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 2j8u_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALWGFFPVL 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 0.000 177.643 177.584 0.099 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 L N 1.193 122.492 121.223 0.126 0.000 2.439 2 L HA 0.353 4.684 4.340 -0.016 0.000 0.261 2 L C 0.185 177.207 176.870 0.253 0.000 1.153 2 L CA -0.459 54.491 54.840 0.183 0.000 0.808 2 L CB 0.631 42.803 42.059 0.188 0.000 1.126 2 L HN 0.844 nan 8.230 nan 0.000 0.460 3 W N 1.397 122.734 121.300 0.063 0.000 2.253 3 W HA 0.264 4.917 4.660 -0.011 0.000 0.322 3 W C 1.020 177.503 176.519 -0.060 0.000 1.342 3 W CA -1.097 56.256 57.345 0.013 0.000 1.218 3 W CB 0.938 30.408 29.460 0.016 0.000 1.205 3 W HN 0.539 nan 8.180 nan 0.000 0.551 4 G N 4.901 113.617 108.800 -0.140 0.000 2.920 4 G HA2 -0.073 3.877 3.960 -0.016 0.000 0.208 4 G HA3 -0.073 3.877 3.960 -0.016 0.000 0.208 4 G C -0.587 173.603 174.900 -1.182 0.000 1.159 4 G CA -0.150 44.688 45.100 -0.437 0.000 0.784 4 G HN 0.316 nan 8.290 nan 0.000 0.535 5 F N 0.975 119.819 119.950 -1.844 0.000 2.458 5 F HA 0.660 5.180 4.527 -0.010 0.000 0.336 5 F C -1.349 173.294 175.800 -1.928 0.000 1.114 5 F CA -2.491 54.408 58.000 -1.834 0.000 0.987 5 F CB 1.441 39.628 39.000 -1.355 0.000 1.130 5 F HN -0.064 nan 8.300 nan 0.000 0.458 6 F N 6.007 125.242 119.950 -1.191 0.000 2.453 6 F HA 0.403 4.924 4.527 -0.010 0.000 0.358 6 F C -2.246 173.108 175.800 -0.743 0.000 1.129 6 F CA -2.172 55.370 58.000 -0.763 0.000 1.200 6 F CB -0.302 38.431 39.000 -0.445 0.000 1.431 6 F HN 0.230 nan 8.300 nan 0.000 0.503 7 P HA 0.337 nan 4.420 nan 0.000 0.279 7 P C -0.343 176.908 177.300 -0.081 0.000 1.239 7 P CA -0.318 62.628 63.100 -0.257 0.000 0.789 7 P CB 1.989 33.684 31.700 -0.008 0.000 0.933 8 V N 1.380 121.259 119.914 -0.059 0.000 2.863 8 V HA 0.427 4.537 4.120 -0.016 0.000 0.307 8 V C 0.433 176.534 176.094 0.011 0.000 1.061 8 V CA -0.844 61.443 62.300 -0.021 0.000 1.024 8 V CB 0.414 32.219 31.823 -0.029 0.000 1.049 8 V HN 0.359 nan 8.190 nan 0.000 0.471 9 L N 0.000 121.233 121.223 0.016 0.000 2.949 9 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 9 L CA 0.000 54.855 54.840 0.025 0.000 0.813 9 L CB 0.000 42.074 42.059 0.024 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502