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 1d0a_1_H DATA FIRST_RESID 262 DATA SEQUENCE PIQEE 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 262 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 262 P C 0.000 177.300 177.300 -0.000 0.000 1.155 262 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 262 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 263 I N 0.970 121.540 120.570 -0.000 0.000 2.436 263 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 263 I C 0.621 176.738 176.117 -0.000 0.000 1.010 263 I CA -0.759 60.541 61.300 -0.000 0.000 1.098 263 I CB 2.126 40.126 38.000 -0.000 0.000 1.266 263 I HN 0.244 8.454 8.210 -0.000 0.000 0.434 264 Q N 4.935 124.735 119.800 -0.000 0.000 2.421 264 Q HA 0.085 4.425 4.340 -0.000 0.000 0.255 264 Q C -0.011 175.989 176.000 -0.000 0.000 1.013 264 Q CA -0.189 55.614 55.803 -0.000 0.000 0.895 264 Q CB 0.760 29.498 28.738 -0.000 0.000 1.271 264 Q HN 0.581 8.851 8.270 -0.000 0.000 0.460 265 E N 1.470 121.670 120.200 -0.000 0.000 2.383 265 E HA 0.092 4.442 4.350 -0.000 0.000 0.264 265 E C -0.687 175.913 176.600 -0.000 0.000 1.050 265 E CA -0.147 56.253 56.400 -0.000 0.000 0.896 265 E CB 0.799 30.499 29.700 -0.000 0.000 0.982 265 E HN 0.407 8.767 8.360 -0.000 0.000 0.424 266 E N 0.000 120.200 120.200 -0.000 0.000 0.000 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 266 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 266 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 266 E HN 0.000 8.360 8.360 -0.000 0.000 0.000