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 1okw_1_E DATA FIRST_RESID 502 DATA SEQUENCE RRLN 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 502 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 502 R C 0.000 176.300 176.300 -0.000 0.000 0.893 502 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 502 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 503 R N 2.701 123.201 120.500 -0.000 0.000 2.489 503 R HA 0.206 4.546 4.340 -0.000 0.000 0.287 503 R C -0.601 175.699 176.300 -0.000 0.000 1.053 503 R CA -0.261 55.839 56.100 -0.000 0.000 1.036 503 R CB 0.557 30.858 30.300 -0.000 0.000 0.966 503 R HN 0.641 8.911 8.270 -0.000 0.000 0.432 504 L N 4.814 126.037 121.223 -0.000 0.000 2.278 504 L HA 0.215 4.555 4.340 -0.000 0.000 0.287 504 L C 0.477 177.347 176.870 -0.000 0.000 1.072 504 L CA -0.170 54.670 54.840 -0.000 0.000 0.819 504 L CB 0.989 43.048 42.059 -0.000 0.000 1.176 504 L HN 0.774 9.004 8.230 -0.000 0.000 0.435 505 N N 0.000 118.700 118.700 -0.000 0.000 1.763 505 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 505 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 505 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 505 N HN 0.000 8.380 8.380 -0.000 0.000 0.667