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 2gpe_1_C DATA FIRST_RESID 2 DATA SEQUENCE GTTTMGVKLD DATRERIKSA ATRIDRTPHW LIKQAIFSYL EQLENS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.917 174.900 0.028 0.000 0.946 2 G CA 0.000 45.113 45.100 0.022 0.000 0.502 3 T N 1.178 115.749 114.554 0.028 0.000 2.876 3 T HA 0.696 5.046 4.350 0.000 0.000 0.289 3 T C -0.601 174.117 174.700 0.029 0.000 1.014 3 T CA 0.200 62.321 62.100 0.035 0.000 0.986 3 T CB 1.792 70.684 68.868 0.039 0.000 1.021 3 T HN 1.022 nan 8.240 nan 0.000 0.458 4 T N -0.904 113.669 114.554 0.032 0.000 2.909 4 T HA 0.619 4.969 4.350 0.000 0.000 0.299 4 T C -0.651 174.067 174.700 0.031 0.000 1.073 4 T CA -0.822 61.293 62.100 0.026 0.000 0.999 4 T CB 1.587 70.467 68.868 0.020 0.000 1.098 4 T HN 0.356 nan 8.240 nan 0.000 0.477 5 T N 3.760 118.331 114.554 0.027 0.000 2.733 5 T HA 0.466 4.816 4.350 0.000 0.000 0.294 5 T C 0.064 174.776 174.700 0.019 0.000 0.956 5 T CA -0.541 61.578 62.100 0.032 0.000 0.987 5 T CB 0.211 69.098 68.868 0.032 0.000 0.920 5 T HN 0.548 nan 8.240 nan 0.000 0.470 6 M N 2.576 122.184 119.600 0.013 0.000 2.264 6 M HA 0.455 4.935 4.480 0.000 0.000 0.352 6 M C 0.838 177.136 176.300 -0.004 0.000 1.173 6 M CA -0.716 54.583 55.300 -0.002 0.000 1.075 6 M CB 1.365 33.956 32.600 -0.016 0.000 1.621 6 M HN 0.663 nan 8.290 nan 0.000 0.457 7 G N 1.772 110.568 108.800 -0.006 0.000 2.325 7 G HA2 0.484 4.444 3.960 0.000 0.000 0.298 7 G HA3 0.484 4.444 3.960 0.000 0.000 0.298 7 G C -1.258 173.631 174.900 -0.018 0.000 1.134 7 G CA -0.410 44.685 45.100 -0.008 0.000 0.876 7 G HN 0.563 nan 8.290 nan 0.000 0.452 8 V N 3.492 123.392 119.914 -0.023 0.000 2.384 8 V HA 0.475 4.595 4.120 0.000 0.000 0.287 8 V C -0.096 175.982 176.094 -0.026 0.000 1.020 8 V CA -1.036 61.244 62.300 -0.032 0.000 0.850 8 V CB 1.274 33.067 31.823 -0.050 0.000 0.987 8 V HN 0.682 nan 8.190 nan 0.000 0.436 9 K N 6.818 127.203 120.400 -0.025 0.000 2.285 9 K HA 0.596 4.916 4.320 0.000 0.000 0.286 9 K C -1.129 175.456 176.600 -0.025 0.000 1.072 9 K CA -0.079 56.196 56.287 -0.021 0.000 0.913 9 K CB 0.789 33.279 32.500 -0.018 0.000 1.067 9 K HN 0.593 nan 8.250 nan 0.000 0.479 10 L N 2.866 124.076 121.223 -0.021 0.000 2.401 10 L HA 0.283 4.623 4.340 0.000 0.000 0.266 10 L C -0.402 176.458 176.870 -0.017 0.000 0.991 10 L CA -1.306 53.520 54.840 -0.023 0.000 0.818 10 L CB 1.947 43.991 42.059 -0.025 0.000 1.321 10 L HN 0.673 nan 8.230 nan 0.000 0.413 11 D N -0.506 119.884 120.400 -0.017 0.000 2.368 11 D HA 0.002 4.642 4.640 0.000 0.000 0.240 11 D C 0.311 176.605 176.300 -0.010 0.000 1.169 11 D CA -0.312 53.680 54.000 -0.012 0.000 0.906 11 D CB 0.817 41.610 40.800 -0.012 0.000 1.187 11 D HN 0.393 nan 8.370 nan 0.000 0.435 12 D N 0.629 121.025 120.400 -0.007 0.000 2.178 12 D HA -0.131 4.509 4.640 0.000 0.000 0.201 12 D C 1.971 178.268 176.300 -0.004 0.000 0.980 12 D CA 1.781 55.778 54.000 -0.005 0.000 0.842 12 D CB -0.483 40.315 40.800 -0.003 0.000 0.948 12 D HN 0.587 nan 8.370 nan 0.000 0.472 13 A N 0.490 123.307 122.820 -0.006 0.000 1.883 13 A HA -0.201 4.119 4.320 0.000 0.000 0.217 13 A C 2.376 179.956 177.584 -0.007 0.000 1.186 13 A CA 2.275 54.309 52.037 -0.006 0.000 0.624 13 A CB -0.957 18.039 19.000 -0.007 0.000 0.822 13 A HN 0.243 nan 8.150 nan 0.000 0.444 14 T N -0.816 113.731 114.554 -0.011 0.000 2.777 14 T HA -0.136 4.214 4.350 0.000 0.000 0.266 14 T C 2.047 176.741 174.700 -0.010 0.000 1.040 14 T CA 1.328 63.420 62.100 -0.014 0.000 1.141 14 T CB -0.263 68.591 68.868 -0.023 0.000 0.868 14 T HN 0.560 nan 8.240 nan 0.000 0.444 15 R N 0.993 121.488 120.500 -0.008 0.000 2.083 15 R HA -0.145 4.195 4.340 0.000 0.000 0.237 15 R C 2.180 178.482 176.300 0.003 0.000 1.137 15 R CA 1.476 57.575 56.100 -0.002 0.000 0.951 15 R CB -0.090 30.210 30.300 -0.001 0.000 0.851 15 R HN 0.289 nan 8.270 nan 0.000 0.434 16 E N 0.333 120.535 120.200 0.002 0.000 2.107 16 E HA -0.144 4.206 4.350 0.000 0.000 0.191 16 E C 2.113 178.716 176.600 0.006 0.000 0.982 16 E CA 0.897 57.299 56.400 0.005 0.000 0.809 16 E CB -0.146 29.556 29.700 0.003 0.000 0.756 16 E HN 0.391 nan 8.360 nan 0.000 0.459 17 R N 0.346 120.848 120.500 0.003 0.000 2.081 17 R HA -0.053 4.287 4.340 0.000 0.000 0.235 17 R C 2.542 178.848 176.300 0.010 0.000 1.131 17 R CA 1.071 57.174 56.100 0.005 0.000 0.960 17 R CB -0.326 29.974 30.300 -0.001 0.000 0.856 17 R HN 0.169 nan 8.270 nan 0.000 0.436 18 I N 0.897 121.473 120.570 0.009 0.000 2.142 18 I HA -0.310 3.860 4.170 0.000 0.000 0.240 18 I C 2.126 178.262 176.117 0.031 0.000 1.078 18 I CA 1.528 62.839 61.300 0.019 0.000 1.343 18 I CB -0.227 37.779 38.000 0.011 0.000 1.046 18 I HN 0.113 nan 8.210 nan 0.000 0.405 19 K N 0.390 120.805 120.400 0.026 0.000 2.063 19 K HA -0.146 4.174 4.320 0.000 0.000 0.208 19 K C 2.306 178.920 176.600 0.024 0.000 1.048 19 K CA 1.787 58.091 56.287 0.028 0.000 0.928 19 K CB -0.224 32.289 32.500 0.021 0.000 0.713 19 K HN 0.168 nan 8.250 nan 0.000 0.442 20 S N 0.651 116.362 115.700 0.018 0.000 2.355 20 S HA -0.134 4.336 4.470 0.000 0.000 0.222 20 S C 2.137 176.748 174.600 0.018 0.000 1.031 20 S CA 1.220 59.428 58.200 0.015 0.000 0.993 20 S CB -0.246 62.961 63.200 0.011 0.000 0.859 20 S HN 0.449 nan 8.310 nan 0.000 0.453 21 A N 1.593 124.429 122.820 0.025 0.000 1.902 21 A HA 0.110 4.430 4.320 0.000 0.000 0.217 21 A C 2.348 179.959 177.584 0.044 0.000 1.181 21 A CA 1.730 53.787 52.037 0.034 0.000 0.623 21 A CB -1.120 17.904 19.000 0.041 0.000 0.818 21 A HN 0.506 nan 8.150 nan 0.000 0.443 22 A N -0.919 121.934 122.820 0.056 0.000 1.877 22 A HA -0.117 4.204 4.320 0.000 0.000 0.216 22 A C 2.318 179.910 177.584 0.015 0.000 1.186 22 A CA 2.388 54.463 52.037 0.064 0.000 0.620 22 A CB -1.395 17.657 19.000 0.088 0.000 0.822 22 A HN 0.425 nan 8.150 nan 0.000 0.443 23 T N -0.459 114.101 114.554 0.011 0.000 2.759 23 T HA -0.152 4.199 4.350 0.000 0.000 0.269 23 T C 2.038 176.729 174.700 -0.015 0.000 1.042 23 T CA 1.631 63.728 62.100 -0.006 0.000 1.140 23 T CB -0.248 68.620 68.868 -0.000 0.000 0.864 23 T HN 0.501 nan 8.240 nan 0.000 0.455 24 R N 0.804 121.301 120.500 -0.005 0.000 2.105 24 R HA -0.008 4.332 4.340 0.000 0.000 0.239 24 R C 2.196 178.485 176.300 -0.019 0.000 1.135 24 R CA 1.278 57.374 56.100 -0.007 0.000 0.967 24 R CB -0.410 29.892 30.300 0.004 0.000 0.861 24 R HN 0.581 nan 8.270 nan 0.000 0.442 25 I N -2.316 118.238 120.570 -0.026 0.000 3.861 25 I HA 0.183 4.353 4.170 0.000 0.000 0.329 25 I C -0.823 175.221 176.117 -0.122 0.000 1.321 25 I CA -0.116 61.150 61.300 -0.056 0.000 1.126 25 I CB 0.327 38.310 38.000 -0.028 0.000 1.018 25 I HN -0.044 nan 8.210 nan 0.000 0.407 26 D N 2.004 122.343 120.400 -0.102 0.000 2.746 26 D HA -0.133 4.507 4.640 0.000 0.000 0.236 26 D C 0.015 176.194 176.300 -0.202 0.000 1.129 26 D CA 0.677 54.601 54.000 -0.126 0.000 0.691 26 D CB -0.404 40.325 40.800 -0.119 0.000 1.077 26 D HN 0.501 nan 8.370 nan 0.000 0.432 27 R N -0.727 119.659 120.500 -0.190 0.000 2.930 27 R HA 0.642 4.982 4.340 0.000 0.000 0.257 27 R C 0.626 176.900 176.300 -0.043 0.000 1.107 27 R CA -0.443 55.512 56.100 -0.242 0.000 0.999 27 R CB 0.761 30.809 30.300 -0.421 0.000 1.209 27 R HN 0.158 nan 8.270 nan 0.000 0.486 28 T N -2.208 112.379 114.554 0.056 0.000 2.934 28 T HA 0.347 4.697 4.350 0.000 0.000 0.283 28 T C -1.935 172.880 174.700 0.192 0.000 1.005 28 T CA -1.775 60.398 62.100 0.122 0.000 1.041 28 T CB 1.720 70.678 68.868 0.150 0.000 1.042 28 T HN 0.113 nan 8.240 nan 0.000 0.505 29 P HA -0.178 nan 4.420 nan 0.000 0.215 29 P C 1.437 178.825 177.300 0.147 0.000 1.153 29 P CA 1.104 64.280 63.100 0.127 0.000 0.853 29 P CB -0.137 31.616 31.700 0.088 0.000 0.788 30 H N -2.112 117.013 119.070 0.091 0.000 2.321 30 H HA -0.170 4.386 4.556 0.000 0.000 0.300 30 H C 2.012 177.395 175.328 0.092 0.000 1.087 30 H CA 1.820 57.908 56.048 0.067 0.000 1.319 30 H CB -0.758 29.044 29.762 0.066 0.000 1.379 30 H HN 0.155 nan 8.280 nan 0.000 0.501 31 W N 1.529 122.883 121.300 0.091 0.000 2.335 31 W HA -0.212 4.447 4.660 -0.001 0.000 0.311 31 W C 2.681 179.183 176.519 -0.029 0.000 1.213 31 W CA 1.712 59.084 57.345 0.045 0.000 1.274 31 W CB -0.620 28.886 29.460 0.076 0.000 1.148 31 W HN 0.216 nan 8.180 nan 0.000 0.498 32 L N 0.438 121.865 121.223 0.340 0.000 2.012 32 L HA -0.229 4.111 4.340 0.000 0.000 0.210 32 L C 2.329 179.121 176.870 -0.129 0.000 1.073 32 L CA 2.027 56.965 54.840 0.164 0.000 0.748 32 L CB -0.576 41.605 42.059 0.203 0.000 0.891 32 L HN 0.063 nan 8.230 nan 0.000 0.431 33 I N -0.305 120.169 120.570 -0.159 0.000 2.179 33 I HA -0.326 3.844 4.170 0.000 0.000 0.242 33 I C 2.542 178.414 176.117 -0.408 0.000 1.088 33 I CA 1.440 62.592 61.300 -0.248 0.000 1.357 33 I CB -0.344 37.517 38.000 -0.232 0.000 1.051 33 I HN 0.225 nan 8.210 nan 0.000 0.409 34 K N 0.214 120.287 120.400 -0.545 0.000 2.057 34 K HA -0.271 4.049 4.320 0.000 0.000 0.207 34 K C 2.184 178.232 176.600 -0.920 0.000 1.049 34 K CA 1.610 57.421 56.287 -0.794 0.000 0.931 34 K CB -0.183 31.912 32.500 -0.675 0.000 0.714 34 K HN 0.160 nan 8.250 nan 0.000 0.440 35 Q N 0.828 120.197 119.800 -0.719 0.000 2.084 35 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 35 Q C 1.842 177.667 176.000 -0.291 0.000 0.978 35 Q CA 1.930 57.411 55.803 -0.536 0.000 0.844 35 Q CB -0.255 27.981 28.738 -0.837 0.000 0.898 35 Q HN 0.311 nan 8.270 nan 0.000 0.426 36 A N 0.217 122.874 122.820 -0.272 0.000 1.883 36 A HA -0.186 4.134 4.320 0.000 0.000 0.217 36 A C 2.126 179.628 177.584 -0.137 0.000 1.186 36 A CA 1.674 53.618 52.037 -0.155 0.000 0.624 36 A CB -0.821 18.087 19.000 -0.152 0.000 0.822 36 A HN 0.499 nan 8.150 nan 0.000 0.444 37 I N -1.596 118.809 120.570 -0.275 0.000 2.179 37 I HA -0.244 3.926 4.170 0.000 0.000 0.242 37 I C 2.245 178.304 176.117 -0.097 0.000 1.088 37 I CA 1.329 62.488 61.300 -0.235 0.000 1.357 37 I CB -0.430 37.327 38.000 -0.404 0.000 1.051 37 I HN 0.287 nan 8.210 nan 0.000 0.409 38 F N 0.880 120.785 119.950 -0.075 0.000 2.171 38 F HA -0.196 4.332 4.527 0.002 0.000 0.300 38 F C 2.818 178.598 175.800 -0.033 0.000 1.090 38 F CA 1.143 59.104 58.000 -0.065 0.000 1.293 38 F CB -1.388 37.547 39.000 -0.109 0.000 1.013 38 F HN -0.022 nan 8.300 nan 0.000 0.486 39 S N -1.085 114.700 115.700 0.143 0.000 2.356 39 S HA -0.226 4.244 4.470 0.000 0.000 0.223 39 S C 1.922 176.590 174.600 0.114 0.000 1.032 39 S CA 1.097 59.358 58.200 0.102 0.000 1.005 39 S CB -0.709 62.535 63.200 0.073 0.000 0.867 39 S HN 0.396 nan 8.310 nan 0.000 0.449 40 Y N 2.071 122.366 120.300 -0.009 0.000 2.200 40 Y HA -0.002 4.549 4.550 0.000 0.000 0.290 40 Y C 1.927 177.827 175.900 0.001 0.000 1.137 40 Y CA 1.027 59.119 58.100 -0.013 0.000 1.163 40 Y CB -0.408 38.032 38.460 -0.034 0.000 0.988 40 Y HN 0.140 nan 8.280 nan 0.000 0.518 41 L N -0.106 121.162 121.223 0.076 0.000 2.083 41 L HA -0.224 4.116 4.340 0.000 0.000 0.209 41 L C 2.542 179.392 176.870 -0.033 0.000 1.083 41 L CA 1.861 56.709 54.840 0.014 0.000 0.752 41 L CB -0.557 41.557 42.059 0.092 0.000 0.899 41 L HN 0.282 nan 8.230 nan 0.000 0.433 42 E N 0.033 120.232 120.200 -0.002 0.000 2.077 42 E HA -0.268 4.082 4.350 0.000 0.000 0.193 42 E C 2.149 178.711 176.600 -0.063 0.000 0.989 42 E CA 1.289 57.677 56.400 -0.020 0.000 0.800 42 E CB 0.063 29.765 29.700 0.005 0.000 0.746 42 E HN 0.550 nan 8.360 nan 0.000 0.452 43 Q N 0.114 119.851 119.800 -0.105 0.000 2.084 43 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 43 Q C 2.418 178.302 176.000 -0.193 0.000 0.978 43 Q CA 1.366 57.079 55.803 -0.151 0.000 0.844 43 Q CB -0.002 28.613 28.738 -0.205 0.000 0.898 43 Q HN 0.350 nan 8.270 nan 0.000 0.426 44 L N 0.181 121.243 121.223 -0.268 0.000 2.044 44 L HA -0.155 4.185 4.340 0.000 0.000 0.205 44 L C 2.137 178.935 176.870 -0.119 0.000 1.075 44 L CA 1.121 55.826 54.840 -0.226 0.000 0.747 44 L CB -0.261 41.640 42.059 -0.264 0.000 0.903 44 L HN 0.222 nan 8.230 nan 0.000 0.435 45 E N 0.313 120.459 120.200 -0.090 0.000 2.150 45 E HA -0.169 4.181 4.350 0.000 0.000 0.193 45 E C 1.454 178.027 176.600 -0.046 0.000 0.985 45 E CA 1.018 57.387 56.400 -0.053 0.000 0.814 45 E CB -0.315 29.364 29.700 -0.035 0.000 0.752 45 E HN 0.617 nan 8.360 nan 0.000 0.466 46 N N 1.075 119.743 118.700 -0.052 0.000 2.906 46 N HA 0.110 4.850 4.740 0.000 0.000 0.282 46 N C -0.283 175.201 175.510 -0.042 0.000 1.293 46 N CA 0.219 53.244 53.050 -0.041 0.000 1.059 46 N CB 0.116 38.581 38.487 -0.037 0.000 1.388 46 N HN -0.085 nan 8.380 nan 0.000 0.533 47 S N 0.000 115.675 115.700 -0.042 0.000 2.498 47 S HA 0.000 4.470 4.470 0.000 0.000 0.327 47 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 47 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 47 S HN 0.000 nan 8.310 nan 0.000 0.517