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_F 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 5.240 125.740 120.500 -0.000 0.000 2.234 503 R HA 0.295 4.635 4.340 -0.000 0.000 0.324 503 R C -0.503 175.797 176.300 -0.000 0.000 1.054 503 R CA -0.280 55.820 56.100 -0.000 0.000 0.912 503 R CB 0.460 30.760 30.300 -0.000 0.000 1.030 503 R HN 0.477 8.747 8.270 -0.000 0.000 0.455 504 L N 4.375 125.598 121.223 -0.000 0.000 2.331 504 L HA 0.196 4.536 4.340 -0.000 0.000 0.278 504 L C 0.323 177.193 176.870 -0.000 0.000 1.106 504 L CA -0.156 54.684 54.840 -0.000 0.000 0.824 504 L CB 0.990 43.048 42.059 -0.000 0.000 1.142 504 L HN 0.700 8.930 8.230 -0.000 0.000 0.443 505 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