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 2iv8_1_Q DATA FIRST_RESID 4 DATA SEQUENCE IVF 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.080 176.117 -0.062 0.000 1.063 4 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 4 I CB 0.000 38.006 38.000 0.010 0.000 1.214 5 V N 4.813 124.652 119.914 -0.124 0.000 3.276 5 V HA 0.464 4.584 4.120 -0.001 0.000 0.319 5 V C -0.317 175.322 176.094 -0.758 0.000 1.476 5 V CA 0.312 62.371 62.300 -0.401 0.000 1.097 5 V CB -0.283 31.260 31.823 -0.466 0.000 0.988 5 V HN 0.565 nan 8.190 nan 0.000 0.473 6 F N 0.000 119.950 119.950 -0.000 0.000 2.286 6 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 6 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 6 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 6 F HN 0.000 nan 8.300 nan 0.000 0.574