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 1f9e_1_U DATA FIRST_RESID 4501 DATA SEQUENCE DEVD 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 4501 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4501 D C 0.000 176.300 176.300 -0.000 0.000 2.045 4501 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4501 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4502 E N 0.747 120.947 120.200 -0.000 0.000 2.352 4502 E HA 0.489 4.839 4.350 -0.000 0.000 0.280 4502 E C -0.985 175.615 176.600 -0.000 0.000 0.930 4502 E CA -1.299 55.101 56.400 -0.000 0.000 0.765 4502 E CB 2.648 32.348 29.700 -0.000 0.000 1.219 4502 E HN 0.481 8.841 8.360 -0.000 0.000 0.434 4503 V N 0.261 120.175 119.914 -0.000 0.000 2.432 4503 V HA 0.500 4.620 4.120 -0.000 0.000 0.275 4503 V C -0.059 176.035 176.094 -0.000 0.000 1.043 4503 V CA -0.454 61.846 62.300 -0.000 0.000 0.925 4503 V CB 1.296 33.119 31.823 -0.000 0.000 0.985 4503 V HN 0.581 8.771 8.190 -0.000 0.000 0.466 4504 D N 0.000 120.400 120.400 -0.000 0.000 6.856 4504 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4504 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4504 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4504 D HN 0.000 8.370 8.370 -0.000 0.000 0.683