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 1ox9_1_N DATA FIRST_RESID 1 DATA SEQUENCE AANDENYA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 A N 0.356 123.179 122.820 0.006 0.000 1.969 2 A HA 0.108 4.428 4.320 0.000 0.000 0.218 2 A C 0.922 178.513 177.584 0.012 0.000 1.169 2 A CA 1.683 53.725 52.037 0.008 0.000 0.635 2 A CB -0.733 18.270 19.000 0.005 0.000 0.810 2 A HN 1.217 nan 8.150 nan 0.000 0.445 3 N N 0.725 119.434 118.700 0.014 0.000 2.482 3 N HA 0.182 4.922 4.740 0.000 0.000 0.279 3 N C -1.363 174.164 175.510 0.029 0.000 1.182 3 N CA -0.573 52.491 53.050 0.024 0.000 0.969 3 N CB 0.496 38.995 38.487 0.021 0.000 1.201 3 N HN 0.068 nan 8.380 nan 0.000 0.523 4 D N 0.116 120.542 120.400 0.042 0.000 2.357 4 D HA 0.046 4.686 4.640 0.000 0.000 0.242 4 D C 1.060 177.387 176.300 0.045 0.000 1.153 4 D CA -0.208 53.816 54.000 0.041 0.000 0.918 4 D CB 0.944 41.771 40.800 0.045 0.000 1.181 4 D HN 0.484 nan 8.370 nan 0.000 0.435 5 E N 0.189 120.411 120.200 0.036 0.000 2.268 5 E HA -0.043 4.307 4.350 0.000 0.000 0.195 5 E C -0.110 176.518 176.600 0.047 0.000 0.995 5 E CA 0.889 57.310 56.400 0.034 0.000 0.836 5 E CB 0.146 29.860 29.700 0.023 0.000 0.763 5 E HN 0.353 nan 8.360 nan 0.000 0.491 6 N N -0.126 118.608 118.700 0.057 0.000 2.352 6 N HA 0.032 4.772 4.740 0.000 0.000 0.291 6 N C -0.853 174.722 175.510 0.108 0.000 1.040 6 N CA -0.322 52.771 53.050 0.072 0.000 0.864 6 N CB 1.320 39.829 38.487 0.037 0.000 1.440 6 N HN -0.013 nan 8.380 nan 0.000 0.483 7 Y N 1.957 122.257 120.300 -0.000 0.000 2.537 7 Y HA 0.354 4.904 4.550 -0.000 0.000 0.303 7 Y C 0.822 176.722 175.900 -0.000 0.000 1.176 7 Y CA -0.581 57.519 58.100 -0.000 0.000 1.273 7 Y CB -0.448 38.012 38.460 -0.000 0.000 1.110 7 Y HN 0.627 nan 8.280 nan 0.000 0.518 8 A N 0.000 122.794 122.820 -0.044 0.000 2.254 8 A HA 0.000 4.320 4.320 0.000 0.000 0.244 8 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 8 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486