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 3kd7_1_I DATA FIRST_RESID 1 DATA SEQUENCE MEEVD 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 1.833 122.033 120.200 -0.000 0.000 2.191 2 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 2 E C -0.869 175.731 176.600 -0.000 0.000 0.948 2 E CA -0.404 55.996 56.400 -0.000 0.000 0.802 2 E CB 1.880 31.580 29.700 -0.000 0.000 1.137 2 E HN 0.540 8.900 8.360 -0.000 0.000 0.397 3 E N 0.269 120.469 120.200 -0.000 0.000 2.790 3 E HA 0.531 4.881 4.350 -0.000 0.000 0.256 3 E C -0.364 176.236 176.600 -0.000 0.000 1.246 3 E CA -0.971 55.429 56.400 -0.000 0.000 1.041 3 E CB 1.235 30.935 29.700 -0.000 0.000 1.272 3 E HN 0.279 8.639 8.360 -0.000 0.000 0.603 4 V N -1.199 118.715 119.914 -0.000 0.000 2.808 4 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 4 V C -1.263 174.831 176.094 -0.000 0.000 1.099 4 V CA -0.940 61.360 62.300 -0.000 0.000 0.920 4 V CB 1.835 33.658 31.823 -0.000 0.000 1.014 4 V HN 0.539 8.729 8.190 -0.000 0.000 0.425 5 D N 0.000 120.400 120.400 -0.000 0.000 0.000 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.000