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 1n4r_1_O DATA FIRST_RESID 306 DATA SEQUENCE TKCVIL 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 306 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 306 T C 0.000 174.700 174.700 -0.000 0.000 1.109 306 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 306 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 307 K N 0.599 120.999 120.400 -0.000 0.000 2.295 307 K HA 0.803 5.123 4.320 -0.000 0.000 0.239 307 K C -1.355 175.245 176.600 -0.000 0.000 0.991 307 K CA -0.792 55.495 56.287 -0.000 0.000 0.845 307 K CB 1.932 34.432 32.500 -0.000 0.000 1.197 307 K HN 0.559 8.809 8.250 -0.000 0.000 0.441 308 C N 2.200 121.500 119.300 -0.000 0.000 2.281 308 C HA 0.430 4.890 4.460 -0.000 0.000 0.325 308 C C -0.338 174.652 174.990 -0.000 0.000 1.282 308 C CA -0.784 58.234 59.018 -0.000 0.000 1.640 308 C CB 0.409 28.149 27.740 -0.000 0.000 2.288 308 C HN 0.507 8.737 8.230 -0.000 0.000 0.507 309 V N 6.110 126.024 119.914 -0.000 0.000 2.364 309 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 309 V C 0.859 176.953 176.094 -0.000 0.000 1.036 309 V CA 0.106 62.406 62.300 -0.000 0.000 0.880 309 V CB 0.849 32.672 31.823 -0.000 0.000 0.991 309 V HN 0.894 9.084 8.190 -0.000 0.000 0.460 310 I N 2.466 123.036 120.570 -0.000 0.000 4.057 310 I HA 0.466 4.636 4.170 -0.000 0.000 0.334 310 I C 0.173 176.290 176.117 -0.000 0.000 1.308 310 I CA 0.485 61.785 61.300 -0.000 0.000 1.125 310 I CB 0.240 38.240 38.000 -0.000 0.000 1.034 310 I HN 0.355 8.566 8.210 -0.000 0.000 0.401 311 L N 0.000 121.223 121.223 -0.000 0.000 2.949 311 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 311 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 311 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 311 L HN 0.000 8.230 8.230 -0.000 0.000 0.502