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 1rf3_1_B DATA FIRST_RESID 385 DATA SEQUENCE PYPIPEEGDP GPPGLSTPHQ EDGK 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 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P C 0.000 177.376 177.300 0.127 0.000 1.155 385 P CA 0.000 63.135 63.100 0.058 0.000 0.800 385 P CB 0.000 31.718 31.700 0.030 0.000 0.726 386 Y N 2.981 123.280 120.300 -0.002 0.000 2.442 386 Y HA 0.576 5.126 4.550 0.000 0.000 0.330 386 Y C -2.422 173.474 175.900 -0.007 0.000 1.100 386 Y CA -1.265 56.834 58.100 -0.002 0.000 1.034 386 Y CB 2.765 41.227 38.460 0.004 0.000 1.285 386 Y HN 0.335 nan 8.280 nan 0.000 0.440 387 P HA 0.511 nan 4.420 nan 0.000 0.350 387 P C -0.756 176.396 177.300 -0.246 0.000 1.178 387 P CA -0.608 62.443 63.100 -0.081 0.000 0.790 387 P CB 2.084 33.788 31.700 0.007 0.000 1.448 388 I N -1.274 119.209 120.570 -0.144 0.000 6.173 388 I HA -0.168 4.002 4.170 -0.000 0.000 0.126 388 I C -1.805 174.226 176.117 -0.144 0.000 1.821 388 I CA 0.078 61.296 61.300 -0.136 0.000 2.040 388 I CB -2.061 35.859 38.000 -0.133 0.000 3.448 388 I HN 0.376 nan 8.210 nan 0.000 0.170 389 P HA 0.398 nan 4.420 nan 0.000 0.208 389 P C -0.157 177.102 177.300 -0.068 0.000 1.100 389 P CA 0.469 63.508 63.100 -0.102 0.000 0.673 389 P CB 0.216 31.856 31.700 -0.099 0.000 0.690 390 E N -2.489 117.679 120.200 -0.053 0.000 2.369 390 E HA 0.173 4.523 4.350 -0.000 0.000 0.279 390 E C -1.662 174.922 176.600 -0.028 0.000 1.179 390 E CA -0.564 55.815 56.400 -0.036 0.000 0.919 390 E CB -0.006 29.676 29.700 -0.030 0.000 1.253 390 E HN 0.025 nan 8.360 nan 0.000 0.421 391 E N 0.658 120.846 120.200 -0.021 0.000 2.606 391 E HA 0.253 4.603 4.350 -0.000 0.000 0.248 391 E C 0.747 177.339 176.600 -0.013 0.000 1.005 391 E CA 1.415 57.805 56.400 -0.016 0.000 0.946 391 E CB 0.400 30.092 29.700 -0.013 0.000 0.928 391 E HN 0.580 nan 8.360 nan 0.000 0.494 392 G N 4.068 112.860 108.800 -0.013 0.000 3.262 392 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.228 392 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.228 392 G C -0.124 174.773 174.900 -0.006 0.000 1.197 392 G CA -0.413 44.682 45.100 -0.009 0.000 0.819 392 G HN 0.499 nan 8.290 nan 0.000 0.531 393 D N 2.026 122.423 120.400 -0.006 0.000 2.661 393 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 393 D C -1.742 174.557 176.300 -0.003 0.000 1.196 393 D CA -0.473 53.524 54.000 -0.004 0.000 0.881 393 D CB 0.595 41.393 40.800 -0.005 0.000 1.141 393 D HN 0.112 nan 8.370 nan 0.000 0.530 394 P HA 0.059 nan 4.420 nan 0.000 0.260 394 P C 0.604 177.904 177.300 0.000 0.000 1.147 394 P CA 0.740 63.840 63.100 -0.000 0.000 0.758 394 P CB 0.461 32.161 31.700 -0.000 0.000 0.744 395 G N 3.647 112.448 108.800 0.001 0.000 2.061 395 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.059 395 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.059 395 G C -2.583 172.318 174.900 0.002 0.000 1.013 395 G CA -0.769 44.331 45.100 0.001 0.000 1.185 395 G HN 0.447 nan 8.290 nan 0.000 0.410 396 P HA 0.340 nan 4.420 nan 0.000 0.258 396 P C -1.931 175.371 177.300 0.003 0.000 1.187 396 P CA -0.289 62.812 63.100 0.001 0.000 0.767 396 P CB 0.806 32.506 31.700 0.000 0.000 0.770 397 P HA 0.105 nan 4.420 nan 0.000 0.242 397 P C 0.333 177.638 177.300 0.008 0.000 1.197 397 P CA 0.669 63.774 63.100 0.008 0.000 0.765 397 P CB -0.106 31.597 31.700 0.005 0.000 0.936 398 G N -0.668 108.135 108.800 0.005 0.000 2.629 398 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 398 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 398 G C -0.166 174.735 174.900 0.003 0.000 1.232 398 G CA -0.920 44.183 45.100 0.004 0.000 0.803 398 G HN 0.114 nan 8.290 nan 0.000 0.638 399 L N 1.193 122.417 121.223 0.002 0.000 2.821 399 L HA 0.250 4.590 4.340 -0.000 0.000 0.254 399 L C 1.670 178.541 176.870 0.001 0.000 1.151 399 L CA 1.259 56.100 54.840 0.001 0.000 0.937 399 L CB -0.942 41.117 42.059 0.001 0.000 1.141 399 L HN 1.900 nan 8.230 nan 0.000 0.425 400 S N -3.283 112.418 115.700 0.002 0.000 4.172 400 S HA -0.138 4.332 4.470 -0.000 0.000 0.357 400 S C 0.228 174.829 174.600 0.002 0.000 0.993 400 S CA 0.533 58.733 58.200 0.000 0.000 0.979 400 S CB -1.681 61.519 63.200 -0.001 0.000 0.804 400 S HN 0.408 nan 8.310 nan 0.000 0.525 401 T N -0.362 114.196 114.554 0.006 0.000 3.853 401 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 401 T C -2.305 172.412 174.700 0.029 0.000 0.928 401 T CA 0.462 62.569 62.100 0.011 0.000 1.190 401 T CB -1.331 67.543 68.868 0.010 0.000 1.066 401 T HN 0.468 nan 8.240 nan 0.000 0.458 402 P HA 0.205 nan 4.420 nan 0.000 0.270 402 P C -0.469 176.909 177.300 0.131 0.000 1.149 402 P CA 1.385 64.514 63.100 0.049 0.000 0.752 402 P CB 0.212 31.929 31.700 0.028 0.000 0.751 403 H N 0.153 119.207 119.070 -0.026 0.000 2.829 403 H HA 0.485 5.041 4.556 -0.000 0.000 0.254 403 H C -1.950 173.360 175.328 -0.029 0.000 1.455 403 H CA -0.403 55.632 56.048 -0.022 0.000 1.116 403 H CB 0.241 29.994 29.762 -0.014 0.000 1.757 403 H HN 0.355 nan 8.280 nan 0.000 0.540 404 Q N 1.200 120.445 119.800 -0.926 0.000 2.960 404 Q HA 0.308 4.648 4.340 -0.000 0.000 0.206 404 Q C -2.100 173.498 176.000 -0.669 0.000 0.959 404 Q CA -0.319 55.149 55.803 -0.558 0.000 1.181 404 Q CB 0.957 29.523 28.738 -0.288 0.000 1.778 404 Q HN 0.649 nan 8.270 nan 0.000 0.567 405 E N 3.149 123.173 120.200 -0.293 0.000 2.191 405 E HA 0.758 5.108 4.350 -0.000 0.000 0.263 405 E C -1.168 175.408 176.600 -0.040 0.000 0.881 405 E CA -0.134 56.203 56.400 -0.105 0.000 0.757 405 E CB 1.273 31.016 29.700 0.072 0.000 1.147 405 E HN 0.660 nan 8.360 nan 0.000 0.414 406 D N 2.161 122.541 120.400 -0.034 0.000 5.031 406 D HA 0.265 4.905 4.640 -0.000 0.000 0.352 406 D C 0.597 176.891 176.300 -0.011 0.000 1.806 406 D CA 1.006 54.998 54.000 -0.014 0.000 1.004 406 D CB -0.397 40.392 40.800 -0.018 0.000 1.536 406 D HN 0.703 nan 8.370 nan 0.000 0.691 407 G N 0.724 109.517 108.800 -0.012 0.000 2.228 407 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.270 407 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.270 407 G C 0.383 175.283 174.900 -0.001 0.000 0.976 407 G CA 1.865 46.960 45.100 -0.008 0.000 0.636 407 G HN 0.750 nan 8.290 nan 0.000 0.542 408 K N 0.000 120.401 120.400 0.002 0.000 2.780 408 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 408 K CA 0.000 56.290 56.287 0.006 0.000 0.838 408 K CB 0.000 32.506 32.500 0.009 0.000 1.064 408 K HN 0.000 nan 8.250 nan 0.000 0.543