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 3prk_1_I DATA FIRST_RESID 281 DATA SEQUENCE AAPA 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 281 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 281 A C 0.000 177.584 177.584 -0.000 0.000 1.274 281 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 281 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 282 A N 0.064 122.884 122.820 -0.000 0.000 2.594 282 A HA 0.951 5.271 4.320 -0.000 0.000 0.291 282 A C -2.939 174.645 177.584 -0.000 0.000 1.105 282 A CA -1.055 50.982 52.037 -0.000 0.000 0.694 282 A CB 0.392 19.392 19.000 -0.000 0.000 1.291 282 A HN 0.998 9.148 8.150 -0.000 0.000 0.410 283 P HA 0.716 5.136 4.420 -0.000 0.000 0.277 283 P C -0.326 176.974 177.300 -0.000 0.000 1.240 283 P CA -0.095 63.005 63.100 -0.000 0.000 0.798 283 P CB 1.438 33.138 31.700 -0.000 0.000 0.979 284 A N 0.000 122.820 122.820 -0.000 0.000 2.254 284 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 284 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 284 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 284 A HN 0.000 8.150 8.150 -0.000 0.000 0.486