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 3fhv_1_C DATA FIRST_RESID 108 DATA SEQUENCE SXDXDNKE 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 108 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 108 S C 0.000 174.600 174.600 -0.000 0.000 1.055 108 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 108 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 113 N N 1.066 119.766 118.700 -0.000 0.000 2.207 113 N HA 0.030 4.770 4.740 -0.000 0.000 0.223 113 N C 0.323 175.833 175.510 -0.000 0.000 1.339 113 N CA 0.217 53.267 53.050 -0.000 0.000 0.889 113 N CB 0.438 38.925 38.487 -0.000 0.000 1.128 113 N HN 0.371 8.751 8.380 -0.000 0.000 0.456 114 K N 1.056 121.456 120.400 -0.000 0.000 2.357 114 K HA 0.195 4.515 4.320 -0.000 0.000 0.251 114 K C -0.997 175.603 176.600 -0.000 0.000 1.069 114 K CA -0.204 56.083 56.287 -0.000 0.000 0.994 114 K CB 0.229 32.730 32.500 -0.000 0.000 1.411 114 K HN 0.310 8.560 8.250 -0.000 0.000 0.450 115 E N 0.000 120.200 120.200 -0.000 0.000 2.725 115 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 115 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 115 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 115 E HN 0.000 8.360 8.360 -0.000 0.000 0.440