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 8kme_1_3 DATA FIRST_RESID 355 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.115 176.300 -0.309 0.000 2.045 355 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 355 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 356 F N 1.492 121.442 119.950 -0.000 0.000 2.403 356 F HA 0.436 4.963 4.527 -0.000 0.000 0.326 356 F C 1.131 176.931 175.800 -0.000 0.000 1.081 356 F CA -0.805 57.195 58.000 -0.000 0.000 1.041 356 F CB 1.304 40.304 39.000 -0.000 0.000 1.234 356 F HN -0.024 nan 8.300 nan 0.000 0.503 357 E N 1.064 121.353 120.200 0.148 0.000 2.266 357 E HA 0.440 4.793 4.350 0.004 0.000 0.277 357 E C -0.265 176.401 176.600 0.110 0.000 1.018 357 E CA -0.540 55.913 56.400 0.088 0.000 0.840 357 E CB 1.058 30.786 29.700 0.047 0.000 1.082 357 E HN 0.689 nan 8.360 nan 0.000 0.395 358 E N 3.479 123.722 120.200 0.072 0.000 2.437 358 E HA 0.259 4.612 4.350 0.004 0.000 0.263 358 E C 0.064 176.693 176.600 0.048 0.000 1.030 358 E CA 0.541 56.975 56.400 0.056 0.000 0.934 358 E CB 0.014 nan 29.700 nan 0.000 0.943 358 E HN 0.544 nan 8.360 nan 0.000 0.444 359 I N -1.451 119.141 120.570 0.037 0.000 2.530 359 I HA 0.677 4.849 4.170 0.004 0.000 0.297 359 I C -2.344 173.784 176.117 0.017 0.000 1.011 359 I CA -2.691 58.626 61.300 0.029 0.000 1.107 359 I CB 1.934 39.949 38.000 0.025 0.000 1.285 359 I HN 0.275 nan 8.210 nan 0.000 0.436 360 P HA 0.120 nan 4.420 nan 0.000 0.261 360 P C 0.725 178.029 177.300 0.006 0.000 1.173 360 P CA 0.369 63.475 63.100 0.010 0.000 0.760 360 P CB 0.531 32.237 31.700 0.010 0.000 0.783 361 E N 1.204 121.407 120.200 0.005 0.000 2.333 361 E HA -0.046 4.306 4.350 0.004 0.000 0.198 361 E C 1.103 177.704 176.600 0.001 0.000 1.007 361 E CA 1.565 57.967 56.400 0.003 0.000 0.845 361 E CB -1.031 nan 29.700 nan 0.000 0.766 361 E HN 0.820 nan 8.360 nan 0.000 0.507 364 L N 0.000 121.219 121.223 -0.007 0.000 2.949 364 L HA 0.000 4.343 4.340 0.004 0.000 0.249 364 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 364 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502