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 1fhr_20_P DATA FIRST_RESID 826 DATA SEQUENCE EDIXYLD 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 826 E HA 0.000 4.357 4.350 0.012 0.000 0.291 826 E C 0.000 176.611 176.600 0.018 0.000 1.382 826 E CA 0.000 56.408 56.400 0.014 0.000 0.976 826 E CB 0.000 29.709 29.700 0.014 0.000 0.812 827 D N 2.078 122.489 120.400 0.018 0.000 2.365 827 D HA 0.326 4.981 4.640 0.025 0.000 0.237 827 D C -0.010 176.309 176.300 0.030 0.000 1.190 827 D CA -0.082 53.932 54.000 0.023 0.000 0.867 827 D CB -0.286 40.525 40.800 0.018 0.000 1.050 827 D HN -0.045 8.334 8.370 0.015 0.000 0.491 831 L N 3.400 124.650 121.223 0.046 0.000 2.506 831 L HA 0.437 4.853 4.340 0.127 0.000 0.257 831 L C -1.790 175.128 176.870 0.081 0.000 0.964 831 L CA -0.634 54.247 54.840 0.070 0.000 0.836 831 L CB 2.933 44.984 42.059 -0.012 0.000 1.384 831 L HN 0.522 8.555 8.230 -0.329 0.000 0.410 832 D N 0.000 120.457 120.400 0.095 0.000 6.856 832 D HA 0.000 4.697 4.640 0.095 0.000 0.175 832 D CA 0.000 54.050 54.000 0.083 0.000 0.868 832 D CB 0.000 40.855 40.800 0.092 0.000 0.688 832 D HN 0.000 8.420 8.370 0.084 0.000 0.683