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 1x27_1_N DATA FIRST_RESID 761 DATA SEQUENCE DXDYVH 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 761 D HA 0.000 nan 4.640 nan 0.000 0.175 761 D C 0.000 176.257 176.300 -0.072 0.000 2.045 761 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 761 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 764 Y N -0.815 119.462 120.300 -0.038 0.000 2.670 764 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 764 Y C -0.651 175.161 175.900 -0.147 0.000 1.185 764 Y CA -1.288 56.773 58.100 -0.064 0.000 1.053 764 Y CB 1.618 40.059 38.460 -0.031 0.000 1.298 764 Y HN 0.148 nan 8.280 nan 0.000 0.459 765 V N 3.345 123.306 119.914 0.078 0.000 2.811 765 V HA 0.028 4.148 4.120 0.000 0.000 0.302 765 V C 0.194 176.191 176.094 -0.161 0.000 1.063 765 V CA -0.178 62.017 62.300 -0.175 0.000 1.088 765 V CB 0.278 32.029 31.823 -0.121 0.000 0.982 765 V HN 0.614 nan 8.190 nan 0.000 0.485 766 H N 0.000 119.079 119.070 0.015 0.000 2.539 766 H HA 0.000 4.556 4.556 0.000 0.000 0.296 766 H CA 0.000 56.050 56.048 0.004 0.000 1.023 766 H CB 0.000 29.768 29.762 0.009 0.000 1.292 766 H HN 0.000 nan 8.280 nan 0.000 0.496