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 3mnp_1_B DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD 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 741 E HA 0.000 nan 4.350 nan 0.000 0.291 741 E C 0.000 176.607 176.600 0.011 0.000 1.382 741 E CA 0.000 56.405 56.400 0.008 0.000 0.976 741 E CB 0.000 29.704 29.700 0.007 0.000 0.812 742 N N -0.356 118.354 118.700 0.016 0.000 2.377 742 N HA 0.472 5.211 4.740 -0.001 0.000 0.259 742 N C 1.430 176.959 175.510 0.033 0.000 1.332 742 N CA 0.785 53.848 53.050 0.021 0.000 0.877 742 N CB 1.149 39.649 38.487 0.020 0.000 1.299 742 N HN 0.512 nan 8.380 nan 0.000 0.501 743 A N 1.032 123.870 122.820 0.030 0.000 1.869 743 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 743 A C 2.120 179.746 177.584 0.070 0.000 1.203 743 A CA 1.230 53.292 52.037 0.042 0.000 0.638 743 A CB -0.631 18.379 19.000 0.016 0.000 0.831 743 A HN 0.295 nan 8.150 nan 0.000 0.450 744 L N -1.458 119.793 121.223 0.046 0.000 2.017 744 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 744 L C 2.619 179.556 176.870 0.111 0.000 1.073 744 L CA 1.401 56.281 54.840 0.066 0.000 0.745 744 L CB -0.655 41.420 42.059 0.028 0.000 0.894 744 L HN 0.472 nan 8.230 nan 0.000 0.432 745 L N 0.095 121.361 121.223 0.071 0.000 2.093 745 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 745 L C 2.712 179.620 176.870 0.063 0.000 1.085 745 L CA 1.611 56.487 54.840 0.060 0.000 0.755 745 L CB -0.634 41.447 42.059 0.036 0.000 0.904 745 L HN 0.105 nan 8.230 nan 0.000 0.435 746 R N -1.982 118.559 120.500 0.069 0.000 2.092 746 R HA -0.240 4.099 4.340 -0.001 0.000 0.231 746 R C 2.382 178.727 176.300 0.075 0.000 1.119 746 R CA 1.711 57.845 56.100 0.057 0.000 0.970 746 R CB -0.545 29.788 30.300 0.054 0.000 0.864 746 R HN 0.512 nan 8.270 nan 0.000 0.440 747 Y N 0.580 120.880 120.300 -0.000 0.000 2.145 747 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 747 Y C 1.833 177.733 175.900 -0.000 0.000 1.145 747 Y CA 1.449 59.550 58.100 -0.000 0.000 1.148 747 Y CB -0.278 38.182 38.460 -0.000 0.000 0.981 747 Y HN 0.072 nan 8.280 nan 0.000 0.507 748 L N 0.218 121.477 121.223 0.060 0.000 2.046 748 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 748 L C 2.158 178.974 176.870 -0.089 0.000 1.077 748 L CA 1.649 56.474 54.840 -0.026 0.000 0.747 748 L CB -0.941 41.153 42.059 0.058 0.000 0.896 748 L HN 0.356 nan 8.230 nan 0.000 0.432 749 L N -1.137 120.054 121.223 -0.052 0.000 2.465 749 L HA -0.071 4.269 4.340 -0.001 0.000 0.224 749 L C 0.313 177.136 176.870 -0.078 0.000 1.145 749 L CA 0.109 54.920 54.840 -0.049 0.000 0.834 749 L CB -0.378 41.669 42.059 -0.021 0.000 0.944 749 L HN 0.255 nan 8.230 nan 0.000 0.451 750 D N 0.000 120.322 120.400 -0.130 0.000 6.856 750 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 750 D CA 0.000 53.918 54.000 -0.137 0.000 0.868 750 D CB 0.000 40.734 40.800 -0.110 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683