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 2z31_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 0.000 176.302 176.300 0.003 0.000 0.893 -2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 -2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 -1 G N 0.696 109.497 108.800 0.003 0.000 2.437 -1 G HA2 0.644 4.605 3.960 0.002 0.000 0.319 -1 G HA3 0.644 4.605 3.960 0.002 0.000 0.319 -1 G C -0.028 174.875 174.900 0.004 0.000 1.158 -1 G CA -0.308 44.794 45.100 0.003 0.000 0.899 -1 G HN 0.545 nan 8.290 nan 0.000 0.502 0 G N -1.148 107.655 108.800 0.005 0.000 2.568 0 G HA2 0.806 4.767 3.960 0.002 0.000 0.293 0 G HA3 0.806 4.767 3.960 0.002 0.000 0.293 0 G C -0.550 174.354 174.900 0.007 0.000 1.347 0 G CA 0.047 45.151 45.100 0.007 0.000 1.039 0 G HN 1.425 nan 8.290 nan 0.000 0.523 1 A N -1.046 121.780 122.820 0.010 0.000 2.594 1 A HA 0.709 5.029 4.320 0.002 0.000 0.295 1 A C -0.200 177.394 177.584 0.016 0.000 1.071 1 A CA -0.489 51.554 52.037 0.011 0.000 0.685 1 A CB 1.156 20.165 19.000 0.014 0.000 1.285 1 A HN 0.882 nan 8.150 nan 0.000 0.405 2 S N 1.785 117.493 115.700 0.014 0.000 2.549 2 S HA 0.258 4.729 4.470 0.002 0.000 0.279 2 S C -0.115 174.512 174.600 0.044 0.000 1.321 2 S CA -0.265 57.947 58.200 0.021 0.000 1.054 2 S CB 0.484 63.689 63.200 0.008 0.000 0.899 2 S HN 0.566 nan 8.310 nan 0.000 0.497 3 Q N 2.439 122.271 119.800 0.054 0.000 2.295 3 Q HA 0.139 4.480 4.340 0.002 0.000 0.259 3 Q C -0.735 175.352 176.000 0.145 0.000 0.976 3 Q CA -0.175 55.678 55.803 0.083 0.000 0.923 3 Q CB 0.353 29.125 28.738 0.056 0.000 1.185 3 Q HN 0.652 nan 8.270 nan 0.000 0.410 4 Y N 5.890 126.190 120.300 -0.000 0.000 2.640 4 Y HA 0.036 4.586 4.550 -0.000 0.000 0.355 4 Y C -0.099 175.801 175.900 -0.000 0.000 1.088 4 Y CA -0.539 57.561 58.100 -0.000 0.000 1.443 4 Y CB 0.012 38.472 38.460 -0.000 0.000 1.224 4 Y HN 0.355 nan 8.280 nan 0.000 0.516 5 R N 5.923 126.530 120.500 0.179 0.000 2.734 5 R HA 0.184 4.525 4.340 0.002 0.000 0.266 5 R C -2.067 174.174 176.300 -0.099 0.000 1.044 5 R CA -1.263 54.854 56.100 0.030 0.000 1.128 5 R CB -0.566 29.764 30.300 0.049 0.000 1.010 5 R HN 0.496 nan 8.270 nan 0.000 0.461 6 P HA 0.306 nan 4.420 nan 0.000 0.284 6 P C -0.653 176.597 177.300 -0.083 0.000 1.292 6 P CA -0.585 62.426 63.100 -0.149 0.000 0.800 6 P CB 0.902 32.536 31.700 -0.111 0.000 1.188 7 S N -1.548 114.107 115.700 -0.075 0.000 2.697 7 S HA 0.645 5.115 4.470 0.002 0.000 0.289 7 S C -0.855 173.726 174.600 -0.031 0.000 1.149 7 S CA -0.541 57.636 58.200 -0.038 0.000 0.850 7 S CB 1.518 64.703 63.200 -0.025 0.000 1.151 7 S HN 0.764 nan 8.310 nan 0.000 0.491 8 Q N 0.000 119.789 119.800 -0.018 0.000 0.000 8 Q HA 0.000 4.341 4.340 0.002 0.000 0.000 8 Q CA 0.000 55.794 55.803 -0.015 0.000 0.000 8 Q CB 0.000 28.728 28.738 -0.017 0.000 0.000 8 Q HN 0.000 nan 8.270 nan 0.000 0.000