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 1a4w_1_I DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEE 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 0.000 176.175 176.300 -0.208 0.000 2.045 355 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 355 D CB 0.000 nan 40.800 nan 0.000 0.688 356 F N 1.212 121.162 119.950 -0.000 0.000 2.495 356 F HA 0.350 4.877 4.527 -0.000 0.000 0.365 356 F C 1.240 177.040 175.800 -0.000 0.000 1.090 356 F CA -0.024 57.976 58.000 -0.000 0.000 1.235 356 F CB 1.375 40.375 39.000 -0.000 0.000 1.119 356 F HN 0.384 nan 8.300 nan 0.000 0.562 357 E N 2.490 122.741 120.200 0.085 0.000 2.344 357 E HA 0.162 4.511 4.350 -0.001 0.000 0.270 357 E C 0.036 176.697 176.600 0.102 0.000 1.021 357 E CA -0.274 56.165 56.400 0.064 0.000 0.887 357 E CB 0.746 30.464 29.700 0.029 0.000 0.997 357 E HN 0.746 nan 8.360 nan 0.000 0.429 358 E N 3.519 123.761 120.200 0.070 0.000 2.529 358 E HA 0.114 4.463 4.350 -0.001 0.000 0.259 358 E C -0.003 176.626 176.600 0.050 0.000 0.966 358 E CA 0.280 56.715 56.400 0.058 0.000 0.937 358 E CB -0.297 nan 29.700 nan 0.000 0.923 358 E HN 0.468 nan 8.360 nan 0.000 0.468 359 I N -0.383 120.214 120.570 0.045 0.000 2.577 359 I HA 0.689 4.858 4.170 -0.001 0.000 0.305 359 I C -2.089 174.041 176.117 0.021 0.000 0.986 359 I CA -2.532 58.788 61.300 0.034 0.000 1.189 359 I CB 1.196 39.215 38.000 0.033 0.000 1.355 359 I HN 0.310 nan 8.210 nan 0.000 0.476 360 P HA 0.209 nan 4.420 nan 0.000 0.265 360 P C 0.698 178.003 177.300 0.008 0.000 1.193 360 P CA 0.318 63.425 63.100 0.012 0.000 0.765 360 P CB 0.466 32.172 31.700 0.011 0.000 0.823 361 E N 1.461 121.665 120.200 0.007 0.000 2.118 361 E HA -0.096 4.253 4.350 -0.001 0.000 0.195 361 E C 1.158 177.759 176.600 0.003 0.000 0.992 361 E CA 1.763 58.166 56.400 0.004 0.000 0.804 361 E CB -1.281 28.422 29.700 0.004 0.000 0.741 361 E HN 0.853 nan 8.360 nan 0.000 0.458 362 E N 0.000 120.202 120.200 0.003 0.000 2.725 362 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 362 E CA 0.000 56.401 56.400 0.002 0.000 0.976 362 E CB 0.000 29.702 29.700 0.003 0.000 0.812 362 E HN 0.000 nan 8.360 nan 0.000 0.440