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 1iiq_1_I DATA FIRST_RESID 203 DATA SEQUENCE FQF 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 0.000 175.847 175.800 0.078 0.000 0.967 203 F CA 0.000 58.043 58.000 0.072 0.000 1.383 203 F CB 0.000 39.052 39.000 0.086 0.000 1.145 204 Q N 6.324 125.766 119.800 -0.596 0.000 2.438 204 Q HA 0.469 4.811 4.340 0.004 0.000 0.272 204 Q C -2.022 173.723 176.000 -0.425 0.000 0.994 204 Q CA -0.402 55.046 55.803 -0.591 0.000 0.887 204 Q CB 2.814 31.385 28.738 -0.278 0.000 1.432 204 Q HN 0.777 nan 8.270 nan 0.000 0.392 205 F N 0.000 119.666 119.950 -0.474 0.000 2.286 205 F HA 0.000 4.528 4.527 0.002 0.000 0.279 205 F CA 0.000 57.848 58.000 -0.253 0.000 1.383 205 F CB 0.000 38.879 39.000 -0.202 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574