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 1doj_1_B 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 0.000 176.235 176.300 -0.108 0.000 2.045 355 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 355 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 356 F N 2.638 122.588 119.950 -0.000 0.000 2.411 356 F HA 0.327 4.854 4.527 -0.000 0.000 0.350 356 F C 1.029 176.829 175.800 -0.000 0.000 1.114 356 F CA -0.744 57.257 58.000 -0.000 0.000 1.135 356 F CB 1.485 40.485 39.000 -0.000 0.000 1.120 356 F HN -0.157 nan 8.300 nan 0.000 0.495 357 E N 4.629 124.915 120.200 0.142 0.000 2.415 357 E HA 0.011 4.359 4.350 -0.004 0.000 0.263 357 E C -0.283 176.386 176.600 0.115 0.000 0.995 357 E CA -0.539 55.916 56.400 0.092 0.000 0.915 357 E CB 0.441 30.174 29.700 0.055 0.000 0.951 357 E HN 0.677 nan 8.360 nan 0.000 0.449 358 E N 4.860 125.106 120.200 0.077 0.000 2.413 358 E HA 0.073 4.421 4.350 -0.004 0.000 0.263 358 E C 0.382 177.010 176.600 0.047 0.000 1.015 358 E CA -0.283 56.152 56.400 0.058 0.000 0.916 358 E CB 0.451 30.174 29.700 0.038 0.000 0.947 358 E HN 0.522 nan 8.360 nan 0.000 0.440 359 I N -1.386 119.206 120.570 0.035 0.000 2.677 359 I HA 0.418 4.586 4.170 -0.004 0.000 0.305 359 I C -2.234 173.892 176.117 0.016 0.000 0.988 359 I CA -3.018 58.298 61.300 0.026 0.000 1.260 359 I CB 0.478 38.489 38.000 0.018 0.000 1.410 359 I HN 0.279 nan 8.210 nan 0.000 0.523 360 P HA -0.005 nan 4.420 nan 0.000 0.261 360 P C 0.406 177.709 177.300 0.005 0.000 1.173 360 P CA 0.099 63.205 63.100 0.009 0.000 0.760 360 P CB 0.452 32.157 31.700 0.008 0.000 0.783 361 E N 1.786 121.989 120.200 0.005 0.000 2.267 361 E HA -0.179 4.168 4.350 -0.004 0.000 0.197 361 E C 0.785 177.385 176.600 0.000 0.000 0.998 361 E CA 0.746 57.147 56.400 0.002 0.000 0.830 361 E CB 0.254 29.955 29.700 0.002 0.000 0.751 361 E HN 0.708 nan 8.360 nan 0.000 0.491 365 Q N 0.000 119.796 119.800 -0.006 0.000 0.000 365 Q HA 0.000 4.338 4.340 -0.004 0.000 0.000 365 Q CA 0.000 55.800 55.803 -0.005 0.000 0.000 365 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 365 Q HN 0.000 nan 8.270 nan 0.000 0.000