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 1vwj_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 4.467 4.460 0.011 0.000 0.325 1 C C 0.000 174.994 174.990 0.007 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 0.008 0.000 2.134 4 P HA -0.097 4.299 4.420 -0.041 0.000 0.226 4 P C -0.467 176.886 177.300 0.088 0.000 1.146 4 P CA 0.929 63.977 63.100 -0.085 0.000 0.773 4 P CB 0.377 31.982 31.700 -0.158 0.000 0.772 5 Q N -0.877 119.145 119.800 0.369 0.000 2.331 5 Q HA -0.013 4.412 4.340 0.142 0.000 0.203 5 Q C 0.789 176.865 176.000 0.127 0.000 0.944 5 Q CA 0.511 56.455 55.803 0.236 0.000 0.892 5 Q CB 0.773 29.629 28.738 0.195 0.000 0.983 5 Q HN -0.098 8.667 8.270 0.934 0.066 0.482 6 G N 0.503 109.387 108.800 0.139 0.000 2.563 6 G HA2 0.237 4.223 3.960 0.044 0.000 0.283 6 G HA3 0.237 4.236 3.960 0.066 0.000 0.283 6 G C -1.712 173.216 174.900 0.047 0.000 1.309 6 G CA -1.400 43.740 45.100 0.067 0.000 1.022 6 G HN -0.651 7.746 8.290 0.221 0.026 0.501 7 P HA 0.222 4.654 4.420 0.020 0.000 0.275 7 P C -1.966 175.346 177.300 0.020 0.000 1.270 7 P CA -1.112 62.001 63.100 0.021 0.000 0.791 7 P CB -0.816 30.893 31.700 0.015 0.000 1.089 8 P HA -0.091 4.294 4.420 0.011 0.042 0.339 8 P C -1.253 176.054 177.300 0.011 0.000 1.413 8 P CA -0.294 62.812 63.100 0.011 0.000 0.833 8 P CB 0.241 31.946 31.700 0.007 0.000 2.004 9 K N 0.000 120.403 120.400 0.005 0.000 2.780 9 K HA 0.000 4.386 4.320 0.003 -0.064 0.191 9 K CA 0.000 56.289 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 8.517 8.250 0.006 -0.263 0.543