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_M 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 0.011 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 0.008 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 4 P HA -0.115 4.294 4.420 -0.018 0.000 0.234 4 P C -0.673 176.680 177.300 0.089 0.000 1.162 4 P CA 1.105 64.189 63.100 -0.027 0.000 0.759 4 P CB 0.403 32.045 31.700 -0.097 0.000 0.813 5 Q N -1.116 118.821 119.800 0.227 0.000 2.384 5 Q HA 0.082 4.480 4.340 0.098 0.000 0.207 5 Q C 0.345 176.396 176.000 0.085 0.000 0.904 5 Q CA 0.248 56.139 55.803 0.147 0.000 0.933 5 Q CB 1.222 30.048 28.738 0.147 0.000 1.077 5 Q HN -0.198 8.214 8.270 0.402 0.098 0.522 6 G N 0.702 109.558 108.800 0.093 0.000 2.531 6 G HA2 0.398 4.380 3.960 0.036 0.000 0.313 6 G HA3 0.398 4.391 3.960 0.055 0.000 0.313 6 G C -2.400 172.523 174.900 0.038 0.000 1.238 6 G CA -1.495 43.637 45.100 0.052 0.000 0.994 6 G HN -0.199 8.023 8.290 0.136 0.150 0.493 7 P HA 0.213 4.643 4.420 0.016 0.000 0.274 7 P C -1.619 175.691 177.300 0.017 0.000 1.264 7 P CA -1.071 62.040 63.100 0.018 0.000 0.795 7 P CB -0.902 30.805 31.700 0.013 0.000 1.064 8 P HA -0.086 4.299 4.420 0.008 0.040 0.327 8 P C -0.511 176.795 177.300 0.010 0.000 1.414 8 P CA -0.179 62.926 63.100 0.009 0.000 0.823 8 P CB 0.123 31.826 31.700 0.006 0.000 1.899 9 K N 0.000 120.404 120.400 0.006 0.000 2.780 9 K HA 0.000 4.385 4.320 0.005 -0.062 0.191 9 K CA 0.000 56.290 56.287 0.005 0.000 0.838 9 K CB 0.000 32.503 32.500 0.004 0.000 1.064 9 K HN 0.000 8.456 8.250 0.007 -0.202 0.543