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 1f9e_1_R DATA FIRST_RESID 4201 DATA SEQUENCE DEVD 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 4201 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4201 D C 0.000 176.300 176.300 -0.000 0.000 2.045 4201 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4201 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4202 E N 1.505 121.705 120.200 -0.000 0.000 2.114 4202 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 4202 E C 0.012 176.612 176.600 -0.000 0.000 0.896 4202 E CA -1.139 55.261 56.400 -0.000 0.000 0.750 4202 E CB 1.583 31.283 29.700 -0.000 0.000 1.121 4202 E HN 0.478 8.838 8.360 -0.000 0.000 0.413 4203 V N 1.546 121.460 119.914 -0.000 0.000 2.637 4203 V HA 0.243 4.363 4.120 -0.000 0.000 0.296 4203 V C 0.309 176.403 176.094 -0.000 0.000 1.046 4203 V CA -0.335 61.965 62.300 -0.000 0.000 1.066 4203 V CB 1.133 32.956 31.823 -0.000 0.000 0.968 4203 V HN 0.563 8.753 8.190 -0.000 0.000 0.483 4204 D N 0.000 120.400 120.400 -0.000 0.000 6.856 4204 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4204 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4204 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4204 D HN 0.000 8.370 8.370 -0.000 0.000 0.683