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 3iqg_1_P DATA FIRST_RESID 264 DATA SEQUENCE NWNI 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 264 N HA 0.000 nan 4.740 nan 0.000 0.220 264 N C 0.000 175.653 175.510 0.238 0.000 1.280 264 N CA 0.000 53.071 53.050 0.035 0.000 0.885 264 N CB 0.000 38.489 38.487 0.003 0.000 1.341 265 W N 1.604 122.904 121.300 -0.000 0.000 3.197 265 W HA 0.420 5.080 4.660 -0.000 0.000 0.274 265 W C 0.475 176.994 176.519 -0.000 0.000 1.297 265 W CA -0.659 56.686 57.345 -0.000 0.000 1.662 265 W CB -0.899 28.561 29.460 -0.000 0.000 1.106 265 W HN 0.046 nan 8.180 nan 0.000 0.663 266 N N 1.774 120.588 118.700 0.190 0.000 2.671 266 N HA 0.175 4.915 4.740 -0.000 0.000 0.274 266 N C -0.411 175.150 175.510 0.085 0.000 1.188 266 N CA 0.353 53.470 53.050 0.111 0.000 1.065 266 N CB -0.525 38.001 38.487 0.065 0.000 1.415 266 N HN -0.056 nan 8.380 nan 0.000 0.511 267 I N 0.000 120.620 120.570 0.084 0.000 2.984 267 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 267 I CA 0.000 61.334 61.300 0.057 0.000 1.566 267 I CB 0.000 38.034 38.000 0.056 0.000 1.214 267 I HN 0.000 nan 8.210 nan 0.000 0.494