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_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 0.011 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 27.744 27.740 0.007 0.000 2.134 4 P HA -0.054 4.389 4.420 0.038 0.000 0.247 4 P C -0.709 176.679 177.300 0.147 0.000 1.215 4 P CA 1.245 64.389 63.100 0.073 0.000 0.752 4 P CB 0.233 31.930 31.700 -0.005 0.000 0.927 5 Q N -2.664 117.273 119.800 0.229 0.000 2.189 5 Q HA 0.117 4.503 4.340 0.077 0.000 0.223 5 Q C 0.171 176.205 176.000 0.056 0.000 0.828 5 Q CA -0.311 55.556 55.803 0.106 0.000 0.967 5 Q CB 1.915 30.683 28.738 0.050 0.000 1.139 5 Q HN -0.155 8.195 8.270 0.360 0.137 0.497 6 G N 1.364 110.207 108.800 0.072 0.000 2.552 6 G HA2 0.429 4.402 3.960 0.021 0.000 0.318 6 G HA3 0.429 4.416 3.960 0.044 0.000 0.318 6 G C -2.168 172.752 174.900 0.033 0.000 1.240 6 G CA -1.466 43.658 45.100 0.039 0.000 1.002 6 G HN -0.217 8.039 8.290 0.114 0.103 0.493 7 P HA 0.222 4.652 4.420 0.016 0.000 0.280 7 P C -1.590 175.720 177.300 0.018 0.000 1.278 7 P CA -1.053 62.057 63.100 0.017 0.000 0.787 7 P CB -0.964 30.743 31.700 0.012 0.000 1.163 8 P HA -0.104 4.277 4.420 0.012 0.045 0.286 8 P C -0.494 176.813 177.300 0.011 0.000 1.394 8 P CA 0.091 63.197 63.100 0.011 0.000 0.763 8 P CB 0.273 31.977 31.700 0.008 0.000 1.632 9 K N 0.000 120.404 120.400 0.006 0.000 2.780 9 K HA 0.000 4.338 4.320 0.005 -0.015 0.191 9 K CA 0.000 56.290 56.287 0.005 0.000 0.838 9 K CB 0.000 32.502 32.500 0.004 0.000 1.064 9 K HN 0.000 8.455 8.250 0.007 -0.201 0.543