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_F 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 5.031 125.531 120.500 -0.000 0.000 2.484 501 R HA 0.153 4.493 4.340 -0.000 0.000 0.293 501 R C -0.595 175.705 176.300 -0.000 0.000 1.023 501 R CA -0.032 56.068 56.100 -0.000 0.000 1.037 501 R CB 0.419 30.719 30.300 -0.000 0.000 0.951 501 R HN 0.537 8.807 8.270 -0.000 0.000 0.418 502 L N 6.097 127.320 121.223 -0.000 0.000 2.313 502 L HA 0.177 4.517 4.340 -0.000 0.000 0.282 502 L C 0.531 177.401 176.870 -0.000 0.000 1.092 502 L CA -0.266 54.575 54.840 -0.000 0.000 0.831 502 L CB 0.710 42.769 42.059 -0.000 0.000 1.159 502 L HN 0.812 9.042 8.230 -0.000 0.000 0.442 503 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