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 1vwl_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 4.467 4.460 0.012 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 27.744 27.740 0.007 0.000 2.134 4 P HA -0.147 4.261 4.420 -0.020 0.000 0.231 4 P C -0.645 176.729 177.300 0.123 0.000 1.154 4 P CA 1.113 64.189 63.100 -0.042 0.000 0.762 4 P CB 0.139 31.763 31.700 -0.127 0.000 0.790 5 Q N -1.252 118.766 119.800 0.363 0.000 2.352 5 Q HA 0.098 4.515 4.340 0.128 0.000 0.212 5 Q C 0.440 176.504 176.000 0.108 0.000 0.888 5 Q CA 0.078 56.003 55.803 0.202 0.000 0.934 5 Q CB 1.248 30.073 28.738 0.144 0.000 1.093 5 Q HN -0.365 8.256 8.270 0.765 0.107 0.523 6 G N 0.880 109.753 108.800 0.122 0.000 2.511 6 G HA2 0.400 4.384 3.960 0.039 0.000 0.316 6 G HA3 0.400 4.399 3.960 0.064 0.000 0.316 6 G C -2.411 172.517 174.900 0.046 0.000 1.210 6 G CA -1.479 43.658 45.100 0.062 0.000 0.969 6 G HN -0.152 8.093 8.290 0.187 0.157 0.492 7 P HA 0.179 4.611 4.420 0.020 0.000 0.274 7 P C -1.639 175.673 177.300 0.020 0.000 1.264 7 P CA -1.003 62.110 63.100 0.021 0.000 0.795 7 P CB -0.916 30.793 31.700 0.015 0.000 1.064 8 P HA -0.077 4.307 4.420 0.010 0.043 0.327 8 P C -0.675 176.632 177.300 0.011 0.000 1.414 8 P CA -0.174 62.932 63.100 0.010 0.000 0.823 8 P CB 0.177 31.881 31.700 0.007 0.000 1.899 9 K N 0.000 120.404 120.400 0.006 0.000 2.780 9 K HA 0.000 4.350 4.320 0.005 -0.026 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