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 2g47_1_C DATA FIRST_RESID 1 DATA SEQUENCE DAEXXXXXXX XXXXXKLVFF AED 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 A N 0.209 123.032 122.820 0.004 0.000 2.366 2 A HA 0.419 4.739 4.320 0.000 0.000 0.272 2 A C 0.730 178.317 177.584 0.006 0.000 1.135 2 A CA -0.337 51.703 52.037 0.005 0.000 0.804 2 A CB 0.186 19.189 19.000 0.004 0.000 1.064 2 A HN 0.445 nan 8.150 nan 0.000 0.499 17 L N 2.263 123.529 121.223 0.071 0.000 2.346 17 L HA 0.513 4.853 4.340 0.000 0.000 0.276 17 L C -0.880 176.019 176.870 0.049 0.000 1.006 17 L CA -0.744 54.094 54.840 -0.002 0.000 0.817 17 L CB 2.104 44.162 42.059 -0.002 0.000 1.272 17 L HN 0.422 nan 8.230 nan 0.000 0.421 18 V N 0.253 120.133 119.914 -0.056 0.000 2.370 18 V HA 0.609 4.730 4.120 0.000 0.000 0.283 18 V C -0.277 175.791 176.094 -0.042 0.000 1.023 18 V CA -0.667 61.663 62.300 0.050 0.000 0.857 18 V CB 0.796 32.642 31.823 0.038 0.000 0.985 18 V HN 0.412 nan 8.190 nan 0.000 0.443 19 F N 3.030 123.006 119.950 0.043 0.000 2.408 19 F HA 0.556 5.083 4.527 0.000 0.000 0.325 19 F C 0.946 176.810 175.800 0.106 0.000 1.082 19 F CA -0.937 57.108 58.000 0.075 0.000 1.032 19 F CB 1.166 40.199 39.000 0.055 0.000 1.259 19 F HN 0.539 nan 8.300 nan 0.000 0.503 20 F N 1.283 121.369 119.950 0.227 0.000 2.163 20 F HA 0.356 4.883 4.527 0.000 0.000 0.297 20 F C 0.664 176.535 175.800 0.118 0.000 1.094 20 F CA 0.842 58.916 58.000 0.125 0.000 1.290 20 F CB -0.231 38.822 39.000 0.089 0.000 1.017 20 F HN 0.280 nan 8.300 nan 0.000 0.483 21 A N -0.244 122.612 122.820 0.060 0.000 2.515 21 A HA 0.631 4.951 4.320 0.000 0.000 0.298 21 A C -0.845 176.710 177.584 -0.048 0.000 1.059 21 A CA -0.140 51.831 52.037 -0.109 0.000 0.698 21 A CB 0.338 19.282 19.000 -0.094 0.000 1.289 21 A HN 0.278 nan 8.150 nan 0.000 0.404 22 E N 1.552 121.692 120.200 -0.100 0.000 2.180 22 E HA 0.445 4.795 4.350 0.000 0.000 0.283 22 E C -0.431 176.098 176.600 -0.118 0.000 1.061 22 E CA -0.492 55.828 56.400 -0.134 0.000 0.861 22 E CB 0.272 29.909 29.700 -0.105 0.000 1.056 22 E HN 0.630 nan 8.360 nan 0.000 0.407 23 D N 0.000 120.306 120.400 -0.156 0.000 6.856 23 D HA 0.000 4.640 4.640 0.000 0.000 0.175 23 D CA 0.000 53.936 54.000 -0.107 0.000 0.868 23 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 23 D HN 0.000 nan 8.370 nan 0.000 0.683