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 3edr_1_F DATA FIRST_RESID 802 DATA SEQUENCE LDES 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 802 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 802 L C 0.000 176.870 176.870 -0.000 0.000 1.165 802 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 802 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 803 D N 2.869 123.269 120.400 -0.000 0.000 2.506 803 D HA 0.119 4.759 4.640 -0.000 0.000 0.234 803 D C -0.267 176.033 176.300 -0.000 0.000 1.143 803 D CA 0.660 54.660 54.000 -0.000 0.000 0.871 803 D CB 1.143 41.943 40.800 -0.000 0.000 1.190 803 D HN 0.464 8.834 8.370 -0.000 0.000 0.459 804 E N 0.020 120.220 120.200 -0.000 0.000 2.299 804 E HA 0.474 4.824 4.350 -0.000 0.000 0.260 804 E C -0.265 176.335 176.600 -0.000 0.000 0.944 804 E CA -0.911 55.489 56.400 -0.000 0.000 0.815 804 E CB 1.648 31.348 29.700 -0.000 0.000 1.252 804 E HN 0.437 8.797 8.360 -0.000 0.000 0.418 805 S N 0.000 115.700 115.700 -0.000 0.000 2.498 805 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 805 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 805 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 805 S HN 0.000 8.310 8.310 -0.000 0.000 0.517