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 2i9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE RGKWTYNGIT YEGGGGGGGG SAAEAYAKRI AEAMAKG 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 R HA 0.000 4.363 4.340 0.038 0.000 0.208 1 R C 0.000 176.345 176.300 0.075 0.000 0.893 1 R CA 0.000 56.132 56.100 0.054 0.000 0.921 1 R CB 0.000 30.332 30.300 0.053 0.000 0.687 2 G N 0.156 109.023 108.800 0.112 0.000 2.347 2 G HA2 -0.248 3.769 3.960 0.094 0.000 0.477 2 G HA3 -0.248 3.765 3.960 0.088 0.000 0.477 2 G C -1.584 173.424 174.900 0.180 0.000 1.349 2 G CA -0.432 44.736 45.100 0.114 0.000 1.000 2 G HN -0.462 7.909 8.290 0.136 0.000 0.605 3 K N 0.591 121.063 120.400 0.120 0.000 2.591 3 K HA -0.233 4.124 4.320 0.061 0.000 0.280 3 K C -0.915 175.773 176.600 0.147 0.000 0.964 3 K CA 0.562 56.895 56.287 0.077 0.000 1.014 3 K CB 0.550 33.057 32.500 0.012 0.000 0.877 3 K HN 0.056 8.354 8.250 0.080 0.000 0.502 4 W N -0.413 120.882 121.300 -0.008 0.000 2.884 4 W HA 0.256 4.888 4.660 -0.045 0.000 0.336 4 W C -1.534 174.856 176.519 -0.215 0.000 1.038 4 W CA -2.009 55.295 57.345 -0.069 0.000 1.247 4 W CB 0.398 29.839 29.460 -0.032 0.000 1.351 4 W HN 0.192 8.074 8.180 -0.496 0.000 0.446 5 T N 5.853 120.383 114.554 -0.041 0.000 2.900 5 T HA -0.099 4.109 4.350 -0.433 -0.118 0.307 5 T C -1.151 173.565 174.700 0.026 0.000 1.065 5 T CA 1.453 63.452 62.100 -0.167 0.000 1.105 5 T CB 0.648 69.478 68.868 -0.063 0.000 0.979 5 T HN -0.063 8.213 8.240 0.060 0.000 0.544 6 Y N 5.818 125.956 120.300 -0.270 0.000 2.886 6 Y HA 0.116 4.730 4.550 0.106 0.000 0.244 6 Y C -0.631 175.250 175.900 -0.032 0.000 1.017 6 Y CA 0.638 58.698 58.100 -0.067 0.000 1.389 6 Y CB 1.998 40.363 38.460 -0.158 0.000 1.477 6 Y HN 0.138 8.314 8.280 -0.174 0.000 0.466 7 N N -1.099 117.575 118.700 -0.044 0.000 2.672 7 N HA 0.135 4.778 4.740 -0.161 0.000 0.295 7 N C 0.110 175.599 175.510 -0.035 0.000 1.924 7 N CA -0.095 52.894 53.050 -0.102 0.000 0.851 7 N CB 1.123 39.556 38.487 -0.091 0.000 1.281 7 N HN 0.181 8.602 8.380 0.069 0.000 0.494 8 G N 1.915 110.690 108.800 -0.041 0.000 3.757 8 G HA2 -0.354 3.588 3.960 -0.029 0.000 0.215 8 G HA3 -0.354 3.594 3.960 -0.019 0.000 0.215 8 G C -0.400 174.483 174.900 -0.029 0.000 1.411 8 G CA 0.194 45.277 45.100 -0.028 0.000 0.896 8 G HN 0.139 8.398 8.290 -0.051 0.000 0.581 9 I N 1.023 121.587 120.570 -0.010 0.000 2.815 9 I HA 0.051 4.223 4.170 0.004 0.000 0.291 9 I C -0.608 175.471 176.117 -0.064 0.000 1.209 9 I CA 0.413 61.715 61.300 0.002 0.000 1.431 9 I CB 0.151 38.188 38.000 0.061 0.000 1.351 9 I HN -0.491 7.668 8.210 0.009 0.056 0.585 10 T N 5.186 119.721 114.554 -0.032 0.000 2.944 10 T HA 0.174 4.381 4.350 -0.240 0.000 0.284 10 T C -1.036 173.727 174.700 0.105 0.000 1.010 10 T CA -0.899 61.153 62.100 -0.080 0.000 1.025 10 T CB 1.327 70.168 68.868 -0.045 0.000 1.079 10 T HN -0.110 8.133 8.240 0.004 0.000 0.516 11 Y N 1.101 121.250 120.300 -0.252 0.000 2.567 11 Y HA 0.232 4.641 4.550 -0.235 0.000 0.333 11 Y C -1.011 174.779 175.900 -0.183 0.000 1.106 11 Y CA -2.135 55.793 58.100 -0.287 0.000 1.157 11 Y CB 2.054 40.186 38.460 -0.547 0.000 1.277 11 Y HN 0.042 8.239 8.280 -0.138 0.000 0.490 12 E N -0.186 120.009 120.200 -0.009 0.000 2.428 12 E HA 0.121 4.471 4.350 0.000 0.000 0.307 12 E C -0.911 175.662 176.600 -0.046 0.000 0.902 12 E CA 0.500 56.888 56.400 -0.019 0.000 0.799 12 E CB 1.477 31.169 29.700 -0.014 0.000 1.351 12 E HN 0.181 8.488 8.360 -0.088 0.000 0.392 13 G N 4.853 113.638 108.800 -0.025 0.000 4.083 13 G HA2 -0.203 3.745 3.960 -0.020 0.000 0.179 13 G HA3 -0.203 3.725 3.960 -0.053 0.000 0.179 13 G C -0.719 174.178 174.900 -0.005 0.000 2.061 13 G CA 0.134 45.217 45.100 -0.028 0.000 1.122 13 G HN 0.215 8.505 8.290 -0.001 0.000 0.350 14 G N 1.406 110.205 108.800 -0.001 0.000 2.101 14 G HA2 -0.232 3.745 3.960 0.027 0.000 0.262 14 G HA3 -0.232 3.784 3.960 0.092 0.000 0.262 14 G C -0.403 174.539 174.900 0.069 0.000 1.041 14 G CA 0.463 45.592 45.100 0.048 0.000 1.002 14 G HN -0.051 8.216 8.290 -0.038 0.000 0.403 15 G N 2.777 111.603 108.800 0.045 0.000 2.859 15 G HA2 -0.165 3.813 3.960 0.029 0.000 0.251 15 G HA3 -0.165 3.830 3.960 0.057 0.000 0.251 15 G C 0.299 175.213 174.900 0.024 0.000 0.978 15 G CA -1.108 44.016 45.100 0.040 0.000 1.270 15 G HN -0.308 7.999 8.290 0.028 0.000 0.601 16 G N 0.806 109.614 108.800 0.012 0.000 2.575 16 G HA2 -0.165 3.799 3.960 0.006 0.000 0.215 16 G HA3 -0.165 3.797 3.960 0.004 0.000 0.215 16 G C 0.095 175.001 174.900 0.009 0.000 1.262 16 G CA 0.089 45.194 45.100 0.008 0.000 0.807 16 G HN 0.169 8.464 8.290 0.009 0.000 0.567 17 G N 0.283 109.088 108.800 0.008 0.000 3.115 17 G HA2 -0.136 3.828 3.960 0.008 0.000 0.291 17 G HA3 -0.136 3.831 3.960 0.011 0.000 0.291 17 G C -0.731 174.174 174.900 0.008 0.000 1.012 17 G CA -0.262 44.843 45.100 0.009 0.000 0.929 17 G HN -0.458 7.835 8.290 0.006 0.000 0.413 18 G N 1.425 110.229 108.800 0.007 0.000 2.619 18 G HA2 -0.049 3.914 3.960 0.006 0.000 0.201 18 G HA3 -0.049 3.914 3.960 0.006 0.000 0.201 18 G C 0.351 175.256 174.900 0.007 0.000 1.188 18 G CA 0.091 45.195 45.100 0.006 0.000 0.663 18 G HN 0.173 8.468 8.290 0.007 0.000 0.757 19 G N 0.652 109.456 108.800 0.008 0.000 2.945 19 G HA2 0.036 4.002 3.960 0.009 0.000 0.156 19 G HA3 0.036 4.002 3.960 0.010 0.000 0.156 19 G C 0.241 175.147 174.900 0.010 0.000 1.375 19 G CA -0.462 44.644 45.100 0.009 0.000 1.039 19 G HN -0.283 8.012 8.290 0.008 0.000 0.586 20 G N -2.150 106.657 108.800 0.012 0.000 2.664 20 G HA2 -0.049 3.919 3.960 0.013 0.000 0.242 20 G HA3 -0.049 3.921 3.960 0.016 0.000 0.242 20 G C 0.185 175.093 174.900 0.015 0.000 1.225 20 G CA -0.504 44.604 45.100 0.014 0.000 0.849 20 G HN -0.202 8.096 8.290 0.013 0.000 0.581 21 S N 0.472 116.181 115.700 0.015 0.000 2.667 21 S HA 0.053 4.528 4.470 0.009 0.000 0.251 21 S C 0.329 174.942 174.600 0.021 0.000 1.075 21 S CA -0.155 58.053 58.200 0.013 0.000 1.130 21 S CB 0.104 63.310 63.200 0.011 0.000 0.795 21 S HN 0.144 8.463 8.310 0.015 0.000 0.462 22 A N 1.025 123.863 122.820 0.030 0.000 1.828 22 A HA -0.163 4.190 4.320 0.055 0.000 0.215 22 A C 1.640 179.266 177.584 0.070 0.000 1.203 22 A CA 2.707 54.776 52.037 0.053 0.000 0.614 22 A CB -0.167 18.865 19.000 0.054 0.000 0.844 22 A HN -0.294 7.779 8.150 0.026 0.093 0.445 23 A N -2.729 120.120 122.820 0.050 0.000 2.076 23 A HA -0.245 4.121 4.320 0.077 0.000 0.220 23 A C 1.017 178.547 177.584 -0.091 0.000 1.160 23 A CA 2.335 54.373 52.037 0.003 0.000 0.653 23 A CB -0.660 18.335 19.000 -0.009 0.000 0.801 23 A HN 0.328 8.503 8.150 0.041 0.000 0.455 24 E N -3.458 116.719 120.200 -0.039 0.000 2.311 24 E HA -0.077 4.222 4.350 -0.086 0.000 0.198 24 E C -1.377 175.207 176.600 -0.027 0.000 1.115 24 E CA 0.275 56.646 56.400 -0.048 0.000 1.140 24 E CB -1.163 28.524 29.700 -0.021 0.000 1.204 24 E HN 0.046 8.335 8.360 -0.008 0.067 0.446 25 A N -1.371 121.441 122.820 -0.013 0.000 1.917 25 A HA 0.152 4.481 4.320 0.015 0.000 0.200 25 A C 0.364 177.988 177.584 0.065 0.000 1.671 25 A CA 1.757 53.813 52.037 0.032 0.000 1.034 25 A CB 0.901 19.939 19.000 0.062 0.000 1.057 25 A HN -0.336 7.697 8.150 -0.022 0.104 0.507 26 Y N -1.657 118.643 120.300 -0.001 0.000 2.464 26 Y HA 0.035 4.583 4.550 -0.004 0.000 0.288 26 Y C 0.421 176.319 175.900 -0.003 0.000 1.133 26 Y CA 0.606 58.704 58.100 -0.003 0.000 1.223 26 Y CB 0.697 39.156 38.460 -0.002 0.000 1.187 26 Y HN -0.755 7.607 8.280 0.136 0.000 0.539 27 A N -1.084 121.060 122.820 -1.127 0.000 2.206 27 A HA -0.169 3.542 4.320 -1.016 0.000 0.211 27 A C 1.267 178.630 177.584 -0.369 0.000 1.158 27 A CA 2.240 53.684 52.037 -0.989 0.000 0.761 27 A CB -1.096 17.327 19.000 -0.962 0.000 0.801 27 A HN -0.325 7.247 8.150 -0.964 0.000 0.473 28 K N -5.422 114.838 120.400 -0.233 0.000 2.262 28 K HA -0.133 4.116 4.320 -0.118 0.000 0.200 28 K C 1.188 177.737 176.600 -0.085 0.000 1.049 28 K CA 1.760 57.974 56.287 -0.121 0.000 0.979 28 K CB -0.295 32.158 32.500 -0.077 0.000 0.773 28 K HN 0.081 8.212 8.250 -0.219 -0.012 0.474 29 R N -1.193 119.270 120.500 -0.062 0.000 2.105 29 R HA 0.071 4.388 4.340 -0.038 0.000 0.214 29 R C 1.722 178.011 176.300 -0.019 0.000 1.091 29 R CA 0.187 56.272 56.100 -0.026 0.000 1.007 29 R CB -0.020 30.288 30.300 0.013 0.000 0.912 29 R HN -0.771 7.348 8.270 -0.065 0.113 0.450 30 I N -0.316 120.251 120.570 -0.004 0.000 2.121 30 I HA -0.559 3.645 4.170 0.056 0.000 0.243 30 I C 1.292 177.401 176.117 -0.013 0.000 1.047 30 I CA 4.128 65.442 61.300 0.022 0.000 1.308 30 I CB -1.110 36.918 38.000 0.047 0.000 1.015 30 I HN 0.290 8.493 8.210 -0.010 0.000 0.410 31 A N -1.657 121.134 122.820 -0.047 0.000 1.884 31 A HA -0.426 3.872 4.320 -0.036 0.000 0.219 31 A C 2.102 179.655 177.584 -0.052 0.000 1.197 31 A CA 3.369 55.376 52.037 -0.051 0.000 0.637 31 A CB -1.071 17.887 19.000 -0.069 0.000 0.827 31 A HN -0.003 8.113 8.150 -0.074 -0.010 0.450 32 E N -1.410 118.753 120.200 -0.060 0.000 2.048 32 E HA -0.427 3.873 4.350 -0.083 0.000 0.202 32 E C 2.801 179.380 176.600 -0.036 0.000 1.021 32 E CA 2.754 59.118 56.400 -0.060 0.000 0.825 32 E CB -0.322 29.345 29.700 -0.055 0.000 0.756 32 E HN -0.256 7.991 8.360 -0.063 0.075 0.454 33 A N 0.322 123.131 122.820 -0.019 0.000 1.873 33 A HA -0.303 4.012 4.320 -0.008 0.000 0.218 33 A C 1.807 179.387 177.584 -0.006 0.000 1.193 33 A CA 2.855 54.888 52.037 -0.006 0.000 0.629 33 A CB -0.443 18.562 19.000 0.009 0.000 0.826 33 A HN -0.142 7.999 8.150 -0.014 0.000 0.447 34 M N -5.075 114.522 119.600 -0.005 0.000 2.539 34 M HA -0.168 4.314 4.480 0.003 0.000 0.261 34 M C 0.195 176.489 176.300 -0.010 0.000 1.069 34 M CA 0.107 55.405 55.300 -0.003 0.000 1.081 34 M CB -0.400 32.200 32.600 -0.001 0.000 1.412 34 M HN 0.084 8.266 8.290 -0.005 0.106 0.482 35 A N -0.718 122.089 122.820 -0.022 0.000 3.056 35 A HA 0.024 4.332 4.320 -0.021 0.000 0.274 35 A C -0.869 176.704 177.584 -0.017 0.000 1.661 35 A CA 0.113 52.133 52.037 -0.028 0.000 1.363 35 A CB -1.547 17.418 19.000 -0.059 0.000 1.139 35 A HN -0.185 7.794 8.150 -0.027 0.155 0.598 36 K N 1.171 121.568 120.400 -0.005 0.000 2.485 36 K HA 0.074 4.392 4.320 -0.003 0.000 0.200 36 K C 0.636 177.241 176.600 0.008 0.000 1.344 36 K CA -0.291 55.996 56.287 0.000 0.000 0.948 36 K CB 0.916 33.416 32.500 0.000 0.000 1.454 36 K HN -0.330 7.881 8.250 -0.002 0.038 0.502 37 G N 0.000 108.807 108.800 0.011 0.000 5.446 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 37 G CA 0.000 45.110 45.100 0.017 0.000 0.502 37 G HN 0.000 8.295 8.290 0.008 0.000 0.925