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 1u91_1_C DATA FIRST_RESID 1 DATA SEQUENCE ENDKWAS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.586 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 2 N N 0.518 119.202 118.700 -0.028 0.000 2.518 2 N HA 0.149 4.889 4.740 0.000 0.000 0.266 2 N C -0.617 174.865 175.510 -0.047 0.000 1.196 2 N CA 0.082 53.116 53.050 -0.026 0.000 0.947 2 N CB 0.769 39.243 38.487 -0.021 0.000 1.098 2 N HN 0.485 nan 8.380 nan 0.000 0.450 3 D N 1.032 121.411 120.400 -0.034 0.000 2.364 3 D HA -0.064 4.576 4.640 0.000 0.000 0.236 3 D C 1.045 177.253 176.300 -0.154 0.000 1.221 3 D CA 0.375 54.339 54.000 -0.061 0.000 0.891 3 D CB 0.693 41.498 40.800 0.008 0.000 1.190 3 D HN 0.478 nan 8.370 nan 0.000 0.449 4 K N 1.084 121.287 120.400 -0.329 0.000 2.113 4 K HA -0.166 4.154 4.320 0.000 0.000 0.208 4 K C 1.011 177.208 176.600 -0.671 0.000 1.047 4 K CA 1.488 57.370 56.287 -0.675 0.000 0.928 4 K CB -0.098 31.685 32.500 -1.195 0.000 0.716 4 K HN 0.623 nan 8.250 nan 0.000 0.446 5 W N 0.272 121.572 121.300 -0.000 0.000 3.239 5 W HA 0.365 5.025 4.660 -0.000 0.000 0.348 5 W C 0.344 176.863 176.519 -0.000 0.000 1.183 5 W CA -0.799 56.546 57.345 -0.000 0.000 1.819 5 W CB 0.254 29.713 29.460 -0.000 0.000 1.091 5 W HN -0.006 nan 8.180 nan 0.000 0.629 6 A N 0.574 123.469 122.820 0.125 0.000 2.257 6 A HA 0.592 4.912 4.320 0.000 0.000 0.289 6 A C 0.765 178.384 177.584 0.058 0.000 1.095 6 A CA -0.368 51.719 52.037 0.084 0.000 0.836 6 A CB 0.309 19.335 19.000 0.044 0.000 1.111 6 A HN 0.027 nan 8.150 nan 0.000 0.497 7 S N 0.000 115.728 115.700 0.047 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.220 58.200 0.034 0.000 1.107 7 S CB 0.000 63.217 63.200 0.028 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517