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 1bxx_1_P DATA FIRST_RESID 1 DATA SEQUENCE DYQRLN 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 0.000 176.227 176.300 -0.121 0.000 2.045 1 D CA 0.000 53.927 54.000 -0.122 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 2 Y N 0.817 121.117 120.300 -0.000 0.000 2.359 2 Y HA 0.416 4.966 4.550 -0.000 0.000 0.330 2 Y C 0.619 176.519 175.900 -0.000 0.000 1.143 2 Y CA 0.349 58.449 58.100 -0.000 0.000 1.318 2 Y CB 0.671 39.131 38.460 -0.000 0.000 1.234 2 Y HN -0.057 nan 8.280 nan 0.000 0.522 3 Q N 2.361 122.281 119.800 0.201 0.000 2.394 3 Q HA 0.398 4.738 4.340 0.000 0.000 0.273 3 Q C -0.585 175.465 176.000 0.084 0.000 1.089 3 Q CA -1.191 54.675 55.803 0.104 0.000 0.812 3 Q CB 1.923 30.700 28.738 0.064 0.000 1.353 3 Q HN 0.525 nan 8.270 nan 0.000 0.438 4 R N 1.129 121.658 120.500 0.048 0.000 2.522 4 R HA 0.084 4.424 4.340 0.000 0.000 0.284 4 R C -0.052 176.264 176.300 0.026 0.000 1.032 4 R CA -0.405 55.710 56.100 0.026 0.000 1.049 4 R CB -0.386 29.922 30.300 0.014 0.000 0.956 4 R HN 0.431 nan 8.270 nan 0.000 0.422 5 L N 4.831 126.066 121.223 0.019 0.000 2.313 5 L HA 0.142 4.482 4.340 0.000 0.000 0.282 5 L C -0.083 176.793 176.870 0.011 0.000 1.092 5 L CA -0.121 54.731 54.840 0.019 0.000 0.831 5 L CB 0.037 42.107 42.059 0.018 0.000 1.159 5 L HN 0.539 nan 8.230 nan 0.000 0.442 6 N N 0.000 118.707 118.700 0.012 0.000 1.763 6 N HA 0.000 4.740 4.740 0.000 0.000 0.220 6 N CA 0.000 53.055 53.050 0.009 0.000 0.885 6 N CB 0.000 38.492 38.487 0.008 0.000 1.341 6 N HN 0.000 nan 8.380 nan 0.000 0.667