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 3iqv_1_P DATA FIRST_RESID 255 DATA SEQUENCE QRSTXT 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 0.888 121.388 120.500 -0.000 0.000 2.543 256 R HA 0.524 4.864 4.340 -0.000 0.000 0.268 256 R C -0.188 176.112 176.300 -0.000 0.000 1.067 256 R CA -0.585 55.515 56.100 -0.000 0.000 1.142 256 R CB 1.102 31.402 30.300 -0.000 0.000 1.110 256 R HN 0.489 8.759 8.270 -0.000 0.000 0.549 257 S N 0.918 116.618 115.700 -0.000 0.000 2.558 257 S HA 0.021 4.491 4.470 -0.000 0.000 0.288 257 S C 0.226 174.826 174.600 -0.000 0.000 1.318 257 S CA -0.021 58.179 58.200 -0.000 0.000 1.056 257 S CB 0.748 63.948 63.200 -0.000 0.000 0.853 257 S HN 0.428 8.738 8.310 -0.000 0.000 0.505 260 T N 0.000 114.554 114.554 -0.000 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 260 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 260 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 260 T HN 0.000 8.240 8.240 -0.000 0.000 0.658