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 1u8n_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDKFAS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 2 L N 1.237 122.460 121.223 0.001 0.000 2.461 2 L HA 0.178 4.518 4.340 0.000 0.000 0.272 2 L C 0.834 177.707 176.870 0.006 0.000 1.197 2 L CA -0.116 54.727 54.840 0.006 0.000 0.836 2 L CB 0.041 42.103 42.059 0.005 0.000 1.105 2 L HN 0.618 nan 8.230 nan 0.000 0.477 3 D N 1.273 121.687 120.400 0.024 0.000 2.364 3 D HA -0.085 4.555 4.640 0.000 0.000 0.236 3 D C 1.077 177.379 176.300 0.003 0.000 1.221 3 D CA 0.172 54.195 54.000 0.039 0.000 0.891 3 D CB 0.755 41.608 40.800 0.089 0.000 1.190 3 D HN 0.431 nan 8.370 nan 0.000 0.449 4 K N 0.802 121.179 120.400 -0.037 0.000 2.152 4 K HA -0.156 4.164 4.320 0.000 0.000 0.206 4 K C 0.940 177.316 176.600 -0.375 0.000 1.048 4 K CA 1.224 57.361 56.287 -0.250 0.000 0.933 4 K CB -0.137 32.114 32.500 -0.416 0.000 0.721 4 K HN 0.492 nan 8.250 nan 0.000 0.447 5 F N 0.187 120.137 119.950 -0.000 0.000 2.639 5 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 5 F C 0.559 176.359 175.800 -0.000 0.000 1.097 5 F CA -0.638 57.362 58.000 -0.000 0.000 1.294 5 F CB 0.428 39.428 39.000 -0.000 0.000 1.027 5 F HN -0.063 nan 8.300 nan 0.000 0.550 6 A N -0.176 122.713 122.820 0.115 0.000 2.332 6 A HA 0.613 4.933 4.320 0.000 0.000 0.258 6 A C 0.823 178.435 177.584 0.046 0.000 1.087 6 A CA 0.172 52.254 52.037 0.074 0.000 0.802 6 A CB 0.143 19.172 19.000 0.047 0.000 1.042 6 A HN 0.299 nan 8.150 nan 0.000 0.489 7 S N 0.000 115.723 115.700 0.039 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.216 58.200 0.026 0.000 1.107 7 S CB 0.000 63.209 63.200 0.014 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517