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 1oyt_1_I DATA FIRST_RESID 2 DATA SEQUENCE FEEIP 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 2 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2 F C 0.000 175.800 175.800 -0.000 0.000 0.967 2 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 2 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 3 E N 3.183 123.472 120.200 0.148 0.000 2.373 3 E HA 0.129 4.482 4.350 0.006 0.000 0.267 3 E C -0.398 176.268 176.600 0.110 0.000 1.032 3 E CA -0.494 55.962 56.400 0.092 0.000 0.889 3 E CB 0.741 30.475 29.700 0.057 0.000 0.984 3 E HN 0.370 nan 8.360 nan 0.000 0.425 4 E N 3.219 123.462 120.200 0.071 0.000 2.413 4 E HA 0.051 4.404 4.350 0.006 0.000 0.263 4 E C 0.308 176.935 176.600 0.044 0.000 1.015 4 E CA 0.193 56.626 56.400 0.054 0.000 0.916 4 E CB 0.437 30.158 29.700 0.036 0.000 0.947 4 E HN 0.430 nan 8.360 nan 0.000 0.440 5 I N -0.531 120.059 120.570 0.032 0.000 2.783 5 I HA 0.473 4.646 4.170 0.006 0.000 0.312 5 I C -1.599 174.526 176.117 0.014 0.000 0.988 5 I CA -2.082 59.231 61.300 0.023 0.000 1.182 5 I CB -0.151 37.856 38.000 0.013 0.000 1.368 5 I HN 0.213 nan 8.210 nan 0.000 0.511 6 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P CA 0.000 63.105 63.100 0.008 0.000 0.000 6 P CB 0.000 31.704 31.700 0.006 0.000 0.000