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 1zj7_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 0.000 175.818 175.800 0.030 0.000 0.967 203 F CA 0.000 58.031 58.000 0.052 0.000 1.383 203 F CB 0.000 39.044 39.000 0.074 0.000 1.145 204 E N 6.227 126.290 120.200 -0.227 0.000 2.314 204 E HA 0.486 4.837 4.350 0.002 0.000 0.272 204 E C -1.838 174.627 176.600 -0.226 0.000 0.884 204 E CA -0.373 55.759 56.400 -0.447 0.000 0.753 204 E CB 2.606 32.149 29.700 -0.260 0.000 1.213 204 E HN 0.459 nan 8.360 nan 0.000 0.432 205 F N 0.000 119.794 119.950 -0.260 0.000 2.286 205 F HA 0.000 4.527 4.527 0.001 0.000 0.279 205 F CA 0.000 57.930 58.000 -0.117 0.000 1.383 205 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574