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 1mue_1_C DATA FIRST_RESID 355 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.197 176.300 -0.172 0.000 2.045 355 D CA 0.000 53.940 54.000 -0.099 0.000 0.868 355 D CB 0.000 40.703 40.800 -0.162 0.000 0.688 356 F N 2.245 122.195 119.950 -0.000 0.000 2.429 356 F HA 0.297 4.824 4.527 -0.000 0.000 0.348 356 F C 1.377 177.177 175.800 -0.000 0.000 1.109 356 F CA -0.238 57.762 58.000 -0.000 0.000 1.232 356 F CB 0.919 39.919 39.000 -0.000 0.000 1.157 356 F HN -0.141 nan 8.300 nan 0.000 0.564 357 E N 2.015 122.309 120.200 0.157 0.000 2.331 357 E HA 0.106 4.461 4.350 0.008 0.000 0.272 357 E C -0.753 175.907 176.600 0.099 0.000 1.036 357 E CA -0.881 55.575 56.400 0.092 0.000 0.864 357 E CB 0.632 30.366 29.700 0.056 0.000 1.035 357 E HN 0.482 nan 8.360 nan 0.000 0.408 358 E N 3.171 123.410 120.200 0.065 0.000 2.558 358 E HA 0.030 4.384 4.350 0.008 0.000 0.255 358 E C -0.017 176.608 176.600 0.041 0.000 0.968 358 E CA 0.458 56.887 56.400 0.048 0.000 0.939 358 E CB 0.010 29.729 29.700 0.032 0.000 0.921 358 E HN 0.406 nan 8.360 nan 0.000 0.477 359 I N -0.584 120.006 120.570 0.033 0.000 2.676 359 I HA 0.572 4.747 4.170 0.008 0.000 0.309 359 I C -2.044 174.082 176.117 0.014 0.000 0.990 359 I CA -2.922 58.392 61.300 0.024 0.000 1.168 359 I CB 1.034 39.044 38.000 0.017 0.000 1.343 359 I HN 0.198 nan 8.210 nan 0.000 0.482 360 P HA 0.027 nan 4.420 nan 0.000 0.263 360 P C 0.204 177.507 177.300 0.004 0.000 1.195 360 P CA 0.179 63.284 63.100 0.008 0.000 0.762 360 P CB 0.614 32.318 31.700 0.007 0.000 0.799 361 E N 3.230 123.432 120.200 0.003 0.000 2.267 361 E HA -0.148 4.207 4.350 0.008 0.000 0.197 361 E C 0.989 177.589 176.600 -0.001 0.000 0.998 361 E CA 1.359 57.760 56.400 0.001 0.000 0.830 361 E CB -0.453 29.248 29.700 0.002 0.000 0.751 361 E HN 0.616 nan 8.360 nan 0.000 0.491 365 Q N 0.000 119.796 119.800 -0.007 0.000 0.000 365 Q HA 0.000 4.345 4.340 0.008 0.000 0.000 365 Q CA 0.000 55.800 55.803 -0.006 0.000 0.000 365 Q CB 0.000 28.736 28.738 -0.004 0.000 0.000 365 Q HN 0.000 nan 8.270 nan 0.000 0.000