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_D 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 0.000 175.503 175.510 -0.012 0.000 1.280 742 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 742 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 743 A N 0.612 123.433 122.820 0.002 0.000 1.881 743 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 743 A C 2.163 179.822 177.584 0.124 0.000 1.215 743 A CA 1.707 53.760 52.037 0.027 0.000 0.648 743 A CB -0.428 18.642 19.000 0.117 0.000 0.832 743 A HN 0.392 nan 8.150 nan 0.000 0.455 744 L N -0.546 120.762 121.223 0.142 0.000 2.012 744 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 744 L C 2.414 179.352 176.870 0.114 0.000 1.073 744 L CA 1.968 56.902 54.840 0.157 0.000 0.748 744 L CB -0.517 41.596 42.059 0.089 0.000 0.891 744 L HN 0.457 nan 8.230 nan 0.000 0.431 745 L N -0.787 120.468 121.223 0.054 0.000 1.989 745 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 745 L C 2.833 179.710 176.870 0.013 0.000 1.071 745 L CA 1.751 56.608 54.840 0.029 0.000 0.749 745 L CB -0.382 41.681 42.059 0.008 0.000 0.890 745 L HN 0.284 nan 8.230 nan 0.000 0.431 746 R N -1.395 119.083 120.500 -0.036 0.000 2.091 746 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 746 R C 2.199 178.435 176.300 -0.108 0.000 1.136 746 R CA 1.754 57.786 56.100 -0.112 0.000 0.959 746 R CB -0.552 29.626 30.300 -0.203 0.000 0.856 746 R HN 0.305 nan 8.270 nan 0.000 0.437 747 Y N 0.700 121.000 120.300 -0.000 0.000 2.263 747 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 747 Y C 2.137 178.037 175.900 -0.000 0.000 1.130 747 Y CA 0.867 58.967 58.100 -0.000 0.000 1.179 747 Y CB -0.288 38.172 38.460 -0.000 0.000 0.998 747 Y HN -0.038 nan 8.280 nan 0.000 0.532 748 L N -0.883 120.425 121.223 0.143 0.000 2.191 748 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 748 L C 1.937 178.839 176.870 0.053 0.000 1.103 748 L CA 1.067 55.956 54.840 0.083 0.000 0.769 748 L CB -0.438 41.656 42.059 0.058 0.000 0.908 748 L HN 0.270 nan 8.230 nan 0.000 0.438 749 L N -1.454 119.791 121.223 0.037 0.000 2.209 749 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 749 L C 0.953 177.835 176.870 0.020 0.000 1.094 749 L CA 0.075 54.926 54.840 0.017 0.000 0.790 749 L CB -0.253 41.806 42.059 -0.000 0.000 0.932 749 L HN 0.150 nan 8.230 nan 0.000 0.447 750 D N 0.000 120.416 120.400 0.027 0.000 6.856 750 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 750 D CA 0.000 54.020 54.000 0.033 0.000 0.868 750 D CB 0.000 40.834 40.800 0.057 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683