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 1pj8_1_I DATA FIRST_RESID 280 DATA SEQUENCE PAPFPA 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 280 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 280 P C 0.000 177.322 177.300 0.036 0.000 1.155 280 P CA 0.000 63.121 63.100 0.036 0.000 0.800 280 P CB 0.000 31.733 31.700 0.055 0.000 0.726 281 A N 0.714 123.559 122.820 0.041 0.000 2.437 281 A HA 0.735 5.055 4.320 0.000 0.000 0.293 281 A C -2.428 175.191 177.584 0.057 0.000 1.038 281 A CA -0.973 51.089 52.037 0.043 0.000 0.708 281 A CB -0.162 18.854 19.000 0.026 0.000 1.251 281 A HN 0.644 8.794 8.150 -0.000 0.000 0.409 282 P HA -0.079 4.341 4.420 -0.000 0.000 0.286 282 P C -0.253 177.136 177.300 0.148 0.000 1.522 282 P CA 0.712 63.862 63.100 0.085 0.000 1.147 282 P CB -0.073 31.615 31.700 -0.020 0.000 0.722 283 F N -2.544 117.406 119.950 -0.000 0.000 2.677 283 F HA 0.445 4.972 4.527 -0.000 0.000 0.388 283 F C -2.088 173.712 175.800 -0.000 0.000 1.400 283 F CA -1.130 56.870 58.000 -0.000 0.000 1.162 283 F CB -0.630 38.370 39.000 -0.000 0.000 1.135 283 F HN 0.067 8.367 8.300 -0.000 0.000 0.516 284 P HA 0.734 5.154 4.420 -0.000 0.000 0.325 284 P C -0.643 176.641 177.300 -0.026 0.000 1.382 284 P CA -0.243 62.831 63.100 -0.043 0.000 0.863 284 P CB 0.223 31.904 31.700 -0.032 0.000 2.140 285 A N 0.000 122.809 122.820 -0.019 0.000 2.254 285 A HA 0.000 4.320 4.320 0.000 0.000 0.244 285 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 285 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 285 A HN 0.000 8.150 8.150 -0.000 0.000 0.486