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 3iqj_1_P DATA FIRST_RESID 255 DATA SEQUENCE QRSTXTPN 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 255 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 255 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 255 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 255 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 256 R N 0.750 121.250 120.500 -0.000 0.000 2.539 256 R HA 0.615 4.955 4.340 -0.000 0.000 0.275 256 R C 0.161 176.461 176.300 -0.000 0.000 1.077 256 R CA -0.114 55.986 56.100 -0.000 0.000 1.097 256 R CB 0.368 30.668 30.300 -0.000 0.000 1.018 256 R HN 0.576 8.846 8.270 -0.000 0.000 0.483 257 S N 0.857 116.557 115.700 -0.000 0.000 2.573 257 S HA 0.243 4.713 4.470 -0.000 0.000 0.277 257 S C 0.427 175.027 174.600 -0.000 0.000 1.346 257 S CA -0.097 58.103 58.200 -0.000 0.000 1.034 257 S CB 0.912 64.112 63.200 -0.000 0.000 0.879 257 S HN 0.795 9.105 8.310 -0.000 0.000 0.528 261 P HA 0.547 4.967 4.420 -0.000 0.000 0.281 261 P C -0.282 177.018 177.300 -0.000 0.000 1.281 261 P CA -0.681 62.419 63.100 -0.000 0.000 0.811 261 P CB 0.688 32.388 31.700 -0.000 0.000 1.154 262 N N 0.000 118.700 118.700 -0.000 0.000 1.763 262 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 262 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 262 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 262 N HN 0.000 8.380 8.380 -0.000 0.000 0.667