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 1way_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 0.000 176.234 176.300 -0.109 0.000 2.045 55 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 55 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 56 F N 2.582 122.532 119.950 -0.000 0.000 2.385 56 F HA 0.385 4.912 4.527 -0.000 0.000 0.336 56 F C 0.920 176.720 175.800 -0.000 0.000 1.100 56 F CA -0.650 57.350 58.000 -0.000 0.000 1.116 56 F CB 1.082 40.082 39.000 -0.000 0.000 1.166 56 F HN -0.200 nan 8.300 nan 0.000 0.511 57 E N 1.877 122.160 120.200 0.138 0.000 2.452 57 E HA -0.007 4.343 4.350 0.000 0.000 0.261 57 E C -0.599 176.066 176.600 0.108 0.000 0.987 57 E CA -0.591 55.865 56.400 0.093 0.000 0.926 57 E CB 0.488 30.222 29.700 0.057 0.000 0.934 57 E HN 0.484 nan 8.360 nan 0.000 0.452 58 E N 3.354 123.596 120.200 0.070 0.000 2.652 58 E HA -0.029 4.321 4.350 0.000 0.000 0.255 58 E C 0.026 176.652 176.600 0.044 0.000 0.952 58 E CA 0.503 56.933 56.400 0.050 0.000 0.947 58 E CB -0.105 29.615 29.700 0.033 0.000 0.912 58 E HN 0.398 nan 8.360 nan 0.000 0.489 59 I N -0.270 120.320 120.570 0.034 0.000 2.577 59 I HA 0.502 4.672 4.170 0.000 0.000 0.300 59 I C -1.961 174.164 176.117 0.014 0.000 0.990 59 I CA -2.810 58.504 61.300 0.023 0.000 1.283 59 I CB 0.780 38.788 38.000 0.014 0.000 1.411 59 I HN 0.214 nan 8.210 nan 0.000 0.515 60 P HA -0.033 nan 4.420 nan 0.000 0.263 60 P C 0.362 177.664 177.300 0.004 0.000 1.175 60 P CA 0.100 63.204 63.100 0.008 0.000 0.761 60 P CB 0.477 32.181 31.700 0.007 0.000 0.794 61 E N 2.903 123.105 120.200 0.003 0.000 2.268 61 E HA -0.146 4.204 4.350 0.000 0.000 0.195 61 E C 0.406 177.005 176.600 -0.001 0.000 0.995 61 E CA 0.278 56.678 56.400 0.001 0.000 0.836 61 E CB -0.121 29.580 29.700 0.002 0.000 0.763 61 E HN 0.674 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.217 121.223 -0.010 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 64 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502