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 3hqi_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 2.960 122.874 119.914 -0.000 0.000 2.530 98 V HA 0.804 4.924 4.120 -0.000 0.000 0.282 98 V C 0.876 176.970 176.094 -0.000 0.000 1.048 98 V CA 0.710 63.010 62.300 -0.000 0.000 0.997 98 V CB 1.096 32.919 31.823 -0.000 0.000 0.987 98 V HN 1.215 9.405 8.190 -0.000 0.000 0.477 99 T N 1.069 115.622 114.554 -0.000 0.000 2.816 99 T HA 0.650 5.000 4.350 -0.000 0.000 0.299 99 T C -0.635 174.065 174.700 -0.000 0.000 1.230 99 T CA -0.746 61.354 62.100 -0.000 0.000 1.007 99 T CB 1.935 70.803 68.868 -0.000 0.000 1.289 99 T HN 0.637 8.877 8.240 -0.000 0.000 0.508 100 S N -0.157 115.543 115.700 -0.000 0.000 2.557 100 S HA 0.497 4.967 4.470 -0.000 0.000 0.291 100 S C 1.198 175.798 174.600 -0.000 0.000 1.116 100 S CA 0.064 58.264 58.200 -0.000 0.000 0.992 100 S CB 1.418 64.618 63.200 -0.000 0.000 1.028 100 S HN 1.184 9.494 8.310 -0.000 0.000 0.484 101 T N 1.159 115.713 114.554 -0.000 0.000 2.995 101 T HA 0.089 4.439 4.350 -0.000 0.000 0.269 101 T C 1.024 175.724 174.700 -0.000 0.000 1.091 101 T CA 1.300 63.400 62.100 -0.000 0.000 1.128 101 T CB -0.301 68.567 68.868 -0.000 0.000 0.891 101 T HN 0.620 8.860 8.240 -0.000 0.000 0.492 102 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