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_C 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 0.441 123.264 122.820 0.005 0.000 2.511 2 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 2 A C 0.769 178.356 177.584 0.006 0.000 1.069 2 A CA -0.050 51.990 52.037 0.005 0.000 0.763 2 A CB 0.060 19.063 19.000 0.005 0.000 1.001 2 A HN 0.480 nan 8.150 nan 0.000 0.498 17 L N 2.733 123.955 121.223 -0.002 0.000 2.325 17 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 17 L C -0.049 176.757 176.870 -0.107 0.000 1.004 17 L CA -1.071 53.678 54.840 -0.151 0.000 0.823 17 L CB 1.063 42.890 42.059 -0.386 0.000 1.236 17 L HN 0.466 nan 8.230 nan 0.000 0.415 18 V N 0.481 120.329 119.914 -0.110 0.000 2.405 18 V HA 0.405 4.525 4.120 -0.000 0.000 0.264 18 V C 0.153 176.206 176.094 -0.069 0.000 1.048 18 V CA -0.343 61.946 62.300 -0.019 0.000 0.966 18 V CB -0.460 31.369 31.823 0.011 0.000 1.015 18 V HN 0.394 nan 8.190 nan 0.000 0.477 19 F N 3.173 123.152 119.950 0.049 0.000 2.408 19 F HA 0.499 5.026 4.527 -0.000 0.000 0.325 19 F C 0.928 176.804 175.800 0.125 0.000 1.082 19 F CA -0.513 57.534 58.000 0.078 0.000 1.032 19 F CB 1.277 40.309 39.000 0.052 0.000 1.259 19 F HN 0.479 nan 8.300 nan 0.000 0.503 20 F N 1.352 121.440 119.950 0.230 0.000 2.094 20 F HA 0.346 4.873 4.527 0.000 0.000 0.291 20 F C 0.875 176.738 175.800 0.106 0.000 1.109 20 F CA 0.897 58.973 58.000 0.127 0.000 1.221 20 F CB -0.413 38.640 39.000 0.089 0.000 1.014 20 F HN 0.282 nan 8.300 nan 0.000 0.473 21 A N 0.340 123.152 122.820 -0.014 0.000 2.330 21 A HA 0.630 4.950 4.320 -0.000 0.000 0.329 21 A C 0.143 177.684 177.584 -0.070 0.000 1.135 21 A CA -0.104 51.843 52.037 -0.151 0.000 0.817 21 A CB -0.112 18.837 19.000 -0.085 0.000 1.269 21 A HN 0.502 nan 8.150 nan 0.000 0.469 22 E N 0.000 120.135 120.200 -0.109 0.000 2.725 22 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 22 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 22 E CB 0.000 29.638 29.700 -0.103 0.000 0.812 22 E HN 0.000 nan 8.360 nan 0.000 0.440