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 2l4l_1_A DATA FIRST_RESID 11 DATA SEQUENCE KNVKCFNCGK EGHTARNCRA PRKKGCWKCG KEGHQMKDCT ERQAN 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 11 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 11 K C 0.000 176.560 176.600 -0.066 0.000 0.988 11 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 11 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 12 N N -1.001 117.659 118.700 -0.065 0.000 2.740 12 N HA -0.282 4.420 4.740 -0.064 0.000 0.248 12 N C -1.613 173.833 175.510 -0.106 0.000 1.062 12 N CA 0.364 53.371 53.050 -0.071 0.000 0.704 12 N CB -1.113 37.342 38.487 -0.055 0.000 0.968 12 N HN -0.102 8.246 8.380 -0.053 0.000 0.547 13 V N -2.892 116.931 119.914 -0.152 0.000 2.487 13 V HA 0.141 4.147 4.120 -0.190 0.000 0.298 13 V C -1.519 174.403 176.094 -0.287 0.000 1.028 13 V CA -2.245 59.924 62.300 -0.217 0.000 0.860 13 V CB 2.367 34.041 31.823 -0.248 0.000 0.991 13 V HN -0.605 7.495 8.190 -0.150 0.000 0.427 14 K N 7.724 127.958 120.400 -0.276 0.000 2.326 14 K HA -0.070 4.108 4.320 -0.237 0.000 0.275 14 K C -0.645 175.695 176.600 -0.433 0.000 1.018 14 K CA 0.465 56.583 56.287 -0.282 0.000 0.962 14 K CB 0.170 32.550 32.500 -0.200 0.000 0.953 14 K HN 0.086 8.190 8.250 -0.244 0.000 0.475 15 C N 0.779 119.831 119.300 -0.414 0.000 2.605 15 C HA 0.150 4.222 4.460 -0.646 0.000 0.404 15 C C 1.437 176.195 174.990 -0.387 0.000 1.284 15 C CA -1.107 57.623 59.018 -0.479 0.000 2.199 15 C CB 0.376 27.950 27.740 -0.277 0.000 2.647 15 C HN -0.091 7.862 8.230 -0.293 0.101 0.604 16 F N 1.424 121.114 119.950 -0.432 0.000 2.102 16 F HA -0.336 4.033 4.527 -0.264 0.000 0.298 16 F C 1.040 176.638 175.800 -0.336 0.000 1.105 16 F CA 3.277 61.016 58.000 -0.435 0.000 1.239 16 F CB 0.171 38.722 39.000 -0.748 0.000 0.991 16 F HN 0.394 8.354 8.300 -0.566 0.000 0.474 17 N N -3.318 115.262 118.700 -0.201 0.000 2.197 17 N HA 0.052 4.859 4.740 0.111 0.000 0.201 17 N C -0.669 174.875 175.510 0.056 0.000 1.148 17 N CA -0.123 52.945 53.050 0.030 0.000 0.883 17 N CB 1.104 39.750 38.487 0.264 0.000 1.012 17 N HN 0.078 8.221 8.380 -0.394 0.000 0.507 18 C N -3.899 115.409 119.300 0.014 0.000 2.689 18 C HA 0.246 4.742 4.460 0.059 0.000 0.336 18 C C 0.532 175.540 174.990 0.031 0.000 1.304 18 C CA -0.846 58.203 59.018 0.052 0.000 1.860 18 C CB -0.186 27.614 27.740 0.100 0.000 2.405 18 C HN -0.112 8.089 8.230 -0.048 0.000 0.557 19 G N 1.580 110.371 108.800 -0.014 0.000 2.363 19 G HA2 -0.448 3.550 3.960 -0.072 0.000 0.238 19 G HA3 -0.448 3.505 3.960 -0.013 0.000 0.238 19 G C -0.996 173.889 174.900 -0.026 0.000 1.062 19 G CA 0.379 45.458 45.100 -0.034 0.000 0.629 19 G HN -0.492 7.659 8.290 -0.054 0.106 0.514 20 K N 2.775 123.205 120.400 0.050 0.000 2.414 20 K HA -0.093 4.247 4.320 0.032 0.000 0.272 20 K C -0.342 176.298 176.600 0.068 0.000 0.993 20 K CA -0.030 56.309 56.287 0.087 0.000 0.964 20 K CB 0.788 33.367 32.500 0.130 0.000 0.925 20 K HN -0.353 7.848 8.250 0.077 0.095 0.487 21 E N 1.879 122.087 120.200 0.013 0.000 2.790 21 E HA 0.295 4.712 4.350 -0.214 -0.195 0.256 21 E C 1.366 177.994 176.600 0.048 0.000 1.246 21 E CA -0.492 55.867 56.400 -0.070 0.000 1.041 21 E CB 1.019 30.675 29.700 -0.073 0.000 1.272 21 E HN 0.054 8.425 8.360 0.019 0.000 0.603 22 G N -1.488 107.297 108.800 -0.025 0.000 2.143 22 G HA2 -0.323 3.716 3.960 -0.003 0.000 0.249 22 G HA3 -0.323 3.681 3.960 0.075 0.000 0.249 22 G C -1.080 173.881 174.900 0.101 0.000 0.981 22 G CA 1.054 46.178 45.100 0.039 0.000 0.665 22 G HN 0.450 8.684 8.290 -0.094 0.000 0.528 23 H N -3.240 115.784 119.070 -0.076 0.000 2.963 23 H HA 0.156 4.675 4.556 -0.061 0.000 0.255 23 H C -2.932 172.328 175.328 -0.115 0.000 1.516 23 H CA -0.721 55.282 56.048 -0.075 0.000 1.181 23 H CB 0.345 30.072 29.762 -0.058 0.000 1.900 23 H HN -0.631 7.412 8.280 -0.317 0.046 0.686 24 T N -3.997 110.378 114.554 -0.298 0.000 2.933 24 T HA 0.310 4.265 4.350 -0.659 0.000 0.305 24 T C 0.107 174.783 174.700 -0.040 0.000 1.092 24 T CA -1.376 60.519 62.100 -0.341 0.000 1.008 24 T CB 3.199 71.947 68.868 -0.199 0.000 1.102 24 T HN -0.131 8.226 8.240 0.196 0.000 0.469 25 A N 5.449 128.117 122.820 -0.253 0.000 1.670 25 A HA -0.555 3.644 4.320 -0.201 0.000 0.312 25 A C 1.472 179.067 177.584 0.017 0.000 3.495 25 A CA 3.433 55.277 52.037 -0.322 0.000 0.917 25 A CB -0.661 17.508 19.000 -1.385 0.000 0.783 25 A HN 0.655 8.555 8.150 -0.416 0.000 0.530 26 R N -2.916 117.643 120.500 0.099 0.000 2.091 26 R HA -0.369 4.162 4.340 0.319 0.000 0.238 26 R C 1.856 178.240 176.300 0.140 0.000 1.136 26 R CA 2.740 58.977 56.100 0.227 0.000 0.959 26 R CB -0.984 29.460 30.300 0.240 0.000 0.856 26 R HN -0.001 8.271 8.270 0.006 0.002 0.437 27 N N -0.474 118.309 118.700 0.138 0.000 2.188 27 N HA -0.162 4.602 4.740 0.040 0.000 0.184 27 N C 0.082 175.526 175.510 -0.110 0.000 1.018 27 N CA 1.492 54.578 53.050 0.060 0.000 0.858 27 N CB -0.219 38.342 38.487 0.123 0.000 0.989 27 N HN 0.249 8.735 8.380 0.176 0.000 0.426 28 C N 1.578 120.749 119.300 -0.214 0.000 2.502 28 C HA -0.204 3.731 4.460 -0.875 0.000 0.404 28 C C 0.794 175.687 174.990 -0.162 0.000 1.409 28 C CA 0.894 59.642 59.018 -0.450 0.000 1.648 28 C CB -0.044 27.613 27.740 -0.139 0.000 2.571 28 C HN -0.459 7.837 8.230 0.110 0.000 0.601 29 R N 4.537 124.938 120.500 -0.165 0.000 2.081 29 R HA -0.307 4.001 4.340 -0.054 0.000 0.235 29 R C 0.666 176.949 176.300 -0.028 0.000 1.131 29 R CA 1.709 57.765 56.100 -0.074 0.000 0.960 29 R CB 0.205 30.463 30.300 -0.071 0.000 0.856 29 R HN 0.346 8.473 8.270 -0.239 0.000 0.436 30 A N -0.308 122.495 122.820 -0.027 0.000 2.599 30 A HA -0.123 4.202 4.320 0.009 0.000 0.240 30 A C -2.012 175.598 177.584 0.043 0.000 1.109 30 A CA -1.090 50.954 52.037 0.011 0.000 0.798 30 A CB -0.853 18.160 19.000 0.021 0.000 1.050 30 A HN -0.231 7.883 8.150 -0.060 0.000 0.518 31 P HA -0.033 4.426 4.420 0.065 0.000 0.271 31 P C -0.673 176.704 177.300 0.130 0.000 1.218 31 P CA -0.173 62.972 63.100 0.075 0.000 0.780 31 P CB 0.452 32.187 31.700 0.059 0.000 0.901 32 R N 0.728 121.318 120.500 0.151 0.000 2.528 32 R HA 0.203 4.855 4.340 0.380 -0.084 0.271 32 R C -0.307 176.112 176.300 0.199 0.000 1.056 32 R CA -1.003 55.252 56.100 0.258 0.000 1.117 32 R CB 0.991 31.432 30.300 0.235 0.000 1.085 32 R HN 0.047 8.383 8.270 0.110 0.000 0.530 33 K N 1.079 121.653 120.400 0.289 0.000 2.322 33 K HA -0.103 4.281 4.320 0.107 0.000 0.283 33 K C 0.608 177.116 176.600 -0.154 0.000 1.042 33 K CA 0.283 56.621 56.287 0.085 0.000 0.958 33 K CB 0.162 32.749 32.500 0.145 0.000 0.984 33 K HN 0.245 8.850 8.250 0.617 0.015 0.473 34 K N 4.029 124.367 120.400 -0.103 0.000 2.057 34 K HA -0.161 4.078 4.320 -0.134 0.000 0.207 34 K C 0.190 176.659 176.600 -0.218 0.000 1.049 34 K CA 1.786 57.992 56.287 -0.135 0.000 0.931 34 K CB 0.143 32.600 32.500 -0.072 0.000 0.714 34 K HN 0.341 8.566 8.250 -0.042 0.000 0.440 35 G N -3.800 104.870 108.800 -0.217 0.000 2.557 35 G HA2 0.383 4.186 3.960 -0.249 0.000 0.302 35 G HA3 0.383 4.514 3.960 -0.146 -0.259 0.302 35 G C -0.945 173.698 174.900 -0.427 0.000 1.311 35 G CA -1.668 43.283 45.100 -0.248 0.000 1.030 35 G HN -0.761 7.435 8.290 -0.157 0.000 0.509 36 C N -1.674 117.391 119.300 -0.390 0.000 2.634 36 C HA 0.055 4.119 4.460 -0.660 0.000 0.418 36 C C 1.621 176.462 174.990 -0.248 0.000 1.373 36 C CA -0.759 58.001 59.018 -0.431 0.000 1.756 36 C CB 0.050 27.674 27.740 -0.194 0.000 2.589 36 C HN 0.778 8.716 8.230 -0.256 0.139 0.602 37 W N 4.067 125.249 121.300 -0.198 0.000 2.381 37 W HA -0.341 4.246 4.660 -0.123 0.000 0.321 37 W C 1.222 177.592 176.519 -0.248 0.000 1.196 37 W CA 3.103 60.314 57.345 -0.225 0.000 1.304 37 W CB -0.229 29.003 29.460 -0.381 0.000 1.166 37 W HN 0.379 8.333 8.180 -0.377 0.000 0.473 38 K N -2.952 117.390 120.400 -0.097 0.000 2.057 38 K HA -0.164 4.091 4.320 -0.109 0.000 0.206 38 K C 1.328 177.920 176.600 -0.013 0.000 1.050 38 K CA 2.504 58.726 56.287 -0.108 0.000 0.935 38 K CB -0.131 32.282 32.500 -0.146 0.000 0.715 38 K HN 0.279 8.452 8.250 -0.128 0.000 0.439 39 C N -7.829 111.476 119.300 0.007 0.000 2.558 39 C HA 0.224 4.700 4.460 0.026 0.000 0.288 39 C C 1.252 176.263 174.990 0.036 0.000 1.338 39 C CA -0.993 58.047 59.018 0.036 0.000 1.760 39 C CB 0.056 27.845 27.740 0.083 0.000 2.159 39 C HN 0.035 8.262 8.230 -0.005 0.000 0.518 40 G N 1.542 110.354 108.800 0.020 0.000 2.659 40 G HA2 -0.358 3.663 3.960 -0.003 0.000 0.212 40 G HA3 -0.358 3.615 3.960 0.021 0.000 0.212 40 G C -1.095 173.810 174.900 0.010 0.000 1.226 40 G CA 0.362 45.468 45.100 0.009 0.000 0.739 40 G HN 0.448 8.590 8.290 -0.006 0.145 0.528 41 K N 2.373 122.814 120.400 0.067 0.000 2.296 41 K HA -0.318 4.032 4.320 0.050 0.000 0.259 41 K C -0.860 175.819 176.600 0.133 0.000 1.000 41 K CA 1.863 58.215 56.287 0.108 0.000 0.844 41 K CB 0.329 32.897 32.500 0.114 0.000 1.008 41 K HN -0.476 7.746 8.250 0.066 0.068 0.532 42 E N -3.144 117.133 120.200 0.128 0.000 2.359 42 E HA 0.081 4.380 4.350 -0.085 0.000 0.266 42 E C 0.785 177.490 176.600 0.174 0.000 0.920 42 E CA -0.491 55.936 56.400 0.046 0.000 0.788 42 E CB 2.203 31.895 29.700 -0.014 0.000 1.279 42 E HN 0.046 8.468 8.360 0.104 0.000 0.438 43 G N 2.052 110.888 108.800 0.059 0.000 2.142 43 G HA2 -0.345 3.621 3.960 0.009 0.000 0.225 43 G HA3 -0.345 3.671 3.960 0.092 0.000 0.225 43 G C -1.372 173.627 174.900 0.164 0.000 1.015 43 G CA 0.578 45.728 45.100 0.084 0.000 0.716 43 G HN 0.639 8.891 8.290 -0.064 0.000 0.508 44 H N -5.040 113.972 119.070 -0.096 0.000 2.849 44 H HA 0.081 4.593 4.556 -0.073 0.000 0.271 44 H C -1.690 173.564 175.328 -0.124 0.000 1.461 44 H CA -1.574 54.421 56.048 -0.089 0.000 1.146 44 H CB -0.343 29.377 29.762 -0.070 0.000 1.834 44 H HN -0.607 7.503 8.280 -0.283 0.000 0.555 45 Q N -1.090 118.598 119.800 -0.186 0.000 2.319 45 Q HA 0.037 4.188 4.340 -0.314 0.000 0.173 45 Q C 0.733 176.568 176.000 -0.275 0.000 1.112 45 Q CA -0.077 55.591 55.803 -0.225 0.000 1.144 45 Q CB 0.780 29.493 28.738 -0.042 0.000 1.765 45 Q HN 0.227 8.530 8.270 0.056 0.000 0.594 46 M N -2.070 117.469 119.600 -0.102 0.000 2.299 46 M HA -0.029 4.383 4.480 -0.113 0.000 0.264 46 M C 1.799 178.135 176.300 0.062 0.000 1.095 46 M CA 3.049 58.321 55.300 -0.047 0.000 1.165 46 M CB 0.568 33.154 32.600 -0.024 0.000 1.349 46 M HN -0.005 8.259 8.290 -0.044 0.000 0.446 47 K N -0.979 119.456 120.400 0.059 0.000 2.057 47 K HA -0.276 4.412 4.320 0.042 -0.343 0.206 47 K C 1.627 178.267 176.600 0.066 0.000 1.050 47 K CA 2.948 59.268 56.287 0.056 0.000 0.935 47 K CB -0.742 31.786 32.500 0.047 0.000 0.715 47 K HN -0.162 8.116 8.250 0.047 0.000 0.439 48 D N -1.208 119.255 120.400 0.104 0.000 2.190 48 D HA -0.167 4.490 4.640 0.028 0.000 0.200 48 D C -0.178 176.102 176.300 -0.034 0.000 0.992 48 D CA 1.922 55.962 54.000 0.065 0.000 0.854 48 D CB 0.176 41.045 40.800 0.116 0.000 0.936 48 D HN -0.001 8.440 8.370 0.119 0.000 0.462 49 C N -2.641 116.638 119.300 -0.036 0.000 2.362 49 C HA 0.291 4.551 4.460 -0.333 0.000 0.363 49 C C 0.773 175.718 174.990 -0.075 0.000 1.220 49 C CA -2.246 56.628 59.018 -0.240 0.000 2.379 49 C CB 1.578 29.043 27.740 -0.459 0.000 2.351 49 C HN -0.459 7.854 8.230 0.190 0.031 0.582 50 T N 4.555 119.057 114.554 -0.087 0.000 4.750 50 T HA -0.179 4.151 4.350 -0.033 0.000 0.216 50 T C 0.038 174.730 174.700 -0.013 0.000 0.791 50 T CA 1.684 63.760 62.100 -0.041 0.000 1.057 50 T CB -1.358 67.485 68.868 -0.043 0.000 1.433 50 T HN 0.387 8.547 8.240 -0.133 0.000 1.019 51 E N 3.190 123.391 120.200 0.003 0.000 2.170 51 E HA -0.062 4.297 4.350 0.015 0.000 0.191 51 E C 0.070 176.676 176.600 0.011 0.000 0.981 51 E CA 1.459 57.867 56.400 0.013 0.000 0.830 51 E CB 0.486 30.197 29.700 0.018 0.000 0.775 51 E HN 0.568 8.865 8.360 0.002 0.065 0.470 52 R N 0.149 120.654 120.500 0.009 0.000 2.797 52 R HA 0.139 4.486 4.340 0.011 0.000 0.274 52 R C -1.462 174.841 176.300 0.006 0.000 1.652 52 R CA -0.308 55.799 56.100 0.011 0.000 1.175 52 R CB 0.520 30.830 30.300 0.017 0.000 1.283 52 R HN -0.182 8.091 8.270 0.006 0.000 0.513 53 Q N 2.463 122.264 119.800 0.002 0.000 2.380 53 Q HA -0.344 3.994 4.340 -0.005 0.000 0.259 53 Q C 0.560 176.560 176.000 -0.001 0.000 1.220 53 Q CA 0.776 56.578 55.803 -0.001 0.000 0.896 53 Q CB -1.312 27.427 28.738 0.002 0.000 1.006 53 Q HN 0.390 8.662 8.270 0.003 0.000 0.302 54 A N 2.559 125.376 122.820 -0.006 0.000 1.933 54 A HA -0.330 3.989 4.320 -0.001 0.000 0.218 54 A C 0.450 178.031 177.584 -0.004 0.000 1.175 54 A CA 0.857 52.891 52.037 -0.005 0.000 0.628 54 A CB 0.317 19.310 19.000 -0.012 0.000 0.814 54 A HN 0.377 8.521 8.150 -0.010 0.000 0.444 55 N N 0.000 118.696 118.700 -0.006 0.000 1.763 55 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 55 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 55 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 55 N HN 0.000 8.366 8.380 -0.008 0.009 0.667