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 1ghv_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 4.605 4.640 -0.058 0.000 0.175 55 D C 0.000 176.255 176.300 -0.076 0.000 2.045 55 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 55 D CB 0.000 40.813 40.800 0.021 0.000 0.688 56 F N 1.870 121.820 119.950 -0.000 0.000 2.385 56 F HA 0.166 4.693 4.527 -0.000 0.000 0.336 56 F C 0.162 175.962 175.800 -0.000 0.000 1.100 56 F CA -0.708 57.292 58.000 -0.000 0.000 1.116 56 F CB 1.101 40.101 39.000 -0.000 0.000 1.166 56 F HN -0.373 8.180 8.300 0.421 0.000 0.511 57 E N 2.494 122.772 120.200 0.130 0.000 2.392 57 E HA -0.083 4.301 4.350 0.057 0.000 0.256 57 E C -0.583 176.077 176.600 0.100 0.000 1.145 57 E CA -0.465 55.983 56.400 0.079 0.000 0.929 57 E CB 1.177 30.903 29.700 0.043 0.000 0.998 57 E HN 0.045 8.465 8.360 0.100 0.000 0.442 58 E N -0.426 119.812 120.200 0.063 0.000 2.349 58 E HA 0.020 4.404 4.350 0.058 0.000 0.265 58 E C -0.252 176.375 176.600 0.044 0.000 1.064 58 E CA -0.321 56.110 56.400 0.051 0.000 0.886 58 E CB 0.374 30.094 29.700 0.033 0.000 1.036 58 E HN 0.145 8.534 8.360 0.048 0.000 0.413 59 I N -2.776 117.816 120.570 0.036 0.000 2.648 59 I HA 0.471 4.660 4.170 0.031 0.000 0.304 59 I C -1.986 174.142 176.117 0.018 0.000 1.009 59 I CA -3.189 58.128 61.300 0.028 0.000 1.114 59 I CB 0.609 38.624 38.000 0.026 0.000 1.293 59 I HN -0.389 7.840 8.210 0.032 0.000 0.449 60 P HA -0.097 4.329 4.420 0.010 0.000 0.261 60 P C -0.741 176.563 177.300 0.008 0.000 1.173 60 P CA 0.224 63.331 63.100 0.010 0.000 0.760 60 P CB 0.719 32.425 31.700 0.009 0.000 0.783 61 E N 2.371 122.575 120.200 0.006 0.000 2.171 61 E HA -0.402 3.950 4.350 0.004 0.000 0.197 61 E C 0.953 177.554 176.600 0.002 0.000 0.997 61 E CA 1.851 58.253 56.400 0.004 0.000 0.810 61 E CB 0.385 30.087 29.700 0.004 0.000 0.738 61 E HN 0.345 8.709 8.360 0.007 0.000 0.467 65 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 65 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.004 0.000 0.000 65 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 65 Q HN 0.000 8.268 8.270 -0.003 0.000 0.000