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 2odg_1_C DATA FIRST_RESID 1 DATA SEQUENCE HDNYADLSDT ELTTLLRRYN IPHGPVVGST RRLYEKKIFE YETQRRR 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 H HA 0.000 4.570 4.556 0.023 0.000 0.296 1 H C 0.000 175.352 175.328 0.040 0.000 0.993 1 H CA 0.000 56.066 56.048 0.030 0.000 1.023 1 H CB 0.000 29.776 29.762 0.024 0.000 1.292 2 D N 2.791 123.339 120.400 0.247 0.000 2.372 2 D HA 0.033 4.753 4.640 0.134 0.000 0.243 2 D C 0.770 177.168 176.300 0.163 0.000 1.121 2 D CA 0.052 54.155 54.000 0.171 0.000 0.898 2 D CB 1.107 42.006 40.800 0.166 0.000 1.202 2 D HN -0.363 8.213 8.370 0.344 0.000 0.428 3 N N 0.383 119.165 118.700 0.136 0.000 2.049 3 N HA -0.388 4.339 4.740 -0.021 0.000 0.198 3 N C 1.827 177.291 175.510 -0.078 0.000 1.030 3 N CA 3.202 56.247 53.050 -0.009 0.000 0.870 3 N CB 0.053 38.489 38.487 -0.085 0.000 1.045 3 N HN 0.554 9.027 8.380 0.156 0.000 0.434 4 Y N -1.978 118.389 120.300 0.112 0.000 2.509 4 Y HA -0.125 4.484 4.550 0.097 0.000 0.293 4 Y C 1.013 176.969 175.900 0.094 0.000 1.133 4 Y CA 1.829 59.993 58.100 0.108 0.000 1.283 4 Y CB -0.688 37.853 38.460 0.135 0.000 1.001 4 Y HN -0.102 8.495 8.280 0.515 -0.008 0.555 5 A N -0.038 122.922 122.820 0.234 0.000 2.066 5 A HA -0.128 4.498 4.320 0.184 -0.195 0.218 5 A C 0.487 178.137 177.584 0.110 0.000 1.157 5 A CA 1.673 53.820 52.037 0.184 0.000 0.670 5 A CB -0.435 18.710 19.000 0.242 0.000 0.804 5 A HN -0.067 8.028 8.150 0.244 0.202 0.453 6 D N -4.318 116.125 120.400 0.072 0.000 2.363 6 D HA -0.067 4.581 4.640 0.014 0.000 0.220 6 D C 0.005 176.316 176.300 0.019 0.000 0.994 6 D CA 0.749 54.764 54.000 0.024 0.000 0.890 6 D CB 0.056 40.857 40.800 0.002 0.000 0.906 6 D HN -0.551 7.727 8.370 0.075 0.137 0.530 7 L N -0.765 120.481 121.223 0.039 0.000 2.397 7 L HA -0.020 4.327 4.340 0.012 0.000 0.271 7 L C -0.119 176.770 176.870 0.032 0.000 1.148 7 L CA 0.268 55.128 54.840 0.033 0.000 0.825 7 L CB 0.496 42.593 42.059 0.063 0.000 1.117 7 L HN -0.740 7.348 8.230 0.067 0.182 0.456 8 S N 0.635 116.343 115.700 0.014 0.000 2.617 8 S HA -0.070 4.407 4.470 0.012 0.000 0.269 8 S C 1.124 175.725 174.600 0.002 0.000 1.292 8 S CA -0.753 57.451 58.200 0.008 0.000 1.010 8 S CB 1.893 65.093 63.200 -0.001 0.000 0.944 8 S HN -0.145 8.169 8.310 0.008 0.000 0.536 9 D N 5.095 125.494 120.400 -0.002 0.000 2.133 9 D HA -0.273 4.351 4.640 -0.027 0.000 0.195 9 D C 1.921 178.199 176.300 -0.037 0.000 0.997 9 D CA 3.763 57.751 54.000 -0.021 0.000 0.840 9 D CB -0.509 40.282 40.800 -0.015 0.000 0.947 9 D HN 0.548 8.919 8.370 0.003 0.000 0.452 10 T N 0.740 115.279 114.554 -0.025 0.000 2.746 10 T HA -0.359 3.971 4.350 -0.033 0.000 0.267 10 T C 1.513 176.191 174.700 -0.036 0.000 1.039 10 T CA 4.936 67.018 62.100 -0.029 0.000 1.142 10 T CB -0.068 68.788 68.868 -0.019 0.000 0.866 10 T HN -0.605 7.622 8.240 -0.017 0.003 0.444 11 E N 1.355 121.539 120.200 -0.025 0.000 2.107 11 E HA -0.250 4.083 4.350 -0.029 0.000 0.191 11 E C 2.186 178.770 176.600 -0.026 0.000 0.982 11 E CA 2.555 58.942 56.400 -0.022 0.000 0.809 11 E CB -0.285 29.411 29.700 -0.007 0.000 0.756 11 E HN -0.347 7.925 8.360 -0.018 0.077 0.459 12 L N 0.083 121.290 121.223 -0.026 0.000 2.046 12 L HA -0.308 4.046 4.340 0.024 0.000 0.208 12 L C 1.494 178.283 176.870 -0.136 0.000 1.077 12 L CA 3.505 58.324 54.840 -0.035 0.000 0.747 12 L CB 0.096 42.136 42.059 -0.032 0.000 0.896 12 L HN 0.504 8.540 8.230 -0.022 0.181 0.432 13 T N 0.771 115.224 114.554 -0.169 0.000 2.746 13 T HA -0.413 3.656 4.350 -0.467 0.000 0.267 13 T C 1.739 176.328 174.700 -0.184 0.000 1.039 13 T CA 5.187 67.140 62.100 -0.245 0.000 1.142 13 T CB -0.353 68.444 68.868 -0.118 0.000 0.866 13 T HN -0.024 8.144 8.240 -0.121 0.000 0.444 14 T N 3.021 117.507 114.554 -0.113 0.000 2.833 14 T HA -0.258 4.038 4.350 -0.090 0.000 0.269 14 T C 1.520 176.122 174.700 -0.164 0.000 1.054 14 T CA 3.208 65.244 62.100 -0.106 0.000 1.135 14 T CB -0.326 68.496 68.868 -0.076 0.000 0.869 14 T HN -0.615 7.571 8.240 -0.090 0.000 0.466 15 L N 0.450 121.586 121.223 -0.145 0.000 2.027 15 L HA -0.329 3.836 4.340 -0.291 0.000 0.206 15 L C 1.846 178.551 176.870 -0.275 0.000 1.074 15 L CA 3.254 57.989 54.840 -0.175 0.000 0.745 15 L CB -0.256 41.848 42.059 0.076 0.000 0.898 15 L HN -0.550 7.498 8.230 -0.104 0.119 0.433 16 L N -2.392 118.734 121.223 -0.160 0.000 2.083 16 L HA -0.459 3.951 4.340 0.118 0.000 0.209 16 L C 2.286 179.082 176.870 -0.124 0.000 1.083 16 L CA 3.236 58.008 54.840 -0.112 0.000 0.752 16 L CB -0.714 41.092 42.059 -0.421 0.000 0.899 16 L HN -0.383 7.731 8.230 -0.193 0.000 0.433 17 R N -1.287 119.127 120.500 -0.143 0.000 2.073 17 R HA -0.394 3.967 4.340 0.034 0.000 0.234 17 R C 2.716 178.899 176.300 -0.194 0.000 1.134 17 R CA 3.771 59.827 56.100 -0.073 0.000 0.952 17 R CB -0.268 30.003 30.300 -0.047 0.000 0.850 17 R HN -0.336 7.813 8.270 -0.185 0.010 0.433 18 R N -0.056 120.217 120.500 -0.379 0.000 2.117 18 R HA -0.307 3.872 4.340 -0.269 0.000 0.243 18 R C 1.787 177.813 176.300 -0.456 0.000 1.143 18 R CA 2.928 58.741 56.100 -0.478 0.000 0.968 18 R CB -0.133 29.724 30.300 -0.738 0.000 0.863 18 R HN -0.481 7.548 8.270 -0.403 0.000 0.444 19 Y N -7.053 113.160 120.300 -0.144 0.000 2.490 19 Y HA 0.049 4.452 4.550 -0.245 0.000 0.281 19 Y C -0.870 174.868 175.900 -0.271 0.000 1.174 19 Y CA -1.418 56.477 58.100 -0.341 0.000 1.295 19 Y CB -0.629 37.368 38.460 -0.772 0.000 1.062 19 Y HN -0.723 6.960 8.280 -0.842 0.092 0.522 20 N N -3.156 115.507 118.700 -0.062 0.000 2.738 20 N HA -0.360 4.413 4.740 -0.000 -0.033 0.249 20 N C -0.981 174.534 175.510 0.008 0.000 1.047 20 N CA 0.983 54.024 53.050 -0.014 0.000 0.707 20 N CB -2.033 36.452 38.487 -0.003 0.000 0.937 20 N HN 0.086 8.164 8.380 -0.111 0.235 0.545 21 I N -0.334 120.264 120.570 0.047 0.000 2.312 21 I HA 0.409 4.608 4.170 0.049 0.000 0.290 21 I C -2.139 174.118 176.117 0.234 0.000 1.008 21 I CA -2.863 58.492 61.300 0.092 0.000 1.226 21 I CB 1.476 39.520 38.000 0.073 0.000 1.371 21 I HN 0.005 8.139 8.210 0.051 0.106 0.468 22 P HA -0.069 4.337 4.420 -0.023 0.000 0.264 22 P C -1.907 175.519 177.300 0.209 0.000 1.183 22 P CA 0.280 63.433 63.100 0.088 0.000 0.763 22 P CB 0.227 31.951 31.700 0.041 0.000 0.807 23 H N -2.303 116.820 119.070 0.089 0.000 3.014 23 H HA 0.062 4.808 4.556 0.317 0.000 0.337 23 H C -1.837 173.552 175.328 0.101 0.000 1.320 23 H CA -0.818 55.334 56.048 0.174 0.000 1.128 23 H CB 1.193 30.990 29.762 0.059 0.000 1.862 23 H HN -0.132 7.841 8.280 -0.510 0.000 0.536 24 G N -0.113 108.859 108.800 0.287 0.000 3.039 24 G HA2 0.313 4.290 3.960 0.029 0.000 0.159 24 G HA3 0.313 4.377 3.960 0.174 0.000 0.159 24 G C -2.682 172.296 174.900 0.130 0.000 1.284 24 G CA -1.171 44.017 45.100 0.147 0.000 0.996 24 G HN 0.251 8.905 8.290 0.607 0.000 0.592 25 P HA 0.028 4.471 4.420 0.039 0.000 0.271 25 P C -1.420 175.932 177.300 0.088 0.000 1.216 25 P CA -0.366 62.779 63.100 0.075 0.000 0.771 25 P CB 0.637 32.381 31.700 0.073 0.000 0.864 26 V N 3.390 123.299 119.914 -0.007 0.000 2.364 26 V HA 0.139 4.302 4.120 0.071 0.000 0.272 26 V C -1.794 174.341 176.094 0.069 0.000 1.036 26 V CA -0.534 61.759 62.300 -0.012 0.000 0.880 26 V CB 0.457 32.192 31.823 -0.146 0.000 0.991 26 V HN 0.030 8.206 8.190 -0.022 0.000 0.460 27 V N 8.259 128.251 119.914 0.131 0.000 2.971 27 V HA 0.302 4.463 4.120 0.069 0.000 0.309 27 V C 0.375 176.530 176.094 0.103 0.000 1.130 27 V CA -1.702 60.654 62.300 0.094 0.000 0.964 27 V CB 3.917 35.788 31.823 0.081 0.000 1.029 27 V HN -0.358 7.960 8.190 0.214 0.000 0.427 28 G N 2.548 111.395 108.800 0.078 0.000 2.545 28 G HA2 -0.282 3.731 3.960 0.088 0.000 0.222 28 G HA3 -0.282 3.718 3.960 0.066 0.000 0.222 28 G C 1.622 176.564 174.900 0.070 0.000 1.126 28 G CA 2.590 47.736 45.100 0.077 0.000 0.754 28 G HN 0.427 8.756 8.290 0.065 0.000 0.583 29 S N -1.883 113.854 115.700 0.062 0.000 2.382 29 S HA -0.120 4.371 4.470 0.035 0.000 0.228 29 S C 1.164 175.791 174.600 0.045 0.000 1.027 29 S CA 2.573 60.801 58.200 0.046 0.000 0.991 29 S CB -0.002 63.223 63.200 0.041 0.000 0.823 29 S HN -0.170 8.155 8.310 0.063 0.022 0.469 30 T N 1.044 115.645 114.554 0.080 0.000 3.043 30 T HA 0.268 4.610 4.350 -0.014 0.000 0.272 30 T C 0.451 175.241 174.700 0.150 0.000 0.990 30 T CA 0.439 62.574 62.100 0.058 0.000 0.897 30 T CB 1.327 70.243 68.868 0.080 0.000 1.111 30 T HN -0.083 8.096 8.240 0.108 0.125 0.529 31 R N 3.048 123.665 120.500 0.195 0.000 2.091 31 R HA -0.390 4.194 4.340 0.408 0.000 0.238 31 R C 0.968 177.375 176.300 0.178 0.000 1.136 31 R CA 4.238 60.488 56.100 0.249 0.000 0.959 31 R CB -0.136 30.259 30.300 0.157 0.000 0.856 31 R HN 0.773 8.874 8.270 0.143 0.256 0.437 32 R N -1.861 118.692 120.500 0.089 0.000 2.083 32 R HA -0.294 4.083 4.340 0.062 0.000 0.237 32 R C 1.708 178.007 176.300 -0.003 0.000 1.137 32 R CA 3.380 59.505 56.100 0.042 0.000 0.951 32 R CB -0.627 29.677 30.300 0.006 0.000 0.851 32 R HN -0.464 7.853 8.270 0.077 0.000 0.434 33 L N -2.016 119.166 121.223 -0.068 0.000 2.079 33 L HA -0.321 3.946 4.340 -0.121 0.000 0.210 33 L C 1.796 178.559 176.870 -0.179 0.000 1.081 33 L CA 2.908 57.646 54.840 -0.169 0.000 0.752 33 L CB -0.369 41.520 42.059 -0.284 0.000 0.896 33 L HN -0.329 7.865 8.230 -0.059 0.000 0.433 34 Y N -2.124 118.182 120.300 0.010 0.000 2.242 34 Y HA -0.483 4.073 4.550 0.010 0.000 0.291 34 Y C 2.280 178.175 175.900 -0.008 0.000 1.137 34 Y CA 3.740 61.845 58.100 0.008 0.000 1.181 34 Y CB -0.619 37.849 38.460 0.013 0.000 0.989 34 Y HN -0.435 7.722 8.280 -0.042 0.098 0.527 35 E N -0.865 119.423 120.200 0.146 0.000 2.110 35 E HA -0.442 3.946 4.350 0.063 0.000 0.193 35 E C 2.288 178.840 176.600 -0.080 0.000 0.988 35 E CA 3.155 59.584 56.400 0.048 0.000 0.804 35 E CB -0.443 29.311 29.700 0.091 0.000 0.745 35 E HN -0.045 8.320 8.360 0.158 0.089 0.458 36 K N -0.496 119.874 120.400 -0.049 0.000 2.097 36 K HA -0.295 3.966 4.320 -0.099 0.000 0.205 36 K C 2.088 178.685 176.600 -0.006 0.000 1.050 36 K CA 3.074 59.324 56.287 -0.062 0.000 0.938 36 K CB -0.091 32.365 32.500 -0.074 0.000 0.718 36 K HN -0.173 8.054 8.250 -0.026 0.008 0.442 37 K N -1.423 118.979 120.400 0.004 0.000 2.057 37 K HA -0.264 4.080 4.320 0.039 0.000 0.207 37 K C 2.534 179.155 176.600 0.035 0.000 1.049 37 K CA 3.487 59.797 56.287 0.038 0.000 0.931 37 K CB -0.101 32.441 32.500 0.071 0.000 0.714 37 K HN -0.594 7.575 8.250 -0.001 0.080 0.440 38 I N -1.246 119.321 120.570 -0.005 0.000 2.315 38 I HA -0.430 3.724 4.170 -0.027 0.000 0.248 38 I C 1.450 177.463 176.117 -0.172 0.000 1.117 38 I CA 3.680 64.943 61.300 -0.062 0.000 1.404 38 I CB -0.263 37.722 38.000 -0.024 0.000 1.071 38 I HN -0.504 7.708 8.210 0.004 0.000 0.419 39 F N 1.672 121.371 119.950 -0.419 0.000 2.102 39 F HA -0.397 3.888 4.527 -0.404 0.000 0.298 39 F C 1.757 177.465 175.800 -0.154 0.000 1.105 39 F CA 3.686 61.463 58.000 -0.371 0.000 1.239 39 F CB 0.341 39.123 39.000 -0.364 0.000 0.991 39 F HN -0.461 7.644 8.300 -0.169 0.094 0.474 40 E N 0.070 120.356 120.200 0.144 0.000 2.077 40 E HA -0.489 3.948 4.350 0.144 0.000 0.193 40 E C 1.851 178.431 176.600 -0.035 0.000 0.989 40 E CA 3.474 59.927 56.400 0.089 0.000 0.800 40 E CB -0.191 29.568 29.700 0.098 0.000 0.746 40 E HN -0.072 8.385 8.360 0.162 0.000 0.452 41 Y N 0.243 120.445 120.300 -0.163 0.000 2.133 41 Y HA -0.408 4.051 4.550 -0.151 0.000 0.287 41 Y C 2.025 177.744 175.900 -0.301 0.000 1.134 41 Y CA 3.636 61.603 58.100 -0.221 0.000 1.133 41 Y CB 0.298 38.585 38.460 -0.288 0.000 0.987 41 Y HN -0.563 7.767 8.280 0.083 0.000 0.502 42 E N -2.592 117.452 120.200 -0.260 0.000 2.160 42 E HA -0.411 3.753 4.350 -0.310 0.000 0.195 42 E C 2.802 179.181 176.600 -0.369 0.000 0.991 42 E CA 3.315 59.526 56.400 -0.315 0.000 0.810 42 E CB -0.662 28.910 29.700 -0.213 0.000 0.742 42 E HN 0.149 8.409 8.360 -0.166 0.000 0.466 43 T N 1.976 116.267 114.554 -0.438 0.000 2.746 43 T HA -0.400 3.711 4.350 -0.399 0.000 0.267 43 T C 1.920 176.461 174.700 -0.265 0.000 1.039 43 T CA 4.201 66.073 62.100 -0.379 0.000 1.142 43 T CB -0.277 68.398 68.868 -0.321 0.000 0.866 43 T HN 0.144 8.013 8.240 -0.444 0.105 0.444 44 Q N 0.446 120.069 119.800 -0.295 0.000 2.061 44 Q HA -0.351 3.875 4.340 -0.190 0.000 0.204 44 Q C 2.928 178.765 176.000 -0.271 0.000 0.984 44 Q CA 3.365 59.002 55.803 -0.275 0.000 0.846 44 Q CB -0.286 28.234 28.738 -0.363 0.000 0.902 44 Q HN -0.546 7.444 8.270 -0.323 0.086 0.421 45 R N -2.325 117.966 120.500 -0.348 0.000 2.127 45 R HA -0.239 3.976 4.340 -0.208 0.000 0.238 45 R C 2.094 178.301 176.300 -0.155 0.000 1.134 45 R CA 2.541 58.498 56.100 -0.237 0.000 0.975 45 R CB -0.527 29.640 30.300 -0.223 0.000 0.865 45 R HN -0.577 7.406 8.270 -0.479 0.000 0.447 46 R N -3.781 116.620 120.500 -0.164 0.000 2.235 46 R HA -0.105 4.181 4.340 -0.090 0.000 0.213 46 R C 0.488 176.733 176.300 -0.092 0.000 1.059 46 R CA 1.309 57.340 56.100 -0.115 0.000 0.997 46 R CB 0.428 30.651 30.300 -0.128 0.000 0.884 46 R HN -0.412 7.609 8.270 -0.212 0.121 0.462 47 R N 0.000 120.438 120.500 -0.104 0.000 0.000 47 R HA 0.000 4.305 4.340 -0.058 0.000 0.000 47 R CA 0.000 56.055 56.100 -0.075 0.000 0.000 47 R CB 0.000 30.256 30.300 -0.073 0.000 0.000 47 R HN 0.000 8.015 8.270 -0.136 0.174 0.000