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 1ehs_1_A DATA FIRST_RESID 1 DATA SEQUENCE STQSNKKDLc EHYRQIAKES cKKGFLGVRD GTAGAcFGAQ IMVAAKGc 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 S HA 0.000 4.475 4.470 0.008 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.206 58.200 0.009 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 T N 3.371 117.931 114.554 0.011 0.000 2.812 2 T HA 0.031 4.386 4.350 0.009 0.000 0.264 2 T C -0.055 174.652 174.700 0.011 0.000 1.042 2 T CA 1.478 63.584 62.100 0.010 0.000 1.140 2 T CB 0.424 69.298 68.868 0.011 0.000 0.870 2 T HN -0.075 8.172 8.240 0.012 0.000 0.445 3 Q N 0.224 120.033 119.800 0.014 0.000 2.372 3 Q HA 0.297 4.645 4.340 0.015 0.000 0.273 3 Q C -1.800 174.210 176.000 0.016 0.000 1.078 3 Q CA -0.467 55.345 55.803 0.016 0.000 0.806 3 Q CB 1.897 30.648 28.738 0.020 0.000 1.332 3 Q HN -0.395 7.884 8.270 0.014 0.000 0.435 4 S N 0.297 116.006 115.700 0.015 0.000 3.792 4 S HA 0.116 4.594 4.470 0.015 0.000 0.229 4 S C 1.233 175.841 174.600 0.014 0.000 1.118 4 S CA 0.893 59.102 58.200 0.014 0.000 0.877 4 S CB 1.298 64.505 63.200 0.011 0.000 1.077 4 S HN 0.380 8.699 8.310 0.015 0.000 0.546 5 N N 1.897 120.604 118.700 0.013 0.000 2.216 5 N HA -0.106 4.641 4.740 0.010 0.000 0.183 5 N C 0.579 176.100 175.510 0.018 0.000 1.017 5 N CA 1.684 54.742 53.050 0.013 0.000 0.861 5 N CB -0.414 38.079 38.487 0.010 0.000 0.986 5 N HN 0.039 8.426 8.380 0.012 0.000 0.428 6 K N 0.771 121.184 120.400 0.022 0.000 2.773 6 K HA -0.097 4.245 4.320 0.036 0.000 0.222 6 K C -1.467 175.157 176.600 0.040 0.000 0.985 6 K CA -0.104 56.203 56.287 0.032 0.000 1.126 6 K CB -0.744 31.774 32.500 0.029 0.000 0.919 6 K HN -0.114 8.100 8.250 0.019 0.047 0.487 7 K N -1.033 119.387 120.400 0.034 0.000 2.156 7 K HA 0.014 4.361 4.320 0.046 0.000 0.271 7 K C -1.323 175.302 176.600 0.041 0.000 0.995 7 K CA -1.011 55.299 56.287 0.038 0.000 0.890 7 K CB 0.629 33.146 32.500 0.029 0.000 1.073 7 K HN -0.734 7.384 8.250 0.026 0.148 0.454 8 D N 1.114 121.550 120.400 0.059 0.000 4.201 8 D HA -0.247 4.457 4.640 0.106 0.000 0.238 8 D C -0.949 175.379 176.300 0.046 0.000 1.070 8 D CA 1.220 55.261 54.000 0.068 0.000 1.208 8 D CB -1.162 39.667 40.800 0.049 0.000 0.825 8 D HN 0.091 8.658 8.370 0.062 -0.161 0.404 9 L N -6.963 114.324 121.223 0.106 0.000 1.687 9 L HA -0.213 4.141 4.340 0.023 0.000 0.500 9 L C -0.470 176.513 176.870 0.189 0.000 0.747 9 L CA 1.188 56.075 54.840 0.077 0.000 2.904 9 L CB -1.176 40.904 42.059 0.034 0.000 0.918 9 L HN -0.494 7.902 8.230 0.156 -0.073 0.684 10 c N 2.456 121.178 118.600 0.205 0.000 2.568 10 c HA -0.071 4.740 4.570 0.401 0.000 0.284 10 c C 1.836 176.037 174.090 0.184 0.000 1.338 10 c CA 1.740 58.213 56.329 0.239 0.000 1.724 10 c CB -0.885 41.703 42.510 0.129 0.000 2.131 10 c HN 0.203 8.517 8.230 0.140 0.000 0.513 11 E N -0.445 119.831 120.200 0.127 0.000 2.097 11 E HA -0.539 3.860 4.350 0.081 0.000 0.196 11 E C 1.595 178.268 176.600 0.121 0.000 1.000 11 E CA 3.418 59.881 56.400 0.106 0.000 0.804 11 E CB -1.091 28.660 29.700 0.085 0.000 0.740 11 E HN 0.384 8.814 8.360 0.116 0.000 0.454 12 H N -0.752 118.347 119.070 0.048 0.000 2.352 12 H HA -0.249 4.312 4.556 0.007 0.000 0.299 12 H C 2.097 177.434 175.328 0.015 0.000 1.097 12 H CA 3.523 59.574 56.048 0.005 0.000 1.311 12 H CB -0.048 29.686 29.762 -0.048 0.000 1.377 12 H HN 0.102 8.521 8.280 0.215 -0.010 0.504 13 Y N -1.478 118.817 120.300 -0.008 0.000 2.096 13 Y HA -0.406 4.105 4.550 -0.064 0.000 0.278 13 Y C 2.195 178.047 175.900 -0.079 0.000 1.192 13 Y CA 3.861 61.933 58.100 -0.047 0.000 1.143 13 Y CB -0.536 37.923 38.460 -0.002 0.000 0.963 13 Y HN -0.395 8.013 8.280 0.255 0.025 0.505 14 R N -3.857 116.704 120.500 0.102 0.000 2.153 14 R HA -0.225 4.128 4.340 0.021 0.000 0.218 14 R C 1.534 177.825 176.300 -0.016 0.000 1.072 14 R CA 1.671 57.787 56.100 0.026 0.000 0.990 14 R CB -1.314 28.997 30.300 0.018 0.000 0.889 14 R HN -0.792 7.433 8.270 0.127 0.121 0.452 15 Q N -1.274 118.488 119.800 -0.064 0.000 2.112 15 Q HA -0.231 4.067 4.340 -0.071 0.000 0.206 15 Q C 2.236 178.133 176.000 -0.171 0.000 0.987 15 Q CA 2.383 58.101 55.803 -0.142 0.000 0.858 15 Q CB 0.019 28.619 28.738 -0.231 0.000 0.905 15 Q HN 0.103 8.178 8.270 -0.034 0.175 0.420 16 I N -1.570 118.880 120.570 -0.200 0.000 2.226 16 I HA -0.468 3.622 4.170 -0.133 0.000 0.245 16 I C 1.343 177.436 176.117 -0.040 0.000 1.100 16 I CA 2.794 64.025 61.300 -0.116 0.000 1.374 16 I CB -0.660 37.289 38.000 -0.086 0.000 1.057 16 I HN 0.303 8.360 8.210 -0.256 0.000 0.413 17 A N -3.212 119.600 122.820 -0.013 0.000 2.245 17 A HA -0.433 3.893 4.320 0.009 0.000 0.217 17 A C 1.021 178.613 177.584 0.013 0.000 1.171 17 A CA 2.432 54.471 52.037 0.004 0.000 0.688 17 A CB -0.905 18.095 19.000 0.001 0.000 0.781 17 A HN -0.342 7.710 8.150 -0.014 0.090 0.479 18 K N -1.956 118.440 120.400 -0.007 0.000 2.005 18 K HA -0.214 4.121 4.320 0.026 0.000 0.206 18 K C 1.759 178.355 176.600 -0.007 0.000 1.044 18 K CA 2.997 59.286 56.287 0.002 0.000 0.942 18 K CB -0.258 32.238 32.500 -0.006 0.000 0.727 18 K HN -0.402 7.596 8.250 -0.033 0.232 0.439 19 E N -1.326 118.856 120.200 -0.029 0.000 2.401 19 E HA -0.226 4.099 4.350 -0.042 0.000 0.199 19 E C 2.564 179.135 176.600 -0.048 0.000 1.023 19 E CA 1.823 58.199 56.400 -0.041 0.000 0.859 19 E CB -1.294 28.378 29.700 -0.046 0.000 0.780 19 E HN -0.589 7.747 8.360 -0.040 0.000 0.523 20 S N -1.190 114.495 115.700 -0.025 0.000 2.442 20 S HA -0.271 4.181 4.470 -0.030 0.000 0.236 20 S C 0.401 174.993 174.600 -0.013 0.000 1.007 20 S CA 2.572 60.765 58.200 -0.012 0.000 0.965 20 S CB 0.049 63.264 63.200 0.025 0.000 0.773 20 S HN -0.289 7.872 8.310 -0.015 0.140 0.504 21 c N -2.490 116.109 118.600 -0.002 0.000 2.878 21 c HA 0.111 4.823 4.570 0.237 0.000 0.490 21 c C 1.276 175.386 174.090 0.034 0.000 1.339 21 c CA 0.438 56.827 56.329 0.099 0.000 2.353 21 c CB -0.056 42.534 42.510 0.134 0.000 3.174 21 c HN -0.268 7.766 8.230 -0.003 0.195 0.569 22 K N -0.314 120.068 120.400 -0.029 0.000 2.026 22 K HA -0.207 4.117 4.320 0.007 0.000 0.208 22 K C 0.412 176.916 176.600 -0.160 0.000 1.048 22 K CA 1.569 57.825 56.287 -0.051 0.000 0.929 22 K CB 0.090 32.569 32.500 -0.034 0.000 0.713 22 K HN -0.189 8.044 8.250 -0.029 0.000 0.439 23 K N -1.021 119.233 120.400 -0.245 0.000 2.463 23 K HA 0.143 4.316 4.320 -0.245 0.000 0.255 23 K C -0.776 175.572 176.600 -0.421 0.000 0.942 23 K CA -0.408 55.717 56.287 -0.271 0.000 0.814 23 K CB 1.390 33.801 32.500 -0.147 0.000 1.122 23 K HN -0.480 7.656 8.250 -0.190 0.000 0.425 24 G N 3.233 111.730 108.800 -0.504 0.000 2.728 24 G HA2 -0.281 3.523 3.960 -0.260 0.000 0.686 24 G HA3 -0.281 3.524 3.960 -0.259 0.000 0.686 24 G C -1.311 173.184 174.900 -0.674 0.000 1.337 24 G CA -0.448 44.395 45.100 -0.429 0.000 0.861 24 G HN 0.194 8.252 8.290 -0.386 0.000 0.597 25 F N -1.483 118.471 119.950 0.007 0.000 2.875 25 F HA 0.234 4.767 4.527 0.010 0.000 0.334 25 F C -0.889 174.916 175.800 0.008 0.000 1.228 25 F CA -0.305 57.700 58.000 0.009 0.000 1.094 25 F CB 0.610 39.616 39.000 0.010 0.000 1.239 25 F HN -0.114 8.178 8.300 -0.013 0.000 0.509 26 L N -5.452 115.845 121.223 0.123 0.000 3.174 26 L HA 0.823 5.217 4.340 0.090 0.000 0.283 26 L C -0.174 176.722 176.870 0.044 0.000 1.187 26 L CA -0.381 54.507 54.840 0.079 0.000 1.018 26 L CB 1.858 43.958 42.059 0.068 0.000 1.433 26 L HN -0.467 7.808 8.230 0.075 0.000 0.593 27 G N -0.764 108.052 108.800 0.027 0.000 4.079 27 G HA2 0.111 4.085 3.960 0.023 0.000 0.271 27 G HA3 0.111 4.077 3.960 0.009 0.000 0.271 27 G C -0.544 174.357 174.900 0.001 0.000 1.144 27 G CA 0.718 45.828 45.100 0.015 0.000 0.700 27 G HN -0.450 7.857 8.290 0.028 0.000 0.500 28 V N 3.901 123.819 119.914 0.008 0.000 2.231 28 V HA -0.202 3.900 4.120 -0.031 0.000 0.240 28 V C 1.503 177.598 176.094 0.002 0.000 1.039 28 V CA 2.572 64.868 62.300 -0.007 0.000 0.998 28 V CB 0.611 32.435 31.823 0.002 0.000 0.639 28 V HN 0.091 8.194 8.190 0.032 0.106 0.451 29 R N -2.934 117.576 120.500 0.015 0.000 2.535 29 R HA 0.146 4.492 4.340 0.011 0.000 0.323 29 R C -0.767 175.542 176.300 0.015 0.000 0.979 29 R CA -0.221 55.888 56.100 0.015 0.000 1.120 29 R CB 0.373 30.683 30.300 0.017 0.000 1.306 29 R HN -0.007 8.277 8.270 0.025 0.000 0.540 30 D N -2.106 118.305 120.400 0.018 0.000 3.018 30 D HA -0.402 4.250 4.640 0.020 0.000 0.224 30 D C 0.687 176.997 176.300 0.016 0.000 1.185 30 D CA 1.579 55.589 54.000 0.017 0.000 0.858 30 D CB -1.032 39.776 40.800 0.012 0.000 1.112 30 D HN 0.112 8.414 8.370 0.018 0.079 0.415 31 G N -1.548 107.263 108.800 0.019 0.000 2.480 31 G HA2 -0.348 3.624 3.960 0.020 0.000 0.216 31 G HA3 -0.348 3.628 3.960 0.026 0.000 0.216 31 G C -0.008 174.912 174.900 0.033 0.000 1.200 31 G CA 1.723 46.837 45.100 0.024 0.000 0.782 31 G HN 0.228 8.359 8.290 0.020 0.171 0.554 32 T N -3.747 110.833 114.554 0.044 0.000 4.125 32 T HA -0.162 4.218 4.350 0.050 0.000 0.332 32 T C -2.168 172.588 174.700 0.093 0.000 1.001 32 T CA 1.200 63.336 62.100 0.060 0.000 1.514 32 T CB -0.588 68.315 68.868 0.057 0.000 0.855 32 T HN -0.384 7.881 8.240 0.042 0.000 0.490 33 A N 1.854 124.743 122.820 0.116 0.000 2.876 33 A HA 0.475 4.927 4.320 0.220 0.000 0.309 33 A C -0.053 177.622 177.584 0.152 0.000 1.168 33 A CA -0.542 51.613 52.037 0.197 0.000 0.762 33 A CB 0.354 19.513 19.000 0.265 0.000 1.262 33 A HN -0.333 7.869 8.150 0.086 0.000 0.435 34 G N -0.138 108.732 108.800 0.117 0.000 2.442 34 G HA2 -0.293 3.644 3.960 0.073 0.000 0.219 34 G HA3 -0.293 3.704 3.960 0.062 0.000 0.219 34 G C -0.050 174.929 174.900 0.132 0.000 1.141 34 G CA 0.744 45.900 45.100 0.093 0.000 0.763 34 G HN 0.533 8.884 8.290 0.103 0.000 0.554 35 A N -2.369 120.566 122.820 0.191 0.000 2.745 35 A HA -0.411 4.221 4.320 0.373 -0.089 0.296 35 A C -0.474 177.226 177.584 0.194 0.000 1.500 35 A CA 0.587 52.787 52.037 0.272 0.000 0.766 35 A CB -2.446 16.725 19.000 0.285 0.000 1.030 35 A HN -0.534 7.729 8.150 0.187 0.000 0.489 36 c N -8.521 110.170 118.600 0.152 0.000 4.356 36 c HA -0.303 4.451 4.570 0.102 -0.122 0.296 36 c C -0.479 173.748 174.090 0.229 0.000 1.424 36 c CA 0.066 56.480 56.329 0.142 0.000 2.000 36 c CB -3.112 39.469 42.510 0.119 0.000 1.262 36 c HN 0.127 8.372 8.230 0.129 0.063 0.789 37 F N 0.177 120.146 119.950 0.032 0.000 2.370 37 F HA 0.177 4.713 4.527 0.015 0.000 0.356 37 F C -0.049 175.760 175.800 0.015 0.000 0.820 37 F CA 1.052 59.063 58.000 0.018 0.000 1.018 37 F CB 1.042 40.048 39.000 0.011 0.000 1.050 37 F HN 0.020 8.378 8.300 0.166 0.041 0.646 38 G N -0.945 107.900 108.800 0.076 0.000 2.807 38 G HA2 -0.242 3.683 3.960 -0.058 0.000 0.207 38 G HA3 -0.242 3.748 3.960 0.050 0.000 0.207 38 G C -1.383 173.491 174.900 -0.043 0.000 1.151 38 G CA 1.907 47.005 45.100 -0.004 0.000 0.800 38 G HN 0.429 8.811 8.290 0.153 0.000 0.523 39 A N -0.984 121.800 122.820 -0.060 0.000 2.211 39 A HA 0.297 4.573 4.320 -0.073 0.000 0.208 39 A C 1.492 179.000 177.584 -0.128 0.000 1.250 39 A CA 0.789 52.784 52.037 -0.070 0.000 0.935 39 A CB -0.131 18.860 19.000 -0.014 0.000 0.982 39 A HN 0.012 7.930 8.150 -0.088 0.179 0.490 40 Q N -0.389 119.293 119.800 -0.197 0.000 2.096 40 Q HA -0.339 3.912 4.340 -0.149 0.000 0.204 40 Q C 2.365 178.155 176.000 -0.349 0.000 0.982 40 Q CA 3.244 58.889 55.803 -0.264 0.000 0.850 40 Q CB 0.238 28.792 28.738 -0.306 0.000 0.901 40 Q HN -0.533 7.477 8.270 -0.225 0.125 0.422 41 I N -5.155 115.122 120.570 -0.489 0.000 2.142 41 I HA -0.404 3.584 4.170 -0.303 0.000 0.240 41 I C 1.697 177.684 176.117 -0.217 0.000 1.078 41 I CA 3.033 64.125 61.300 -0.346 0.000 1.343 41 I CB -0.419 37.377 38.000 -0.340 0.000 1.046 41 I HN -0.304 7.570 8.210 -0.560 0.000 0.405 42 M N 1.023 120.511 119.600 -0.186 0.000 2.143 42 M HA -0.418 3.986 4.480 -0.126 0.000 0.258 42 M C 2.096 178.274 176.300 -0.202 0.000 1.071 42 M CA 3.631 58.842 55.300 -0.147 0.000 1.088 42 M CB -0.475 32.063 32.600 -0.102 0.000 1.360 42 M HN -0.269 7.900 8.290 -0.202 0.000 0.404 43 V N 0.148 119.910 119.914 -0.252 0.000 2.250 43 V HA -0.556 3.164 4.120 -0.666 0.000 0.253 43 V C 1.194 177.087 176.094 -0.336 0.000 1.065 43 V CA 4.205 66.263 62.300 -0.403 0.000 1.039 43 V CB -0.567 31.091 31.823 -0.275 0.000 0.647 43 V HN -0.468 7.547 8.190 -0.208 0.049 0.446 44 A N -3.644 119.048 122.820 -0.214 0.000 2.225 44 A HA -0.132 4.281 4.320 -0.142 -0.178 0.215 44 A C -0.397 177.108 177.584 -0.131 0.000 1.164 44 A CA 1.651 53.597 52.037 -0.152 0.000 0.710 44 A CB -0.233 18.698 19.000 -0.115 0.000 0.780 44 A HN -0.454 7.429 8.150 -0.206 0.143 0.473 45 A N -4.599 118.134 122.820 -0.145 0.000 3.176 45 A HA 0.111 4.370 4.320 -0.101 0.000 0.265 45 A C -1.662 175.848 177.584 -0.124 0.000 0.936 45 A CA -0.135 51.834 52.037 -0.112 0.000 1.033 45 A CB 0.096 19.049 19.000 -0.077 0.000 1.158 45 A HN -0.404 7.419 8.150 -0.188 0.215 0.485 46 K N -0.125 120.162 120.400 -0.189 0.000 2.757 46 K HA 0.249 4.515 4.320 -0.090 0.000 0.201 46 K C 0.252 176.759 176.600 -0.155 0.000 1.495 46 K CA 0.503 56.685 56.287 -0.175 0.000 1.090 46 K CB 1.562 33.924 32.500 -0.231 0.000 1.796 46 K HN -0.279 7.814 8.250 -0.262 0.000 0.523 47 G N -1.996 106.601 108.800 -0.339 0.000 2.571 47 G HA2 0.117 4.077 3.960 0.000 0.000 0.204 47 G HA3 0.117 4.139 3.960 0.104 0.000 0.204 47 G C -0.947 173.884 174.900 -0.115 0.000 1.315 47 G CA 0.120 45.153 45.100 -0.111 0.000 0.593 47 G HN -0.517 7.443 8.290 -0.550 0.000 1.002 48 c N 0.000 118.442 118.600 -0.263 0.000 2.653 48 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 48 c CA 0.000 56.265 56.329 -0.107 0.000 1.963 48 c CB 0.000 42.447 42.510 -0.105 0.000 2.134 48 c HN 0.000 7.887 8.230 -0.572 0.000 0.568