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 3idi_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALDKW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 L N 1.826 123.024 121.223 -0.042 0.000 2.371 2 L HA 0.278 4.618 4.340 0.000 0.000 0.272 2 L C 0.672 177.496 176.870 -0.076 0.000 1.124 2 L CA -0.130 54.683 54.840 -0.045 0.000 0.816 2 L CB 0.915 42.953 42.059 -0.036 0.000 1.129 2 L HN 1.004 nan 8.230 nan 0.000 0.448 3 D N 1.452 121.808 120.400 -0.074 0.000 2.400 3 D HA -0.059 4.581 4.640 0.000 0.000 0.238 3 D C 1.165 177.333 176.300 -0.220 0.000 1.157 3 D CA 0.095 54.020 54.000 -0.125 0.000 0.889 3 D CB 0.949 41.709 40.800 -0.066 0.000 1.199 3 D HN 0.527 nan 8.370 nan 0.000 0.436 4 K N 1.783 121.918 120.400 -0.441 0.000 2.113 4 K HA -0.128 4.193 4.320 0.000 0.000 0.208 4 K C -0.055 176.129 176.600 -0.693 0.000 1.047 4 K CA 1.123 56.957 56.287 -0.755 0.000 0.928 4 K CB 0.085 31.890 32.500 -1.158 0.000 0.716 4 K HN 0.533 nan 8.250 nan 0.000 0.446 5 W N 0.000 121.300 121.300 -0.000 0.000 0.000 5 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 5 W CA 0.000 57.345 57.345 -0.000 0.000 0.000 5 W CB 0.000 29.460 29.460 -0.000 0.000 0.000 5 W HN 0.000 nan 8.180 nan 0.000 0.000