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 1zrb_1_B 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 0.000 176.212 176.300 -0.146 0.000 2.045 355 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 355 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 356 F N 1.907 121.857 119.950 -0.000 0.000 2.394 356 F HA 0.327 4.854 4.527 -0.000 0.000 0.340 356 F C 2.034 177.834 175.800 -0.000 0.000 1.105 356 F CA -0.489 57.511 58.000 -0.000 0.000 1.124 356 F CB 1.778 40.778 39.000 -0.000 0.000 1.145 356 F HN -0.131 nan 8.300 nan 0.000 0.505 357 E N 2.370 122.658 120.200 0.146 0.000 1.969 357 E HA -0.211 4.145 4.350 0.009 0.000 0.222 357 E C -0.468 176.186 176.600 0.090 0.000 0.996 357 E CA 2.083 58.535 56.400 0.087 0.000 0.886 357 E CB 0.128 29.868 29.700 0.068 0.000 0.810 357 E HN 0.737 nan 8.360 nan 0.000 0.545 358 E N -0.570 119.680 120.200 0.084 0.000 3.745 358 E HA 0.119 4.474 4.350 0.009 0.000 0.349 358 E C -0.646 175.979 176.600 0.041 0.000 1.106 358 E CA -0.197 56.237 56.400 0.057 0.000 0.879 358 E CB -0.710 29.015 29.700 0.040 0.000 1.186 358 E HN 0.393 nan 8.360 nan 0.000 0.519 359 I N -0.836 119.752 120.570 0.029 0.000 2.797 359 I HA 0.659 4.835 4.170 0.009 0.000 0.310 359 I C -2.092 174.032 176.117 0.012 0.000 0.990 359 I CA -2.403 58.908 61.300 0.019 0.000 1.228 359 I CB 0.307 38.312 38.000 0.008 0.000 1.406 359 I HN 0.308 nan 8.210 nan 0.000 0.534 360 P HA 0.052 nan 4.420 nan 0.000 0.266 360 P C 0.079 177.381 177.300 0.003 0.000 1.193 360 P CA 0.018 63.122 63.100 0.006 0.000 0.770 360 P CB 0.498 32.201 31.700 0.006 0.000 0.836 361 E N 0.650 120.852 120.200 0.003 0.000 2.160 361 E HA -0.169 4.186 4.350 0.009 0.000 0.195 361 E C 0.270 176.869 176.600 -0.001 0.000 0.991 361 E CA 0.890 57.291 56.400 0.001 0.000 0.810 361 E CB -0.033 29.667 29.700 0.001 0.000 0.742 361 E HN 0.622 nan 8.360 nan 0.000 0.466 364 L N 0.000 121.217 121.223 -0.010 0.000 2.949 364 L HA 0.000 4.346 4.340 0.009 0.000 0.249 364 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 364 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502