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 2c8z_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.239 176.300 -0.102 0.000 2.045 55 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 55 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 56 F N 2.716 122.666 119.950 -0.000 0.000 2.396 56 F HA 0.368 4.894 4.527 -0.000 0.000 0.343 56 F C 1.039 176.839 175.800 -0.000 0.000 1.104 56 F CA -0.475 57.525 58.000 -0.000 0.000 1.161 56 F CB 0.940 39.940 39.000 -0.000 0.000 1.146 56 F HN -0.185 nan 8.300 nan 0.000 0.522 57 E N 1.869 122.145 120.200 0.127 0.000 2.414 57 E HA -0.058 4.292 4.350 0.000 0.000 0.263 57 E C -0.337 176.328 176.600 0.108 0.000 1.000 57 E CA -0.426 56.026 56.400 0.086 0.000 0.914 57 E CB 0.571 30.302 29.700 0.051 0.000 0.948 57 E HN 0.553 nan 8.360 nan 0.000 0.444 58 E N 3.826 124.068 120.200 0.071 0.000 2.414 58 E HA 0.058 4.408 4.350 0.000 0.000 0.263 58 E C -0.337 176.290 176.600 0.045 0.000 1.000 58 E CA -0.029 56.404 56.400 0.054 0.000 0.914 58 E CB 0.323 30.045 29.700 0.036 0.000 0.948 58 E HN 0.428 nan 8.360 nan 0.000 0.444 59 I N 1.409 122.000 120.570 0.036 0.000 2.677 59 I HA 0.548 4.718 4.170 0.000 0.000 0.305 59 I C -1.935 174.192 176.117 0.016 0.000 0.988 59 I CA -2.677 58.638 61.300 0.026 0.000 1.260 59 I CB 0.799 38.810 38.000 0.018 0.000 1.410 59 I HN 0.367 nan 8.210 nan 0.000 0.523 60 P HA -0.048 nan 4.420 nan 0.000 0.263 60 P C 0.351 177.654 177.300 0.005 0.000 1.175 60 P CA 0.096 63.201 63.100 0.009 0.000 0.761 60 P CB 0.447 32.152 31.700 0.008 0.000 0.794 61 E N 3.125 123.328 120.200 0.005 0.000 2.204 61 E HA -0.173 4.177 4.350 0.000 0.000 0.195 61 E C 0.284 176.884 176.600 0.000 0.000 0.990 61 E CA 0.512 56.913 56.400 0.002 0.000 0.821 61 E CB -0.265 29.437 29.700 0.003 0.000 0.750 61 E HN 0.671 nan 8.360 nan 0.000 0.477 65 Q N 0.000 119.797 119.800 -0.006 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 nan 55.803 nan 0.000 0.000 65 Q CB 0.000 nan 28.738 nan 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000