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 1p8j_1_P DATA FIRST_RESID 802 DATA SEQUENCE RVK 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 802 R C 0.000 176.300 176.300 -0.000 0.000 0.893 802 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 802 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 803 V N 3.300 123.214 119.914 -0.000 0.000 2.555 803 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 803 V C 0.587 176.681 176.094 -0.000 0.000 1.038 803 V CA -0.985 61.315 62.300 -0.000 0.000 0.887 803 V CB 2.255 34.078 31.823 -0.000 0.000 0.991 803 V HN 0.523 8.713 8.190 -0.000 0.000 0.434 804 K N 0.000 120.400 120.400 -0.000 0.000 2.780 804 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 804 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 804 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 804 K HN 0.000 8.250 8.250 -0.000 0.000 0.543