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 2ksl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEPDEIcRAR MTHKEFNYKS NVcNGcGDQV AAcEAEcFRN DVYTAcHEAQ DATA SEQUENCE K 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 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 E N 2.110 122.302 120.200 -0.015 0.000 2.299 2 E HA 0.587 4.928 4.350 -0.015 0.000 0.265 2 E C -2.654 173.934 176.600 -0.021 0.000 0.911 2 E CA -1.746 54.644 56.400 -0.017 0.000 0.789 2 E CB 0.616 30.306 29.700 -0.017 0.000 1.246 2 E HN 0.155 8.506 8.360 -0.016 0.000 0.427 3 P HA 0.035 4.439 4.420 -0.026 0.000 0.272 3 P C -0.960 176.319 177.300 -0.035 0.000 1.230 3 P CA -0.526 62.557 63.100 -0.027 0.000 0.788 3 P CB 0.770 32.455 31.700 -0.025 0.000 0.949 4 D N -1.374 119.000 120.400 -0.043 0.000 2.491 4 D HA -0.018 4.588 4.640 -0.056 0.000 0.228 4 D C 0.362 176.628 176.300 -0.057 0.000 1.183 4 D CA -0.153 53.811 54.000 -0.058 0.000 0.827 4 D CB -0.378 40.372 40.800 -0.082 0.000 0.989 4 D HN 0.183 8.529 8.370 -0.040 0.000 0.494 5 E N -0.465 119.706 120.200 -0.047 0.000 2.204 5 E HA -0.224 4.091 4.350 -0.059 0.000 0.194 5 E C 1.683 178.253 176.600 -0.050 0.000 0.989 5 E CA 2.329 58.698 56.400 -0.051 0.000 0.824 5 E CB -0.156 29.517 29.700 -0.045 0.000 0.756 5 E HN 0.230 8.476 8.360 -0.041 0.089 0.477 6 I N -1.868 118.678 120.570 -0.042 0.000 2.361 6 I HA -0.306 3.843 4.170 -0.035 0.000 0.251 6 I C 1.796 177.893 176.117 -0.032 0.000 1.133 6 I CA 2.556 63.835 61.300 -0.035 0.000 1.413 6 I CB -1.360 36.623 38.000 -0.028 0.000 1.073 6 I HN 0.090 8.251 8.210 -0.040 0.025 0.424 7 c N -1.699 116.878 118.600 -0.039 0.000 2.425 7 c HA -0.422 4.138 4.570 -0.017 0.000 0.277 7 c C 1.652 175.743 174.090 0.002 0.000 1.280 7 c CA 3.253 59.563 56.329 -0.031 0.000 1.744 7 c CB -1.613 40.846 42.510 -0.086 0.000 1.989 7 c HN 0.495 8.583 8.230 -0.049 0.113 0.491 8 R N -1.158 119.332 120.500 -0.017 0.000 2.090 8 R HA -0.197 4.189 4.340 0.076 0.000 0.228 8 R C 1.230 177.496 176.300 -0.056 0.000 1.110 8 R CA 1.936 58.024 56.100 -0.019 0.000 0.973 8 R CB -1.191 29.040 30.300 -0.114 0.000 0.869 8 R HN -0.076 8.064 8.270 -0.041 0.106 0.440 9 A N -3.021 119.762 122.820 -0.061 0.000 2.016 9 A HA -0.080 4.177 4.320 -0.104 0.000 0.217 9 A C 0.940 178.496 177.584 -0.046 0.000 1.162 9 A CA 1.628 53.623 52.037 -0.070 0.000 0.662 9 A CB -0.081 18.885 19.000 -0.058 0.000 0.812 9 A HN -0.515 7.516 8.150 -0.053 0.086 0.450 10 R N -2.422 118.066 120.500 -0.020 0.000 2.115 10 R HA -0.138 4.196 4.340 -0.011 0.000 0.226 10 R C 0.575 176.881 176.300 0.010 0.000 1.100 10 R CA 1.443 57.541 56.100 -0.004 0.000 0.980 10 R CB 0.734 31.038 30.300 0.007 0.000 0.875 10 R HN -0.304 7.826 8.270 -0.017 0.129 0.445 11 M N -2.707 116.910 119.600 0.029 0.000 2.613 11 M HA 0.341 4.848 4.480 0.046 0.000 0.301 11 M C -1.470 174.838 176.300 0.012 0.000 1.205 11 M CA -0.977 54.356 55.300 0.055 0.000 0.950 11 M CB 1.870 34.556 32.600 0.142 0.000 1.585 11 M HN -0.625 7.665 8.290 0.031 0.019 0.490 12 T N -5.169 109.403 114.554 0.029 0.000 2.847 12 T HA 0.266 4.562 4.350 -0.090 0.000 0.279 12 T C 1.024 175.757 174.700 0.054 0.000 0.984 12 T CA -1.902 60.195 62.100 -0.005 0.000 0.988 12 T CB 2.318 71.204 68.868 0.031 0.000 1.040 12 T HN -0.089 8.184 8.240 0.054 0.000 0.528 13 H N 1.811 120.932 119.070 0.086 0.000 2.319 13 H HA -0.361 4.266 4.556 0.117 0.000 0.297 13 H C 2.324 177.752 175.328 0.166 0.000 1.097 13 H CA 4.745 60.860 56.048 0.112 0.000 1.285 13 H CB 0.116 29.918 29.762 0.067 0.000 1.368 13 H HN 0.514 8.779 8.280 -0.026 0.000 0.495 14 K N -1.487 119.060 120.400 0.245 0.000 2.097 14 K HA -0.361 4.067 4.320 0.181 0.000 0.206 14 K C 2.203 178.911 176.600 0.179 0.000 1.049 14 K CA 2.988 59.382 56.287 0.179 0.000 0.933 14 K CB -0.360 32.208 32.500 0.114 0.000 0.717 14 K HN 0.103 8.484 8.250 0.219 0.000 0.442 15 E N -0.234 120.064 120.200 0.164 0.000 2.031 15 E HA -0.333 4.081 4.350 0.107 0.000 0.193 15 E C 1.855 178.573 176.600 0.198 0.000 0.994 15 E CA 2.905 59.396 56.400 0.152 0.000 0.800 15 E CB -0.404 29.373 29.700 0.130 0.000 0.752 15 E HN -0.767 7.582 8.360 0.150 0.101 0.447 16 F N -0.407 119.618 119.950 0.125 0.000 2.202 16 F HA -0.309 4.347 4.527 0.216 0.000 0.301 16 F C 1.605 177.454 175.800 0.083 0.000 1.082 16 F CA 3.385 61.476 58.000 0.151 0.000 1.313 16 F CB 0.074 39.177 39.000 0.171 0.000 1.024 16 F HN -0.168 8.365 8.300 0.389 0.000 0.495 17 N N -1.136 117.638 118.700 0.124 0.000 2.171 17 N HA -0.349 4.332 4.740 -0.099 0.000 0.184 17 N C 1.716 177.181 175.510 -0.075 0.000 1.021 17 N CA 2.783 55.836 53.050 0.006 0.000 0.854 17 N CB -0.085 38.478 38.487 0.127 0.000 0.994 17 N HN -0.538 7.896 8.380 0.283 0.115 0.426 18 Y N 1.783 122.014 120.300 -0.114 0.000 2.133 18 Y HA -0.408 4.095 4.550 -0.078 0.000 0.287 18 Y C 1.544 177.306 175.900 -0.230 0.000 1.134 18 Y CA 4.169 62.201 58.100 -0.114 0.000 1.133 18 Y CB 0.351 38.783 38.460 -0.047 0.000 0.987 18 Y HN -0.072 8.232 8.280 0.177 0.082 0.502 19 K N -1.851 118.387 120.400 -0.270 0.000 2.009 19 K HA -0.390 3.588 4.320 -0.570 0.000 0.210 19 K C 2.876 178.909 176.600 -0.946 0.000 1.049 19 K CA 2.284 58.065 56.287 -0.844 0.000 0.929 19 K CB -0.994 30.463 32.500 -1.738 0.000 0.714 19 K HN 0.185 8.394 8.250 -0.069 0.000 0.440 20 S N -0.562 114.654 115.700 -0.806 0.000 2.370 20 S HA -0.325 3.877 4.470 -0.446 0.000 0.226 20 S C 1.937 176.322 174.600 -0.358 0.000 1.033 20 S CA 3.541 61.413 58.200 -0.548 0.000 1.011 20 S CB -0.445 62.357 63.200 -0.664 0.000 0.852 20 S HN -0.252 7.582 8.310 -0.793 0.000 0.457 21 N N 1.469 119.965 118.700 -0.339 0.000 2.069 21 N HA -0.235 4.396 4.740 -0.181 0.000 0.191 21 N C 2.301 177.672 175.510 -0.232 0.000 1.031 21 N CA 2.710 55.612 53.050 -0.246 0.000 0.852 21 N CB -0.312 38.031 38.487 -0.240 0.000 1.018 21 N HN -0.330 7.740 8.380 -0.374 0.086 0.423 22 V N -0.491 119.246 119.914 -0.295 0.000 2.427 22 V HA -0.388 3.639 4.120 -0.154 0.000 0.248 22 V C 1.525 177.597 176.094 -0.035 0.000 1.051 22 V CA 3.412 65.624 62.300 -0.146 0.000 1.048 22 V CB -0.649 31.167 31.823 -0.012 0.000 0.666 22 V HN -0.351 7.585 8.190 -0.423 0.000 0.456 23 c N -0.289 118.235 118.600 -0.127 0.000 2.398 23 c HA -0.340 4.248 4.570 0.031 0.000 0.276 23 c C 2.353 176.428 174.090 -0.025 0.000 1.222 23 c CA 4.084 60.371 56.329 -0.069 0.000 1.746 23 c CB -2.009 40.420 42.510 -0.135 0.000 2.039 23 c HN 0.201 8.182 8.230 -0.276 0.083 0.470 24 N N -2.127 116.537 118.700 -0.061 0.000 2.443 24 N HA -0.227 4.500 4.740 -0.023 0.000 0.184 24 N C 1.059 176.553 175.510 -0.027 0.000 1.037 24 N CA 2.197 55.223 53.050 -0.039 0.000 0.896 24 N CB 0.005 38.460 38.487 -0.052 0.000 0.959 24 N HN -0.358 7.960 8.380 -0.104 0.000 0.442 25 G N -2.793 105.989 108.800 -0.030 0.000 2.492 25 G HA2 -0.014 3.929 3.960 -0.029 0.000 0.214 25 G HA3 -0.014 3.921 3.960 -0.041 0.000 0.214 25 G C 0.714 175.613 174.900 -0.001 0.000 1.147 25 G CA 0.657 45.742 45.100 -0.025 0.000 0.809 25 G HN -0.422 7.638 8.290 -0.038 0.207 0.533 26 c N 1.417 120.035 118.600 0.031 0.000 2.398 26 c HA -0.339 4.256 4.570 0.042 0.000 0.282 26 c C 0.368 174.477 174.090 0.031 0.000 1.275 26 c CA 1.670 58.030 56.329 0.052 0.000 1.797 26 c CB -1.623 40.954 42.510 0.111 0.000 1.991 26 c HN -0.465 7.694 8.230 0.042 0.097 0.505 27 G N -0.852 107.961 108.800 0.021 0.000 2.217 27 G HA2 -0.125 3.839 3.960 0.006 0.000 0.173 27 G HA3 -0.125 3.845 3.960 0.016 0.000 0.173 27 G C -1.520 173.389 174.900 0.015 0.000 1.324 27 G CA -0.243 44.865 45.100 0.014 0.000 1.225 27 G HN -0.766 7.502 8.290 0.018 0.033 0.494 28 D N 3.114 123.523 120.400 0.015 0.000 2.434 28 D HA 0.149 4.797 4.640 0.012 0.000 0.232 28 D C -0.112 176.200 176.300 0.020 0.000 1.166 28 D CA 0.446 54.455 54.000 0.015 0.000 0.830 28 D CB -0.328 40.478 40.800 0.011 0.000 0.960 28 D HN 0.296 8.675 8.370 0.015 0.000 0.497 29 Q N -1.087 118.730 119.800 0.029 0.000 2.186 29 Q HA 0.241 4.599 4.340 0.030 0.000 0.241 29 Q C 0.665 176.690 176.000 0.041 0.000 0.849 29 Q CA -0.479 55.346 55.803 0.036 0.000 1.053 29 Q CB 0.320 29.087 28.738 0.047 0.000 1.146 29 Q HN 0.095 8.277 8.270 0.031 0.106 0.475 30 V N 1.363 121.296 119.914 0.032 0.000 2.252 30 V HA -0.539 3.602 4.120 0.034 0.000 0.249 30 V C 1.530 177.643 176.094 0.031 0.000 1.056 30 V CA 4.457 66.775 62.300 0.030 0.000 1.022 30 V CB -0.561 31.272 31.823 0.018 0.000 0.641 30 V HN 0.072 8.197 8.190 0.025 0.080 0.445 31 A N -0.994 121.840 122.820 0.023 0.000 1.917 31 A HA -0.338 3.990 4.320 0.013 0.000 0.219 31 A C 1.743 179.335 177.584 0.013 0.000 1.182 31 A CA 3.178 55.224 52.037 0.016 0.000 0.633 31 A CB -0.847 18.161 19.000 0.013 0.000 0.819 31 A HN 0.219 8.382 8.150 0.022 0.000 0.448 32 A N -3.084 119.751 122.820 0.025 0.000 1.930 32 A HA -0.201 4.130 4.320 0.018 0.000 0.217 32 A C 1.697 179.308 177.584 0.045 0.000 1.175 32 A CA 2.620 54.676 52.037 0.031 0.000 0.627 32 A CB -0.938 18.087 19.000 0.041 0.000 0.815 32 A HN -0.638 7.443 8.150 0.029 0.087 0.443 33 c N -0.738 117.901 118.600 0.066 0.000 2.413 33 c HA -0.281 4.526 4.570 0.155 -0.144 0.276 33 c C 1.523 175.648 174.090 0.058 0.000 1.248 33 c CA 2.087 58.475 56.329 0.098 0.000 1.742 33 c CB -1.416 41.144 42.510 0.084 0.000 2.017 33 c HN 0.116 8.289 8.230 0.060 0.093 0.481 34 E N -2.461 117.730 120.200 -0.015 0.000 2.474 34 E HA -0.061 3.978 4.350 -0.519 0.000 0.194 34 E C 2.457 178.945 176.600 -0.187 0.000 1.041 34 E CA 1.181 57.451 56.400 -0.216 0.000 0.874 34 E CB -0.483 29.139 29.700 -0.130 0.000 0.914 34 E HN -0.303 8.057 8.360 0.013 0.008 0.498 35 A N 2.136 124.907 122.820 -0.080 0.000 1.892 35 A HA -0.251 4.035 4.320 -0.056 0.000 0.218 35 A C 0.970 178.509 177.584 -0.075 0.000 1.188 35 A CA 2.684 54.687 52.037 -0.057 0.000 0.631 35 A CB -0.366 18.624 19.000 -0.018 0.000 0.822 35 A HN -0.156 7.782 8.150 -0.039 0.189 0.447 36 E N -5.887 114.270 120.200 -0.071 0.000 2.499 36 E HA 0.194 4.509 4.350 -0.059 0.000 0.207 36 E C -1.511 175.018 176.600 -0.118 0.000 1.034 36 E CA -1.330 55.033 56.400 -0.062 0.000 1.098 36 E CB -0.200 29.497 29.700 -0.005 0.000 1.148 36 E HN -0.227 8.101 8.360 -0.053 0.000 0.447 37 c N -1.754 116.682 118.600 -0.273 0.000 4.209 37 c HA -0.279 3.779 4.570 -0.854 0.000 0.305 37 c C -0.278 173.547 174.090 -0.440 0.000 1.339 37 c CA 0.215 56.238 56.329 -0.510 0.000 2.062 37 c CB -3.144 39.207 42.510 -0.264 0.000 1.307 37 c HN 0.121 7.991 8.230 -0.271 0.198 0.706 38 F N -7.290 112.610 119.950 -0.084 0.000 3.034 38 F HA -0.400 4.090 4.527 -0.300 -0.143 0.286 38 F C 0.094 175.955 175.800 0.102 0.000 0.804 38 F CA 0.458 58.369 58.000 -0.148 0.000 1.161 38 F CB -2.430 36.410 39.000 -0.267 0.000 1.317 38 F HN -0.169 7.877 8.300 -0.423 0.000 0.453 39 R N 0.898 121.499 120.500 0.168 0.000 2.860 39 R HA 0.166 4.623 4.340 0.194 0.000 0.282 39 R C -1.475 174.893 176.300 0.113 0.000 1.408 39 R CA -1.035 55.152 56.100 0.145 0.000 1.636 39 R CB 0.080 30.426 30.300 0.076 0.000 1.187 39 R HN -0.654 7.471 8.270 0.057 0.179 0.611 40 N N -1.084 117.711 118.700 0.158 0.000 2.825 40 N HA 0.174 4.960 4.740 0.078 0.000 0.253 40 N C -1.527 174.052 175.510 0.115 0.000 1.426 40 N CA -1.168 51.949 53.050 0.113 0.000 0.851 40 N CB 2.373 40.920 38.487 0.100 0.000 1.470 40 N HN -0.605 7.920 8.380 0.241 0.000 0.517 41 D N 0.489 120.933 120.400 0.075 0.000 2.178 41 D HA -0.213 4.454 4.640 0.043 0.000 0.201 41 D C 1.648 177.989 176.300 0.068 0.000 0.980 41 D CA 2.920 56.954 54.000 0.055 0.000 0.842 41 D CB 0.013 40.835 40.800 0.038 0.000 0.948 41 D HN 0.581 8.989 8.370 0.062 0.000 0.472 42 V N -0.621 119.347 119.914 0.091 0.000 2.252 42 V HA -0.531 3.634 4.120 0.074 0.000 0.249 42 V C 1.673 177.860 176.094 0.156 0.000 1.056 42 V CA 4.608 66.971 62.300 0.104 0.000 1.022 42 V CB 0.193 32.079 31.823 0.105 0.000 0.641 42 V HN -0.461 7.765 8.190 0.089 0.017 0.445 43 Y N -0.437 119.901 120.300 0.063 0.000 2.243 43 Y HA -0.331 4.263 4.550 0.075 0.000 0.293 43 Y C 1.638 177.589 175.900 0.084 0.000 1.124 43 Y CA 2.755 60.902 58.100 0.080 0.000 1.159 43 Y CB 0.161 38.686 38.460 0.109 0.000 1.008 43 Y HN 0.360 9.191 8.280 0.286 -0.379 0.527 44 T N 2.009 116.521 114.554 -0.070 0.000 2.803 44 T HA -0.483 3.670 4.350 -0.329 0.000 0.269 44 T C 1.885 176.525 174.700 -0.101 0.000 1.052 44 T CA 5.507 67.512 62.100 -0.158 0.000 1.136 44 T CB -0.323 68.522 68.868 -0.039 0.000 0.864 44 T HN 0.168 8.469 8.240 0.101 0.000 0.467 45 A N 1.440 124.238 122.820 -0.038 0.000 1.855 45 A HA -0.225 4.083 4.320 -0.020 0.000 0.213 45 A C 1.449 179.018 177.584 -0.026 0.000 1.195 45 A CA 3.095 55.121 52.037 -0.019 0.000 0.610 45 A CB -0.634 18.369 19.000 0.006 0.000 0.837 45 A HN 0.176 8.205 8.150 -0.004 0.119 0.444 46 c N -2.109 116.485 118.600 -0.011 0.000 2.436 46 c HA -0.403 4.161 4.570 -0.009 0.000 0.277 46 c C 2.328 176.386 174.090 -0.052 0.000 1.241 46 c CA 4.164 60.490 56.329 -0.006 0.000 1.721 46 c CB -2.393 40.150 42.510 0.056 0.000 2.043 46 c HN -0.440 7.798 8.230 0.014 0.000 0.472 47 H N 0.274 119.198 119.070 -0.243 0.000 2.319 47 H HA -0.342 4.096 4.556 -0.196 0.000 0.297 47 H C 2.565 177.785 175.328 -0.180 0.000 1.097 47 H CA 3.880 59.745 56.048 -0.305 0.000 1.285 47 H CB -0.175 29.149 29.762 -0.729 0.000 1.368 47 H HN 0.461 8.548 8.280 -0.145 0.106 0.495 48 E N -2.785 117.405 120.200 -0.016 0.000 2.204 48 E HA -0.187 4.179 4.350 0.027 0.000 0.195 48 E C 0.196 176.763 176.600 -0.055 0.000 0.990 48 E CA 1.762 58.155 56.400 -0.011 0.000 0.821 48 E CB -0.135 29.563 29.700 -0.004 0.000 0.750 48 E HN -0.588 7.756 8.360 -0.028 0.000 0.477 49 A N -2.757 120.025 122.820 -0.063 0.000 2.415 49 A HA 0.135 4.427 4.320 -0.047 0.000 0.248 49 A C -0.486 177.051 177.584 -0.078 0.000 1.299 49 A CA -0.296 51.708 52.037 -0.056 0.000 0.899 49 A CB 0.357 19.336 19.000 -0.035 0.000 0.997 49 A HN -0.687 7.275 8.150 -0.061 0.151 0.506 50 Q N -0.355 119.367 119.800 -0.130 0.000 2.348 50 Q HA 0.145 4.422 4.340 -0.104 0.000 0.265 50 Q C -0.849 175.061 176.000 -0.151 0.000 0.998 50 Q CA -1.191 54.522 55.803 -0.149 0.000 0.831 50 Q CB 1.640 30.251 28.738 -0.211 0.000 1.251 50 Q HN -0.591 7.386 8.270 -0.161 0.196 0.456 51 K N 0.000 120.341 120.400 -0.099 0.000 2.780 51 K HA 0.000 4.274 4.320 -0.077 0.000 0.191 51 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 51 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 51 K HN 0.000 8.201 8.250 -0.082 0.000 0.543