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_D 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 1.385 121.585 120.200 -0.000 0.000 2.301 2 E HA 0.466 4.816 4.350 -0.000 0.000 0.275 2 E C -0.882 175.718 176.600 -0.000 0.000 1.030 2 E CA -0.644 55.756 56.400 -0.000 0.000 0.852 2 E CB 0.743 30.443 29.700 -0.000 0.000 1.060 2 E HN 0.456 8.816 8.360 -0.000 0.000 0.401 3 D N 1.579 121.979 120.400 -0.000 0.000 2.934 3 D HA 0.190 4.830 4.640 -0.000 0.000 0.230 3 D C -1.063 175.237 176.300 -0.000 0.000 1.204 3 D CA -0.480 53.520 54.000 -0.000 0.000 0.873 3 D CB 2.326 43.126 40.800 -0.000 0.000 1.645 3 D HN 0.077 8.447 8.370 -0.000 0.000 0.502 4 V N 2.034 121.948 119.914 -0.000 0.000 2.334 4 V HA 0.191 4.311 4.120 -0.000 0.000 0.267 4 V C 0.301 176.395 176.094 -0.000 0.000 1.040 4 V CA -0.582 61.718 62.300 -0.000 0.000 0.866 4 V CB 1.169 32.992 31.823 -0.000 0.000 1.019 4 V HN 0.278 8.467 8.190 -0.000 0.000 0.468 5 V N 4.445 124.359 119.914 -0.000 0.000 2.370 5 V HA 0.236 4.356 4.120 -0.000 0.000 0.279 5 V C 0.473 176.567 176.094 -0.000 0.000 1.029 5 V CA -0.564 61.736 62.300 -0.000 0.000 0.870 5 V CB 1.340 33.163 31.823 -0.000 0.000 0.984 5 V HN 0.952 9.142 8.190 -0.000 0.000 0.451 6 C N 4.938 124.238 119.300 -0.000 0.000 2.642 6 C HA 0.265 4.725 4.460 -0.000 0.000 0.420 6 C C 1.027 176.017 174.990 -0.000 0.000 1.349 6 C CA -0.231 58.787 59.018 -0.000 0.000 1.821 6 C CB -0.963 26.777 27.740 -0.000 0.000 2.637 6 C HN 0.990 9.220 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