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 3l0e_1_B DATA FIRST_RESID 740 DATA SEQUENCE KENALLRYLL DK 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 740 K HA 0.000 nan 4.320 nan 0.000 0.191 740 K C 0.000 176.604 176.600 0.007 0.000 0.988 740 K CA 0.000 56.290 56.287 0.005 0.000 0.838 740 K CB 0.000 32.503 32.500 0.005 0.000 1.064 741 E N 1.281 121.486 120.200 0.008 0.000 2.158 741 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 741 E C -0.260 176.349 176.600 0.015 0.000 0.982 741 E CA 1.246 57.652 56.400 0.011 0.000 0.823 741 E CB 0.070 29.777 29.700 0.011 0.000 0.766 741 E HN 0.589 nan 8.360 nan 0.000 0.468 742 N N -0.200 118.508 118.700 0.013 0.000 2.714 742 N HA -0.270 4.470 4.740 -0.000 0.000 0.252 742 N C 0.533 176.059 175.510 0.027 0.000 1.014 742 N CA 0.686 53.746 53.050 0.017 0.000 0.735 742 N CB -1.289 37.208 38.487 0.018 0.000 0.924 742 N HN 0.344 nan 8.380 nan 0.000 0.540 743 A N 0.020 122.855 122.820 0.024 0.000 1.902 743 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 743 A C 2.302 179.922 177.584 0.060 0.000 1.181 743 A CA 1.245 53.304 52.037 0.037 0.000 0.623 743 A CB -0.175 18.837 19.000 0.020 0.000 0.818 743 A HN 0.419 nan 8.150 nan 0.000 0.443 744 L N -1.315 119.926 121.223 0.031 0.000 2.109 744 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 744 L C 2.469 179.395 176.870 0.093 0.000 1.086 744 L CA 0.657 55.516 54.840 0.031 0.000 0.760 744 L CB -0.427 41.618 42.059 -0.023 0.000 0.910 744 L HN 0.413 nan 8.230 nan 0.000 0.437 745 L N 0.126 121.388 121.223 0.065 0.000 2.093 745 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 745 L C 2.688 179.604 176.870 0.077 0.000 1.085 745 L CA 1.652 56.530 54.840 0.064 0.000 0.755 745 L CB -0.502 41.580 42.059 0.038 0.000 0.904 745 L HN 0.092 nan 8.230 nan 0.000 0.435 746 R N -1.976 118.572 120.500 0.079 0.000 2.096 746 R HA -0.220 4.119 4.340 -0.000 0.000 0.235 746 R C 2.248 178.601 176.300 0.089 0.000 1.127 746 R CA 1.750 57.891 56.100 0.068 0.000 0.968 746 R CB -0.792 29.544 30.300 0.060 0.000 0.861 746 R HN 0.427 nan 8.270 nan 0.000 0.440 747 Y N 1.779 122.079 120.300 -0.000 0.000 2.128 747 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 747 Y C 1.984 177.884 175.900 -0.000 0.000 1.154 747 Y CA 1.607 59.707 58.100 -0.000 0.000 1.149 747 Y CB -0.219 38.241 38.460 -0.000 0.000 0.976 747 Y HN -0.051 nan 8.280 nan 0.000 0.505 748 L N -0.544 120.778 121.223 0.165 0.000 2.046 748 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 748 L C 2.437 179.298 176.870 -0.016 0.000 1.077 748 L CA 1.286 56.165 54.840 0.064 0.000 0.747 748 L CB -0.657 41.460 42.059 0.096 0.000 0.896 748 L HN 0.302 nan 8.230 nan 0.000 0.432 749 L N -0.596 120.625 121.223 -0.003 0.000 2.131 749 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 749 L C 2.156 178.996 176.870 -0.049 0.000 1.092 749 L CA 1.006 55.835 54.840 -0.018 0.000 0.759 749 L CB -0.453 41.605 42.059 -0.002 0.000 0.903 749 L HN 0.286 nan 8.230 nan 0.000 0.435 750 D N 0.207 120.555 120.400 -0.086 0.000 2.183 750 D HA 0.009 4.648 4.640 -0.000 0.000 0.203 750 D C 1.055 177.276 176.300 -0.132 0.000 0.969 750 D CA 1.282 55.217 54.000 -0.109 0.000 0.842 750 D CB 0.287 41.007 40.800 -0.134 0.000 0.957 750 D HN 0.326 nan 8.370 nan 0.000 0.484 751 K N 0.000 120.295 120.400 -0.175 0.000 2.780 751 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 751 K CA 0.000 56.203 56.287 -0.139 0.000 0.838 751 K CB 0.000 nan 32.500 nan 0.000 1.064 751 K HN 0.000 nan 8.250 nan 0.000 0.543