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 3hu6_1_D DATA FIRST_RESID 97 DATA SEQUENCE EVTSTT 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 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E C 0.000 176.600 176.600 -0.000 0.000 1.382 97 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 97 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 98 V N 2.624 122.538 119.914 -0.000 0.000 2.637 98 V HA 0.713 4.833 4.120 -0.000 0.000 0.296 98 V C 0.903 176.997 176.094 -0.000 0.000 1.046 98 V CA 0.795 63.095 62.300 -0.000 0.000 1.066 98 V CB 0.911 32.734 31.823 -0.000 0.000 0.968 98 V HN 1.252 9.442 8.190 -0.000 0.000 0.483 99 T N 1.118 115.672 114.554 -0.000 0.000 2.787 99 T HA 0.709 5.059 4.350 -0.000 0.000 0.297 99 T C -0.521 174.179 174.700 -0.000 0.000 1.221 99 T CA -0.571 61.529 62.100 -0.000 0.000 1.006 99 T CB 1.959 70.827 68.868 -0.000 0.000 1.328 99 T HN 0.702 8.942 8.240 -0.000 0.000 0.509 100 S N -1.192 114.508 115.700 -0.000 0.000 2.806 100 S HA 0.773 5.243 4.470 -0.000 0.000 0.306 100 S C 0.403 175.003 174.600 -0.000 0.000 1.167 100 S CA 0.111 58.311 58.200 -0.000 0.000 0.847 100 S CB 1.362 64.562 63.200 -0.000 0.000 1.216 100 S HN 1.340 9.650 8.310 -0.000 0.000 0.532 101 T N -2.420 112.134 114.554 -0.000 0.000 3.009 101 T HA 0.414 4.764 4.350 -0.000 0.000 0.267 101 T C 0.862 175.562 174.700 -0.000 0.000 0.942 101 T CA 0.630 62.730 62.100 -0.000 0.000 0.883 101 T CB -0.577 68.291 68.868 -0.000 0.000 1.192 101 T HN 0.900 9.140 8.240 -0.000 0.000 0.524 102 T N 0.000 114.554 114.554 -0.000 0.000 3.816 102 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 102 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 102 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 102 T HN 0.000 8.240 8.240 -0.000 0.000 0.658