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 2jxg_1_B DATA FIRST_RESID 46 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 46 M HA 0.000 4.419 4.480 -0.102 0.000 0.227 46 M C 0.000 176.235 176.300 -0.108 0.000 1.140 46 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 46 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 47 A N 2.662 125.421 122.820 -0.101 0.000 3.065 47 A HA 0.052 4.334 4.320 -0.062 0.000 0.262 47 A C -0.622 176.912 177.584 -0.083 0.000 1.901 47 A CA 0.200 52.191 52.037 -0.077 0.000 1.475 47 A CB -1.874 17.087 19.000 -0.065 0.000 0.984 47 A HN 0.435 8.521 8.150 -0.107 0.000 0.618 48 T N 0.478 114.975 114.554 -0.095 0.000 2.855 48 T HA -0.004 4.290 4.350 -0.094 0.000 0.290 48 T C -0.101 174.564 174.700 -0.059 0.000 0.941 48 T CA -0.625 61.418 62.100 -0.094 0.000 1.030 48 T CB -0.662 68.127 68.868 -0.132 0.000 0.935 48 T HN 0.165 8.274 8.240 -0.097 0.073 0.564 49 T N 8.946 123.475 114.554 -0.041 0.000 2.856 49 T HA 0.128 4.465 4.350 -0.023 0.000 0.292 49 T C -0.140 174.553 174.700 -0.011 0.000 0.980 49 T CA 0.250 62.336 62.100 -0.023 0.000 1.091 49 T CB 1.038 69.897 68.868 -0.016 0.000 0.936 49 T HN -0.214 8.001 8.240 -0.042 0.000 0.503 50 T N 3.747 118.300 114.554 -0.001 0.000 2.727 50 T HA 0.095 4.461 4.350 0.026 0.000 0.298 50 T C -0.363 174.349 174.700 0.021 0.000 0.942 50 T CA 0.119 62.230 62.100 0.019 0.000 0.997 50 T CB -0.355 68.529 68.868 0.027 0.000 0.917 50 T HN -0.005 8.233 8.240 -0.004 0.000 0.487 51 L N 5.066 126.304 121.223 0.025 0.000 2.322 51 L HA 0.375 4.724 4.340 0.014 0.000 0.269 51 L C 0.608 177.490 176.870 0.021 0.000 1.012 51 L CA -1.066 53.785 54.840 0.018 0.000 0.815 51 L CB 1.274 43.341 42.059 0.013 0.000 1.295 51 L HN 0.317 8.566 8.230 0.031 0.000 0.438 52 G N 0.862 109.670 108.800 0.013 0.000 2.378 52 G HA2 0.105 4.072 3.960 0.011 0.000 0.255 52 G HA3 0.105 4.067 3.960 0.003 0.000 0.255 52 G C -1.143 173.757 174.900 0.000 0.000 1.270 52 G CA -0.434 44.670 45.100 0.007 0.000 0.876 52 G HN 0.083 8.379 8.290 0.010 0.000 0.521 53 V N 1.078 120.988 119.914 -0.006 0.000 3.336 53 V HA 0.142 4.255 4.120 -0.012 0.000 0.314 53 V C 0.210 176.291 176.094 -0.023 0.000 1.088 53 V CA -1.227 61.064 62.300 -0.015 0.000 1.033 53 V CB 2.039 33.849 31.823 -0.021 0.000 1.181 53 V HN 0.047 8.232 8.190 -0.008 0.000 0.449 54 K N 3.306 123.688 120.400 -0.029 0.000 2.606 54 K HA 0.297 4.601 4.320 -0.026 0.000 0.196 54 K C -1.830 174.749 176.600 -0.035 0.000 1.048 54 K CA -0.717 55.553 56.287 -0.029 0.000 1.017 54 K CB -0.670 31.813 32.500 -0.028 0.000 1.413 54 K HN 0.141 8.371 8.250 -0.032 0.000 0.568 55 L N 1.318 122.519 121.223 -0.036 0.000 2.334 55 L HA 0.169 4.487 4.340 -0.038 0.000 0.273 55 L C -1.020 175.830 176.870 -0.032 0.000 1.013 55 L CA -0.653 54.164 54.840 -0.038 0.000 0.816 55 L CB 1.948 43.981 42.059 -0.044 0.000 1.278 55 L HN -0.030 8.179 8.230 -0.036 0.000 0.431 56 D N 0.379 120.762 120.400 -0.029 0.000 2.198 56 D HA 0.189 4.816 4.640 -0.022 0.000 0.247 56 D C -0.207 176.080 176.300 -0.022 0.000 1.010 56 D CA -1.067 52.919 54.000 -0.023 0.000 0.880 56 D CB 2.086 42.874 40.800 -0.020 0.000 1.209 56 D HN -0.038 8.315 8.370 -0.029 0.000 0.451 57 D N 2.637 123.025 120.400 -0.019 0.000 2.108 57 D HA -0.229 4.399 4.640 -0.020 0.000 0.190 57 D C 0.047 176.338 176.300 -0.014 0.000 0.995 57 D CA 5.803 59.793 54.000 -0.017 0.000 0.834 57 D CB -1.405 39.387 40.800 -0.013 0.000 0.967 57 D HN 0.624 8.983 8.370 -0.018 0.000 0.446 58 P HA -0.182 4.233 4.420 -0.008 0.000 0.217 58 P C 1.687 178.980 177.300 -0.011 0.000 1.162 58 P CA 3.154 66.247 63.100 -0.010 0.000 0.901 58 P CB -0.371 31.323 31.700 -0.010 0.000 0.793 59 T N -0.985 113.560 114.554 -0.015 0.000 2.746 59 T HA -0.249 4.092 4.350 -0.015 0.000 0.267 59 T C 1.803 176.494 174.700 -0.016 0.000 1.039 59 T CA 4.656 66.746 62.100 -0.017 0.000 1.142 59 T CB -0.329 68.525 68.868 -0.023 0.000 0.866 59 T HN -0.314 7.857 8.240 -0.016 0.059 0.444 60 R N 1.190 121.679 120.500 -0.018 0.000 2.105 60 R HA -0.448 3.881 4.340 -0.019 0.000 0.239 60 R C 2.186 178.482 176.300 -0.008 0.000 1.135 60 R CA 3.454 59.543 56.100 -0.017 0.000 0.967 60 R CB -0.091 30.194 30.300 -0.024 0.000 0.861 60 R HN 0.753 8.804 8.270 -0.020 0.208 0.442 61 E N -1.744 118.452 120.200 -0.006 0.000 2.106 61 E HA -0.282 4.069 4.350 0.002 0.000 0.192 61 E C 2.359 178.960 176.600 0.001 0.000 0.984 61 E CA 2.973 59.373 56.400 -0.001 0.000 0.806 61 E CB -0.652 29.047 29.700 -0.002 0.000 0.750 61 E HN -0.079 8.173 8.360 -0.009 0.102 0.458 62 R N -0.844 119.655 120.500 -0.002 0.000 2.120 62 R HA -0.199 4.142 4.340 0.001 0.000 0.234 62 R C 2.503 178.805 176.300 0.004 0.000 1.123 62 R CA 2.186 58.286 56.100 -0.000 0.000 0.975 62 R CB -0.668 29.629 30.300 -0.005 0.000 0.866 62 R HN -0.810 7.351 8.270 -0.005 0.105 0.446 63 L N -0.872 120.353 121.223 0.003 0.000 2.083 63 L HA -0.310 4.036 4.340 0.010 0.000 0.209 63 L C 1.796 178.680 176.870 0.025 0.000 1.083 63 L CA 3.451 58.298 54.840 0.012 0.000 0.752 63 L CB -0.717 41.349 42.059 0.012 0.000 0.899 63 L HN -0.112 7.989 8.230 -0.001 0.128 0.433 64 K N -1.607 118.806 120.400 0.022 0.000 2.113 64 K HA -0.455 3.888 4.320 0.039 0.000 0.208 64 K C 2.048 178.663 176.600 0.026 0.000 1.047 64 K CA 3.150 59.454 56.287 0.028 0.000 0.928 64 K CB -0.772 31.739 32.500 0.020 0.000 0.716 64 K HN -0.555 7.586 8.250 0.015 0.118 0.446 65 A N -1.933 120.898 122.820 0.018 0.000 1.933 65 A HA -0.217 4.112 4.320 0.016 0.000 0.218 65 A C 1.833 179.429 177.584 0.022 0.000 1.175 65 A CA 3.021 55.068 52.037 0.016 0.000 0.628 65 A CB -1.083 17.924 19.000 0.011 0.000 0.814 65 A HN -0.294 7.747 8.150 0.015 0.118 0.444 66 A N -1.745 121.089 122.820 0.024 0.000 1.902 66 A HA -0.237 4.097 4.320 0.024 0.000 0.217 66 A C 1.958 179.569 177.584 0.046 0.000 1.181 66 A CA 2.661 54.716 52.037 0.030 0.000 0.623 66 A CB -0.808 18.209 19.000 0.027 0.000 0.818 66 A HN -0.643 7.405 8.150 0.021 0.114 0.443 67 A N -2.499 120.355 122.820 0.056 0.000 1.969 67 A HA -0.412 3.968 4.320 0.100 0.000 0.218 67 A C 2.097 179.711 177.584 0.051 0.000 1.169 67 A CA 2.579 54.660 52.037 0.075 0.000 0.635 67 A CB -0.626 18.423 19.000 0.082 0.000 0.810 67 A HN 0.226 8.319 8.150 0.050 0.087 0.445 68 Q N -1.765 118.056 119.800 0.035 0.000 2.170 68 Q HA -0.287 4.065 4.340 0.020 0.000 0.203 68 Q C 2.438 178.453 176.000 0.024 0.000 0.976 68 Q CA 2.246 58.063 55.803 0.024 0.000 0.858 68 Q CB -0.409 28.339 28.738 0.018 0.000 0.907 68 Q HN 0.375 8.445 8.270 0.034 0.221 0.433 69 S N -1.843 113.873 115.700 0.027 0.000 2.383 69 S HA -0.222 4.259 4.470 0.019 0.000 0.229 69 S C 0.842 175.460 174.600 0.029 0.000 1.030 69 S CA 2.598 60.812 58.200 0.025 0.000 1.002 69 S CB 0.329 63.543 63.200 0.024 0.000 0.829 69 S HN -0.423 7.769 8.310 0.030 0.136 0.467 70 I N -1.364 119.231 120.570 0.041 0.000 4.139 70 I HA 0.070 4.263 4.170 0.039 0.000 0.335 70 I C -0.925 175.212 176.117 0.034 0.000 1.327 70 I CA -0.103 61.226 61.300 0.047 0.000 1.112 70 I CB 1.760 39.808 38.000 0.079 0.000 1.058 70 I HN -0.743 7.393 8.210 0.048 0.104 0.396 71 D N -0.209 120.208 120.400 0.028 0.000 2.760 71 D HA -0.300 4.346 4.640 0.010 -0.000 0.244 71 D C -1.554 174.740 176.300 -0.009 0.000 1.096 71 D CA 1.582 55.587 54.000 0.008 0.000 0.716 71 D CB -0.882 39.916 40.800 -0.003 0.000 1.075 71 D HN 0.272 8.409 8.370 0.034 0.253 0.434 72 R N -2.074 118.433 120.500 0.013 0.000 3.029 72 R HA 0.339 4.607 4.340 -0.119 0.000 0.239 72 R C -1.310 174.995 176.300 0.008 0.000 1.351 72 R CA -1.885 54.195 56.100 -0.033 0.000 1.052 72 R CB 3.103 33.420 30.300 0.028 0.000 1.354 72 R HN -0.160 8.026 8.270 0.046 0.111 0.499 73 T N 1.699 116.242 114.554 -0.018 0.000 2.907 73 T HA 0.256 4.629 4.350 0.038 0.000 0.298 73 T C -0.256 174.561 174.700 0.195 0.000 1.017 73 T CA -1.085 61.058 62.100 0.072 0.000 1.118 73 T CB 0.765 69.657 68.868 0.040 0.000 0.948 73 T HN 0.186 8.316 8.240 -0.183 0.000 0.531 74 P HA -0.292 4.199 4.420 0.119 0.000 0.213 74 P C 1.214 178.643 177.300 0.215 0.000 1.176 74 P CA 3.236 66.421 63.100 0.143 0.000 0.919 74 P CB 0.208 31.959 31.700 0.085 0.000 0.791 75 H N -2.523 116.626 119.070 0.131 0.000 2.289 75 H HA -0.281 4.324 4.556 0.083 0.000 0.294 75 H C 2.111 177.542 175.328 0.172 0.000 1.095 75 H CA 3.086 59.210 56.048 0.126 0.000 1.256 75 H CB 0.079 29.916 29.762 0.126 0.000 1.359 75 H HN 0.024 8.469 8.280 0.275 0.000 0.487 76 W N -1.253 120.166 121.300 0.198 0.000 2.350 76 W HA -0.318 4.387 4.660 0.075 0.000 0.289 76 W C 1.714 178.301 176.519 0.112 0.000 1.215 76 W CA 2.646 60.054 57.345 0.105 0.000 1.236 76 W CB -0.114 29.385 29.460 0.065 0.000 1.130 76 W HN 0.020 8.528 8.180 0.548 0.000 0.541 77 L N 0.540 121.988 121.223 0.374 0.000 2.046 77 L HA -0.356 4.152 4.340 0.280 0.000 0.208 77 L C 1.475 178.424 176.870 0.132 0.000 1.077 77 L CA 2.911 57.893 54.840 0.237 0.000 0.747 77 L CB -1.029 41.133 42.059 0.172 0.000 0.896 77 L HN 0.415 8.628 8.230 0.375 0.242 0.432 78 I N -2.225 118.422 120.570 0.128 0.000 2.194 78 I HA -0.662 3.538 4.170 0.050 0.000 0.246 78 I C 1.312 177.466 176.117 0.061 0.000 1.093 78 I CA 4.170 65.517 61.300 0.080 0.000 1.355 78 I CB -0.904 37.152 38.000 0.094 0.000 1.046 78 I HN 0.011 8.236 8.210 0.170 0.087 0.413 79 K N -2.123 118.298 120.400 0.036 0.000 2.057 79 K HA -0.370 3.976 4.320 0.044 0.000 0.207 79 K C 2.260 178.932 176.600 0.121 0.000 1.049 79 K CA 3.507 59.803 56.287 0.014 0.000 0.931 79 K CB -0.954 31.445 32.500 -0.168 0.000 0.714 79 K HN -0.408 7.778 8.250 0.037 0.086 0.440 80 Q N -0.251 119.599 119.800 0.083 0.000 2.016 80 Q HA -0.275 4.066 4.340 0.001 0.000 0.200 80 Q C 2.845 178.808 176.000 -0.061 0.000 0.978 80 Q CA 2.591 58.404 55.803 0.016 0.000 0.833 80 Q CB -0.451 28.309 28.738 0.038 0.000 0.895 80 Q HN -0.628 7.587 8.270 0.043 0.080 0.427 81 A N -0.559 122.262 122.820 0.003 0.000 1.997 81 A HA -0.265 4.053 4.320 -0.004 0.000 0.221 81 A C 1.350 178.944 177.584 0.016 0.000 1.172 81 A CA 2.696 54.732 52.037 -0.001 0.000 0.645 81 A CB -0.406 18.592 19.000 -0.003 0.000 0.813 81 A HN 0.228 8.398 8.150 0.033 0.000 0.454 82 I N -2.978 117.618 120.570 0.044 0.000 2.512 82 I HA -0.179 4.023 4.170 0.054 0.000 0.247 82 I C 1.056 177.290 176.117 0.194 0.000 1.094 82 I CA 2.166 63.523 61.300 0.095 0.000 1.427 82 I CB 0.881 38.924 38.000 0.072 0.000 1.149 82 I HN -0.484 7.630 8.210 0.051 0.126 0.438 83 F N 0.502 120.489 119.950 0.062 0.000 2.128 83 F HA -0.293 4.266 4.527 0.054 0.000 0.295 83 F C 1.214 177.045 175.800 0.051 0.000 1.100 83 F CA 3.216 61.242 58.000 0.042 0.000 1.260 83 F CB -0.332 38.658 39.000 -0.017 0.000 1.009 83 F HN 0.660 8.999 8.300 0.250 0.111 0.476 84 N N 1.159 119.177 118.700 -1.138 0.000 2.205 84 N HA -0.407 3.453 4.740 -1.468 0.000 0.186 84 N C 1.772 177.063 175.510 -0.365 0.000 1.015 84 N CA 2.580 55.020 53.050 -1.016 0.000 0.862 84 N CB -0.600 37.506 38.487 -0.636 0.000 0.986 84 N HN 0.295 8.090 8.380 -0.771 0.123 0.429 85 Y N 0.366 120.505 120.300 -0.269 0.000 2.256 85 Y HA -0.340 4.135 4.550 -0.125 0.000 0.288 85 Y C 1.206 177.047 175.900 -0.098 0.000 1.155 85 Y CA 3.595 61.614 58.100 -0.135 0.000 1.203 85 Y CB -0.137 38.276 38.460 -0.079 0.000 0.980 85 Y HN -0.478 7.699 8.280 -0.014 0.094 0.530 86 L N -2.340 118.756 121.223 -0.212 0.000 2.072 86 L HA -0.471 3.585 4.340 -0.473 0.000 0.205 86 L C 2.014 178.761 176.870 -0.204 0.000 1.079 86 L CA 2.490 57.180 54.840 -0.251 0.000 0.752 86 L CB -0.383 41.679 42.059 0.004 0.000 0.906 86 L HN -0.393 7.693 8.230 -0.011 0.137 0.436 87 E N -0.854 119.251 120.200 -0.158 0.000 2.204 87 E HA -0.295 4.031 4.350 -0.040 0.000 0.195 87 E C 1.863 178.379 176.600 -0.140 0.000 0.990 87 E CA 2.671 59.007 56.400 -0.107 0.000 0.821 87 E CB -0.097 29.538 29.700 -0.109 0.000 0.750 87 E HN -0.388 7.784 8.360 -0.199 0.069 0.477 88 K N -0.706 119.578 120.400 -0.193 0.000 1.967 88 K HA -0.234 4.020 4.320 -0.110 0.000 0.212 88 K C 2.150 178.653 176.600 -0.161 0.000 1.044 88 K CA 2.774 58.970 56.287 -0.152 0.000 0.942 88 K CB 0.511 32.932 32.500 -0.133 0.000 0.726 88 K HN -0.022 7.865 8.250 -0.240 0.218 0.440 89 L N -4.783 116.286 121.223 -0.256 0.000 2.610 89 L HA 0.074 4.327 4.340 -0.145 0.000 0.232 89 L C 0.662 177.429 176.870 -0.171 0.000 1.149 89 L CA 0.458 55.166 54.840 -0.220 0.000 0.872 89 L CB -0.364 41.501 42.059 -0.322 0.000 0.992 89 L HN -0.598 7.402 8.230 -0.383 0.000 0.447 90 E N 0.000 120.108 120.200 -0.153 0.000 2.725 90 E HA 0.000 4.291 4.350 -0.098 0.000 0.291 90 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 90 E CB 0.000 29.661 29.700 -0.064 0.000 0.812 90 E HN 0.000 8.039 8.360 -0.169 0.219 0.440