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 1ol2_1_E DATA FIRST_RESID 500 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 500 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 500 R C 0.000 176.300 176.300 -0.000 0.000 0.893 500 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 500 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 501 R N 3.624 124.124 120.500 -0.000 0.000 2.347 501 R HA 0.272 4.612 4.340 -0.000 0.000 0.304 501 R C -0.586 175.714 176.300 -0.000 0.000 1.072 501 R CA -0.360 55.740 56.100 -0.000 0.000 0.980 501 R CB 0.482 30.782 30.300 -0.000 0.000 0.986 501 R HN 0.672 8.942 8.270 -0.000 0.000 0.448 502 L N 4.416 125.639 121.223 -0.000 0.000 2.278 502 L HA 0.158 4.498 4.340 -0.000 0.000 0.287 502 L C 0.828 177.698 176.870 -0.000 0.000 1.072 502 L CA -0.386 54.454 54.840 -0.000 0.000 0.819 502 L CB 0.539 42.598 42.059 -0.000 0.000 1.176 502 L HN 0.573 8.803 8.230 -0.000 0.000 0.435 503 N N 0.000 118.700 118.700 -0.000 0.000 1.763 503 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 503 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 503 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 503 N HN 0.000 8.380 8.380 -0.000 0.000 0.667