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 3iqu_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 1.026 121.526 120.500 -0.000 0.000 2.560 256 R HA 0.484 4.824 4.340 -0.000 0.000 0.270 256 R C -0.180 176.120 176.300 -0.000 0.000 1.074 256 R CA -0.472 55.628 56.100 -0.000 0.000 1.140 256 R CB 1.084 31.384 30.300 -0.000 0.000 1.073 256 R HN 0.515 8.785 8.270 -0.000 0.000 0.527 257 S N 0.849 116.549 115.700 -0.000 0.000 2.560 257 S HA 0.034 4.504 4.470 -0.000 0.000 0.284 257 S C 0.249 174.849 174.600 -0.000 0.000 1.327 257 S CA -0.070 58.130 58.200 -0.000 0.000 1.055 257 S CB 0.874 64.074 63.200 -0.000 0.000 0.868 257 S HN 0.427 8.737 8.310 -0.000 0.000 0.506 260 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