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 1o6o_1_D DATA FIRST_RESID 9 DATA SEQUENCE AFSFGA 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.674 177.584 0.149 0.000 1.274 9 A CA 0.000 52.107 52.037 0.117 0.000 0.836 9 A CB 0.000 19.058 19.000 0.097 0.000 0.831 10 F N 2.925 122.909 119.950 0.058 0.000 2.472 10 F HA 0.517 5.044 4.527 0.000 0.000 0.364 10 F C 0.552 176.411 175.800 0.098 0.000 1.090 10 F CA 0.566 58.585 58.000 0.031 0.000 1.188 10 F CB 0.825 39.835 39.000 0.016 0.000 1.105 10 F HN 0.516 nan 8.300 nan 0.000 0.536 11 S N 6.139 121.750 115.700 -0.147 0.000 2.541 11 S HA 0.495 4.965 4.470 0.000 0.000 0.283 11 S C -0.900 173.702 174.600 0.003 0.000 1.196 11 S CA -0.437 57.793 58.200 0.050 0.000 1.062 11 S CB 0.895 64.055 63.200 -0.065 0.000 1.009 11 S HN 0.448 nan 8.310 nan 0.000 0.502 12 F N 1.322 121.349 119.950 0.128 0.000 2.422 12 F HA 0.647 5.174 4.527 0.000 0.000 0.333 12 F C 1.384 177.223 175.800 0.064 0.000 1.095 12 F CA 0.375 58.475 58.000 0.167 0.000 1.038 12 F CB 1.291 40.404 39.000 0.187 0.000 1.156 12 F HN 0.814 nan 8.300 nan 0.000 0.483 13 G N 1.440 110.339 108.800 0.165 0.000 3.079 13 G HA2 0.140 4.100 3.960 0.000 0.000 0.214 13 G HA3 0.140 4.100 3.960 0.000 0.000 0.214 13 G C -0.066 174.845 174.900 0.018 0.000 1.335 13 G CA 0.103 45.260 45.100 0.094 0.000 0.822 13 G HN 1.618 nan 8.290 nan 0.000 0.545 14 A N 0.000 122.815 122.820 -0.009 0.000 2.254 14 A HA 0.000 4.320 4.320 0.000 0.000 0.244 14 A CA 0.000 nan 52.037 nan 0.000 0.836 14 A CB 0.000 19.000 19.000 0.000 0.000 0.831 14 A HN 0.000 nan 8.150 nan 0.000 0.486