.600 0.131 0.000 1.172 2 E CA -0.283 56.163 56.400 0.077 0.000 0.932 2 E CB 0.797 30.520 29.700 0.038 0.000 1.040 2 E HN 0.321 nan 8.360 nan 0.000 0.454 3 Y N 1.618 121.921 120.300 0.005 0.000 2.313 3 Y HA 0.012 4.563 4.550 0.002 0.000 0.332 3 Y C 0.813 176.680 175.900 -0.055 0.000 1.071 3 Y CA -0.477 57.624 58.100 0.001 0.000 1.169 3 Y CB 0.394 38.884 38.460 0.050 0.000 1.192 3 Y HN 0.447 nan 8.280 nan 0.000 0.487 4 L N 3.367 124.242 121.223 -0.581 0.000 2.058 4 L HA -0.283 4.059 4.340 0.003 0.000 0.226 4 L C 1.128 177.601 176.870 -0.660 0.000 1.089 4 L CA 1.687 56.173 54.840 -0.590 0.000 0.799 4 L CB -0.961 40.720 42.059 -0.629 0.000 0.900 4 L HN 0.559 nan 8.230 nan 0.000 0.442 5 K N -1.077 118.673 120.400 -1.083 0.000 2.118 5 K HA 0.672 4.994 4.320 0.003 0.000 0.254 5 K C -0.568 175.457 176.600 -0.959 0.000 0.961 5 K CA -0.200 55.486 56.287 -1.002 0.000 0.876 5 K CB 1.987 33.762 32.500 -1.208 0.000 1.077 5 K HN 0.130 nan 8.250 nan 0.000 0.440 6 A N 2.068 124.353 122.820 -0.893 0.000 2.527 6 A HA 0.728 5.050 4.320 0.003 0.000 0.293 6 A C -1.701 175.488 177.584 -0.658 0.000 1.117 6 A CA -0.802 50.867 52.037 -0.613 0.000 0.723 6 A CB 1.232 20.131 19.000 -0.169 0.000 1.313 6 A HN 0.661 nan 8.150 nan 0.000 0.411 7 W N 0.749 122.097 121.300 0.080 0.000 2.844 7 W HA 0.495 5.156 4.660 0.002 0.000 0.340 7 W C 0.036 176.616 176.519 0.102 0.000 1.093 7 W CA -0.284 57.110 57.345 0.082 0.000 1.212 7 W CB 2.047 31.568 29.460 0.102 0.000 1.422 7 W HN 0.938 nan 8.180 nan 0.000 0.515 8 T N -1.119 113.607 114.554 0.287 0.000 2.899 8 T HA 0.421 4.773 4.350 0.003 0.000 0.284 8 T C 0.240 175.159 174.700 0.364 0.000 1.004 8 T CA -0.374 61.850 62.100 0.207 0.000 1.043 8 T CB 1.035 69.955 68.868 0.087 0.000 1.013 8 T HN 0.053 nan 8.240 nan 0.000 0.518 9 F N 0.000 120.000 119.950 0.084 0.000 2.286 9 F HA 0.000 4.528 4.527 0.001 0.000 0.279 9 F CA 0.000 58.038 58.000 0.063 0.000 1.383 9 F CB 0.000 39.028 39.000 0.047 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574