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 3cc5_1_F DATA FIRST_RESID 1 DATA SEQUENCE KVPRNQDWL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 2 V N 4.795 124.709 119.914 0.001 0.000 2.775 2 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 2 V C -1.671 174.423 176.094 0.000 0.000 1.062 2 V CA -1.110 61.191 62.300 0.002 0.000 1.063 2 V CB 0.814 32.640 31.823 0.004 0.000 0.994 2 V HN 0.741 nan 8.190 nan 0.000 0.483 3 P HA 0.352 nan 4.420 nan 0.000 0.274 3 P C -1.231 176.067 177.300 -0.003 0.000 1.237 3 P CA -0.501 62.597 63.100 -0.003 0.000 0.793 3 P CB 0.651 32.349 31.700 -0.003 0.000 0.977 4 R N 1.698 122.193 120.500 -0.009 0.000 2.338 4 R HA 0.361 4.701 4.340 -0.000 0.000 0.317 4 R C 0.149 176.436 176.300 -0.021 0.000 0.968 4 R CA -0.744 55.349 56.100 -0.012 0.000 0.849 4 R CB 0.705 30.994 30.300 -0.018 0.000 1.128 4 R HN 0.437 nan 8.270 nan 0.000 0.448 5 N N 1.610 120.299 118.700 -0.019 0.000 2.424 5 N HA 0.014 4.753 4.740 -0.000 0.000 0.257 5 N C 0.177 175.643 175.510 -0.073 0.000 1.250 5 N CA -0.150 52.883 53.050 -0.029 0.000 0.946 5 N CB 0.911 39.395 38.487 -0.004 0.000 1.175 5 N HN 0.559 nan 8.380 nan 0.000 0.477 6 Q N -0.028 119.717 119.800 -0.092 0.000 3.074 6 Q HA 0.097 4.437 4.340 -0.000 0.000 0.231 6 Q C -0.618 175.234 176.000 -0.247 0.000 1.167 6 Q CA -0.281 55.435 55.803 -0.145 0.000 0.313 6 Q CB -0.013 28.663 28.738 -0.104 0.000 5.795 6 Q HN 0.560 nan 8.270 nan 0.000 0.323 7 D N 0.085 120.352 120.400 -0.223 0.000 2.400 7 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 7 D C -0.424 175.767 176.300 -0.181 0.000 1.157 7 D CA 0.073 53.896 54.000 -0.294 0.000 0.889 7 D CB 0.369 41.078 40.800 -0.151 0.000 1.199 7 D HN 0.166 nan 8.370 nan 0.000 0.436 8 W N 2.769 124.069 121.300 -0.000 0.000 2.079 8 W HA 0.135 4.795 4.660 -0.000 0.000 0.354 8 W C 0.813 177.332 176.519 -0.000 0.000 1.302 8 W CA -0.627 56.718 57.345 -0.000 0.000 1.281 8 W CB -0.228 29.232 29.460 -0.000 0.000 1.165 8 W HN 0.258 nan 8.180 nan 0.000 0.603 9 L N 0.000 121.375 121.223 0.254 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.923 54.840 0.138 0.000 0.813 9 L CB 0.000 42.115 42.059 0.094 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502