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 1z7z_1_5 DATA FIRST_RESID 235 DATA SEQUENCE LIGRT 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 235 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 235 L C 0.000 176.870 176.870 -0.000 0.000 1.165 235 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 235 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 236 I N 2.134 122.704 120.570 -0.000 0.000 2.132 236 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 236 I C 1.528 177.645 176.117 -0.000 0.000 1.012 236 I CA 3.107 64.406 61.300 -0.000 0.000 1.288 236 I CB -0.169 37.831 38.000 -0.000 0.000 0.997 236 I HN 1.320 9.530 8.210 -0.000 0.000 0.402 237 G N -0.414 108.386 108.800 -0.000 0.000 2.742 237 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.255 237 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.255 237 G C 0.725 175.625 174.900 -0.000 0.000 1.322 237 G CA 0.862 45.962 45.100 -0.000 0.000 0.967 237 G HN 0.765 9.055 8.290 -0.000 0.000 0.556 238 R N -1.465 119.035 120.500 -0.000 0.000 1.769 238 R HA 0.138 4.478 4.340 -0.000 0.000 0.030 238 R C 0.800 177.100 176.300 -0.000 0.000 0.820 238 R CA 1.911 58.011 56.100 -0.000 0.000 3.450 238 R CB -0.896 29.404 30.300 -0.000 0.000 0.830 238 R HN 2.759 11.029 8.270 -0.000 0.000 0.571 239 T N 0.000 114.554 114.554 -0.000 0.000 0.000 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 239 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 239 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 239 T HN 0.000 8.240 8.240 -0.000 0.000 0.000