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 1gwr_1_C DATA FIRST_RESID 742 DATA SEQUENCE NALLRYLLD 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 0.000 175.554 175.510 0.073 0.000 1.280 742 N CA 0.000 53.075 53.050 0.042 0.000 0.885 742 N CB 0.000 38.506 38.487 0.032 0.000 1.341 743 A N 0.918 123.792 122.820 0.090 0.000 1.829 743 A HA -0.159 4.159 4.320 -0.002 0.000 0.216 743 A C 2.006 179.722 177.584 0.219 0.000 1.207 743 A CA 1.394 53.531 52.037 0.165 0.000 0.622 743 A CB -0.695 18.364 19.000 0.099 0.000 0.846 743 A HN 0.520 nan 8.150 nan 0.000 0.447 744 L N -0.422 120.869 121.223 0.113 0.000 2.054 744 L HA -0.251 4.088 4.340 -0.002 0.000 0.220 744 L C 2.478 179.426 176.870 0.130 0.000 1.081 744 L CA 2.191 57.088 54.840 0.095 0.000 0.780 744 L CB -0.621 41.461 42.059 0.038 0.000 0.893 744 L HN 0.480 nan 8.230 nan 0.000 0.438 745 L N -1.386 119.892 121.223 0.093 0.000 2.017 745 L HA -0.286 4.053 4.340 -0.002 0.000 0.208 745 L C 3.060 179.970 176.870 0.067 0.000 1.073 745 L CA 1.984 56.864 54.840 0.067 0.000 0.745 745 L CB -0.638 41.445 42.059 0.040 0.000 0.894 745 L HN 0.355 nan 8.230 nan 0.000 0.432 746 R N -0.636 119.904 120.500 0.067 0.000 2.105 746 R HA -0.239 4.100 4.340 -0.002 0.000 0.239 746 R C 1.849 178.091 176.300 -0.096 0.000 1.135 746 R CA 2.183 58.266 56.100 -0.027 0.000 0.967 746 R CB -2.051 28.206 30.300 -0.072 0.000 0.861 746 R HN 0.454 nan 8.270 nan 0.000 0.442 747 Y N 0.498 120.798 120.300 -0.000 0.000 2.509 747 Y HA 0.135 4.685 4.550 -0.000 0.000 0.293 747 Y C 2.164 178.064 175.900 -0.000 0.000 1.133 747 Y CA 1.139 59.239 58.100 -0.000 0.000 1.283 747 Y CB 0.002 38.462 38.460 -0.000 0.000 1.001 747 Y HN 0.099 nan 8.280 nan 0.000 0.555 748 L N -1.205 120.093 121.223 0.125 0.000 2.209 748 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 748 L C 1.890 178.781 176.870 0.036 0.000 1.094 748 L CA 0.766 55.650 54.840 0.073 0.000 0.790 748 L CB -0.385 41.707 42.059 0.054 0.000 0.932 748 L HN 0.213 nan 8.230 nan 0.000 0.447 749 L N -0.939 120.294 121.223 0.016 0.000 2.240 749 L HA -0.035 4.304 4.340 -0.002 0.000 0.211 749 L C 0.753 177.610 176.870 -0.021 0.000 1.106 749 L CA 0.265 55.102 54.840 -0.005 0.000 0.793 749 L CB -0.352 41.696 42.059 -0.017 0.000 0.927 749 L HN 0.216 nan 8.230 nan 0.000 0.446 750 D N 0.000 120.375 120.400 -0.042 0.000 6.856 750 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 750 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 750 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683