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 1i8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQPLXPVTDL 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 Q N -0.496 119.304 119.800 -0.000 0.000 2.016 2 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 2 Q C -0.771 175.229 176.000 -0.000 0.000 0.978 2 Q CA 2.172 57.975 55.803 -0.000 0.000 0.833 2 Q CB -0.453 28.285 28.738 -0.000 0.000 0.895 2 Q HN 0.099 8.369 8.270 -0.000 0.000 0.427 3 P HA 0.049 4.469 4.420 -0.000 0.000 0.260 3 P C -1.317 175.983 177.300 -0.000 0.000 1.651 3 P CA 0.008 63.108 63.100 -0.000 0.000 1.139 3 P CB -0.565 31.135 31.700 -0.000 0.000 1.756 7 V N -1.376 118.538 119.914 -0.000 0.000 2.443 7 V HA 0.452 4.572 4.120 -0.000 0.000 0.272 7 V C -1.031 175.063 176.094 -0.000 0.000 1.002 7 V CA 0.077 62.377 62.300 -0.000 0.000 0.840 7 V CB -0.218 31.605 31.823 -0.000 0.000 1.042 7 V HN -0.193 7.997 8.190 -0.000 0.000 0.446 8 T N 5.199 119.753 114.554 -0.000 0.000 3.584 8 T HA -0.163 4.187 4.350 -0.000 0.000 0.404 8 T C -0.179 174.521 174.700 -0.000 0.000 0.764 8 T CA 0.297 62.397 62.100 -0.000 0.000 2.148 8 T CB 0.138 69.006 68.868 -0.000 0.000 1.748 8 T HN 0.067 8.307 8.240 -0.000 0.000 0.796 9 D N 0.787 121.187 120.400 -0.000 0.000 2.183 9 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 9 D C 0.362 176.662 176.300 -0.000 0.000 0.962 9 D CA 1.176 55.176 54.000 -0.000 0.000 0.849 9 D CB -0.006 40.794 40.800 -0.000 0.000 0.978 9 D HN 0.088 8.458 8.370 -0.000 0.000 0.488 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502