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 1zdt_1_Q DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD K 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 0.000 176.606 176.600 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 29.705 29.700 0.008 0.000 0.812 742 N N -0.011 118.697 118.700 0.015 0.000 2.651 742 N HA 0.434 5.174 4.740 0.000 0.000 0.277 742 N C -0.233 175.295 175.510 0.029 0.000 1.787 742 N CA 0.625 53.686 53.050 0.019 0.000 0.818 742 N CB 1.264 39.762 38.487 0.017 0.000 1.316 742 N HN 0.355 nan 8.380 nan 0.000 0.503 743 A N 0.226 123.064 122.820 0.029 0.000 2.119 743 A HA -0.037 4.283 4.320 0.000 0.000 0.217 743 A C 1.799 179.423 177.584 0.067 0.000 1.153 743 A CA 0.597 52.660 52.037 0.042 0.000 0.692 743 A CB -0.062 18.953 19.000 0.026 0.000 0.799 743 A HN 0.375 nan 8.150 nan 0.000 0.458 744 L N -0.414 120.840 121.223 0.052 0.000 2.044 744 L HA 0.006 4.346 4.340 0.000 0.000 0.205 744 L C 2.148 179.082 176.870 0.107 0.000 1.075 744 L CA 1.488 56.372 54.840 0.073 0.000 0.747 744 L CB -0.834 41.249 42.059 0.040 0.000 0.903 744 L HN 0.437 nan 8.230 nan 0.000 0.435 745 L N -0.675 120.589 121.223 0.068 0.000 2.083 745 L HA -0.235 4.105 4.340 0.000 0.000 0.209 745 L C 2.757 179.660 176.870 0.055 0.000 1.083 745 L CA 1.312 56.185 54.840 0.054 0.000 0.752 745 L CB -0.261 41.817 42.059 0.033 0.000 0.899 745 L HN 0.346 nan 8.230 nan 0.000 0.433 746 R N -1.187 119.351 120.500 0.065 0.000 2.073 746 R HA -0.272 4.068 4.340 0.000 0.000 0.234 746 R C 2.368 178.713 176.300 0.074 0.000 1.134 746 R CA 2.092 58.226 56.100 0.058 0.000 0.952 746 R CB -0.558 29.779 30.300 0.060 0.000 0.850 746 R HN 0.362 nan 8.270 nan 0.000 0.433 747 Y N 0.827 121.127 120.300 -0.000 0.000 2.165 747 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 747 Y C 1.735 177.635 175.900 -0.000 0.000 1.155 747 Y CA 1.464 59.564 58.100 -0.000 0.000 1.164 747 Y CB -0.316 38.144 38.460 -0.000 0.000 0.978 747 Y HN 0.047 nan 8.280 nan 0.000 0.513 748 L N -0.044 121.156 121.223 -0.039 0.000 2.079 748 L HA -0.234 4.106 4.340 0.000 0.000 0.210 748 L C 2.298 179.086 176.870 -0.137 0.000 1.081 748 L CA 1.675 56.453 54.840 -0.104 0.000 0.752 748 L CB -1.044 41.022 42.059 0.012 0.000 0.896 748 L HN 0.326 nan 8.230 nan 0.000 0.433 749 L N -1.344 119.826 121.223 -0.089 0.000 2.341 749 L HA -0.074 4.266 4.340 0.000 0.000 0.214 749 L C 1.225 178.038 176.870 -0.095 0.000 1.115 749 L CA 0.352 55.148 54.840 -0.073 0.000 0.820 749 L CB -0.306 41.732 42.059 -0.035 0.000 0.944 749 L HN 0.131 nan 8.230 nan 0.000 0.452 750 D N -0.101 120.219 120.400 -0.134 0.000 2.336 750 D HA -0.034 4.606 4.640 0.000 0.000 0.229 750 D C 0.975 177.184 176.300 -0.152 0.000 1.061 750 D CA 0.130 54.059 54.000 -0.118 0.000 0.875 750 D CB 0.006 40.754 40.800 -0.087 0.000 0.904 750 D HN -0.019 nan 8.370 nan 0.000 0.525 751 K N 0.000 120.286 120.400 -0.190 0.000 0.000 751 K HA 0.000 4.320 4.320 0.000 0.000 0.000 751 K CA 0.000 56.181 56.287 -0.176 0.000 0.000 751 K CB 0.000 32.435 32.500 -0.109 0.000 0.000 751 K HN 0.000 nan 8.250 nan 0.000 0.000