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 3lge_1_E DATA FIRST_RESID 165 DATA SEQUENCE WDEDWDG 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 165 W HA 0.000 nan 4.660 nan 0.000 0.303 165 W C 0.000 176.546 176.519 0.044 0.000 1.175 165 W CA 0.000 57.361 57.345 0.027 0.000 1.226 165 W CB 0.000 29.475 29.460 0.026 0.000 1.126 166 D N 4.199 124.230 120.400 -0.615 0.000 2.549 166 D HA 0.104 4.744 4.640 -0.000 0.000 0.251 166 D C 0.632 176.530 176.300 -0.670 0.000 1.153 166 D CA -0.041 53.717 54.000 -0.402 0.000 0.861 166 D CB 2.021 42.755 40.800 -0.111 0.000 1.207 166 D HN 0.479 nan 8.370 nan 0.000 0.543 167 E N 2.701 122.698 120.200 -0.339 0.000 2.051 167 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 167 E C 1.181 177.715 176.600 -0.110 0.000 0.991 167 E CA 1.471 57.804 56.400 -0.111 0.000 0.799 167 E CB 0.076 29.876 29.700 0.168 0.000 0.748 167 E HN 0.577 nan 8.360 nan 0.000 0.449 168 D N -1.108 119.241 120.400 -0.084 0.000 2.104 168 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 168 D C 1.554 177.725 176.300 -0.215 0.000 0.994 168 D CA 1.541 55.453 54.000 -0.147 0.000 0.830 168 D CB -0.293 40.411 40.800 -0.160 0.000 0.959 168 D HN 0.312 nan 8.370 nan 0.000 0.452 169 W N 0.457 121.637 121.300 -0.200 0.000 2.523 169 W HA 0.159 4.820 4.660 0.000 0.000 0.278 169 W C 0.197 176.572 176.519 -0.241 0.000 1.236 169 W CA 0.255 57.483 57.345 -0.195 0.000 1.306 169 W CB 0.393 29.741 29.460 -0.187 0.000 1.101 169 W HN -0.124 nan 8.180 nan 0.000 0.577 170 D N 0.142 120.422 120.400 -0.199 0.000 2.477 170 D HA 0.234 4.874 4.640 -0.000 0.000 0.239 170 D C 0.643 176.816 176.300 -0.211 0.000 1.102 170 D CA -0.006 53.790 54.000 -0.340 0.000 0.901 170 D CB 0.612 40.879 40.800 -0.890 0.000 1.026 170 D HN -0.096 nan 8.370 nan 0.000 0.515 171 G N 0.000 108.776 108.800 -0.039 0.000 5.446 171 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 171 G CA 0.000 45.121 45.100 0.035 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925