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 1p22_1_C DATA FIRST_RESID 30 DATA SEQUENCE YLDXGIHXGA T 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 30 Y HA 0.000 nan 4.550 nan 0.000 0.201 30 Y C 0.000 175.889 175.900 -0.018 0.000 1.272 30 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 30 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 31 L N 1.314 122.514 121.223 -0.038 0.000 2.739 31 L HA 0.632 4.982 4.340 0.017 0.000 0.196 31 L C -0.156 176.660 176.870 -0.090 0.000 1.405 31 L CA -0.301 54.497 54.840 -0.070 0.000 2.722 31 L CB 0.536 42.536 42.059 -0.098 0.000 2.563 31 L HN 0.753 nan 8.230 nan 0.000 1.005 35 I N -0.676 119.767 120.570 -0.211 0.000 2.787 35 I HA 0.746 4.926 4.170 0.017 0.000 0.294 35 I C -1.877 173.966 176.117 -0.456 0.000 1.365 35 I CA -0.784 60.412 61.300 -0.173 0.000 1.029 35 I CB 1.931 39.861 38.000 -0.117 0.000 1.313 35 I HN 0.064 nan 8.210 nan 0.000 0.431 39 A N -1.325 121.503 122.820 0.014 0.000 4.908 39 A HA 0.071 4.401 4.320 0.017 0.000 0.308 39 A C 1.202 178.787 177.584 0.002 0.000 2.006 39 A CA 2.671 54.712 52.037 0.007 0.000 0.714 39 A CB -2.100 16.904 19.000 0.007 0.000 1.284 39 A HN 2.569 nan 8.150 nan 0.000 0.360 40 T N 0.000 114.555 114.554 0.001 0.000 0.000 40 T HA 0.000 4.360 4.350 0.017 0.000 0.000 40 T CA 0.000 62.095 62.100 -0.008 0.000 0.000 40 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 40 T HN 0.000 nan 8.240 nan 0.000 0.000