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 1qbq_1_P DATA FIRST_RESID 1 DATA SEQUENCE CVI 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 1 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 V N 5.347 125.261 119.914 -0.000 0.000 2.389 2 V HA 0.414 4.534 4.120 -0.000 0.000 0.264 2 V C 0.580 176.674 176.094 -0.000 0.000 1.049 2 V CA 0.171 62.471 62.300 -0.000 0.000 0.932 2 V CB 0.348 32.171 31.823 -0.000 0.000 1.011 2 V HN 0.731 8.921 8.190 -0.000 0.000 0.475 3 I N 0.000 120.570 120.570 -0.000 0.000 2.984 3 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 3 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 3 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 I HN 0.000 8.210 8.210 -0.000 0.000 0.494