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 1zeg_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTDKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.011 58.000 0.019 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 2.463 121.820 119.914 -0.928 0.000 2.743 2 V HA 0.238 4.292 4.120 -0.110 0.000 0.356 2 V C 0.885 176.766 176.094 -0.356 0.000 1.594 2 V CA 0.387 62.387 62.300 -0.501 0.000 1.652 2 V CB -1.001 30.558 31.823 -0.440 0.000 1.389 2 V HN 0.781 nan 8.190 nan 0.000 0.514 3 N N 1.460 120.074 118.700 -0.143 0.000 2.043 3 N HA -0.193 4.481 4.740 -0.110 0.000 0.193 3 N C 1.815 177.348 175.510 0.038 0.000 1.037 3 N CA 2.193 55.273 53.050 0.050 0.000 0.851 3 N CB -0.332 38.248 38.487 0.155 0.000 1.027 3 N HN 0.673 nan 8.380 nan 0.000 0.422 4 Q N -0.675 119.149 119.800 0.040 0.000 2.084 4 Q HA -0.214 4.060 4.340 -0.110 0.000 0.202 4 Q C 1.823 177.853 176.000 0.050 0.000 0.978 4 Q CA 1.482 57.316 55.803 0.050 0.000 0.844 4 Q CB -0.209 28.563 28.738 0.057 0.000 0.898 4 Q HN 0.586 nan 8.270 nan 0.000 0.426 5 H N 0.714 119.772 119.070 -0.020 0.000 2.321 5 H HA -0.088 4.402 4.556 -0.110 0.000 0.300 5 H C 1.811 177.133 175.328 -0.009 0.000 1.087 5 H CA 1.576 57.613 56.048 -0.019 0.000 1.319 5 H CB -0.091 29.635 29.762 -0.060 0.000 1.379 5 H HN 0.111 nan 8.280 nan 0.000 0.501 6 L N -0.879 120.336 121.223 -0.013 0.000 2.093 6 L HA -0.158 4.117 4.340 -0.110 0.000 0.208 6 L C 2.943 179.836 176.870 0.039 0.000 1.085 6 L CA 0.897 55.738 54.840 0.002 0.000 0.755 6 L CB -0.655 41.455 42.059 0.085 0.000 0.904 6 L HN 0.492 nan 8.230 nan 0.000 0.435 7 C N 0.768 120.079 119.300 0.018 0.000 2.413 7 C HA -0.124 4.270 4.460 -0.110 0.000 0.276 7 C C 2.934 177.922 174.990 -0.005 0.000 1.236 7 C CA 1.116 60.148 59.018 0.023 0.000 1.735 7 C CB -1.221 26.532 27.740 0.021 0.000 2.031 7 C HN 0.643 nan 8.230 nan 0.000 0.474 8 G N -0.663 108.102 108.800 -0.058 0.000 2.442 8 G HA2 -0.261 3.633 3.960 -0.110 0.000 0.219 8 G HA3 -0.261 3.633 3.960 -0.110 0.000 0.219 8 G C 1.932 176.661 174.900 -0.285 0.000 1.141 8 G CA 1.315 46.346 45.100 -0.116 0.000 0.763 8 G HN 0.627 nan 8.290 nan 0.000 0.554 9 S N -0.405 115.113 115.700 -0.302 0.000 2.368 9 S HA -0.159 4.246 4.470 -0.110 0.000 0.225 9 S C 2.142 176.549 174.600 -0.322 0.000 1.030 9 S CA 1.445 59.441 58.200 -0.341 0.000 0.999 9 S CB -0.470 62.526 63.200 -0.342 0.000 0.844 9 S HN 0.595 nan 8.310 nan 0.000 0.459 10 H N 0.525 119.485 119.070 -0.183 0.000 2.428 10 H HA 0.106 4.642 4.556 -0.033 0.000 0.296 10 H C 2.195 177.421 175.328 -0.170 0.000 1.062 10 H CA 1.310 57.273 56.048 -0.143 0.000 1.350 10 H CB -0.213 29.492 29.762 -0.094 0.000 1.403 10 H HN 0.366 nan 8.280 nan 0.000 0.533 11 L N 0.751 121.926 121.223 -0.080 0.000 2.012 11 L HA -0.177 4.097 4.340 -0.110 0.000 0.210 11 L C 2.882 179.574 176.870 -0.297 0.000 1.073 11 L CA 1.387 56.137 54.840 -0.149 0.000 0.748 11 L CB -0.481 41.515 42.059 -0.104 0.000 0.891 11 L HN 0.171 nan 8.230 nan 0.000 0.431 12 V N -2.573 117.087 119.914 -0.423 0.000 2.407 12 V HA -0.219 3.836 4.120 -0.110 0.000 0.248 12 V C 2.311 178.171 176.094 -0.390 0.000 1.055 12 V CA 1.960 63.951 62.300 -0.515 0.000 1.049 12 V CB -0.575 30.959 31.823 -0.482 0.000 0.662 12 V HN 0.384 nan 8.190 nan 0.000 0.455 13 E N 1.423 121.468 120.200 -0.258 0.000 2.106 13 E HA -0.007 4.277 4.350 -0.110 0.000 0.192 13 E C 2.129 178.674 176.600 -0.091 0.000 0.984 13 E CA 1.695 58.006 56.400 -0.148 0.000 0.806 13 E CB -0.634 28.972 29.700 -0.157 0.000 0.750 13 E HN 0.701 nan 8.360 nan 0.000 0.458 14 A N 0.449 123.191 122.820 -0.130 0.000 1.902 14 A HA -0.123 4.131 4.320 -0.110 0.000 0.217 14 A C 2.267 179.745 177.584 -0.177 0.000 1.181 14 A CA 1.354 53.325 52.037 -0.109 0.000 0.623 14 A CB -0.711 18.236 19.000 -0.090 0.000 0.818 14 A HN 0.335 nan 8.150 nan 0.000 0.443 15 L N -2.174 118.840 121.223 -0.348 0.000 2.083 15 L HA -0.190 4.084 4.340 -0.110 0.000 0.209 15 L C 2.562 179.194 176.870 -0.397 0.000 1.083 15 L CA 1.634 56.170 54.840 -0.507 0.000 0.752 15 L CB -0.670 40.766 42.059 -1.038 0.000 0.899 15 L HN 0.574 nan 8.230 nan 0.000 0.433 16 Y N 0.876 120.898 120.300 -0.463 0.000 2.114 16 Y HA -0.293 4.199 4.550 -0.096 0.000 0.282 16 Y C 2.308 178.204 175.900 -0.006 0.000 1.165 16 Y CA 1.737 59.812 58.100 -0.041 0.000 1.148 16 Y CB -0.185 38.283 38.460 0.013 0.000 0.972 16 Y HN 0.005 nan 8.280 nan 0.000 0.504 17 L N -1.718 119.481 121.223 -0.040 0.000 2.044 17 L HA -0.167 4.107 4.340 -0.110 0.000 0.205 17 L C 2.380 179.191 176.870 -0.098 0.000 1.075 17 L CA 0.907 55.694 54.840 -0.087 0.000 0.747 17 L CB -0.769 41.289 42.059 -0.001 0.000 0.903 17 L HN 0.047 nan 8.230 nan 0.000 0.435 18 V N -0.739 119.126 119.914 -0.081 0.000 2.343 18 V HA -0.313 3.741 4.120 -0.110 0.000 0.247 18 V C 2.360 178.424 176.094 -0.052 0.000 1.051 18 V CA 1.850 64.113 62.300 -0.063 0.000 1.036 18 V CB -0.377 31.405 31.823 -0.068 0.000 0.654 18 V HN 0.579 nan 8.190 nan 0.000 0.451 19 C N -0.606 118.668 119.300 -0.043 0.000 2.514 19 C HA 0.465 4.859 4.460 -0.110 0.000 0.271 19 C C 1.788 176.769 174.990 -0.016 0.000 1.399 19 C CA -0.053 58.971 59.018 0.010 0.000 1.765 19 C CB -1.359 26.448 27.740 0.113 0.000 1.893 19 C HN 0.839 nan 8.230 nan 0.000 0.531 20 G N 1.232 109.978 108.800 -0.089 0.000 2.564 20 G HA2 -0.303 3.591 3.960 -0.110 0.000 0.273 20 G HA3 -0.303 3.591 3.960 -0.110 0.000 0.273 20 G C 0.570 175.424 174.900 -0.077 0.000 1.242 20 G CA 0.561 45.599 45.100 -0.104 0.000 0.951 20 G HN 0.459 nan 8.290 nan 0.000 0.564 21 E N 0.408 120.581 120.200 -0.046 0.000 2.204 21 E HA -0.099 4.186 4.350 -0.110 0.000 0.195 21 E C 2.708 179.307 176.600 -0.002 0.000 0.990 21 E CA 1.040 57.424 56.400 -0.025 0.000 0.821 21 E CB -0.066 29.624 29.700 -0.016 0.000 0.750 21 E HN 0.489 nan 8.360 nan 0.000 0.477 22 R N 0.412 120.919 120.500 0.013 0.000 2.127 22 R HA -0.060 4.214 4.340 -0.110 0.000 0.238 22 R C 1.303 177.634 176.300 0.051 0.000 1.134 22 R CA 0.673 56.795 56.100 0.037 0.000 0.975 22 R CB -0.398 29.936 30.300 0.057 0.000 0.865 22 R HN 0.202 nan 8.270 nan 0.000 0.447 23 G N 0.173 109.014 108.800 0.069 0.000 2.698 23 G HA2 -0.272 3.623 3.960 -0.110 0.000 0.233 23 G HA3 -0.272 3.623 3.960 -0.110 0.000 0.233 23 G C -0.244 174.782 174.900 0.210 0.000 1.352 23 G CA 0.038 45.195 45.100 0.095 0.000 0.879 23 G HN 0.381 nan 8.290 nan 0.000 0.567 24 F N -2.596 117.403 119.950 0.082 0.000 2.745 24 F HA 0.824 5.286 4.527 -0.109 0.000 0.316 24 F C -0.623 175.274 175.800 0.163 0.000 1.155 24 F CA -1.772 56.267 58.000 0.066 0.000 0.937 24 F CB 1.064 40.046 39.000 -0.031 0.000 1.361 24 F HN 1.154 nan 8.300 nan 0.000 0.472 25 F N 0.853 120.999 119.950 0.328 0.000 2.507 25 F HA 0.686 5.150 4.527 -0.104 0.000 0.325 25 F C -1.898 174.146 175.800 0.406 0.000 1.116 25 F CA -1.555 56.577 58.000 0.221 0.000 0.930 25 F CB 1.272 40.333 39.000 0.100 0.000 1.146 25 F HN 0.663 nan 8.300 nan 0.000 0.447 26 Y N 3.934 124.419 120.300 0.309 0.000 2.402 26 Y HA 0.340 4.835 4.550 -0.091 0.000 0.332 26 Y C 1.109 177.126 175.900 0.194 0.000 0.960 26 Y CA -0.846 57.379 58.100 0.209 0.000 1.228 26 Y CB 1.738 40.352 38.460 0.256 0.000 1.120 26 Y HN 0.901 nan 8.280 nan 0.000 0.491 27 T N 0.517 114.855 114.554 -0.360 0.000 3.067 27 T HA 0.120 4.404 4.350 -0.110 0.000 0.261 27 T C 0.621 175.015 174.700 -0.510 0.000 1.110 27 T CA 0.796 62.733 62.100 -0.272 0.000 1.113 27 T CB -0.250 68.575 68.868 -0.073 0.000 0.917 27 T HN 0.799 nan 8.240 nan 0.000 0.499 28 D N 0.992 120.692 120.400 -1.167 0.000 3.582 28 D HA -0.196 4.378 4.640 -0.110 0.000 0.258 28 D C -0.654 175.498 176.300 -0.246 0.000 1.930 28 D CA 1.091 54.708 54.000 -0.638 0.000 1.144 28 D CB -0.462 40.218 40.800 -0.200 0.000 0.858 28 D HN 0.508 nan 8.370 nan 0.000 1.045 29 K N -0.047 120.300 120.400 -0.088 0.000 2.469 29 K HA 0.369 4.623 4.320 -0.110 0.000 0.274 29 K C 0.185 176.761 176.600 -0.041 0.000 0.983 29 K CA 0.884 57.148 56.287 -0.038 0.000 0.974 29 K CB 0.643 33.142 32.500 -0.003 0.000 0.913 29 K HN 0.490 nan 8.250 nan 0.000 0.493 30 T N 0.000 114.541 114.554 -0.021 0.000 3.816 30 T HA 0.000 4.284 4.350 -0.110 0.000 0.228 30 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 30 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658