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 2drk_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPKPVPPPRG 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 P HA 0.260 4.680 4.420 -0.000 0.000 0.269 2 P C -1.182 176.118 177.300 -0.000 0.000 1.215 2 P CA -0.416 62.684 63.100 -0.000 0.000 0.780 2 P CB 0.501 32.200 31.700 -0.000 0.000 0.898 3 K N 1.857 122.257 120.400 -0.000 0.000 2.208 3 K HA 0.505 4.825 4.320 -0.000 0.000 0.247 3 K C -2.069 174.531 176.600 -0.000 0.000 0.953 3 K CA -1.661 54.626 56.287 -0.000 0.000 0.837 3 K CB 0.574 33.074 32.500 -0.000 0.000 1.131 3 K HN 0.459 8.709 8.250 -0.000 0.000 0.431 4 P HA 0.077 4.497 4.420 -0.000 0.000 0.274 4 P C -0.648 176.652 177.300 -0.000 0.000 1.237 4 P CA -0.605 62.495 63.100 -0.000 0.000 0.793 4 P CB 0.691 32.391 31.700 -0.000 0.000 0.977 5 V N 2.887 122.801 119.914 -0.000 0.000 2.530 5 V HA 0.198 4.318 4.120 -0.000 0.000 0.282 5 V C -1.959 174.135 176.094 -0.000 0.000 1.048 5 V CA -1.616 60.684 62.300 -0.000 0.000 0.997 5 V CB 0.172 31.995 31.823 -0.000 0.000 0.987 5 V HN 0.577 8.767 8.190 -0.000 0.000 0.477 6 P HA 0.247 4.667 4.420 -0.000 0.000 0.266 6 P C -2.487 174.813 177.300 -0.000 0.000 1.195 6 P CA -0.626 62.474 63.100 -0.000 0.000 0.768 6 P CB -0.171 31.529 31.700 -0.000 0.000 0.838 7 P HA 0.289 4.709 4.420 -0.000 0.000 0.276 7 P C -2.468 174.832 177.300 -0.000 0.000 1.261 7 P CA -1.452 61.648 63.100 -0.000 0.000 0.800 7 P CB -0.806 30.894 31.700 -0.000 0.000 1.066 8 P HA 0.139 4.559 4.420 -0.000 0.000 0.265 8 P C 0.666 177.966 177.300 -0.000 0.000 1.187 8 P CA 0.206 63.306 63.100 -0.000 0.000 0.766 8 P CB 0.365 32.065 31.700 -0.000 0.000 0.820 9 R N 1.240 121.740 120.500 -0.000 0.000 2.280 9 R HA 0.171 4.511 4.340 -0.000 0.000 0.195 9 R C 1.365 177.665 176.300 -0.000 0.000 0.935 9 R CA 0.140 56.240 56.100 -0.000 0.000 1.033 9 R CB 0.136 30.436 30.300 -0.000 0.000 0.964 9 R HN 0.555 8.825 8.270 -0.000 0.000 0.489 10 G N 0.000 108.800 108.800 -0.000 0.000 5.446 10 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 10 G HN 0.000 8.290 8.290 -0.000 0.000 0.925