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 1z9o_1_H DATA FIRST_RESID 473 DATA SEQUENCE EDEFYDALS 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 473 E HA 0.000 nan 4.350 nan 0.000 0.291 473 E C 0.000 176.572 176.600 -0.046 0.000 1.382 473 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 473 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 474 D N 3.242 123.599 120.400 -0.072 0.000 2.371 474 D HA 0.143 4.783 4.640 0.000 0.000 0.256 474 D C -0.613 175.527 176.300 -0.267 0.000 1.193 474 D CA 0.587 54.450 54.000 -0.228 0.000 0.881 474 D CB 0.595 41.202 40.800 -0.323 0.000 1.143 474 D HN 0.099 nan 8.370 nan 0.000 0.473 475 E N 1.903 121.926 120.200 -0.295 0.000 2.115 475 E HA 0.232 4.582 4.350 0.000 0.000 0.282 475 E C -0.439 175.845 176.600 -0.526 0.000 0.987 475 E CA -0.532 55.681 56.400 -0.311 0.000 0.797 475 E CB 0.702 30.274 29.700 -0.214 0.000 1.086 475 E HN 0.255 nan 8.360 nan 0.000 0.397 476 F N 2.401 122.151 119.950 -0.334 0.000 2.394 476 F HA 0.294 4.821 4.527 0.000 0.000 0.340 476 F C -0.092 175.403 175.800 -0.508 0.000 1.105 476 F CA -0.291 57.556 58.000 -0.255 0.000 1.124 476 F CB 0.567 39.486 39.000 -0.134 0.000 1.145 476 F HN 0.390 nan 8.300 nan 0.000 0.505 477 Y N 0.858 121.253 120.300 0.158 0.000 2.509 477 Y HA 0.270 4.820 4.550 0.000 0.000 0.341 477 Y C 0.034 175.991 175.900 0.094 0.000 1.038 477 Y CA -1.375 56.780 58.100 0.092 0.000 1.089 477 Y CB 0.915 39.401 38.460 0.043 0.000 1.241 477 Y HN 0.441 nan 8.280 nan 0.000 0.468 478 D N 1.831 122.352 120.400 0.202 0.000 2.531 478 D HA 0.150 4.790 4.640 0.000 0.000 0.239 478 D C 0.016 176.394 176.300 0.129 0.000 1.144 478 D CA 0.372 54.450 54.000 0.129 0.000 0.869 478 D CB 0.767 41.625 40.800 0.097 0.000 1.160 478 D HN 0.666 nan 8.370 nan 0.000 0.484 479 A N 2.919 125.800 122.820 0.102 0.000 2.445 479 A HA 0.241 4.561 4.320 0.000 0.000 0.242 479 A C -0.065 177.553 177.584 0.057 0.000 1.075 479 A CA -0.267 51.819 52.037 0.081 0.000 0.777 479 A CB 0.306 19.347 19.000 0.069 0.000 1.013 479 A HN 0.413 nan 8.150 nan 0.000 0.493 480 L N 1.177 122.427 121.223 0.044 0.000 2.352 480 L HA 0.589 4.929 4.340 0.000 0.000 0.269 480 L C 1.062 177.946 176.870 0.025 0.000 1.034 480 L CA 0.214 55.073 54.840 0.030 0.000 0.806 480 L CB 1.528 43.600 42.059 0.021 0.000 1.244 480 L HN 0.952 nan 8.230 nan 0.000 0.447 481 S N 0.000 115.711 115.700 0.019 0.000 2.498 481 S HA 0.000 4.470 4.470 0.000 0.000 0.327 481 S CA 0.000 58.209 58.200 0.016 0.000 1.107 481 S CB 0.000 63.209 63.200 0.014 0.000 0.593 481 S HN 0.000 nan 8.310 nan 0.000 0.517