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 1p7j_1_D DATA FIRST_RESID 6 DATA SEQUENCE TAFSSEQLAR LKREFNENRY LTERRRQQLS SELGLNEAQI KIWFQNERAK DATA SEQUENCE IKK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.520 174.700 -0.299 0.000 1.109 6 T CA 0.000 61.881 62.100 -0.366 0.000 1.349 6 T CB 0.000 68.572 68.868 -0.493 0.000 0.612 7 A N 2.645 125.270 122.820 -0.325 0.000 2.985 7 A HA 0.692 5.011 4.320 -0.002 0.000 0.303 7 A C -0.101 177.480 177.584 -0.006 0.000 1.048 7 A CA -0.518 51.439 52.037 -0.133 0.000 1.016 7 A CB -0.597 18.369 19.000 -0.056 0.000 1.118 7 A HN 0.642 nan 8.150 nan 0.000 0.529 8 F N 1.680 121.613 119.950 -0.027 0.000 2.429 8 F HA 0.259 4.785 4.527 -0.001 0.000 0.348 8 F C 1.483 177.253 175.800 -0.051 0.000 1.109 8 F CA -0.291 57.675 58.000 -0.058 0.000 1.232 8 F CB 1.185 40.123 39.000 -0.104 0.000 1.157 8 F HN 0.467 nan 8.300 nan 0.000 0.564 9 S N 0.804 116.590 115.700 0.144 0.000 2.624 9 S HA 0.037 4.506 4.470 -0.002 0.000 0.263 9 S C 1.184 175.800 174.600 0.027 0.000 1.287 9 S CA -0.319 57.915 58.200 0.056 0.000 0.990 9 S CB 1.533 64.745 63.200 0.021 0.000 0.950 9 S HN 0.738 nan 8.310 nan 0.000 0.561 10 S N 0.562 116.269 115.700 0.011 0.000 2.359 10 S HA -0.216 4.253 4.470 -0.002 0.000 0.224 10 S C 1.634 176.215 174.600 -0.031 0.000 1.035 10 S CA 1.858 60.057 58.200 -0.003 0.000 1.018 10 S CB -0.902 62.297 63.200 -0.001 0.000 0.876 10 S HN 0.791 nan 8.310 nan 0.000 0.448 11 E N 0.480 120.657 120.200 -0.037 0.000 2.051 11 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 11 E C 2.536 179.073 176.600 -0.104 0.000 0.991 11 E CA 1.547 57.912 56.400 -0.057 0.000 0.799 11 E CB -0.259 29.413 29.700 -0.046 0.000 0.748 11 E HN 0.670 nan 8.360 nan 0.000 0.449 12 Q N 0.377 120.100 119.800 -0.129 0.000 2.045 12 Q HA -0.219 4.120 4.340 -0.002 0.000 0.206 12 Q C 2.368 178.155 176.000 -0.354 0.000 0.991 12 Q CA 1.326 56.979 55.803 -0.250 0.000 0.851 12 Q CB -0.255 28.314 28.738 -0.282 0.000 0.911 12 Q HN 0.180 nan 8.270 nan 0.000 0.418 13 L N 0.704 121.768 121.223 -0.264 0.000 2.017 13 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 13 L C 2.229 178.962 176.870 -0.227 0.000 1.073 13 L CA 2.178 56.852 54.840 -0.277 0.000 0.745 13 L CB -0.915 41.109 42.059 -0.059 0.000 0.894 13 L HN 0.176 nan 8.230 nan 0.000 0.432 14 A N -0.590 122.154 122.820 -0.127 0.000 1.948 14 A HA -0.290 4.029 4.320 -0.002 0.000 0.220 14 A C 2.443 179.965 177.584 -0.104 0.000 1.177 14 A CA 2.033 54.021 52.037 -0.082 0.000 0.636 14 A CB -0.625 18.345 19.000 -0.049 0.000 0.815 14 A HN 0.485 nan 8.150 nan 0.000 0.449 15 R N -0.124 120.288 120.500 -0.148 0.000 2.073 15 R HA 0.081 4.420 4.340 -0.002 0.000 0.229 15 R C 1.896 178.096 176.300 -0.167 0.000 1.120 15 R CA 1.391 57.414 56.100 -0.128 0.000 0.967 15 R CB -0.806 29.418 30.300 -0.127 0.000 0.862 15 R HN 0.501 nan 8.270 nan 0.000 0.436 16 L N 0.344 121.348 121.223 -0.365 0.000 2.042 16 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 16 L C 2.299 178.983 176.870 -0.311 0.000 1.076 16 L CA 1.741 56.242 54.840 -0.565 0.000 0.749 16 L CB -0.357 40.841 42.059 -1.436 0.000 0.893 16 L HN 0.198 nan 8.230 nan 0.000 0.432 17 K N -0.517 119.781 120.400 -0.170 0.000 2.155 17 K HA -0.168 4.151 4.320 -0.002 0.000 0.203 17 K C 2.232 178.915 176.600 0.138 0.000 1.052 17 K CA 0.864 57.214 56.287 0.105 0.000 0.948 17 K CB -0.084 32.468 32.500 0.087 0.000 0.728 17 K HN 0.169 nan 8.250 nan 0.000 0.448 18 R N 1.267 121.804 120.500 0.062 0.000 2.081 18 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 18 R C 1.874 178.245 176.300 0.119 0.000 1.131 18 R CA 1.391 57.536 56.100 0.074 0.000 0.960 18 R CB 0.124 30.443 30.300 0.031 0.000 0.856 18 R HN 0.089 nan 8.270 nan 0.000 0.436 19 E N 0.064 120.351 120.200 0.145 0.000 2.051 19 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 19 E C 1.747 178.542 176.600 0.324 0.000 0.991 19 E CA 1.106 57.648 56.400 0.236 0.000 0.799 19 E CB -0.432 29.469 29.700 0.336 0.000 0.748 19 E HN 0.323 nan 8.360 nan 0.000 0.449 20 F N 2.675 122.713 119.950 0.147 0.000 2.126 20 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 20 F C 1.803 177.645 175.800 0.070 0.000 1.096 20 F CA 1.326 59.369 58.000 0.071 0.000 1.255 20 F CB -0.067 38.889 39.000 -0.073 0.000 0.997 20 F HN -0.031 nan 8.300 nan 0.000 0.479 21 N N 0.339 119.146 118.700 0.178 0.000 2.459 21 N HA -0.106 4.633 4.740 -0.002 0.000 0.181 21 N C 1.633 177.150 175.510 0.011 0.000 1.046 21 N CA 1.015 54.101 53.050 0.060 0.000 0.904 21 N CB -0.234 38.324 38.487 0.118 0.000 0.964 21 N HN 0.548 nan 8.380 nan 0.000 0.444 22 E N 0.084 120.312 120.200 0.046 0.000 2.051 22 E HA -0.011 4.338 4.350 -0.002 0.000 0.189 22 E C 0.236 176.846 176.600 0.017 0.000 0.979 22 E CA 0.621 57.043 56.400 0.037 0.000 0.803 22 E CB 0.143 29.879 29.700 0.060 0.000 0.761 22 E HN 0.108 nan 8.360 nan 0.000 0.451 23 N N -0.400 118.317 118.700 0.027 0.000 2.478 23 N HA 0.071 4.810 4.740 -0.002 0.000 0.291 23 N C 0.028 175.514 175.510 -0.041 0.000 1.090 23 N CA -0.256 52.807 53.050 0.021 0.000 0.911 23 N CB 1.083 39.621 38.487 0.085 0.000 1.546 23 N HN -0.186 nan 8.380 nan 0.000 0.500 24 R N 1.765 122.098 120.500 -0.279 0.000 2.189 24 R HA 0.024 4.363 4.340 -0.002 0.000 0.223 24 R C -0.189 175.880 176.300 -0.385 0.000 1.092 24 R CA 0.950 56.650 56.100 -0.666 0.000 0.989 24 R CB -0.392 29.408 30.300 -0.834 0.000 0.876 24 R HN 0.527 nan 8.270 nan 0.000 0.457 25 Y N -0.306 120.042 120.300 0.080 0.000 2.387 25 Y HA 0.423 4.973 4.550 -0.001 0.000 0.336 25 Y C -0.014 175.853 175.900 -0.055 0.000 1.067 25 Y CA -1.250 56.884 58.100 0.056 0.000 1.114 25 Y CB 1.316 39.782 38.460 0.010 0.000 1.208 25 Y HN -0.217 nan 8.280 nan 0.000 0.458 26 L N 3.612 124.792 121.223 -0.072 0.000 2.343 26 L HA 0.505 4.844 4.340 -0.002 0.000 0.278 26 L C 0.049 176.843 176.870 -0.126 0.000 0.996 26 L CA -0.492 54.170 54.840 -0.297 0.000 0.831 26 L CB 1.151 42.689 42.059 -0.869 0.000 1.232 26 L HN 0.788 nan 8.230 nan 0.000 0.413 27 T N 0.119 114.627 114.554 -0.077 0.000 2.828 27 T HA 0.251 4.600 4.350 -0.002 0.000 0.290 27 T C 0.922 175.588 174.700 -0.056 0.000 1.019 27 T CA -0.253 61.821 62.100 -0.043 0.000 1.031 27 T CB 0.747 69.599 68.868 -0.027 0.000 1.001 27 T HN 0.714 nan 8.240 nan 0.000 0.531 28 E N 0.850 121.030 120.200 -0.034 0.000 2.077 28 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 28 E C 2.947 179.529 176.600 -0.029 0.000 0.989 28 E CA 1.388 57.771 56.400 -0.028 0.000 0.800 28 E CB -0.350 29.341 29.700 -0.014 0.000 0.746 28 E HN 0.737 nan 8.360 nan 0.000 0.452 29 R N 1.565 122.050 120.500 -0.025 0.000 2.083 29 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 29 R C 2.028 178.311 176.300 -0.028 0.000 1.137 29 R CA 2.002 58.089 56.100 -0.021 0.000 0.951 29 R CB -1.266 29.024 30.300 -0.016 0.000 0.851 29 R HN 0.122 nan 8.270 nan 0.000 0.434 30 R N -0.078 120.399 120.500 -0.038 0.000 2.092 30 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 30 R C 2.600 178.865 176.300 -0.059 0.000 1.119 30 R CA 1.653 57.727 56.100 -0.044 0.000 0.970 30 R CB -0.277 29.992 30.300 -0.052 0.000 0.864 30 R HN 0.540 nan 8.270 nan 0.000 0.440 31 R N 0.330 120.783 120.500 -0.078 0.000 2.075 31 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 31 R C 2.088 178.366 176.300 -0.038 0.000 1.126 31 R CA 1.868 57.923 56.100 -0.075 0.000 0.963 31 R CB -0.059 30.195 30.300 -0.077 0.000 0.858 31 R HN 0.367 nan 8.270 nan 0.000 0.435 32 Q N -0.187 119.596 119.800 -0.028 0.000 2.020 32 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 32 Q C 2.590 178.579 176.000 -0.018 0.000 0.982 32 Q CA 2.535 58.328 55.803 -0.017 0.000 0.838 32 Q CB -0.331 28.399 28.738 -0.013 0.000 0.899 32 Q HN 0.560 nan 8.270 nan 0.000 0.423 33 Q N 1.041 120.829 119.800 -0.020 0.000 2.061 33 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 33 Q C 1.966 177.953 176.000 -0.022 0.000 0.984 33 Q CA 1.742 57.534 55.803 -0.018 0.000 0.846 33 Q CB -1.093 27.635 28.738 -0.016 0.000 0.902 33 Q HN 0.461 nan 8.270 nan 0.000 0.421 34 L N 0.440 121.648 121.223 -0.026 0.000 2.083 34 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 34 L C 2.923 179.769 176.870 -0.040 0.000 1.083 34 L CA 1.489 56.310 54.840 -0.032 0.000 0.752 34 L CB -0.400 41.645 42.059 -0.023 0.000 0.899 34 L HN 0.576 nan 8.230 nan 0.000 0.433 35 S N -0.794 114.888 115.700 -0.029 0.000 2.359 35 S HA -0.256 4.213 4.470 -0.002 0.000 0.224 35 S C 2.321 176.908 174.600 -0.023 0.000 1.035 35 S CA 1.994 60.180 58.200 -0.024 0.000 1.018 35 S CB -0.228 62.967 63.200 -0.008 0.000 0.876 35 S HN 0.473 nan 8.310 nan 0.000 0.448 36 S N 0.468 116.157 115.700 -0.019 0.000 2.356 36 S HA -0.115 4.354 4.470 -0.002 0.000 0.223 36 S C 1.832 176.419 174.600 -0.021 0.000 1.032 36 S CA 1.692 59.882 58.200 -0.016 0.000 1.005 36 S CB -0.642 62.551 63.200 -0.012 0.000 0.867 36 S HN 0.702 nan 8.310 nan 0.000 0.449 37 E N 0.285 120.469 120.200 -0.027 0.000 2.072 37 E HA -0.005 4.344 4.350 -0.002 0.000 0.191 37 E C 1.885 178.460 176.600 -0.042 0.000 0.985 37 E CA 1.240 57.622 56.400 -0.031 0.000 0.801 37 E CB -0.138 29.543 29.700 -0.031 0.000 0.750 37 E HN 0.511 nan 8.360 nan 0.000 0.452 38 L N -0.587 120.602 121.223 -0.057 0.000 2.567 38 L HA 0.186 4.525 4.340 -0.002 0.000 0.225 38 L C 1.168 178.001 176.870 -0.061 0.000 1.119 38 L CA 0.220 55.012 54.840 -0.080 0.000 0.871 38 L CB -0.006 41.971 42.059 -0.136 0.000 1.036 38 L HN 0.240 nan 8.230 nan 0.000 0.459 39 G N 1.528 110.305 108.800 -0.038 0.000 2.273 39 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.280 39 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.280 39 G C -0.125 174.770 174.900 -0.008 0.000 1.047 39 G CA 0.135 45.224 45.100 -0.018 0.000 0.869 39 G HN 0.251 nan 8.290 nan 0.000 0.502 40 L N -0.280 120.932 121.223 -0.018 0.000 2.362 40 L HA 0.421 4.760 4.340 -0.002 0.000 0.271 40 L C 0.602 177.486 176.870 0.025 0.000 1.002 40 L CA -1.214 53.631 54.840 0.008 0.000 0.818 40 L CB 1.594 43.623 42.059 -0.049 0.000 1.298 40 L HN 0.207 nan 8.230 nan 0.000 0.420 41 N N 1.712 120.446 118.700 0.056 0.000 2.454 41 N HA -0.057 4.682 4.740 -0.002 0.000 0.254 41 N C 0.757 176.303 175.510 0.060 0.000 1.228 41 N CA 0.423 53.506 53.050 0.054 0.000 0.900 41 N CB 1.109 39.635 38.487 0.066 0.000 1.089 41 N HN 0.654 nan 8.380 nan 0.000 0.449 42 E N 2.139 122.366 120.200 0.046 0.000 2.153 42 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 42 E C 1.559 178.203 176.600 0.075 0.000 0.988 42 E CA 1.281 57.709 56.400 0.046 0.000 0.811 42 E CB -0.045 29.671 29.700 0.028 0.000 0.746 42 E HN 0.720 nan 8.360 nan 0.000 0.466 43 A N 1.291 124.158 122.820 0.077 0.000 1.908 43 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 43 A C 2.057 179.725 177.584 0.140 0.000 1.181 43 A CA 1.458 53.551 52.037 0.093 0.000 0.627 43 A CB -0.446 18.599 19.000 0.075 0.000 0.818 43 A HN 0.187 nan 8.150 nan 0.000 0.445 44 Q N -0.728 119.170 119.800 0.164 0.000 2.084 44 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 44 Q C 2.058 178.259 176.000 0.335 0.000 0.978 44 Q CA 1.472 57.430 55.803 0.259 0.000 0.844 44 Q CB -0.262 28.663 28.738 0.311 0.000 0.898 44 Q HN 0.761 nan 8.270 nan 0.000 0.426 45 I N 0.540 121.252 120.570 0.236 0.000 2.202 45 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 45 I C 2.503 178.855 176.117 0.393 0.000 1.091 45 I CA 1.024 62.488 61.300 0.273 0.000 1.368 45 I CB -0.289 37.791 38.000 0.134 0.000 1.058 45 I HN 0.160 nan 8.210 nan 0.000 0.410 46 K N 1.158 121.700 120.400 0.235 0.000 2.020 46 K HA -0.266 4.053 4.320 -0.002 0.000 0.212 46 K C 2.193 178.955 176.600 0.269 0.000 1.050 46 K CA 1.982 58.389 56.287 0.200 0.000 0.929 46 K CB -0.206 32.365 32.500 0.118 0.000 0.714 46 K HN 0.109 nan 8.250 nan 0.000 0.443 47 I N 0.248 120.966 120.570 0.247 0.000 2.315 47 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 47 I C 1.945 178.211 176.117 0.249 0.000 1.117 47 I CA 1.193 62.619 61.300 0.209 0.000 1.404 47 I CB -0.249 37.850 38.000 0.165 0.000 1.071 47 I HN 0.410 nan 8.210 nan 0.000 0.419 48 W N 0.110 121.518 121.300 0.180 0.000 2.358 48 W HA -0.272 4.387 4.660 -0.002 0.000 0.303 48 W C 2.137 178.687 176.519 0.052 0.000 1.208 48 W CA 1.677 59.098 57.345 0.128 0.000 1.274 48 W CB -0.456 29.118 29.460 0.191 0.000 1.138 48 W HN 0.122 nan 8.180 nan 0.000 0.515 49 F N 0.733 120.845 119.950 0.269 0.000 2.146 49 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 49 F C 2.595 178.383 175.800 -0.021 0.000 1.096 49 F CA 2.283 60.372 58.000 0.148 0.000 1.275 49 F CB -0.998 38.167 39.000 0.275 0.000 1.008 49 F HN -0.065 nan 8.300 nan 0.000 0.480 50 Q N -0.312 119.598 119.800 0.184 0.000 2.079 50 Q HA -0.188 4.151 4.340 -0.002 0.000 0.200 50 Q C 1.849 177.825 176.000 -0.040 0.000 0.974 50 Q CA 1.430 57.282 55.803 0.081 0.000 0.840 50 Q CB -0.286 28.508 28.738 0.094 0.000 0.898 50 Q HN 0.332 nan 8.270 nan 0.000 0.430 51 N N 0.557 119.184 118.700 -0.121 0.000 2.244 51 N HA -0.147 4.592 4.740 -0.002 0.000 0.183 51 N C 1.490 176.788 175.510 -0.354 0.000 1.016 51 N CA 1.001 53.929 53.050 -0.203 0.000 0.866 51 N CB -0.047 38.315 38.487 -0.208 0.000 0.980 51 N HN 0.212 nan 8.380 nan 0.000 0.430 52 E N 0.966 120.797 120.200 -0.614 0.000 2.107 52 E HA 0.044 4.393 4.350 -0.002 0.000 0.191 52 E C 1.830 178.203 176.600 -0.378 0.000 0.982 52 E CA 0.795 56.676 56.400 -0.866 0.000 0.809 52 E CB 0.159 28.724 29.700 -1.892 0.000 0.756 52 E HN 0.211 nan 8.360 nan 0.000 0.459 53 R N -0.274 120.162 120.500 -0.108 0.000 2.075 53 R HA -0.048 4.291 4.340 -0.002 0.000 0.232 53 R C 2.327 178.614 176.300 -0.021 0.000 1.126 53 R CA 1.092 57.219 56.100 0.044 0.000 0.963 53 R CB -0.378 29.940 30.300 0.030 0.000 0.858 53 R HN 0.197 nan 8.270 nan 0.000 0.435 54 A N 1.668 124.451 122.820 -0.062 0.000 1.908 54 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 54 A C 1.942 179.484 177.584 -0.069 0.000 1.181 54 A CA 1.497 53.501 52.037 -0.054 0.000 0.627 54 A CB -0.298 18.666 19.000 -0.061 0.000 0.818 54 A HN 0.226 nan 8.150 nan 0.000 0.445 55 K N -0.489 119.839 120.400 -0.120 0.000 2.032 55 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 55 K C 1.839 178.399 176.600 -0.065 0.000 1.048 55 K CA 1.567 57.786 56.287 -0.113 0.000 0.927 55 K CB -0.421 31.972 32.500 -0.179 0.000 0.712 55 K HN 0.403 nan 8.250 nan 0.000 0.441 56 I N 1.902 122.446 120.570 -0.044 0.000 2.058 56 I HA -0.311 3.858 4.170 -0.002 0.000 0.235 56 I C 2.834 178.948 176.117 -0.004 0.000 1.053 56 I CA 2.076 63.374 61.300 -0.004 0.000 1.313 56 I CB -1.708 36.315 38.000 0.039 0.000 1.039 56 I HN 0.226 nan 8.210 nan 0.000 0.396 57 K N 1.091 121.491 120.400 0.000 0.000 2.144 57 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 57 K C 1.621 178.219 176.600 -0.004 0.000 1.047 57 K CA 2.304 58.593 56.287 0.004 0.000 0.927 57 K CB -1.615 30.890 32.500 0.008 0.000 0.716 57 K HN 0.597 nan 8.250 nan 0.000 0.454 58 K N 0.000 120.391 120.400 -0.014 0.000 0.000 58 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 58 K CA 0.000 56.277 56.287 -0.017 0.000 0.000 58 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 58 K HN 0.000 nan 8.250 nan 0.000 0.000