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 1vwi_1_P DATA FIRST_RESID 1 DATA SEQUENCE CXHPQGPPK 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 C HA 0.000 4.466 4.460 0.010 0.000 0.325 1 C C 0.000 174.994 174.990 0.006 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 4 P HA 0.008 4.453 4.420 0.043 0.000 0.240 4 P C -0.613 176.788 177.300 0.167 0.000 1.186 4 P CA 1.029 64.172 63.100 0.070 0.000 0.755 4 P CB 0.331 32.021 31.700 -0.017 0.000 0.870 5 Q N -1.493 118.486 119.800 0.298 0.000 2.392 5 Q HA 0.027 4.424 4.340 0.095 0.000 0.219 5 Q C 0.812 176.848 176.000 0.060 0.000 0.895 5 Q CA -0.131 55.748 55.803 0.126 0.000 0.929 5 Q CB 1.315 30.071 28.738 0.029 0.000 1.077 5 Q HN -0.113 8.364 8.270 0.535 0.114 0.532 6 G N 1.325 110.169 108.800 0.074 0.000 2.553 6 G HA2 0.164 4.134 3.960 0.017 0.000 0.278 6 G HA3 0.164 4.149 3.960 0.042 0.000 0.278 6 G C -1.261 173.657 174.900 0.031 0.000 1.349 6 G CA -1.127 43.996 45.100 0.037 0.000 1.037 6 G HN -0.620 7.749 8.290 0.131 0.000 0.508 7 P HA 0.160 4.589 4.420 0.015 0.000 0.280 7 P C -1.748 175.563 177.300 0.018 0.000 1.278 7 P CA -0.938 62.172 63.100 0.016 0.000 0.787 7 P CB -0.914 30.793 31.700 0.011 0.000 1.163 8 P HA -0.016 4.371 4.420 0.013 0.041 0.320 8 P C -1.018 176.289 177.300 0.011 0.000 1.421 8 P CA -0.028 63.079 63.100 0.012 0.000 0.868 8 P CB 0.547 32.252 31.700 0.008 0.000 2.140 9 K N 0.000 120.403 120.400 0.006 0.000 2.780 9 K HA 0.000 4.416 4.320 0.004 -0.094 0.191 9 K CA 0.000 56.290 56.287 0.004 0.000 0.838 9 K CB 0.000 32.502 32.500 0.004 0.000 1.064 9 K HN 0.000 8.462 8.250 0.007 -0.208 0.543