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 3gn8_1_E DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD KD 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 0.000 176.609 176.600 0.015 0.000 1.382 741 E CA 0.000 56.406 56.400 0.010 0.000 0.976 741 E CB 0.000 29.705 29.700 0.008 0.000 0.812 742 N N -1.678 117.032 118.700 0.016 0.000 2.754 742 N HA -0.190 4.550 4.740 0.000 0.000 0.248 742 N C 1.180 176.710 175.510 0.032 0.000 1.093 742 N CA 1.337 54.399 53.050 0.021 0.000 0.699 742 N CB -1.651 36.847 38.487 0.019 0.000 1.016 742 N HN 1.574 nan 8.380 nan 0.000 0.552 743 A N 0.042 122.881 122.820 0.031 0.000 1.930 743 A HA 0.008 4.328 4.320 0.000 0.000 0.217 743 A C 2.347 179.975 177.584 0.074 0.000 1.175 743 A CA 1.227 53.289 52.037 0.043 0.000 0.627 743 A CB -0.149 18.864 19.000 0.022 0.000 0.815 743 A HN 0.307 nan 8.150 nan 0.000 0.443 744 L N -0.808 120.453 121.223 0.064 0.000 2.093 744 L HA -0.074 4.266 4.340 0.000 0.000 0.208 744 L C 2.495 179.442 176.870 0.129 0.000 1.085 744 L CA 0.923 55.822 54.840 0.098 0.000 0.755 744 L CB -0.157 41.938 42.059 0.059 0.000 0.904 744 L HN 0.437 nan 8.230 nan 0.000 0.435 745 L N -0.731 120.538 121.223 0.077 0.000 2.044 745 L HA -0.219 4.121 4.340 0.000 0.000 0.205 745 L C 2.800 179.699 176.870 0.049 0.000 1.075 745 L CA 1.214 56.087 54.840 0.055 0.000 0.747 745 L CB -0.241 41.837 42.059 0.032 0.000 0.903 745 L HN 0.268 nan 8.230 nan 0.000 0.435 746 R N -0.893 119.642 120.500 0.058 0.000 2.080 746 R HA -0.299 4.041 4.340 0.000 0.000 0.236 746 R C 2.430 178.762 176.300 0.054 0.000 1.137 746 R CA 2.398 58.527 56.100 0.048 0.000 0.943 746 R CB -0.749 29.583 30.300 0.054 0.000 0.846 746 R HN 0.359 nan 8.270 nan 0.000 0.431 747 Y N 1.178 121.478 120.300 -0.000 0.000 2.151 747 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 747 Y C 1.826 177.726 175.900 -0.000 0.000 1.166 747 Y CA 1.959 60.059 58.100 -0.000 0.000 1.163 747 Y CB -0.334 38.126 38.460 -0.000 0.000 0.974 747 Y HN 0.100 nan 8.280 nan 0.000 0.511 748 L N -0.509 120.638 121.223 -0.127 0.000 2.141 748 L HA -0.203 4.137 4.340 0.000 0.000 0.209 748 L C 2.412 179.173 176.870 -0.182 0.000 1.094 748 L CA 0.874 55.592 54.840 -0.203 0.000 0.763 748 L CB -0.478 41.570 42.059 -0.019 0.000 0.908 748 L HN 0.330 nan 8.230 nan 0.000 0.437 749 L N 0.125 121.280 121.223 -0.113 0.000 2.093 749 L HA -0.184 4.156 4.340 0.000 0.000 0.208 749 L C 1.554 178.361 176.870 -0.105 0.000 1.085 749 L CA 1.331 56.121 54.840 -0.084 0.000 0.755 749 L CB -0.420 41.614 42.059 -0.042 0.000 0.904 749 L HN 0.441 nan 8.230 nan 0.000 0.435 750 D N -1.111 119.207 120.400 -0.135 0.000 2.363 750 D HA 0.016 4.656 4.640 0.000 0.000 0.214 750 D C 0.709 176.907 176.300 -0.171 0.000 1.093 750 D CA -0.364 53.564 54.000 -0.121 0.000 0.837 750 D CB -0.098 40.662 40.800 -0.066 0.000 0.948 750 D HN 0.279 nan 8.370 nan 0.000 0.507 751 K N 0.356 120.573 120.400 -0.305 0.000 2.202 751 K HA 0.243 4.563 4.320 0.000 0.000 0.238 751 K C -0.294 176.212 176.600 -0.157 0.000 1.070 751 K CA -0.351 55.749 56.287 -0.310 0.000 0.859 751 K CB 0.201 32.367 32.500 -0.556 0.000 1.140 751 K HN -0.141 nan 8.250 nan 0.000 0.515 752 D N 0.000 120.336 120.400 -0.107 0.000 6.856 752 D HA 0.000 4.640 4.640 0.000 0.000 0.175 752 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 752 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 752 D HN 0.000 nan 8.370 nan 0.000 0.683