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 3gn8_1_C DATA FIRST_RESID 742 DATA SEQUENCE NALLRYLLDK D 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 742 N HA 0.000 nan 4.740 nan 0.000 0.220 742 N C 0.000 175.529 175.510 0.032 0.000 1.280 742 N CA 0.000 53.063 53.050 0.022 0.000 0.885 742 N CB 0.000 38.499 38.487 0.020 0.000 1.341 743 A N 0.562 123.401 122.820 0.031 0.000 1.892 743 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 743 A C 2.084 179.713 177.584 0.074 0.000 1.188 743 A CA 1.135 53.197 52.037 0.041 0.000 0.631 743 A CB -0.205 18.807 19.000 0.020 0.000 0.822 743 A HN 0.466 nan 8.150 nan 0.000 0.447 744 L N -1.108 120.155 121.223 0.067 0.000 2.072 744 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 744 L C 2.583 179.528 176.870 0.125 0.000 1.079 744 L CA 0.924 55.828 54.840 0.106 0.000 0.752 744 L CB -0.183 41.917 42.059 0.069 0.000 0.906 744 L HN 0.472 nan 8.230 nan 0.000 0.436 745 L N -0.563 120.703 121.223 0.072 0.000 2.056 745 L HA -0.260 4.080 4.340 -0.000 0.000 0.207 745 L C 2.794 179.689 176.870 0.043 0.000 1.078 745 L CA 1.241 56.110 54.840 0.048 0.000 0.749 745 L CB -0.233 41.843 42.059 0.029 0.000 0.901 745 L HN 0.243 nan 8.230 nan 0.000 0.433 746 R N -1.279 119.253 120.500 0.054 0.000 2.091 746 R HA -0.278 4.062 4.340 -0.000 0.000 0.238 746 R C 2.320 178.658 176.300 0.064 0.000 1.136 746 R CA 2.258 58.387 56.100 0.049 0.000 0.959 746 R CB -0.549 29.783 30.300 0.053 0.000 0.856 746 R HN 0.372 nan 8.270 nan 0.000 0.437 747 Y N 1.126 121.426 120.300 -0.000 0.000 2.097 747 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 747 Y C 1.808 177.708 175.900 -0.000 0.000 1.152 747 Y CA 1.728 59.828 58.100 -0.000 0.000 1.136 747 Y CB -0.411 38.049 38.460 -0.000 0.000 0.975 747 Y HN 0.016 nan 8.280 nan 0.000 0.498 748 L N -0.395 120.715 121.223 -0.189 0.000 2.131 748 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 748 L C 2.368 179.112 176.870 -0.211 0.000 1.092 748 L CA 1.064 55.743 54.840 -0.268 0.000 0.759 748 L CB -0.525 41.494 42.059 -0.067 0.000 0.903 748 L HN 0.309 nan 8.230 nan 0.000 0.435 749 L N -0.682 120.465 121.223 -0.126 0.000 2.291 749 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 749 L C 1.582 178.388 176.870 -0.106 0.000 1.120 749 L CA 0.769 55.554 54.840 -0.091 0.000 0.799 749 L CB -0.305 41.726 42.059 -0.045 0.000 0.925 749 L HN 0.220 nan 8.230 nan 0.000 0.446 750 D N -0.691 119.627 120.400 -0.138 0.000 2.327 750 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 750 D C 0.947 177.148 176.300 -0.165 0.000 0.989 750 D CA 0.241 54.172 54.000 -0.113 0.000 0.873 750 D CB 0.106 40.872 40.800 -0.056 0.000 0.955 750 D HN 0.161 nan 8.370 nan 0.000 0.515 751 K N 1.492 121.699 120.400 -0.323 0.000 2.469 751 K HA 0.105 4.425 4.320 -0.000 0.000 0.274 751 K C -0.376 176.122 176.600 -0.171 0.000 0.983 751 K CA 0.373 56.455 56.287 -0.340 0.000 0.974 751 K CB 0.637 32.741 32.500 -0.661 0.000 0.913 751 K HN -0.146 nan 8.250 nan 0.000 0.493 752 D N 0.000 120.338 120.400 -0.103 0.000 0.000 752 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 752 D CA 0.000 53.964 54.000 -0.059 0.000 0.000 752 D CB 0.000 40.761 40.800 -0.066 0.000 0.000 752 D HN 0.000 nan 8.370 nan 0.000 0.000