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 1vwh_1_P DATA FIRST_RESID 1 DATA SEQUENCE CHPQGPPC 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 4.484 4.460 0.041 0.000 0.325 1 C C 0.000 175.012 174.990 0.037 0.000 1.270 1 C CA 0.000 59.041 59.018 0.039 0.000 1.963 1 C CB 0.000 27.749 27.740 0.015 0.000 2.134 2 H N 3.483 122.553 119.070 -0.000 0.000 3.094 2 H HA 0.059 4.615 4.556 -0.000 0.000 0.320 2 H C 0.217 175.545 175.328 -0.000 0.000 1.000 2 H CA 0.451 56.499 56.048 -0.000 0.000 1.413 2 H CB 1.179 30.941 29.762 -0.000 0.000 1.405 2 H HN -0.168 8.208 8.280 0.159 0.000 0.586 3 P HA -0.224 4.443 4.420 -0.067 -0.287 0.220 3 P C 0.160 177.499 177.300 0.065 0.000 1.144 3 P CA 1.597 64.619 63.100 -0.130 0.000 0.800 3 P CB 0.245 31.817 31.700 -0.214 0.000 0.772 4 Q N -1.240 118.768 119.800 0.347 0.000 2.435 4 Q HA -0.085 4.336 4.340 0.135 0.000 0.207 4 Q C 0.538 176.615 176.000 0.127 0.000 0.956 4 Q CA 0.409 56.349 55.803 0.228 0.000 0.917 4 Q CB 0.755 29.621 28.738 0.214 0.000 0.997 4 Q HN -0.082 8.697 8.270 0.927 0.047 0.497 5 G N 0.546 109.426 108.800 0.132 0.000 2.531 5 G HA2 0.316 4.305 3.960 0.050 0.000 0.313 5 G HA3 0.316 4.317 3.960 0.069 0.000 0.313 5 G C -2.463 172.464 174.900 0.045 0.000 1.238 5 G CA -1.688 43.453 45.100 0.068 0.000 0.994 5 G HN -0.311 7.929 8.290 0.187 0.162 0.493 6 P HA 0.387 4.818 4.420 0.019 0.000 0.296 6 P C -1.511 175.799 177.300 0.018 0.000 1.301 6 P CA -1.734 61.378 63.100 0.020 0.000 0.862 6 P CB -0.048 31.661 31.700 0.015 0.000 1.046 7 P HA 0.090 4.517 4.420 0.010 0.000 0.306 7 P C -0.491 176.813 177.300 0.008 0.000 1.309 7 P CA -0.436 62.669 63.100 0.009 0.000 0.759 7 P CB 0.574 32.277 31.700 0.005 0.000 1.314 8 C N 0.000 119.301 119.300 0.001 0.000 2.653 8 C HA 0.000 4.454 4.460 -0.010 0.000 0.325 8 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 8 C CB 0.000 27.735 27.740 -0.009 0.000 2.134 8 C HN 0.000 8.231 8.230 0.001 0.000 0.568