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 3edq_1_E DATA FIRST_RESID 2 DATA SEQUENCE LDESD 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 2 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 D N 1.314 121.714 120.400 -0.000 0.000 2.210 3 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 3 D C -0.806 175.494 176.300 -0.000 0.000 1.062 3 D CA -0.115 53.885 54.000 -0.000 0.000 0.891 3 D CB 1.958 42.758 40.800 -0.000 0.000 1.186 3 D HN 0.415 8.785 8.370 -0.000 0.000 0.432 4 E N 0.056 120.256 120.200 -0.000 0.000 2.312 4 E HA 0.360 4.710 4.350 -0.000 0.000 0.267 4 E C -0.538 176.062 176.600 -0.000 0.000 0.894 4 E CA -0.866 55.534 56.400 -0.000 0.000 0.773 4 E CB 1.913 31.613 29.700 -0.000 0.000 1.241 4 E HN 0.389 8.749 8.360 -0.000 0.000 0.432 5 S N 1.139 116.839 115.700 -0.000 0.000 2.646 5 S HA 0.426 4.896 4.470 -0.000 0.000 0.276 5 S C -0.343 174.257 174.600 -0.000 0.000 1.222 5 S CA -0.803 57.397 58.200 -0.000 0.000 1.014 5 S CB 1.427 64.627 63.200 -0.000 0.000 0.991 5 S HN 0.355 8.665 8.310 -0.000 0.000 0.533 6 D N 0.000 120.400 120.400 -0.000 0.000 0.000 6 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 6 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 6 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 6 D HN 0.000 8.370 8.370 -0.000 0.000 0.000