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 2pxy_1_P DATA FIRST_RESID -2 DATA SEQUENCE RGGASQYRPS Q 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.301 176.300 0.002 0.000 0.893 -2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 -2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 -1 G N 0.616 109.417 108.800 0.002 0.000 2.476 -1 G HA2 0.550 4.510 3.960 0.001 0.000 0.269 -1 G HA3 0.550 4.510 3.960 0.001 0.000 0.269 -1 G C -0.030 174.872 174.900 0.004 0.000 1.195 -1 G CA -0.193 44.909 45.100 0.002 0.000 0.843 -1 G HN 0.564 nan 8.290 nan 0.000 0.545 0 G N -1.097 107.705 108.800 0.004 0.000 2.462 0 G HA2 0.755 4.715 3.960 0.001 0.000 0.319 0 G HA3 0.755 4.715 3.960 0.001 0.000 0.319 0 G C -0.590 174.313 174.900 0.006 0.000 1.171 0 G CA 0.075 45.179 45.100 0.006 0.000 0.920 0 G HN 1.208 nan 8.290 nan 0.000 0.499 1 A N 0.108 122.933 122.820 0.009 0.000 2.449 1 A HA 0.732 5.053 4.320 0.001 0.000 0.302 1 A C 0.098 177.691 177.584 0.014 0.000 1.048 1 A CA -0.518 51.525 52.037 0.010 0.000 0.708 1 A CB 1.484 20.491 19.000 0.013 0.000 1.274 1 A HN 0.780 nan 8.150 nan 0.000 0.410 2 S N 2.001 117.707 115.700 0.010 0.000 2.533 2 S HA 0.146 4.617 4.470 0.001 0.000 0.282 2 S C 0.045 174.667 174.600 0.036 0.000 1.304 2 S CA -0.109 58.101 58.200 0.016 0.000 1.063 2 S CB 0.334 63.536 63.200 0.003 0.000 0.881 2 S HN 0.616 nan 8.310 nan 0.000 0.493 3 Q N 2.476 122.306 119.800 0.050 0.000 2.294 3 Q HA 0.156 4.496 4.340 0.001 0.000 0.257 3 Q C -0.851 175.236 176.000 0.145 0.000 0.955 3 Q CA -0.263 55.588 55.803 0.081 0.000 0.936 3 Q CB 0.650 29.423 28.738 0.057 0.000 1.188 3 Q HN 0.655 nan 8.270 nan 0.000 0.420 4 Y N 5.380 125.680 120.300 -0.000 0.000 2.587 4 Y HA 0.038 4.588 4.550 -0.000 0.000 0.344 4 Y C -0.190 175.710 175.900 -0.000 0.000 1.061 4 Y CA -0.253 57.847 58.100 -0.000 0.000 1.370 4 Y CB 0.262 38.722 38.460 -0.000 0.000 1.163 4 Y HN 0.349 nan 8.280 nan 0.000 0.527 5 R N 6.885 127.485 120.500 0.166 0.000 2.308 5 R HA 0.334 4.675 4.340 0.001 0.000 0.305 5 R C -2.284 173.939 176.300 -0.128 0.000 1.053 5 R CA -1.814 54.290 56.100 0.007 0.000 0.957 5 R CB -0.203 30.119 30.300 0.036 0.000 1.022 5 R HN 0.541 nan 8.270 nan 0.000 0.461 6 P HA 0.111 nan 4.420 nan 0.000 0.275 6 P C -0.167 177.073 177.300 -0.100 0.000 1.227 6 P CA -0.283 62.716 63.100 -0.167 0.000 0.781 6 P CB 0.842 32.469 31.700 -0.122 0.000 0.906 7 S N 1.308 116.949 115.700 -0.098 0.000 2.690 7 S HA 0.486 4.956 4.470 0.001 0.000 0.285 7 S C -0.084 174.490 174.600 -0.043 0.000 1.135 7 S CA -0.479 57.689 58.200 -0.053 0.000 1.020 7 S CB 0.607 63.783 63.200 -0.041 0.000 1.159 7 S HN 0.738 nan 8.310 nan 0.000 0.534 8 Q N 0.000 119.783 119.800 -0.028 0.000 0.000 8 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 8 Q CA 0.000 55.790 55.803 -0.022 0.000 0.000 8 Q CB 0.000 28.723 28.738 -0.025 0.000 0.000 8 Q HN 0.000 nan 8.270 nan 0.000 0.000