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 1se0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIAYFIP 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 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.061 52.037 0.041 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 I N 0.690 121.285 120.570 0.041 0.000 2.474 2 I HA 0.630 4.800 4.170 -0.000 0.000 0.294 2 I C 0.661 176.776 176.117 -0.002 0.000 1.005 2 I CA -0.274 60.999 61.300 -0.046 0.000 1.113 2 I CB 1.795 39.686 38.000 -0.182 0.000 1.289 2 I HN 0.963 nan 8.210 nan 0.000 0.436 3 A N 5.427 128.222 122.820 -0.042 0.000 2.343 3 A HA 0.330 4.649 4.320 -0.000 0.000 0.305 3 A C -0.016 177.567 177.584 -0.003 0.000 1.308 3 A CA -0.073 51.986 52.037 0.037 0.000 0.949 3 A CB -0.414 18.590 19.000 0.006 0.000 1.148 3 A HN 0.702 nan 8.150 nan 0.000 0.545 4 Y N 1.443 121.786 120.300 0.073 0.000 2.571 4 Y HA 0.154 4.704 4.550 -0.000 0.000 0.294 4 Y C 0.231 176.238 175.900 0.178 0.000 1.141 4 Y CA 1.142 59.300 58.100 0.095 0.000 1.308 4 Y CB 0.049 38.560 38.460 0.085 0.000 1.002 4 Y HN 0.643 nan 8.280 nan 0.000 0.551 5 F N 0.022 120.046 119.950 0.123 0.000 2.623 5 F HA 0.489 5.016 4.527 0.000 0.000 0.323 5 F C -1.688 174.139 175.800 0.044 0.000 1.158 5 F CA -1.604 56.438 58.000 0.069 0.000 1.030 5 F CB 0.877 39.920 39.000 0.071 0.000 1.280 5 F HN -0.310 nan 8.300 nan 0.000 0.474 6 I N 7.211 127.356 120.570 -0.708 0.000 2.378 6 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 6 I C -1.841 173.832 176.117 -0.741 0.000 0.992 6 I CA -1.821 59.190 61.300 -0.482 0.000 1.154 6 I CB 1.376 39.212 38.000 -0.274 0.000 1.315 6 I HN 0.516 nan 8.210 nan 0.000 0.448 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 7 P CB 0.000 31.724 31.700 0.041 0.000 0.726