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 2jpq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPITSKYTDE QVEKILAEVA LVLEKHAASP ELTLMIAGNI ATNVLNQRVA DATA SEQUENCE ASQRKLIAEK FAQALMSSLE TPKTHLEHHH HHH 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 P HA 0.367 4.779 4.420 -0.015 0.000 0.226 2 P C -0.645 176.650 177.300 -0.008 0.000 1.758 2 P CA -0.455 62.638 63.100 -0.012 0.000 0.896 2 P CB -1.924 29.763 31.700 -0.021 0.000 1.784 3 I N -5.755 114.819 120.570 0.006 0.000 2.676 3 I HA -0.050 4.124 4.170 0.008 0.000 0.259 3 I C -0.094 176.036 176.117 0.021 0.000 1.194 3 I CA 1.025 62.333 61.300 0.014 0.000 1.473 3 I CB 0.070 38.083 38.000 0.021 0.000 1.096 3 I HN -0.488 7.624 8.210 0.010 0.104 0.443 4 T N 1.841 116.410 114.554 0.024 0.000 2.912 4 T HA 0.307 4.683 4.350 0.043 0.000 0.288 4 T C -0.704 173.971 174.700 -0.041 0.000 1.030 4 T CA -1.028 61.094 62.100 0.036 0.000 1.020 4 T CB 3.046 71.974 68.868 0.101 0.000 1.056 4 T HN -0.554 7.669 8.240 0.020 0.030 0.480 5 S N 2.844 118.474 115.700 -0.116 0.000 2.593 5 S HA -0.236 4.079 4.470 -0.258 0.000 0.300 5 S C 0.418 174.692 174.600 -0.544 0.000 1.267 5 S CA 1.364 59.336 58.200 -0.380 0.000 1.065 5 S CB 0.408 63.257 63.200 -0.584 0.000 0.807 5 S HN 0.234 8.526 8.310 -0.029 0.000 0.499 6 K N 6.619 126.791 120.400 -0.380 0.000 2.110 6 K HA -0.004 4.235 4.320 -0.135 0.000 0.260 6 K C -1.151 175.292 176.600 -0.262 0.000 1.126 6 K CA -0.213 55.936 56.287 -0.229 0.000 1.005 6 K CB -2.389 30.042 32.500 -0.114 0.000 1.336 6 K HN 0.169 8.236 8.250 -0.305 0.000 0.369 7 Y N 4.929 125.235 120.300 0.011 0.000 2.326 7 Y HA 0.013 4.568 4.550 0.007 0.000 0.324 7 Y C -0.212 175.693 175.900 0.009 0.000 1.291 7 Y CA -0.707 57.398 58.100 0.009 0.000 1.348 7 Y CB 0.671 39.136 38.460 0.009 0.000 1.294 7 Y HN -0.402 7.777 8.280 -0.114 0.032 0.525 8 T N 3.527 118.187 114.554 0.178 0.000 2.831 8 T HA -0.076 4.318 4.350 0.073 0.000 0.291 8 T C 0.913 175.667 174.700 0.090 0.000 0.981 8 T CA 0.585 62.744 62.100 0.098 0.000 1.174 8 T CB 0.449 69.360 68.868 0.071 0.000 0.929 8 T HN 0.132 8.494 8.240 0.204 0.000 0.532 9 D N 7.843 128.283 120.400 0.067 0.000 2.097 9 D HA -0.413 4.268 4.640 0.070 0.000 0.195 9 D C 2.068 178.389 176.300 0.035 0.000 0.989 9 D CA 3.514 57.547 54.000 0.055 0.000 0.827 9 D CB -0.478 40.349 40.800 0.045 0.000 0.966 9 D HN 0.419 8.824 8.370 0.058 0.000 0.456 10 E N -0.076 120.141 120.200 0.028 0.000 2.153 10 E HA -0.371 3.983 4.350 0.006 0.000 0.194 10 E C 1.897 178.503 176.600 0.010 0.000 0.988 10 E CA 2.858 59.267 56.400 0.014 0.000 0.811 10 E CB -0.376 29.332 29.700 0.013 0.000 0.746 10 E HN 0.126 8.505 8.360 0.032 0.000 0.466 11 Q N -0.308 119.504 119.800 0.019 0.000 2.050 11 Q HA -0.257 4.085 4.340 0.003 0.000 0.202 11 Q C 2.307 178.304 176.000 -0.005 0.000 0.980 11 Q CA 3.156 58.965 55.803 0.010 0.000 0.840 11 Q CB -0.261 28.491 28.738 0.025 0.000 0.898 11 Q HN -0.008 8.173 8.270 0.032 0.107 0.424 12 V N 0.116 120.033 119.914 0.005 0.000 2.287 12 V HA -0.527 3.569 4.120 -0.040 0.000 0.248 12 V C 1.853 177.938 176.094 -0.015 0.000 1.053 12 V CA 4.210 66.504 62.300 -0.010 0.000 1.027 12 V CB -1.043 30.792 31.823 0.020 0.000 0.646 12 V HN -0.068 8.140 8.190 0.030 0.000 0.447 13 E N -0.039 120.156 120.200 -0.010 0.000 2.058 13 E HA -0.412 3.923 4.350 -0.025 0.000 0.194 13 E C 2.427 179.011 176.600 -0.026 0.000 0.997 13 E CA 3.733 60.119 56.400 -0.022 0.000 0.801 13 E CB -0.213 29.471 29.700 -0.026 0.000 0.746 13 E HN -0.399 7.961 8.360 -0.000 0.000 0.450 14 K N -1.665 118.722 120.400 -0.021 0.000 2.097 14 K HA -0.216 4.090 4.320 -0.023 0.000 0.205 14 K C 2.803 179.389 176.600 -0.023 0.000 1.050 14 K CA 2.119 58.393 56.287 -0.021 0.000 0.938 14 K CB -0.397 32.094 32.500 -0.015 0.000 0.718 14 K HN -0.306 7.854 8.250 -0.015 0.081 0.442 15 I N 0.315 120.868 120.570 -0.028 0.000 2.179 15 I HA -0.456 3.696 4.170 -0.031 0.000 0.242 15 I C 2.007 178.107 176.117 -0.029 0.000 1.088 15 I CA 4.199 65.479 61.300 -0.034 0.000 1.357 15 I CB -0.188 37.781 38.000 -0.052 0.000 1.051 15 I HN 0.144 8.337 8.210 -0.028 0.000 0.409 16 L N -1.263 119.944 121.223 -0.027 0.000 2.042 16 L HA -0.484 3.845 4.340 -0.019 0.000 0.210 16 L C 2.015 178.873 176.870 -0.021 0.000 1.076 16 L CA 3.288 58.115 54.840 -0.022 0.000 0.749 16 L CB -0.851 41.196 42.059 -0.021 0.000 0.893 16 L HN 0.065 8.279 8.230 -0.028 0.000 0.432 17 A N -1.148 121.657 122.820 -0.025 0.000 1.877 17 A HA -0.392 3.912 4.320 -0.026 0.000 0.216 17 A C 2.280 179.854 177.584 -0.017 0.000 1.186 17 A CA 3.291 55.314 52.037 -0.024 0.000 0.620 17 A CB -1.075 17.908 19.000 -0.028 0.000 0.822 17 A HN 0.178 8.224 8.150 -0.027 0.088 0.443 18 E N -1.319 118.871 120.200 -0.016 0.000 2.106 18 E HA -0.308 4.037 4.350 -0.008 0.000 0.192 18 E C 2.628 179.225 176.600 -0.005 0.000 0.984 18 E CA 2.790 59.184 56.400 -0.010 0.000 0.806 18 E CB -0.033 29.660 29.700 -0.012 0.000 0.750 18 E HN -0.518 7.831 8.360 -0.019 0.000 0.458 19 V N 0.209 120.117 119.914 -0.009 0.000 2.295 19 V HA -0.411 3.707 4.120 -0.003 0.000 0.246 19 V C 2.051 178.146 176.094 0.002 0.000 1.049 19 V CA 3.840 66.137 62.300 -0.005 0.000 1.024 19 V CB -0.872 30.944 31.823 -0.011 0.000 0.648 19 V HN 0.093 8.275 8.190 -0.014 0.000 0.447 20 A N -0.429 122.390 122.820 -0.002 0.000 1.972 20 A HA -0.260 4.063 4.320 0.005 0.000 0.219 20 A C 2.063 179.651 177.584 0.007 0.000 1.169 20 A CA 3.129 55.167 52.037 0.001 0.000 0.635 20 A CB -0.835 18.161 19.000 -0.007 0.000 0.810 20 A HN 0.268 8.306 8.150 -0.007 0.107 0.446 21 L N -1.438 119.788 121.223 0.004 0.000 2.046 21 L HA -0.332 4.010 4.340 0.003 0.000 0.208 21 L C 1.840 178.725 176.870 0.025 0.000 1.077 21 L CA 3.102 57.947 54.840 0.007 0.000 0.747 21 L CB 0.144 42.203 42.059 0.001 0.000 0.896 21 L HN -0.185 7.937 8.230 -0.001 0.108 0.432 22 V N -0.875 119.061 119.914 0.037 0.000 2.427 22 V HA -0.526 3.654 4.120 0.100 0.000 0.248 22 V C 1.922 178.081 176.094 0.108 0.000 1.051 22 V CA 4.802 67.150 62.300 0.080 0.000 1.048 22 V CB -0.336 31.523 31.823 0.060 0.000 0.666 22 V HN -0.413 7.702 8.190 0.024 0.090 0.456 23 L N -1.613 119.645 121.223 0.059 0.000 2.017 23 L HA -0.480 3.898 4.340 0.063 0.000 0.208 23 L C 2.226 179.133 176.870 0.063 0.000 1.073 23 L CA 3.263 58.137 54.840 0.056 0.000 0.745 23 L CB -0.877 41.199 42.059 0.028 0.000 0.894 23 L HN -0.416 7.744 8.230 0.038 0.092 0.432 24 E N -0.433 119.790 120.200 0.039 0.000 2.110 24 E HA -0.324 4.039 4.350 0.021 0.000 0.193 24 E C 2.572 179.180 176.600 0.014 0.000 0.988 24 E CA 2.639 59.052 56.400 0.022 0.000 0.804 24 E CB -0.635 29.069 29.700 0.006 0.000 0.745 24 E HN 0.035 8.413 8.360 0.030 0.000 0.458 25 K N -1.501 118.910 120.400 0.017 0.000 2.281 25 K HA -0.234 4.039 4.320 -0.077 0.000 0.203 25 K C 0.915 177.411 176.600 -0.172 0.000 1.046 25 K CA 2.245 58.500 56.287 -0.054 0.000 0.938 25 K CB 0.063 32.555 32.500 -0.013 0.000 0.737 25 K HN 0.078 8.151 8.250 0.038 0.199 0.458 26 H N -4.490 114.577 119.070 -0.005 0.000 2.785 26 H HA 0.147 4.701 4.556 -0.004 0.000 0.268 26 H C -1.763 173.563 175.328 -0.004 0.000 1.153 26 H CA -0.561 55.484 56.048 -0.005 0.000 1.111 26 H CB 0.761 30.520 29.762 -0.005 0.000 1.633 26 H HN -0.776 7.433 8.280 0.152 0.163 0.576 27 A N -0.943 121.921 122.820 0.073 0.000 2.687 27 A HA -0.415 3.923 4.320 0.030 0.000 0.299 27 A C -0.961 176.653 177.584 0.050 0.000 1.497 27 A CA 0.634 52.697 52.037 0.044 0.000 0.751 27 A CB -2.070 16.945 19.000 0.026 0.000 1.048 27 A HN -0.227 7.751 8.150 0.051 0.203 0.464 28 A N -0.945 121.910 122.820 0.058 0.000 2.492 28 A HA -0.049 4.295 4.320 0.040 0.000 0.254 28 A C 0.118 177.718 177.584 0.025 0.000 1.091 28 A CA 0.314 52.375 52.037 0.040 0.000 0.768 28 A CB 0.850 19.871 19.000 0.034 0.000 1.028 28 A HN -0.058 8.022 8.150 0.068 0.110 0.498 29 S N 4.805 120.517 115.700 0.020 0.000 2.589 29 S HA 0.229 4.708 4.470 0.015 0.000 0.265 29 S C 0.297 174.905 174.600 0.014 0.000 1.342 29 S CA -2.265 55.944 58.200 0.015 0.000 1.005 29 S CB -0.389 62.819 63.200 0.013 0.000 0.909 29 S HN -0.131 8.191 8.310 0.020 0.000 0.555 30 P HA -0.259 4.169 4.420 0.014 0.000 0.215 30 P C 1.589 178.897 177.300 0.013 0.000 1.157 30 P CA 2.610 65.718 63.100 0.013 0.000 0.874 30 P CB -0.215 31.493 31.700 0.012 0.000 0.790 31 E N -2.234 117.973 120.200 0.012 0.000 2.031 31 E HA -0.237 4.121 4.350 0.014 0.000 0.193 31 E C 2.496 179.102 176.600 0.010 0.000 0.994 31 E CA 3.168 59.575 56.400 0.012 0.000 0.800 31 E CB -0.739 28.967 29.700 0.010 0.000 0.752 31 E HN 0.213 8.580 8.360 0.011 0.000 0.447 32 L N 0.007 121.235 121.223 0.008 0.000 2.012 32 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 32 L C 1.722 178.594 176.870 0.003 0.000 1.073 32 L CA 3.183 58.025 54.840 0.003 0.000 0.748 32 L CB -0.347 41.713 42.059 0.003 0.000 0.891 32 L HN -0.489 7.746 8.230 0.009 0.000 0.431 33 T N 1.843 116.402 114.554 0.008 0.000 2.652 33 T HA -0.521 3.833 4.350 0.006 0.000 0.267 33 T C 1.988 176.696 174.700 0.014 0.000 1.039 33 T CA 5.498 67.604 62.100 0.010 0.000 1.153 33 T CB -0.094 68.782 68.868 0.014 0.000 0.863 33 T HN 0.334 8.467 8.240 0.010 0.114 0.428 34 L N 0.975 122.210 121.223 0.020 0.000 2.093 34 L HA -0.256 4.108 4.340 0.038 0.000 0.208 34 L C 1.491 178.378 176.870 0.029 0.000 1.085 34 L CA 3.055 57.914 54.840 0.031 0.000 0.755 34 L CB 0.032 42.110 42.059 0.031 0.000 0.904 34 L HN 0.151 8.391 8.230 0.017 0.000 0.435 35 M N 0.305 119.915 119.600 0.017 0.000 2.229 35 M HA -0.392 4.097 4.480 0.015 0.000 0.264 35 M C 1.923 178.223 176.300 -0.000 0.000 1.063 35 M CA 3.831 59.137 55.300 0.010 0.000 1.114 35 M CB -0.035 32.567 32.600 0.004 0.000 1.387 35 M HN 0.150 8.342 8.290 0.014 0.106 0.420 36 I N -0.114 120.454 120.570 -0.004 0.000 2.226 36 I HA -0.576 3.581 4.170 -0.023 0.000 0.245 36 I C 1.330 177.440 176.117 -0.012 0.000 1.100 36 I CA 3.860 65.151 61.300 -0.014 0.000 1.374 36 I CB -0.448 37.541 38.000 -0.018 0.000 1.057 36 I HN 0.285 8.293 8.210 -0.000 0.201 0.413 37 A N -1.183 121.640 122.820 0.005 0.000 1.940 37 A HA -0.306 4.014 4.320 0.000 0.000 0.219 37 A C 2.012 179.591 177.584 -0.008 0.000 1.176 37 A CA 3.436 55.481 52.037 0.013 0.000 0.631 37 A CB -1.099 17.936 19.000 0.058 0.000 0.814 37 A HN 0.008 8.166 8.150 0.013 0.000 0.446 38 G N -1.836 106.967 108.800 0.004 0.000 2.421 38 G HA2 -0.428 3.517 3.960 -0.025 0.000 0.216 38 G HA3 -0.428 3.533 3.960 0.003 0.000 0.216 38 G C 1.647 176.521 174.900 -0.044 0.000 1.171 38 G CA 1.906 46.997 45.100 -0.015 0.000 0.775 38 G HN -0.053 8.161 8.290 0.018 0.087 0.543 39 N N 2.878 121.558 118.700 -0.034 0.000 2.149 39 N HA -0.297 4.420 4.740 -0.039 0.000 0.188 39 N C 2.257 177.735 175.510 -0.054 0.000 1.019 39 N CA 3.511 56.537 53.050 -0.040 0.000 0.857 39 N CB 0.023 38.490 38.487 -0.034 0.000 0.997 39 N HN -0.100 8.195 8.380 -0.023 0.071 0.426 40 I N 0.134 120.670 120.570 -0.058 0.000 2.099 40 I HA -0.534 3.600 4.170 -0.060 0.000 0.239 40 I C 1.357 177.413 176.117 -0.101 0.000 1.066 40 I CA 4.180 65.438 61.300 -0.070 0.000 1.324 40 I CB -0.336 37.627 38.000 -0.063 0.000 1.037 40 I HN 0.089 8.189 8.210 -0.048 0.082 0.401 41 A N -1.459 121.272 122.820 -0.149 0.000 1.940 41 A HA -0.379 3.801 4.320 -0.233 0.000 0.219 41 A C 1.961 179.450 177.584 -0.158 0.000 1.176 41 A CA 3.387 55.287 52.037 -0.227 0.000 0.631 41 A CB -0.938 17.818 19.000 -0.407 0.000 0.814 41 A HN -0.007 8.060 8.150 -0.138 0.000 0.446 42 T N 0.970 115.457 114.554 -0.111 0.000 2.684 42 T HA -0.553 3.751 4.350 -0.077 0.000 0.267 42 T C 2.295 176.956 174.700 -0.064 0.000 1.036 42 T CA 5.247 67.301 62.100 -0.076 0.000 1.148 42 T CB -0.315 68.521 68.868 -0.053 0.000 0.863 42 T HN 0.249 8.310 8.240 -0.105 0.116 0.436 43 N N 1.067 119.730 118.700 -0.061 0.000 2.166 43 N HA -0.271 4.444 4.740 -0.041 0.000 0.186 43 N C 2.254 177.733 175.510 -0.052 0.000 1.019 43 N CA 3.505 56.525 53.050 -0.050 0.000 0.856 43 N CB -0.021 38.439 38.487 -0.046 0.000 0.993 43 N HN -0.305 8.036 8.380 -0.065 0.000 0.426 44 V N 0.819 120.692 119.914 -0.068 0.000 2.261 44 V HA -0.422 3.667 4.120 -0.051 0.000 0.246 44 V C 1.705 177.765 176.094 -0.056 0.000 1.047 44 V CA 4.405 66.666 62.300 -0.065 0.000 1.015 44 V CB -0.634 31.135 31.823 -0.090 0.000 0.642 44 V HN 0.027 8.085 8.190 -0.082 0.083 0.446 45 L N -3.634 117.549 121.223 -0.067 0.000 2.456 45 L HA -0.319 3.994 4.340 -0.045 0.000 0.224 45 L C 1.593 178.441 176.870 -0.036 0.000 1.148 45 L CA 2.808 57.617 54.840 -0.052 0.000 0.825 45 L CB -1.420 40.602 42.059 -0.061 0.000 0.937 45 L HN 0.481 8.659 8.230 -0.086 0.000 0.450 46 N N -1.648 117.030 118.700 -0.036 0.000 2.439 46 N HA 0.038 4.764 4.740 -0.023 0.000 0.176 46 N C 1.074 176.571 175.510 -0.022 0.000 1.029 46 N CA 2.437 55.471 53.050 -0.027 0.000 0.886 46 N CB 1.626 40.096 38.487 -0.027 0.000 1.057 46 N HN -0.360 7.806 8.380 -0.043 0.189 0.437 47 Q N -4.008 115.778 119.800 -0.024 0.000 2.063 47 Q HA 0.204 4.535 4.340 -0.015 0.000 0.258 47 Q C -0.794 175.196 176.000 -0.018 0.000 0.855 47 Q CA 0.380 56.172 55.803 -0.019 0.000 1.057 47 Q CB 1.288 30.015 28.738 -0.019 0.000 1.267 47 Q HN 0.027 8.280 8.270 -0.029 0.000 0.419 48 R N -0.994 119.495 120.500 -0.018 0.000 3.359 48 R HA 0.175 4.508 4.340 -0.011 0.000 0.098 48 R C -0.718 175.576 176.300 -0.010 0.000 0.779 48 R CA 0.581 56.672 56.100 -0.015 0.000 1.967 48 R CB 2.290 32.576 30.300 -0.024 0.000 1.617 48 R HN -0.448 7.810 8.270 -0.020 0.000 0.469 49 V N 1.347 121.252 119.914 -0.015 0.000 3.036 49 V HA -0.026 4.093 4.120 -0.002 0.000 0.308 49 V C -0.862 175.229 176.094 -0.005 0.000 1.070 49 V CA -1.176 61.118 62.300 -0.009 0.000 1.056 49 V CB 1.824 33.636 31.823 -0.018 0.000 1.084 49 V HN 0.052 8.134 8.190 -0.022 0.094 0.471 50 A N 2.648 125.468 122.820 0.000 0.000 2.401 50 A HA 0.114 4.434 4.320 0.000 0.000 0.259 50 A C -0.127 177.457 177.584 -0.001 0.000 1.103 50 A CA -0.189 51.849 52.037 0.001 0.000 0.789 50 A CB 1.051 20.054 19.000 0.004 0.000 1.035 50 A HN -0.066 8.086 8.150 0.003 0.000 0.491 51 A N 3.662 126.481 122.820 -0.001 0.000 1.908 51 A HA -0.336 3.982 4.320 -0.003 0.000 0.218 51 A C 2.201 179.785 177.584 0.001 0.000 1.181 51 A CA 2.863 54.899 52.037 -0.001 0.000 0.627 51 A CB -0.544 18.456 19.000 -0.001 0.000 0.818 51 A HN 0.659 8.808 8.150 -0.001 0.000 0.445 52 S N -2.590 113.112 115.700 0.003 0.000 2.402 52 S HA -0.173 4.299 4.470 0.005 0.000 0.229 52 S C 1.811 176.415 174.600 0.007 0.000 1.021 52 S CA 2.651 60.854 58.200 0.005 0.000 0.974 52 S CB -0.337 62.865 63.200 0.004 0.000 0.800 52 S HN -0.000 8.311 8.310 0.002 0.000 0.484 53 Q N 0.813 120.617 119.800 0.007 0.000 2.389 53 Q HA -0.025 4.323 4.340 0.013 0.000 0.204 53 Q C 1.456 177.462 176.000 0.011 0.000 0.944 53 Q CA 1.003 56.813 55.803 0.011 0.000 0.908 53 Q CB -0.413 28.332 28.738 0.011 0.000 1.002 53 Q HN 0.139 8.284 8.270 0.005 0.129 0.493 54 R N 0.701 121.204 120.500 0.006 0.000 2.080 54 R HA -0.363 3.974 4.340 -0.005 0.000 0.236 54 R C 2.368 178.673 176.300 0.008 0.000 1.137 54 R CA 3.971 60.071 56.100 0.001 0.000 0.943 54 R CB -0.321 29.977 30.300 -0.004 0.000 0.846 54 R HN -0.216 7.859 8.270 0.004 0.197 0.431 55 K N -2.081 118.326 120.400 0.013 0.000 2.167 55 K HA -0.166 4.167 4.320 0.021 0.000 0.203 55 K C 2.357 178.974 176.600 0.030 0.000 1.052 55 K CA 2.181 58.480 56.287 0.020 0.000 0.956 55 K CB -0.677 31.833 32.500 0.016 0.000 0.735 55 K HN -0.240 8.016 8.250 0.010 0.000 0.451 56 L N 0.893 122.132 121.223 0.027 0.000 2.005 56 L HA -0.232 4.128 4.340 0.032 0.000 0.207 56 L C 1.442 178.340 176.870 0.047 0.000 1.072 56 L CA 3.020 57.879 54.840 0.032 0.000 0.744 56 L CB 0.086 42.160 42.059 0.025 0.000 0.895 56 L HN -0.397 7.846 8.230 0.021 0.000 0.433 57 I N -1.551 119.046 120.570 0.045 0.000 2.493 57 I HA -0.529 3.684 4.170 0.072 0.000 0.254 57 I C 0.993 177.169 176.117 0.099 0.000 1.160 57 I CA 2.984 64.322 61.300 0.063 0.000 1.445 57 I CB 0.026 38.051 38.000 0.040 0.000 1.086 57 I HN 0.663 8.781 8.210 0.032 0.112 0.433 58 A N -0.502 122.365 122.820 0.077 0.000 1.897 58 A HA -0.322 4.075 4.320 0.127 0.000 0.215 58 A C 1.510 179.199 177.584 0.175 0.000 1.181 58 A CA 3.245 55.352 52.037 0.116 0.000 0.620 58 A CB -1.139 17.895 19.000 0.058 0.000 0.821 58 A HN -0.357 7.804 8.150 0.049 0.018 0.443 59 E N -0.891 119.373 120.200 0.106 0.000 2.072 59 E HA -0.354 4.045 4.350 0.083 0.000 0.191 59 E C 2.014 178.664 176.600 0.083 0.000 0.985 59 E CA 3.121 59.571 56.400 0.083 0.000 0.801 59 E CB -0.125 29.605 29.700 0.051 0.000 0.750 59 E HN -0.271 8.064 8.360 0.079 0.073 0.452 60 K N -0.671 119.784 120.400 0.092 0.000 2.063 60 K HA -0.327 4.023 4.320 0.050 0.000 0.208 60 K C 2.147 178.812 176.600 0.108 0.000 1.048 60 K CA 3.240 59.577 56.287 0.083 0.000 0.928 60 K CB -0.146 32.405 32.500 0.084 0.000 0.713 60 K HN 0.100 8.293 8.250 0.089 0.111 0.442 61 F N 0.115 120.074 119.950 0.014 0.000 2.075 61 F HA -0.454 4.083 4.527 0.017 0.000 0.297 61 F C 0.994 176.801 175.800 0.012 0.000 1.113 61 F CA 3.537 61.545 58.000 0.014 0.000 1.218 61 F CB -0.125 38.883 39.000 0.013 0.000 0.984 61 F HN -0.067 8.220 8.300 0.287 0.186 0.472 62 A N -1.826 120.985 122.820 -0.016 0.000 1.908 62 A HA -0.432 3.706 4.320 -0.303 0.000 0.218 62 A C 2.202 179.700 177.584 -0.144 0.000 1.181 62 A CA 3.367 55.327 52.037 -0.128 0.000 0.627 62 A CB -1.065 17.957 19.000 0.037 0.000 0.818 62 A HN 0.501 8.683 8.150 0.233 0.108 0.445 63 Q N -1.041 118.718 119.800 -0.069 0.000 2.084 63 Q HA -0.300 4.009 4.340 -0.051 0.000 0.202 63 Q C 2.681 178.630 176.000 -0.085 0.000 0.978 63 Q CA 2.862 58.631 55.803 -0.056 0.000 0.844 63 Q CB -0.471 28.255 28.738 -0.019 0.000 0.898 63 Q HN 0.291 8.441 8.270 -0.020 0.108 0.426 64 A N 1.598 124.355 122.820 -0.106 0.000 1.930 64 A HA -0.099 4.182 4.320 -0.066 0.000 0.217 64 A C 2.027 179.509 177.584 -0.170 0.000 1.175 64 A CA 2.748 54.719 52.037 -0.109 0.000 0.627 64 A CB -0.436 18.518 19.000 -0.077 0.000 0.815 64 A HN 0.143 8.238 8.150 -0.093 0.000 0.443 65 L N -1.238 119.797 121.223 -0.313 0.000 2.093 65 L HA -0.258 3.919 4.340 -0.272 0.000 0.208 65 L C 1.844 178.609 176.870 -0.176 0.000 1.085 65 L CA 2.989 57.634 54.840 -0.324 0.000 0.755 65 L CB -0.104 41.618 42.059 -0.563 0.000 0.904 65 L HN 0.347 8.152 8.230 -0.407 0.181 0.435 66 M N -3.730 115.785 119.600 -0.142 0.000 2.175 66 M HA -0.237 4.198 4.480 -0.075 0.000 0.264 66 M C 2.693 178.956 176.300 -0.061 0.000 1.063 66 M CA 1.832 57.083 55.300 -0.083 0.000 1.119 66 M CB -0.745 31.817 32.600 -0.063 0.000 1.377 66 M HN 0.121 8.230 8.290 -0.164 0.082 0.415 67 S N -1.565 114.097 115.700 -0.063 0.000 2.562 67 S HA -0.019 4.429 4.470 -0.037 0.000 0.221 67 S C 0.902 175.479 174.600 -0.039 0.000 0.975 67 S CA 2.088 60.262 58.200 -0.044 0.000 0.918 67 S CB -0.386 62.791 63.200 -0.038 0.000 0.772 67 S HN -0.087 8.073 8.310 -0.079 0.102 0.531 68 S N 0.742 116.413 115.700 -0.049 0.000 2.540 68 S HA 0.099 4.563 4.470 -0.010 0.000 0.218 68 S C -1.438 173.148 174.600 -0.024 0.000 0.977 68 S CA 0.198 58.380 58.200 -0.029 0.000 0.918 68 S CB 0.618 63.796 63.200 -0.038 0.000 0.806 68 S HN -0.404 7.681 8.310 -0.073 0.181 0.496 69 L N 4.012 125.214 121.223 -0.035 0.000 2.454 69 L HA -0.058 4.269 4.340 -0.021 0.000 0.284 69 L C -1.318 175.545 176.870 -0.013 0.000 1.139 69 L CA 0.278 55.103 54.840 -0.025 0.000 0.911 69 L CB -0.070 41.970 42.059 -0.032 0.000 1.262 69 L HN -0.991 7.024 8.230 -0.046 0.187 0.453 70 E N 5.661 125.859 120.200 -0.002 0.000 2.281 70 E HA 0.296 4.642 4.350 -0.006 0.000 0.257 70 E C -0.554 176.048 176.600 0.003 0.000 0.971 70 E CA -1.659 54.742 56.400 0.001 0.000 0.839 70 E CB 2.965 32.673 29.700 0.014 0.000 1.238 70 E HN -0.122 8.239 8.360 0.002 0.000 0.412 71 T N -2.940 111.613 114.554 -0.001 0.000 2.816 71 T HA 0.404 4.757 4.350 0.004 0.000 0.299 71 T C -2.164 172.528 174.700 -0.014 0.000 1.230 71 T CA -3.172 58.926 62.100 -0.002 0.000 1.007 71 T CB 0.973 69.840 68.868 -0.002 0.000 1.289 71 T HN -0.358 7.878 8.240 -0.007 0.000 0.508 72 P HA 0.075 4.477 4.420 -0.029 0.000 0.262 72 P C -1.485 175.756 177.300 -0.099 0.000 1.647 72 P CA 0.084 63.162 63.100 -0.037 0.000 0.865 72 P CB -1.384 30.306 31.700 -0.017 0.000 1.834 73 K N -3.412 116.921 120.400 -0.113 0.000 2.358 73 K HA 0.023 4.229 4.320 -0.191 0.000 0.197 73 K C -0.103 176.296 176.600 -0.335 0.000 1.025 73 K CA -0.649 55.538 56.287 -0.168 0.000 1.104 73 K CB 0.205 32.691 32.500 -0.025 0.000 0.855 73 K HN 0.140 8.232 8.250 -0.073 0.114 0.531 74 T N 1.291 115.678 114.554 -0.278 0.000 2.853 74 T HA -0.201 4.073 4.350 -0.127 0.000 0.298 74 T C -0.707 173.783 174.700 -0.351 0.000 0.978 74 T CA 1.768 63.740 62.100 -0.214 0.000 1.152 74 T CB 0.308 69.112 68.868 -0.107 0.000 0.914 74 T HN -0.302 7.758 8.240 -0.193 0.065 0.539 75 H N 7.912 126.992 119.070 0.017 0.000 2.906 75 H HA 0.175 4.753 4.556 0.037 0.000 0.324 75 H C -0.680 174.656 175.328 0.014 0.000 0.973 75 H CA -0.252 55.809 56.048 0.022 0.000 1.321 75 H CB 1.494 31.264 29.762 0.013 0.000 1.535 75 H HN 0.178 8.476 8.280 0.030 0.000 0.518 76 L N 1.393 122.695 121.223 0.131 0.000 3.546 76 L HA -0.288 4.095 4.340 0.070 0.000 0.668 76 L C -0.760 176.130 176.870 0.033 0.000 1.139 76 L CA 0.427 55.311 54.840 0.073 0.000 1.122 76 L CB -1.871 40.224 42.059 0.059 0.000 1.545 76 L HN 0.431 8.746 8.230 0.142 0.000 0.851 77 E N 3.665 123.870 120.200 0.008 0.000 2.446 77 E HA 0.014 4.358 4.350 -0.009 0.000 0.251 77 E C -0.705 175.882 176.600 -0.022 0.000 1.087 77 E CA -1.305 55.079 56.400 -0.026 0.000 0.937 77 E CB 0.754 30.389 29.700 -0.109 0.000 1.254 77 E HN -0.134 8.243 8.360 0.028 0.000 0.479 78 H N -1.429 117.578 119.070 -0.105 0.000 2.317 78 H HA 0.076 4.527 4.556 -0.176 0.000 0.304 78 H C -0.093 175.112 175.328 -0.206 0.000 1.067 78 H CA 1.482 57.435 56.048 -0.158 0.000 1.352 78 H CB 0.703 30.388 29.762 -0.128 0.000 1.398 78 H HN 0.082 8.403 8.280 0.068 0.000 0.510 79 H N -4.735 114.390 119.070 0.090 0.000 3.038 79 H HA 0.134 4.718 4.556 0.048 0.000 0.362 79 H C -0.879 174.467 175.328 0.029 0.000 1.167 79 H CA -0.445 55.647 56.048 0.075 0.000 1.197 79 H CB 1.928 31.782 29.762 0.154 0.000 1.840 79 H HN -0.354 8.030 8.280 0.172 0.000 0.540 80 H N 4.027 123.224 119.070 0.213 0.000 2.813 80 H HA 0.196 4.820 4.556 0.114 0.000 0.312 80 H C -0.552 174.829 175.328 0.088 0.000 1.228 80 H CA 0.290 56.405 56.048 0.112 0.000 1.154 80 H CB -0.204 29.588 29.762 0.051 0.000 1.418 80 H HN 0.128 8.648 8.280 0.400 0.000 0.525 81 H N 0.306 119.428 119.070 0.086 0.000 2.610 81 H HA 0.023 4.559 4.556 -0.033 0.000 0.302 81 H C -1.194 174.157 175.328 0.039 0.000 1.063 81 H CA -0.156 55.905 56.048 0.021 0.000 1.159 81 H CB 0.355 30.130 29.762 0.021 0.000 1.427 81 H HN -0.821 7.530 8.280 0.302 0.110 0.553 82 H N 0.392 119.378 119.070 -0.139 0.000 2.622 82 H HA 0.157 4.640 4.556 -0.121 0.000 0.363 82 H C -1.488 173.706 175.328 -0.224 0.000 1.151 82 H CA -0.840 55.124 56.048 -0.139 0.000 1.184 82 H CB 1.976 31.699 29.762 -0.065 0.000 1.643 82 H HN -0.313 7.874 8.280 0.076 0.138 0.531 83 H N 0.000 118.746 119.070 -0.541 0.000 2.539 83 H HA 0.000 4.494 4.556 -0.103 0.000 0.296 83 H CA 0.000 55.862 56.048 -0.310 0.000 1.023 83 H CB 0.000 29.625 29.762 -0.228 0.000 1.292 83 H HN 0.000 7.856 8.280 -0.706 0.000 0.496