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 3k23_1_D DATA FIRST_RESID 743 DATA SEQUENCE ALLRYLLDK 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 743 A HA 0.000 nan 4.320 nan 0.000 0.244 743 A C 0.000 177.624 177.584 0.067 0.000 1.274 743 A CA 0.000 52.063 52.037 0.044 0.000 0.836 743 A CB 0.000 19.014 19.000 0.024 0.000 0.831 744 L N 0.297 121.548 121.223 0.047 0.000 1.994 744 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 744 L C 2.261 179.182 176.870 0.086 0.000 1.071 744 L CA 2.436 57.310 54.840 0.057 0.000 0.745 744 L CB -0.375 41.702 42.059 0.030 0.000 0.892 744 L HN 0.570 nan 8.230 nan 0.000 0.431 745 L N -0.118 121.140 121.223 0.058 0.000 2.042 745 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 745 L C 2.911 179.816 176.870 0.057 0.000 1.076 745 L CA 2.568 57.438 54.840 0.050 0.000 0.749 745 L CB -1.111 40.966 42.059 0.031 0.000 0.893 745 L HN 0.289 nan 8.230 nan 0.000 0.432 746 R N -0.947 119.593 120.500 0.066 0.000 2.083 746 R HA -0.272 4.068 4.340 -0.000 0.000 0.237 746 R C 2.249 178.598 176.300 0.082 0.000 1.137 746 R CA 2.175 58.312 56.100 0.062 0.000 0.951 746 R CB -2.315 28.024 30.300 0.064 0.000 0.851 746 R HN 0.688 nan 8.270 nan 0.000 0.434 747 Y N 0.477 120.777 120.300 -0.000 0.000 2.165 747 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 747 Y C 2.215 178.115 175.900 -0.000 0.000 1.155 747 Y CA 1.867 59.967 58.100 -0.000 0.000 1.164 747 Y CB -0.373 38.087 38.460 -0.000 0.000 0.978 747 Y HN 0.225 nan 8.280 nan 0.000 0.513 748 L N -0.190 121.074 121.223 0.069 0.000 2.131 748 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 748 L C 1.971 178.800 176.870 -0.068 0.000 1.092 748 L CA 1.650 56.486 54.840 -0.007 0.000 0.759 748 L CB -0.642 41.447 42.059 0.050 0.000 0.903 748 L HN 0.320 nan 8.230 nan 0.000 0.435 749 L N -1.391 119.803 121.223 -0.049 0.000 2.313 749 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 749 L C 1.744 178.563 176.870 -0.085 0.000 1.119 749 L CA 0.865 55.674 54.840 -0.051 0.000 0.809 749 L CB -0.346 41.699 42.059 -0.024 0.000 0.933 749 L HN 0.238 nan 8.230 nan 0.000 0.449 750 D N -0.208 120.111 120.400 -0.135 0.000 2.328 750 D HA 0.012 4.652 4.640 -0.000 0.000 0.221 750 D C 0.711 176.869 176.300 -0.236 0.000 1.072 750 D CA 0.069 53.975 54.000 -0.156 0.000 0.850 750 D CB 0.521 41.243 40.800 -0.130 0.000 0.922 750 D HN 0.250 nan 8.370 nan 0.000 0.516 751 K N 0.000 120.233 120.400 -0.278 0.000 2.780 751 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 751 K CA 0.000 56.125 56.287 -0.269 0.000 0.838 751 K CB 0.000 32.359 32.500 -0.235 0.000 1.064 751 K HN 0.000 nan 8.250 nan 0.000 0.543