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 2b26_1_D DATA FIRST_RESID 1 DATA SEQUENCE PTVEEVD 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 T N -0.236 114.318 114.554 -0.000 0.000 2.865 2 T HA 0.527 4.877 4.350 -0.000 0.000 0.302 2 T C -0.001 174.699 174.700 -0.000 0.000 1.078 2 T CA -0.517 61.583 62.100 -0.000 0.000 0.942 2 T CB 0.715 69.583 68.868 -0.000 0.000 1.387 2 T HN 0.071 8.311 8.240 -0.000 0.000 0.557 3 V N 2.233 122.147 119.914 -0.000 0.000 2.326 3 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 3 V C -0.537 175.557 176.094 -0.000 0.000 1.015 3 V CA -0.988 61.312 62.300 -0.000 0.000 0.823 3 V CB 0.735 32.558 31.823 -0.000 0.000 1.009 3 V HN 0.828 9.018 8.190 -0.000 0.000 0.436 4 E N 3.233 123.433 120.200 -0.000 0.000 2.289 4 E HA 0.486 4.836 4.350 -0.000 0.000 0.278 4 E C -0.352 176.248 176.600 -0.000 0.000 1.032 4 E CA -0.397 56.003 56.400 -0.000 0.000 0.854 4 E CB 1.120 30.820 29.700 -0.000 0.000 1.046 4 E HN 0.715 9.075 8.360 -0.000 0.000 0.409 5 E N 2.980 123.180 120.200 -0.000 0.000 2.502 5 E HA 0.242 4.592 4.350 -0.000 0.000 0.261 5 E C -0.849 175.751 176.600 -0.000 0.000 0.974 5 E CA -0.641 55.759 56.400 -0.000 0.000 0.795 5 E CB 0.912 30.612 29.700 -0.000 0.000 1.385 5 E HN 0.464 8.824 8.360 -0.000 0.000 0.400 6 V N 2.333 122.247 119.914 -0.000 0.000 3.524 6 V HA 0.162 4.282 4.120 -0.000 0.000 0.303 6 V C 0.547 176.641 176.094 -0.000 0.000 1.130 6 V CA 0.350 62.650 62.300 -0.000 0.000 1.225 6 V CB 0.488 32.311 31.823 -0.000 0.000 1.056 6 V HN 0.816 9.006 8.190 -0.000 0.000 0.495 7 D N 0.000 120.400 120.400 -0.000 0.000 6.856 7 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 7 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 7 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 7 D HN 0.000 8.370 8.370 -0.000 0.000 0.683