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 2wk3_1_D DATA FIRST_RESID 1 DATA SEQUENCE DAEXXXXXXX XXXXXKLVFF AE 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 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 A N 0.374 123.197 122.820 0.005 0.000 2.462 2 A HA 0.370 4.690 4.320 0.000 0.000 0.243 2 A C 0.797 178.385 177.584 0.006 0.000 1.076 2 A CA -0.179 51.861 52.037 0.005 0.000 0.773 2 A CB 0.091 19.094 19.000 0.005 0.000 1.010 2 A HN 0.481 nan 8.150 nan 0.000 0.493 17 L N 3.661 124.904 121.223 0.032 0.000 2.264 17 L HA 0.348 4.688 4.340 0.000 0.000 0.289 17 L C 0.022 176.882 176.870 -0.016 0.000 1.044 17 L CA -0.773 54.021 54.840 -0.076 0.000 0.807 17 L CB 1.187 43.120 42.059 -0.210 0.000 1.192 17 L HN 0.286 nan 8.230 nan 0.000 0.425 18 V N 1.000 120.879 119.914 -0.057 0.000 2.408 18 V HA 0.444 4.564 4.120 0.000 0.000 0.267 18 V C 0.206 176.289 176.094 -0.018 0.000 1.047 18 V CA -0.530 61.788 62.300 0.030 0.000 0.937 18 V CB -0.454 31.388 31.823 0.032 0.000 0.999 18 V HN 0.375 nan 8.190 nan 0.000 0.472 19 F N 2.877 122.856 119.950 0.048 0.000 2.410 19 F HA 0.498 5.025 4.527 0.000 0.000 0.324 19 F C 0.959 176.832 175.800 0.122 0.000 1.093 19 F CA -0.540 57.508 58.000 0.079 0.000 1.028 19 F CB 1.243 40.279 39.000 0.060 0.000 1.309 19 F HN 0.495 nan 8.300 nan 0.000 0.499 20 F N 0.776 120.854 119.950 0.213 0.000 2.374 20 F HA 0.518 5.045 4.527 0.000 0.000 0.291 20 F C 0.482 176.342 175.800 0.098 0.000 1.084 20 F CA 0.542 58.609 58.000 0.112 0.000 1.413 20 F CB -0.029 39.016 39.000 0.075 0.000 1.099 20 F HN 0.249 nan 8.300 nan 0.000 0.534 21 A N 0.218 123.086 122.820 0.081 0.000 2.469 21 A HA 0.570 4.890 4.320 0.000 0.000 0.299 21 A C -0.913 176.666 177.584 -0.008 0.000 1.098 21 A CA -0.639 51.364 52.037 -0.057 0.000 0.737 21 A CB 1.206 20.220 19.000 0.023 0.000 1.312 21 A HN 0.300 nan 8.150 nan 0.000 0.414 22 E N 0.000 120.161 120.200 -0.065 0.000 2.725 22 E HA 0.000 4.350 4.350 0.000 0.000 0.291 22 E CA 0.000 56.338 56.400 -0.104 0.000 0.976 22 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 22 E HN 0.000 nan 8.360 nan 0.000 0.440