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 2jxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATTTLGVKL DDPTRERLKA AAQSIDRTPH WLIKQAIFNY LEKLE 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 M HA 0.000 4.421 4.480 -0.099 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 A N 1.756 124.540 122.820 -0.059 0.000 2.543 2 A HA 0.229 4.537 4.320 -0.020 0.000 0.258 2 A C -0.949 176.625 177.584 -0.018 0.000 1.391 2 A CA -0.347 51.672 52.037 -0.030 0.000 1.066 2 A CB -1.350 17.634 19.000 -0.026 0.000 0.972 2 A HN 0.186 8.289 8.150 -0.078 0.000 0.560 3 T N 1.499 116.043 114.554 -0.017 0.000 2.784 3 T HA -0.125 4.222 4.350 -0.004 0.000 0.291 3 T C 0.011 174.722 174.700 0.018 0.000 0.942 3 T CA 0.488 62.586 62.100 -0.002 0.000 1.161 3 T CB 0.121 68.987 68.868 -0.004 0.000 0.885 3 T HN -0.785 7.306 8.240 -0.027 0.134 0.534 4 T N 4.621 119.186 114.554 0.018 0.000 2.950 4 T HA 0.212 4.587 4.350 0.041 0.000 0.288 4 T C -0.289 174.428 174.700 0.029 0.000 1.035 4 T CA -1.625 60.492 62.100 0.029 0.000 1.028 4 T CB 1.388 70.269 68.868 0.022 0.000 1.109 4 T HN -0.021 8.226 8.240 0.013 0.000 0.514 5 T N 4.524 119.101 114.554 0.038 0.000 2.775 5 T HA 0.126 4.495 4.350 0.031 0.000 0.287 5 T C -0.557 174.158 174.700 0.025 0.000 0.909 5 T CA 0.682 62.803 62.100 0.035 0.000 1.081 5 T CB -0.014 68.882 68.868 0.047 0.000 0.891 5 T HN 0.143 8.409 8.240 0.043 0.000 0.544 6 L N 5.371 126.606 121.223 0.020 0.000 2.322 6 L HA 0.343 4.692 4.340 0.016 0.000 0.269 6 L C 0.641 177.518 176.870 0.013 0.000 1.012 6 L CA -1.296 53.554 54.840 0.016 0.000 0.815 6 L CB 1.393 43.462 42.059 0.016 0.000 1.295 6 L HN 0.156 8.397 8.230 0.019 0.000 0.438 7 G N 1.376 110.182 108.800 0.010 0.000 2.358 7 G HA2 0.183 4.147 3.960 0.007 0.000 0.273 7 G HA3 0.183 4.147 3.960 0.006 0.000 0.273 7 G C -1.268 173.633 174.900 0.003 0.000 1.215 7 G CA -0.209 44.895 45.100 0.007 0.000 0.910 7 G HN 0.197 8.493 8.290 0.011 0.000 0.467 8 V N 1.977 121.891 119.914 -0.001 0.000 3.040 8 V HA 0.026 4.142 4.120 -0.007 0.000 0.312 8 V C -0.561 175.525 176.094 -0.013 0.000 1.115 8 V CA -1.212 61.083 62.300 -0.008 0.000 0.998 8 V CB 3.732 35.548 31.823 -0.011 0.000 1.042 8 V HN -0.012 8.178 8.190 0.000 0.000 0.433 9 K N 3.546 123.933 120.400 -0.021 0.000 2.262 9 K HA 0.355 4.664 4.320 -0.017 0.000 0.282 9 K C -1.185 175.396 176.600 -0.032 0.000 1.066 9 K CA -0.464 55.809 56.287 -0.023 0.000 0.901 9 K CB -0.130 32.355 32.500 -0.024 0.000 1.089 9 K HN 0.092 8.327 8.250 -0.025 0.000 0.476 10 L N 4.072 125.280 121.223 -0.026 0.000 2.431 10 L HA 0.171 4.488 4.340 -0.038 0.000 0.266 10 L C -1.037 175.819 176.870 -0.022 0.000 0.978 10 L CA -0.288 54.534 54.840 -0.029 0.000 0.822 10 L CB 3.224 45.267 42.059 -0.026 0.000 1.310 10 L HN 0.219 8.437 8.230 -0.019 0.000 0.409 11 D N 1.724 122.110 120.400 -0.025 0.000 2.313 11 D HA 0.097 4.727 4.640 -0.016 0.000 0.247 11 D C 0.205 176.496 176.300 -0.016 0.000 1.094 11 D CA -0.250 53.739 54.000 -0.019 0.000 0.925 11 D CB 1.480 42.268 40.800 -0.021 0.000 1.188 11 D HN -0.026 8.325 8.370 -0.031 0.000 0.430 12 D N 0.868 121.261 120.400 -0.011 0.000 2.092 12 D HA -0.236 4.400 4.640 -0.007 0.000 0.193 12 D C -0.024 176.270 176.300 -0.010 0.000 0.994 12 D CA 5.329 59.324 54.000 -0.008 0.000 0.828 12 D CB -1.448 39.349 40.800 -0.006 0.000 0.963 12 D HN 0.456 8.820 8.370 -0.011 0.000 0.450 13 P HA -0.044 4.370 4.420 -0.010 0.000 0.218 13 P C 1.560 178.850 177.300 -0.016 0.000 1.149 13 P CA 3.058 66.151 63.100 -0.012 0.000 0.817 13 P CB -0.353 31.340 31.700 -0.012 0.000 0.785 14 T N 1.472 116.014 114.554 -0.020 0.000 2.777 14 T HA -0.250 4.083 4.350 -0.028 0.000 0.266 14 T C 1.920 176.604 174.700 -0.026 0.000 1.040 14 T CA 5.642 67.726 62.100 -0.027 0.000 1.141 14 T CB -0.416 68.432 68.868 -0.034 0.000 0.868 14 T HN -0.285 7.851 8.240 -0.019 0.092 0.444 15 R N 1.239 121.727 120.500 -0.020 0.000 2.081 15 R HA -0.326 4.003 4.340 -0.018 0.000 0.235 15 R C 2.144 178.438 176.300 -0.011 0.000 1.131 15 R CA 2.831 58.922 56.100 -0.015 0.000 0.960 15 R CB -0.562 29.733 30.300 -0.008 0.000 0.856 15 R HN 0.428 8.492 8.270 -0.018 0.196 0.436 16 E N -0.640 119.555 120.200 -0.009 0.000 2.110 16 E HA -0.364 3.984 4.350 -0.003 0.000 0.193 16 E C 2.520 179.113 176.600 -0.011 0.000 0.988 16 E CA 2.971 59.367 56.400 -0.007 0.000 0.804 16 E CB -0.384 29.312 29.700 -0.006 0.000 0.745 16 E HN -0.275 8.008 8.360 -0.010 0.071 0.458 17 R N -0.589 119.901 120.500 -0.017 0.000 2.105 17 R HA -0.289 4.041 4.340 -0.018 0.000 0.239 17 R C 2.187 178.472 176.300 -0.026 0.000 1.135 17 R CA 2.267 58.354 56.100 -0.021 0.000 0.967 17 R CB -0.675 29.609 30.300 -0.026 0.000 0.861 17 R HN 0.182 8.240 8.270 -0.017 0.202 0.442 18 L N -0.837 120.369 121.223 -0.028 0.000 2.046 18 L HA -0.366 3.948 4.340 -0.043 0.000 0.208 18 L C 1.816 178.672 176.870 -0.024 0.000 1.077 18 L CA 3.712 58.532 54.840 -0.033 0.000 0.747 18 L CB -0.397 41.643 42.059 -0.032 0.000 0.896 18 L HN 0.180 8.300 8.230 -0.026 0.094 0.432 19 K N -0.540 119.854 120.400 -0.011 0.000 2.057 19 K HA -0.485 3.838 4.320 0.005 0.000 0.207 19 K C 2.149 178.746 176.600 -0.004 0.000 1.049 19 K CA 3.740 60.026 56.287 -0.000 0.000 0.931 19 K CB -0.223 32.281 32.500 0.007 0.000 0.714 19 K HN -0.495 7.652 8.250 -0.010 0.097 0.440 20 A N -1.431 121.383 122.820 -0.009 0.000 1.933 20 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 20 A C 1.990 179.563 177.584 -0.018 0.000 1.175 20 A CA 2.932 54.963 52.037 -0.011 0.000 0.628 20 A CB -0.926 18.067 19.000 -0.012 0.000 0.814 20 A HN 0.309 8.280 8.150 -0.010 0.173 0.444 21 A N -1.784 121.019 122.820 -0.028 0.000 1.902 21 A HA -0.309 3.988 4.320 -0.038 0.000 0.217 21 A C 1.875 179.430 177.584 -0.048 0.000 1.181 21 A CA 2.852 54.864 52.037 -0.042 0.000 0.623 21 A CB -0.733 18.234 19.000 -0.054 0.000 0.818 21 A HN 0.649 8.571 8.150 -0.027 0.212 0.443 22 A N -1.669 121.127 122.820 -0.040 0.000 1.877 22 A HA -0.443 3.837 4.320 -0.067 0.000 0.216 22 A C 2.261 179.839 177.584 -0.011 0.000 1.186 22 A CA 3.041 55.058 52.037 -0.034 0.000 0.620 22 A CB -0.801 18.196 19.000 -0.005 0.000 0.822 22 A HN 0.379 8.312 8.150 -0.033 0.197 0.443 23 Q N -2.162 117.636 119.800 -0.002 0.000 2.124 23 Q HA -0.286 4.064 4.340 0.016 0.000 0.202 23 Q C 2.911 178.911 176.000 -0.000 0.000 0.977 23 Q CA 2.356 58.163 55.803 0.006 0.000 0.850 23 Q CB -0.423 28.319 28.738 0.006 0.000 0.901 23 Q HN 0.263 8.353 8.270 -0.005 0.177 0.429 24 S N -0.745 114.949 115.700 -0.011 0.000 2.402 24 S HA -0.175 4.290 4.470 -0.008 0.000 0.229 24 S C 1.291 175.881 174.600 -0.017 0.000 1.021 24 S CA 3.046 61.237 58.200 -0.014 0.000 0.974 24 S CB 0.214 63.402 63.200 -0.021 0.000 0.800 24 S HN 0.268 8.373 8.310 -0.015 0.196 0.484 25 I N -0.826 119.728 120.570 -0.027 0.000 3.928 25 I HA 0.043 4.198 4.170 -0.024 0.000 0.335 25 I C -1.832 174.282 176.117 -0.005 0.000 1.325 25 I CA -0.021 61.259 61.300 -0.033 0.000 1.107 25 I CB 0.633 38.585 38.000 -0.080 0.000 1.014 25 I HN -0.426 7.639 8.210 -0.032 0.126 0.400 26 D N -3.501 116.906 120.400 0.012 0.000 2.699 26 D HA -0.360 4.303 4.640 0.039 0.000 0.239 26 D C -1.573 174.775 176.300 0.081 0.000 1.136 26 D CA 1.744 55.770 54.000 0.043 0.000 0.668 26 D CB -2.464 38.364 40.800 0.047 0.000 1.060 26 D HN -0.499 7.667 8.370 0.003 0.206 0.429 27 R N -2.924 117.614 120.500 0.064 0.000 2.807 27 R HA 0.286 4.784 4.340 0.262 0.000 0.276 27 R C -1.344 175.038 176.300 0.135 0.000 0.979 27 R CA -1.617 54.565 56.100 0.137 0.000 0.928 27 R CB 2.585 32.847 30.300 -0.063 0.000 1.191 27 R HN 0.355 8.510 8.270 0.023 0.129 0.471 28 T N 2.035 116.729 114.554 0.234 0.000 2.907 28 T HA 0.214 4.642 4.350 0.129 0.000 0.298 28 T C -0.161 174.648 174.700 0.182 0.000 1.017 28 T CA -3.043 59.170 62.100 0.188 0.000 1.118 28 T CB 1.105 70.095 68.868 0.203 0.000 0.948 28 T HN 0.151 8.607 8.240 0.361 0.000 0.531 29 P HA -0.325 4.129 4.420 0.056 0.000 0.220 29 P C 1.139 178.526 177.300 0.145 0.000 1.155 29 P CA 3.145 66.305 63.100 0.101 0.000 0.880 29 P CB -0.029 31.724 31.700 0.089 0.000 0.790 30 H N -2.134 117.007 119.070 0.119 0.000 2.319 30 H HA -0.283 4.339 4.556 0.110 0.000 0.299 30 H C 1.989 177.466 175.328 0.248 0.000 1.092 30 H CA 4.364 60.499 56.048 0.144 0.000 1.302 30 H CB 0.162 29.997 29.762 0.123 0.000 1.373 30 H HN -0.516 7.929 8.280 0.290 0.010 0.497 31 W N -1.489 119.869 121.300 0.095 0.000 2.381 31 W HA -0.412 4.258 4.660 0.017 0.000 0.301 31 W C 1.099 177.633 176.519 0.024 0.000 1.205 31 W CA 1.780 59.156 57.345 0.051 0.000 1.285 31 W CB 0.600 30.118 29.460 0.096 0.000 1.133 31 W HN -0.469 8.017 8.180 0.510 0.000 0.521 32 L N 0.302 121.502 121.223 -0.039 0.000 2.017 32 L HA -0.387 3.682 4.340 -0.451 0.000 0.208 32 L C 1.762 178.543 176.870 -0.149 0.000 1.073 32 L CA 3.029 57.738 54.840 -0.218 0.000 0.745 32 L CB -0.612 41.382 42.059 -0.109 0.000 0.894 32 L HN 0.753 8.937 8.230 0.124 0.120 0.432 33 I N -1.567 118.969 120.570 -0.057 0.000 2.226 33 I HA -0.646 3.494 4.170 -0.050 0.000 0.245 33 I C 1.766 177.862 176.117 -0.035 0.000 1.100 33 I CA 4.436 65.709 61.300 -0.046 0.000 1.374 33 I CB -0.429 37.554 38.000 -0.029 0.000 1.057 33 I HN 0.619 8.702 8.210 -0.012 0.119 0.413 34 K N -1.190 119.200 120.400 -0.016 0.000 2.002 34 K HA -0.452 3.899 4.320 0.052 0.000 0.209 34 K C 2.436 179.116 176.600 0.133 0.000 1.048 34 K CA 3.995 60.327 56.287 0.074 0.000 0.930 34 K CB -0.234 32.377 32.500 0.185 0.000 0.714 34 K HN -0.574 7.661 8.250 -0.025 0.000 0.438 35 Q N -1.059 118.709 119.800 -0.053 0.000 2.172 35 Q HA -0.240 4.218 4.340 0.197 0.000 0.200 35 Q C 2.360 178.267 176.000 -0.154 0.000 0.964 35 Q CA 2.786 58.491 55.803 -0.164 0.000 0.855 35 Q CB -0.842 27.444 28.738 -0.753 0.000 0.918 35 Q HN 0.142 8.299 8.270 -0.189 0.000 0.444 36 A N 0.660 123.400 122.820 -0.133 0.000 1.908 36 A HA -0.273 3.978 4.320 -0.114 0.000 0.218 36 A C 1.943 179.520 177.584 -0.012 0.000 1.181 36 A CA 2.875 54.859 52.037 -0.089 0.000 0.627 36 A CB -0.749 18.200 19.000 -0.084 0.000 0.818 36 A HN 0.798 8.637 8.150 -0.147 0.222 0.445 37 I N -2.418 118.171 120.570 0.033 0.000 2.494 37 I HA -0.241 3.982 4.170 0.088 0.000 0.250 37 I C 1.033 177.267 176.117 0.194 0.000 1.112 37 I CA 1.782 63.143 61.300 0.102 0.000 1.438 37 I CB 0.636 38.680 38.000 0.074 0.000 1.111 37 I HN -0.708 7.515 8.210 0.025 0.002 0.431 38 F N 1.123 121.099 119.950 0.043 0.000 2.163 38 F HA -0.310 4.250 4.527 0.054 0.000 0.297 38 F C 1.240 177.054 175.800 0.023 0.000 1.094 38 F CA 2.934 60.959 58.000 0.041 0.000 1.290 38 F CB -0.037 38.989 39.000 0.044 0.000 1.017 38 F HN 0.133 8.588 8.300 0.259 0.000 0.483 39 N N 0.195 118.530 118.700 -0.607 0.000 2.309 39 N HA -0.335 3.791 4.740 -1.024 0.000 0.182 39 N C 1.790 177.120 175.510 -0.299 0.000 1.018 39 N CA 2.164 54.820 53.050 -0.657 0.000 0.876 39 N CB -0.564 37.644 38.487 -0.465 0.000 0.972 39 N HN 0.661 8.709 8.380 -0.305 0.149 0.434 40 Y N 1.159 121.326 120.300 -0.221 0.000 2.181 40 Y HA -0.326 4.146 4.550 -0.131 0.000 0.288 40 Y C 1.483 177.316 175.900 -0.111 0.000 1.146 40 Y CA 3.425 61.446 58.100 -0.132 0.000 1.164 40 Y CB -0.136 38.277 38.460 -0.078 0.000 0.982 40 Y HN -0.812 7.362 8.280 0.018 0.116 0.515 41 L N -2.728 118.361 121.223 -0.223 0.000 2.046 41 L HA -0.506 3.607 4.340 -0.379 0.000 0.208 41 L C 2.023 178.745 176.870 -0.247 0.000 1.077 41 L CA 2.800 57.498 54.840 -0.236 0.000 0.747 41 L CB -0.513 41.551 42.059 0.009 0.000 0.896 41 L HN -0.565 7.558 8.230 -0.018 0.097 0.432 42 E N -0.017 120.011 120.200 -0.286 0.000 2.077 42 E HA -0.305 3.949 4.350 -0.159 0.000 0.193 42 E C 1.961 178.431 176.600 -0.216 0.000 0.989 42 E CA 2.821 59.067 56.400 -0.258 0.000 0.800 42 E CB -0.159 29.292 29.700 -0.415 0.000 0.746 42 E HN -0.165 7.781 8.360 -0.370 0.192 0.452 43 K N -1.928 118.322 120.400 -0.250 0.000 2.097 43 K HA -0.234 3.994 4.320 -0.153 0.000 0.205 43 K C 2.105 178.583 176.600 -0.203 0.000 1.050 43 K CA 2.570 58.739 56.287 -0.198 0.000 0.938 43 K CB 0.403 32.801 32.500 -0.170 0.000 0.718 43 K HN 0.049 7.936 8.250 -0.290 0.190 0.442 44 L N -5.828 115.214 121.223 -0.301 0.000 2.418 44 L HA 0.084 4.310 4.340 -0.190 0.000 0.218 44 L C 0.845 177.616 176.870 -0.164 0.000 1.125 44 L CA 1.406 56.094 54.840 -0.254 0.000 0.835 44 L CB 0.054 41.884 42.059 -0.383 0.000 0.953 44 L HN -0.552 7.431 8.230 -0.412 0.000 0.454 45 E N 0.000 120.110 120.200 -0.150 0.000 2.725 45 E HA 0.000 4.303 4.350 -0.078 0.000 0.291 45 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 45 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 45 E HN 0.000 8.106 8.360 -0.184 0.144 0.440