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 1lzq_1_I DATA FIRST_RESID 203 DATA SEQUENCE FEF 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 203 F HA 0.000 nan 4.527 nan 0.000 0.279 203 F C 0.000 175.868 175.800 0.113 0.000 0.967 203 F CA 0.000 58.049 58.000 0.081 0.000 1.383 203 F CB 0.000 39.050 39.000 0.083 0.000 1.145 204 E N 6.884 126.942 120.200 -0.236 0.000 2.275 204 E HA 0.423 4.773 4.350 0.000 0.000 0.270 204 E C -1.817 174.670 176.600 -0.188 0.000 0.882 204 E CA -0.391 55.808 56.400 -0.334 0.000 0.758 204 E CB 2.293 31.890 29.700 -0.172 0.000 1.195 204 E HN 0.506 nan 8.360 nan 0.000 0.419 205 F N 0.000 119.722 119.950 -0.379 0.000 2.286 205 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 205 F CA 0.000 57.886 58.000 -0.190 0.000 1.383 205 F CB 0.000 38.914 39.000 -0.143 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574