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 2pb8_1_P DATA FIRST_RESID 1 DATA SEQUENCE AVYS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 V N 4.822 124.768 119.914 0.052 0.000 3.063 2 V HA 0.219 4.339 4.120 -0.000 0.000 0.249 2 V C -0.071 176.093 176.094 0.117 0.000 0.908 2 V CA 0.063 62.407 62.300 0.074 0.000 0.966 2 V CB 0.718 32.571 31.823 0.050 0.000 1.015 2 V HN 1.545 nan 8.190 nan 0.000 0.512 3 Y N 4.899 125.199 120.300 -0.000 0.000 2.680 3 Y HA 0.312 4.862 4.550 -0.000 0.000 0.303 3 Y C 0.958 176.858 175.900 -0.000 0.000 1.166 3 Y CA 0.949 59.049 58.100 -0.000 0.000 1.344 3 Y CB 0.191 38.651 38.460 -0.000 0.000 1.002 3 Y HN 0.773 nan 8.280 nan 0.000 0.537 4 S N 0.000 115.820 115.700 0.200 0.000 2.498 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S CA 0.000 58.263 58.200 0.104 0.000 1.107 4 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 4 S HN 0.000 nan 8.310 nan 0.000 0.517