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 2vdn_1_C DATA FIRST_RESID 3 DATA SEQUENCE GDWPC 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.281 174.900 -1.031 0.000 0.946 3 G CA 0.000 44.452 45.100 -1.080 0.000 0.502 4 D N 0.555 120.668 120.400 -0.478 0.000 2.517 4 D HA 0.524 5.164 4.640 0.000 0.000 0.220 4 D C -0.501 175.837 176.300 0.063 0.000 1.158 4 D CA -0.207 53.679 54.000 -0.190 0.000 0.992 4 D CB -0.350 40.432 40.800 -0.031 0.000 1.058 4 D HN 0.586 nan 8.370 nan 0.000 0.516 5 W N 1.376 122.676 121.300 -0.000 0.000 3.059 5 W HA 0.571 5.231 4.660 -0.000 0.000 0.329 5 W C -2.872 173.647 176.519 -0.000 0.000 1.246 5 W CA -1.691 55.654 57.345 -0.000 0.000 1.190 5 W CB -0.889 28.571 29.460 -0.000 0.000 1.423 5 W HN -0.006 nan 8.180 nan 0.000 0.571 6 P HA 0.335 nan 4.420 nan 0.000 0.272 6 P C -0.420 177.017 177.300 0.227 0.000 1.223 6 P CA -0.095 63.110 63.100 0.175 0.000 0.784 6 P CB 0.483 32.261 31.700 0.130 0.000 0.923 7 C N 0.000 119.369 119.300 0.115 0.000 0.000 7 C HA 0.000 4.460 4.460 0.000 0.000 0.000 7 C CA 0.000 59.082 59.018 0.107 0.000 0.000 7 C CB 0.000 27.767 27.740 0.046 0.000 0.000 7 C HN 0.000 nan 8.230 nan 0.000 0.000