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 1bfz_4_A DATA FIRST_RESID 1 DATA SEQUENCE AKVYS 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 4.325 4.320 0.009 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 K N 0.684 121.124 120.400 0.066 0.000 2.860 2 K HA -0.203 4.143 4.320 0.042 0.000 0.209 2 K C 0.375 176.990 176.600 0.026 0.000 0.884 2 K CA 0.203 56.517 56.287 0.045 0.000 0.926 2 K CB -0.475 32.051 32.500 0.044 0.000 0.767 2 K HN 0.165 8.454 8.250 0.064 0.000 0.464 3 V N -1.256 118.759 119.914 0.169 0.000 2.842 3 V HA -0.383 3.780 4.120 0.072 0.000 0.134 3 V C -0.348 175.796 176.094 0.083 0.000 0.760 3 V CA 2.087 64.442 62.300 0.092 0.000 1.335 3 V CB -0.678 31.181 31.823 0.060 0.000 1.491 3 V HN -0.092 8.216 8.190 0.195 0.000 0.731 4 Y N -3.075 117.225 120.300 -0.000 0.000 4.730 4 Y HA -0.450 4.100 4.550 -0.000 0.000 0.199 4 Y C 0.747 176.647 175.900 -0.000 0.000 0.992 4 Y CA 1.029 59.129 58.100 -0.000 0.000 1.692 4 Y CB -2.430 36.030 38.460 -0.000 0.000 1.582 4 Y HN 0.273 8.419 8.280 -0.224 0.000 0.563 5 S N 0.000 115.574 115.700 -0.209 0.000 0.000 5 S HA 0.000 4.297 4.470 -0.289 0.000 0.000 5 S CA 0.000 57.944 58.200 -0.427 0.000 0.000 5 S CB 0.000 62.731 63.200 -0.781 0.000 0.000 5 S HN 0.000 8.226 8.310 -0.140 0.000 0.000