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 1zsr_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 0.000 175.856 175.800 0.093 0.000 0.967 203 F CA 0.000 58.053 58.000 0.088 0.000 1.383 203 F CB 0.000 39.058 39.000 0.096 0.000 1.145 204 E N 6.727 126.958 120.200 0.052 0.000 2.381 204 E HA 0.380 4.731 4.350 0.002 0.000 0.286 204 E C -2.046 174.569 176.600 0.026 0.000 0.960 204 E CA -0.240 56.036 56.400 -0.207 0.000 0.793 204 E CB 2.374 32.000 29.700 -0.123 0.000 1.225 204 E HN 0.549 nan 8.360 nan 0.000 0.420 205 F N 0.000 119.852 119.950 -0.163 0.000 2.286 205 F HA 0.000 4.528 4.527 0.001 0.000 0.279 205 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 205 F CB 0.000 39.016 39.000 0.027 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574