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 2c8x_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 0.000 176.272 176.300 -0.046 0.000 2.045 55 D CA 0.000 54.025 54.000 0.041 0.000 0.868 55 D CB 0.000 40.834 40.800 0.057 0.000 0.688 56 F N 2.509 122.459 119.950 -0.000 0.000 2.379 56 F HA 0.400 4.927 4.527 -0.000 0.000 0.332 56 F C 0.930 176.730 175.800 -0.000 0.000 1.096 56 F CA -0.624 57.376 58.000 -0.000 0.000 1.105 56 F CB 1.032 40.032 39.000 -0.000 0.000 1.189 56 F HN -0.200 nan 8.300 nan 0.000 0.515 57 E N 1.633 121.918 120.200 0.142 0.000 2.384 57 E HA -0.026 4.324 4.350 0.000 0.000 0.266 57 E C -0.428 176.237 176.600 0.109 0.000 1.012 57 E CA -0.489 55.967 56.400 0.092 0.000 0.901 57 E CB 0.594 30.327 29.700 0.056 0.000 0.967 57 E HN 0.537 nan 8.360 nan 0.000 0.435 58 E N 4.157 124.400 120.200 0.072 0.000 2.465 58 E HA 0.023 4.373 4.350 0.000 0.000 0.260 58 E C -0.309 176.318 176.600 0.045 0.000 0.980 58 E CA 0.015 56.447 56.400 0.054 0.000 0.927 58 E CB 0.252 29.973 29.700 0.036 0.000 0.934 58 E HN 0.445 nan 8.360 nan 0.000 0.459 59 I N 1.699 122.290 120.570 0.035 0.000 2.713 59 I HA 0.525 4.695 4.170 0.000 0.000 0.300 59 I C -1.937 174.190 176.117 0.016 0.000 1.009 59 I CA -2.583 58.732 61.300 0.025 0.000 1.305 59 I CB 0.750 38.760 38.000 0.017 0.000 1.430 59 I HN 0.370 nan 8.210 nan 0.000 0.546 60 P HA -0.045 nan 4.420 nan 0.000 0.264 60 P C 0.290 177.593 177.300 0.005 0.000 1.179 60 P CA 0.094 63.199 63.100 0.009 0.000 0.763 60 P CB 0.477 32.181 31.700 0.008 0.000 0.806 61 E N 2.904 123.107 120.200 0.004 0.000 2.118 61 E HA -0.204 4.146 4.350 0.000 0.000 0.195 61 E C 0.357 176.957 176.600 -0.000 0.000 0.992 61 E CA 0.615 57.016 56.400 0.002 0.000 0.804 61 E CB -0.355 29.346 29.700 0.002 0.000 0.741 61 E HN 0.665 nan 8.360 nan 0.000 0.458 65 Q N 0.000 119.796 119.800 -0.007 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