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 2nxm_1_P DATA FIRST_RESID 2 DATA SEQUENCE AQTFYVDG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.524 177.584 -0.100 0.000 1.274 2 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 3 Q N 0.248 119.958 119.800 -0.151 0.000 2.356 3 Q HA 0.662 4.997 4.340 -0.007 0.000 0.270 3 Q C -1.549 174.049 176.000 -0.670 0.000 1.058 3 Q CA -0.323 55.236 55.803 -0.406 0.000 0.802 3 Q CB 2.173 30.732 28.738 -0.298 0.000 1.303 3 Q HN 0.689 nan 8.270 nan 0.000 0.444 4 T N 2.482 116.495 114.554 -0.902 0.000 3.077 4 T HA 0.406 4.752 4.350 -0.007 0.000 0.359 4 T C -0.309 174.114 174.700 -0.462 0.000 1.108 4 T CA -0.294 61.501 62.100 -0.509 0.000 1.170 4 T CB -0.306 68.422 68.868 -0.232 0.000 1.045 4 T HN 0.324 nan 8.240 nan 0.000 0.505 5 F N 1.947 121.938 119.950 0.068 0.000 2.987 5 F HA 0.297 4.827 4.527 0.005 0.000 0.302 5 F C 0.576 176.421 175.800 0.074 0.000 1.221 5 F CA -1.323 56.711 58.000 0.056 0.000 1.307 5 F CB -0.201 38.813 39.000 0.023 0.000 1.108 5 F HN 0.558 nan 8.300 nan 0.000 0.521 6 Y N 1.473 121.820 120.300 0.077 0.000 2.805 6 Y HA 0.250 4.793 4.550 -0.012 0.000 0.331 6 Y C -0.483 175.460 175.900 0.071 0.000 1.241 6 Y CA -0.253 57.881 58.100 0.057 0.000 1.546 6 Y CB 0.353 38.822 38.460 0.016 0.000 1.248 6 Y HN -0.025 nan 8.280 nan 0.000 0.559 7 V N 7.294 126.872 119.914 -0.561 0.000 2.444 7 V HA 0.192 4.308 4.120 -0.007 0.000 0.294 7 V C -0.942 174.707 176.094 -0.743 0.000 1.022 7 V CA -0.871 61.117 62.300 -0.520 0.000 0.850 7 V CB 1.705 33.410 31.823 -0.197 0.000 0.992 7 V HN 0.785 nan 8.190 nan 0.000 0.426 8 D N 4.126 124.141 120.400 -0.643 0.000 2.392 8 D HA 0.594 5.230 4.640 -0.007 0.000 0.228 8 D C 0.308 176.519 176.300 -0.148 0.000 1.074 8 D CA 0.045 53.833 54.000 -0.354 0.000 0.838 8 D CB 1.528 42.236 40.800 -0.155 0.000 1.067 8 D HN 0.619 nan 8.370 nan 0.000 0.511 9 G N 0.000 108.740 108.800 -0.100 0.000 5.446 9 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 9 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 9 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 9 G HN 0.000 nan 8.290 nan 0.000 0.925