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 2zhr_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVNXXAEF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 V N -0.426 119.490 119.914 0.003 0.000 2.604 2 V HA 0.786 4.906 4.120 -0.000 0.000 0.305 2 V C -0.916 175.181 176.094 0.004 0.000 1.043 2 V CA -0.486 61.816 62.300 0.003 0.000 0.888 2 V CB 1.143 32.968 31.823 0.003 0.000 0.995 2 V HN 0.797 nan 8.190 nan 0.000 0.429 7 E N 0.709 120.958 120.200 0.081 0.000 2.283 7 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 7 E C -1.034 175.675 176.600 0.181 0.000 1.027 7 E CA -0.142 56.318 56.400 0.100 0.000 0.843 7 E CB 1.567 31.301 29.700 0.057 0.000 1.062 7 E HN 0.497 nan 8.360 nan 0.000 0.401 8 F N 0.000 119.950 119.950 -0.000 0.000 2.286 8 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 8 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 8 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574