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_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 4.424 4.480 -0.093 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.186 0.000 1.302 2 A N 2.666 125.429 122.820 -0.094 0.000 3.065 2 A HA 0.052 4.338 4.320 -0.057 0.000 0.262 2 A C -0.623 176.915 177.584 -0.078 0.000 1.901 2 A CA 0.197 52.191 52.037 -0.072 0.000 1.475 2 A CB -1.873 17.089 19.000 -0.062 0.000 0.984 2 A HN 0.435 8.523 8.150 -0.102 0.000 0.618 3 T N 0.491 114.993 114.554 -0.087 0.000 2.855 3 T HA -0.004 4.293 4.350 -0.088 0.000 0.290 3 T C -0.102 174.567 174.700 -0.053 0.000 0.941 3 T CA -0.624 61.425 62.100 -0.086 0.000 1.030 3 T CB -0.662 68.134 68.868 -0.119 0.000 0.935 3 T HN 0.166 8.280 8.240 -0.088 0.073 0.564 4 T N 8.914 123.446 114.554 -0.036 0.000 2.856 4 T HA 0.130 4.469 4.350 -0.019 0.000 0.292 4 T C -0.135 174.561 174.700 -0.007 0.000 0.980 4 T CA 0.238 62.327 62.100 -0.019 0.000 1.091 4 T CB 1.040 69.900 68.868 -0.013 0.000 0.936 4 T HN -0.218 8.000 8.240 -0.038 0.000 0.503 5 T N 3.686 118.241 114.554 0.002 0.000 2.727 5 T HA 0.097 4.465 4.350 0.029 0.000 0.298 5 T C -0.367 174.346 174.700 0.023 0.000 0.942 5 T CA 0.112 62.225 62.100 0.022 0.000 0.997 5 T CB -0.356 68.531 68.868 0.031 0.000 0.917 5 T HN -0.007 8.233 8.240 -0.000 0.000 0.487 6 L N 5.048 126.286 121.223 0.026 0.000 2.322 6 L HA 0.376 4.726 4.340 0.016 0.000 0.269 6 L C 0.608 177.491 176.870 0.022 0.000 1.012 6 L CA -1.068 53.783 54.840 0.019 0.000 0.815 6 L CB 1.272 43.339 42.059 0.014 0.000 1.295 6 L HN 0.316 8.565 8.230 0.033 0.000 0.438 7 G N 0.855 109.663 108.800 0.013 0.000 2.378 7 G HA2 0.106 4.073 3.960 0.011 0.000 0.255 7 G HA3 0.106 4.068 3.960 0.004 0.000 0.255 7 G C -1.137 173.763 174.900 0.000 0.000 1.270 7 G CA -0.435 44.670 45.100 0.008 0.000 0.876 7 G HN 0.083 8.379 8.290 0.010 0.000 0.521 8 V N 1.088 120.998 119.914 -0.006 0.000 3.336 8 V HA 0.142 4.255 4.120 -0.012 0.000 0.314 8 V C 0.210 176.290 176.094 -0.023 0.000 1.088 8 V CA -1.213 61.078 62.300 -0.015 0.000 1.033 8 V CB 2.038 33.849 31.823 -0.021 0.000 1.181 8 V HN 0.050 8.235 8.190 -0.008 0.000 0.449 9 K N 3.295 123.677 120.400 -0.029 0.000 2.606 9 K HA 0.296 4.601 4.320 -0.026 0.000 0.196 9 K C -1.833 174.745 176.600 -0.035 0.000 1.048 9 K CA -0.709 55.560 56.287 -0.030 0.000 1.017 9 K CB -0.652 31.831 32.500 -0.029 0.000 1.413 9 K HN 0.141 8.371 8.250 -0.032 0.000 0.568 10 L N 1.280 122.481 121.223 -0.037 0.000 2.330 10 L HA 0.167 4.483 4.340 -0.039 0.000 0.271 10 L C -1.021 175.830 176.870 -0.033 0.000 1.013 10 L CA -0.651 54.166 54.840 -0.038 0.000 0.816 10 L CB 1.931 43.964 42.059 -0.045 0.000 1.287 10 L HN -0.040 8.168 8.230 -0.037 0.000 0.435 11 D N 0.288 120.670 120.400 -0.029 0.000 2.198 11 D HA 0.189 4.815 4.640 -0.023 0.000 0.247 11 D C -0.207 176.080 176.300 -0.022 0.000 1.010 11 D CA -1.084 52.901 54.000 -0.024 0.000 0.880 11 D CB 2.101 42.888 40.800 -0.021 0.000 1.209 11 D HN -0.044 8.308 8.370 -0.030 0.000 0.451 12 D N 2.581 122.970 120.400 -0.019 0.000 2.108 12 D HA -0.228 4.401 4.640 -0.020 0.000 0.190 12 D C 0.049 176.340 176.300 -0.014 0.000 0.995 12 D CA 5.811 59.800 54.000 -0.017 0.000 0.834 12 D CB -1.405 39.387 40.800 -0.014 0.000 0.967 12 D HN 0.621 8.980 8.370 -0.018 0.000 0.446 13 P HA -0.180 4.235 4.420 -0.008 0.000 0.217 13 P C 1.671 178.964 177.300 -0.012 0.000 1.162 13 P CA 3.156 66.249 63.100 -0.011 0.000 0.901 13 P CB -0.376 31.318 31.700 -0.011 0.000 0.793 14 T N -0.953 113.591 114.554 -0.016 0.000 2.746 14 T HA -0.254 4.086 4.350 -0.016 0.000 0.267 14 T C 1.802 176.492 174.700 -0.017 0.000 1.039 14 T CA 4.708 66.798 62.100 -0.018 0.000 1.142 14 T CB -0.335 68.518 68.868 -0.024 0.000 0.866 14 T HN -0.309 7.859 8.240 -0.017 0.061 0.444 15 R N 1.179 121.668 120.500 -0.019 0.000 2.105 15 R HA -0.448 3.880 4.340 -0.020 0.000 0.239 15 R C 2.190 178.486 176.300 -0.008 0.000 1.135 15 R CA 3.450 59.540 56.100 -0.018 0.000 0.967 15 R CB -0.091 30.194 30.300 -0.024 0.000 0.861 15 R HN 0.740 8.790 8.270 -0.021 0.208 0.442 16 E N -1.933 118.263 120.200 -0.007 0.000 2.106 16 E HA -0.297 4.054 4.350 0.002 0.000 0.192 16 E C 2.536 179.137 176.600 0.002 0.000 0.984 16 E CA 2.692 59.092 56.400 -0.001 0.000 0.806 16 E CB -0.618 29.080 29.700 -0.002 0.000 0.750 16 E HN -0.137 8.117 8.360 -0.009 0.100 0.458 17 R N -0.767 119.732 120.500 -0.002 0.000 2.120 17 R HA -0.219 4.121 4.340 0.001 0.000 0.234 17 R C 2.518 178.820 176.300 0.003 0.000 1.123 17 R CA 2.108 58.207 56.100 -0.001 0.000 0.975 17 R CB -0.336 29.961 30.300 -0.006 0.000 0.866 17 R HN -0.728 7.438 8.270 -0.006 0.101 0.446 18 L N -0.835 120.389 121.223 0.003 0.000 2.083 18 L HA -0.304 4.041 4.340 0.009 0.000 0.209 18 L C 1.773 178.658 176.870 0.025 0.000 1.083 18 L CA 3.419 58.266 54.840 0.012 0.000 0.752 18 L CB -0.703 41.362 42.059 0.011 0.000 0.899 18 L HN -0.145 7.952 8.230 -0.002 0.132 0.433 19 K N -1.555 118.859 120.400 0.023 0.000 2.113 19 K HA -0.456 3.888 4.320 0.041 0.000 0.208 19 K C 2.035 178.651 176.600 0.027 0.000 1.047 19 K CA 3.170 59.474 56.287 0.029 0.000 0.928 19 K CB -0.770 31.743 32.500 0.021 0.000 0.716 19 K HN -0.541 7.601 8.250 0.015 0.117 0.446 20 A N -1.873 120.958 122.820 0.019 0.000 1.902 20 A HA -0.221 4.109 4.320 0.017 0.000 0.217 20 A C 1.834 179.432 177.584 0.022 0.000 1.181 20 A CA 3.032 55.080 52.037 0.017 0.000 0.623 20 A CB -1.092 17.915 19.000 0.011 0.000 0.818 20 A HN -0.323 7.719 8.150 0.015 0.117 0.443 21 A N -1.758 121.076 122.820 0.024 0.000 1.902 21 A HA -0.235 4.099 4.320 0.024 0.000 0.217 21 A C 1.968 179.580 177.584 0.047 0.000 1.181 21 A CA 2.659 54.713 52.037 0.029 0.000 0.623 21 A CB -0.810 18.205 19.000 0.025 0.000 0.818 21 A HN -0.661 7.388 8.150 0.021 0.114 0.443 22 A N -2.432 120.423 122.820 0.058 0.000 1.969 22 A HA -0.412 3.971 4.320 0.106 0.000 0.218 22 A C 2.089 179.707 177.584 0.057 0.000 1.169 22 A CA 2.605 54.690 52.037 0.079 0.000 0.635 22 A CB -0.640 18.412 19.000 0.088 0.000 0.810 22 A HN 0.282 8.269 8.150 0.051 0.194 0.445 23 Q N -1.679 118.145 119.800 0.039 0.000 2.170 23 Q HA -0.288 4.067 4.340 0.025 0.000 0.203 23 Q C 2.456 178.472 176.000 0.027 0.000 0.976 23 Q CA 2.269 58.089 55.803 0.028 0.000 0.858 23 Q CB -0.431 28.319 28.738 0.020 0.000 0.907 23 Q HN 0.424 8.495 8.270 0.037 0.221 0.433 24 S N -1.833 113.885 115.700 0.030 0.000 2.383 24 S HA -0.226 4.257 4.470 0.021 0.000 0.229 24 S C 0.879 175.498 174.600 0.033 0.000 1.030 24 S CA 2.620 60.837 58.200 0.027 0.000 1.002 24 S CB 0.316 63.531 63.200 0.025 0.000 0.829 24 S HN -0.410 7.783 8.310 0.033 0.137 0.467 25 I N -1.404 119.194 120.570 0.046 0.000 4.070 25 I HA 0.059 4.256 4.170 0.045 0.000 0.328 25 I C -0.840 175.302 176.117 0.042 0.000 1.298 25 I CA 0.006 61.338 61.300 0.054 0.000 1.173 25 I CB 1.911 39.964 38.000 0.088 0.000 1.051 25 I HN -0.738 7.401 8.210 0.054 0.103 0.409 26 D N -0.585 119.838 120.400 0.037 0.000 2.798 26 D HA -0.285 4.365 4.640 0.018 -0.000 0.237 26 D C -1.518 174.784 176.300 0.005 0.000 1.092 26 D CA 1.534 55.545 54.000 0.017 0.000 0.727 26 D CB -0.858 39.945 40.800 0.005 0.000 1.087 26 D HN 0.330 8.523 8.370 0.043 0.202 0.437 27 R N -2.034 118.485 120.500 0.032 0.000 3.006 27 R HA 0.333 4.617 4.340 -0.093 0.000 0.235 27 R C -1.319 175.000 176.300 0.033 0.000 1.362 27 R CA -1.855 54.243 56.100 -0.003 0.000 1.067 27 R CB 2.985 33.333 30.300 0.081 0.000 1.396 27 R HN -0.225 7.976 8.270 0.063 0.107 0.504 28 T N 1.661 116.221 114.554 0.010 0.000 2.907 28 T HA 0.253 4.632 4.350 0.048 0.000 0.298 28 T C -0.262 174.561 174.700 0.205 0.000 1.017 28 T CA -1.137 61.015 62.100 0.086 0.000 1.118 28 T CB 0.770 69.667 68.868 0.048 0.000 0.948 28 T HN 0.171 8.324 8.240 -0.144 0.000 0.531 29 P HA -0.293 4.199 4.420 0.121 0.000 0.213 29 P C 1.210 178.639 177.300 0.215 0.000 1.176 29 P CA 3.256 66.443 63.100 0.145 0.000 0.919 29 P CB 0.208 31.960 31.700 0.087 0.000 0.791 30 H N -2.540 116.608 119.070 0.130 0.000 2.289 30 H HA -0.282 4.324 4.556 0.082 0.000 0.294 30 H C 2.119 177.549 175.328 0.170 0.000 1.095 30 H CA 3.073 59.196 56.048 0.125 0.000 1.256 30 H CB 0.078 29.917 29.762 0.128 0.000 1.359 30 H HN 0.031 8.476 8.280 0.275 0.000 0.487 31 W N -1.265 120.153 121.300 0.195 0.000 2.350 31 W HA -0.318 4.387 4.660 0.075 0.000 0.289 31 W C 1.689 178.275 176.519 0.111 0.000 1.215 31 W CA 2.643 60.050 57.345 0.104 0.000 1.236 31 W CB -0.079 29.420 29.460 0.064 0.000 1.130 31 W HN 0.012 8.522 8.180 0.544 -0.004 0.541 32 L N 0.579 122.013 121.223 0.351 0.000 2.046 32 L HA -0.353 4.136 4.340 0.250 0.000 0.208 32 L C 1.476 178.412 176.870 0.111 0.000 1.077 32 L CA 2.908 57.878 54.840 0.216 0.000 0.747 32 L CB -1.016 41.143 42.059 0.166 0.000 0.896 32 L HN 0.413 8.621 8.230 0.368 0.242 0.432 33 I N -2.240 118.399 120.570 0.114 0.000 2.194 33 I HA -0.660 3.535 4.170 0.042 0.000 0.246 33 I C 1.314 177.460 176.117 0.049 0.000 1.093 33 I CA 4.167 65.509 61.300 0.070 0.000 1.355 33 I CB -0.905 37.148 38.000 0.089 0.000 1.046 33 I HN 0.008 8.227 8.210 0.160 0.086 0.413 34 K N -2.111 118.300 120.400 0.018 0.000 2.057 34 K HA -0.370 3.970 4.320 0.033 0.000 0.207 34 K C 2.264 178.923 176.600 0.099 0.000 1.049 34 K CA 3.504 59.788 56.287 -0.004 0.000 0.931 34 K CB -0.955 31.431 32.500 -0.190 0.000 0.714 34 K HN -0.411 7.763 8.250 0.017 0.086 0.440 35 Q N -0.262 119.569 119.800 0.052 0.000 2.016 35 Q HA -0.274 4.055 4.340 -0.018 0.000 0.200 35 Q C 2.826 178.778 176.000 -0.080 0.000 0.978 35 Q CA 2.595 58.393 55.803 -0.008 0.000 0.833 35 Q CB -0.440 28.306 28.738 0.012 0.000 0.895 35 Q HN -0.638 7.552 8.270 0.001 0.081 0.427 36 A N -0.585 122.228 122.820 -0.013 0.000 1.997 36 A HA -0.265 4.047 4.320 -0.013 0.000 0.221 36 A C 1.362 178.950 177.584 0.008 0.000 1.172 36 A CA 2.695 54.726 52.037 -0.011 0.000 0.645 36 A CB -0.411 18.582 19.000 -0.011 0.000 0.813 36 A HN 0.216 8.376 8.150 0.016 0.000 0.454 37 I N -2.967 117.624 120.570 0.034 0.000 2.512 37 I HA -0.183 4.016 4.170 0.049 0.000 0.247 37 I C 1.061 177.288 176.117 0.184 0.000 1.094 37 I CA 2.188 63.540 61.300 0.088 0.000 1.427 37 I CB 0.875 38.916 38.000 0.067 0.000 1.149 37 I HN -0.487 7.620 8.210 0.040 0.127 0.438 38 F N 0.453 120.436 119.950 0.055 0.000 2.128 38 F HA -0.289 4.268 4.527 0.050 0.000 0.295 38 F C 1.221 177.047 175.800 0.044 0.000 1.100 38 F CA 3.213 61.234 58.000 0.035 0.000 1.260 38 F CB -0.335 38.651 39.000 -0.024 0.000 1.009 38 F HN 0.605 8.941 8.300 0.240 0.108 0.476 39 N N 1.233 119.223 118.700 -1.184 0.000 2.205 39 N HA -0.409 3.430 4.740 -1.503 0.000 0.186 39 N C 1.765 177.047 175.510 -0.380 0.000 1.015 39 N CA 2.612 55.032 53.050 -1.049 0.000 0.862 39 N CB -0.604 37.489 38.487 -0.656 0.000 0.986 39 N HN 0.312 8.082 8.380 -0.814 0.121 0.429 40 Y N 0.358 120.490 120.300 -0.281 0.000 2.256 40 Y HA -0.339 4.132 4.550 -0.131 0.000 0.288 40 Y C 1.208 177.046 175.900 -0.104 0.000 1.155 40 Y CA 3.579 61.594 58.100 -0.142 0.000 1.203 40 Y CB -0.143 38.266 38.460 -0.085 0.000 0.980 40 Y HN -0.490 7.678 8.280 -0.028 0.095 0.530 41 L N -2.337 118.753 121.223 -0.222 0.000 2.056 41 L HA -0.476 3.583 4.340 -0.469 0.000 0.207 41 L C 2.029 178.774 176.870 -0.208 0.000 1.078 41 L CA 2.525 57.212 54.840 -0.255 0.000 0.749 41 L CB -0.406 41.654 42.059 0.002 0.000 0.901 41 L HN -0.370 7.709 8.230 -0.021 0.138 0.433 42 E N -0.807 119.296 120.200 -0.162 0.000 2.153 42 E HA -0.294 4.031 4.350 -0.041 0.000 0.194 42 E C 1.873 178.388 176.600 -0.142 0.000 0.988 42 E CA 2.683 59.017 56.400 -0.109 0.000 0.811 42 E CB -0.097 29.537 29.700 -0.109 0.000 0.746 42 E HN -0.363 7.804 8.360 -0.207 0.069 0.466 43 K N -0.646 119.636 120.400 -0.196 0.000 1.967 43 K HA -0.239 4.015 4.320 -0.111 0.000 0.212 43 K C 2.214 178.717 176.600 -0.162 0.000 1.044 43 K CA 2.753 58.948 56.287 -0.154 0.000 0.942 43 K CB 0.498 32.918 32.500 -0.134 0.000 0.726 43 K HN 0.016 7.903 8.250 -0.244 0.217 0.440 44 L N -4.842 116.227 121.223 -0.256 0.000 2.610 44 L HA 0.069 4.322 4.340 -0.144 0.000 0.232 44 L C 0.715 177.482 176.870 -0.171 0.000 1.149 44 L CA 0.507 55.216 54.840 -0.219 0.000 0.872 44 L CB -0.324 41.543 42.059 -0.320 0.000 0.992 44 L HN -0.601 7.399 8.230 -0.383 0.000 0.447 45 E N 0.000 120.106 120.200 -0.156 0.000 0.000 45 E HA 0.000 4.290 4.350 -0.100 0.000 0.000 45 E CA 0.000 56.342 56.400 -0.098 0.000 0.000 45 E CB 0.000 29.660 29.700 -0.067 0.000 0.000 45 E HN 0.000 8.044 8.360 -0.174 0.212 0.000