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 3m5o_1_C DATA FIRST_RESID 1 DATA SEQUENCE TEDVVCC 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 E N 2.054 122.254 120.200 -0.000 0.000 2.360 2 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 2 E C -0.232 176.368 176.600 -0.000 0.000 1.022 2 E CA -0.073 56.327 56.400 -0.000 0.000 0.887 2 E CB 0.652 30.352 29.700 -0.000 0.000 0.990 2 E HN 0.431 8.791 8.360 -0.000 0.000 0.426 3 D N 0.939 121.339 120.400 -0.000 0.000 2.661 3 D HA 0.296 4.936 4.640 -0.000 0.000 0.228 3 D C -1.385 174.915 176.300 -0.000 0.000 1.183 3 D CA -0.618 53.382 54.000 -0.000 0.000 0.844 3 D CB 1.952 42.752 40.800 -0.000 0.000 1.555 3 D HN 0.109 8.479 8.370 -0.000 0.000 0.453 4 V N 2.067 121.981 119.914 -0.000 0.000 2.364 4 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 4 V C 0.091 176.185 176.094 -0.000 0.000 1.036 4 V CA -0.568 61.732 62.300 -0.000 0.000 0.880 4 V CB 1.325 33.148 31.823 -0.000 0.000 0.991 4 V HN 0.296 8.486 8.190 -0.000 0.000 0.460 5 V N 4.486 124.400 119.914 -0.000 0.000 2.384 5 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 5 V C 0.280 176.374 176.094 -0.000 0.000 1.020 5 V CA -0.641 61.659 62.300 -0.000 0.000 0.850 5 V CB 1.511 33.334 31.823 -0.000 0.000 0.987 5 V HN 0.971 9.161 8.190 -0.000 0.000 0.436 6 C N 4.758 124.058 119.300 -0.000 0.000 2.642 6 C HA 0.277 4.737 4.460 -0.000 0.000 0.420 6 C C 1.035 176.025 174.990 -0.000 0.000 1.349 6 C CA -0.143 58.875 59.018 -0.000 0.000 1.821 6 C CB -0.989 26.751 27.740 -0.000 0.000 2.637 6 C HN 0.988 9.218 8.230 -0.000 0.000 0.605 7 C N 0.000 119.300 119.300 -0.000 0.000 2.653 7 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 7 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 7 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 7 C HN 0.000 8.230 8.230 -0.000 0.000 0.568