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 1s6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSSGHIDDDD KHMAERLSEE EIGGLKELFK MIDTDNSGTI TFDELKDGLK DATA SEQUENCE RVGSELMESE IKDLMDAADI DKSGTIDYGE FIAATVH 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 4.562 4.556 0.010 0.000 0.296 1 H C 0.000 175.332 175.328 0.007 0.000 0.993 1 H CA 0.000 56.051 56.048 0.004 0.000 1.023 1 H CB 0.000 29.765 29.762 0.006 0.000 1.292 2 S N 0.818 116.566 115.700 0.081 0.000 2.661 2 S HA 0.496 5.018 4.470 0.086 0.000 0.268 2 S C -1.329 173.314 174.600 0.072 0.000 1.162 2 S CA -1.089 57.157 58.200 0.078 0.000 0.817 2 S CB 2.864 66.103 63.200 0.066 0.000 1.141 2 S HN 0.356 8.687 8.310 0.035 0.000 0.477 3 S N -1.308 114.444 115.700 0.087 0.000 2.998 3 S HA 0.244 4.752 4.470 0.063 0.000 0.256 3 S C -0.596 174.043 174.600 0.064 0.000 0.970 3 S CA -0.487 57.753 58.200 0.067 0.000 1.238 3 S CB 1.744 64.972 63.200 0.046 0.000 1.170 3 S HN 0.256 8.628 8.310 0.102 0.000 0.663 4 G N 1.381 110.256 108.800 0.125 0.000 2.939 4 G HA2 0.099 4.040 3.960 -0.031 0.000 0.210 4 G HA3 0.099 4.088 3.960 0.050 0.000 0.210 4 G C -0.272 174.547 174.900 -0.135 0.000 1.160 4 G CA 0.469 45.587 45.100 0.030 0.000 0.770 4 G HN -0.000 8.408 8.290 0.198 0.000 0.543 5 H N -2.190 116.843 119.070 -0.062 0.000 2.824 5 H HA 0.147 4.624 4.556 -0.131 0.000 0.238 5 H C -0.567 174.636 175.328 -0.209 0.000 0.931 5 H CA 0.063 56.039 56.048 -0.119 0.000 1.090 5 H CB 2.390 32.103 29.762 -0.082 0.000 1.433 5 H HN -0.200 8.192 8.280 0.270 0.049 0.437 6 I N 0.275 120.868 120.570 0.038 0.000 2.256 6 I HA -0.153 4.005 4.170 -0.020 0.000 0.294 6 I C -1.607 174.546 176.117 0.060 0.000 1.127 6 I CA 0.530 61.861 61.300 0.051 0.000 1.247 6 I CB -1.832 36.242 38.000 0.123 0.000 1.460 6 I HN -0.124 8.153 8.210 0.111 0.000 0.511 7 D N 6.672 127.091 120.400 0.031 0.000 2.334 7 D HA -0.001 4.688 4.640 0.081 0.000 0.095 7 D C -1.157 175.192 176.300 0.082 0.000 1.492 7 D CA 0.600 54.632 54.000 0.054 0.000 1.287 7 D CB 1.232 42.033 40.800 0.001 0.000 2.525 7 D HN -0.331 7.973 8.370 -0.109 0.000 0.221 8 D N 1.134 121.543 120.400 0.015 0.000 2.181 8 D HA 0.257 4.948 4.640 0.085 0.000 0.248 8 D C 0.513 176.882 176.300 0.114 0.000 1.020 8 D CA -0.011 54.020 54.000 0.053 0.000 0.891 8 D CB 1.886 42.689 40.800 0.006 0.000 1.187 8 D HN 0.063 8.401 8.370 -0.054 0.000 0.443 9 D N 1.042 121.552 120.400 0.183 0.000 2.309 9 D HA -0.314 4.618 4.640 0.488 0.000 0.212 9 D C 0.872 177.242 176.300 0.117 0.000 0.968 9 D CA 2.745 56.884 54.000 0.233 0.000 0.882 9 D CB 0.041 40.915 40.800 0.123 0.000 0.918 9 D HN 0.382 8.828 8.370 0.128 0.000 0.503 10 D N -2.122 118.303 120.400 0.041 0.000 2.149 10 D HA -0.278 4.372 4.640 0.018 0.000 0.198 10 D C 1.398 177.683 176.300 -0.025 0.000 0.990 10 D CA 2.389 56.392 54.000 0.005 0.000 0.839 10 D CB -0.035 40.756 40.800 -0.014 0.000 0.948 10 D HN 0.042 8.378 8.370 0.037 0.056 0.460 11 K N -3.430 116.915 120.400 -0.091 0.000 2.365 11 K HA -0.036 4.228 4.320 -0.093 0.000 0.197 11 K C 1.902 178.421 176.600 -0.135 0.000 1.042 11 K CA 0.799 56.998 56.287 -0.147 0.000 0.987 11 K CB -0.192 32.166 32.500 -0.237 0.000 0.779 11 K HN -0.605 7.567 8.250 -0.108 0.014 0.484 12 H N -1.370 117.713 119.070 0.022 0.000 2.535 12 H HA 0.034 4.611 4.556 0.036 0.000 0.273 12 H C 1.889 177.228 175.328 0.019 0.000 0.983 12 H CA 2.311 58.374 56.048 0.025 0.000 1.238 12 H CB 0.448 30.221 29.762 0.019 0.000 1.412 12 H HN -0.663 7.428 8.280 -0.028 0.171 0.562 13 M N -1.243 118.423 119.600 0.111 0.000 2.319 13 M HA -0.147 4.376 4.480 0.071 0.000 0.265 13 M C 0.966 177.293 176.300 0.046 0.000 1.068 13 M CA 3.198 58.538 55.300 0.067 0.000 1.118 13 M CB 0.191 32.816 32.600 0.043 0.000 1.395 13 M HN -0.514 7.788 8.290 0.087 0.040 0.435 14 A N -2.719 120.123 122.820 0.037 0.000 2.308 14 A HA 0.082 4.415 4.320 0.023 0.000 0.217 14 A C -0.124 177.485 177.584 0.041 0.000 1.216 14 A CA 1.033 53.086 52.037 0.028 0.000 0.864 14 A CB -0.439 18.569 19.000 0.014 0.000 0.902 14 A HN -0.286 7.855 8.150 0.033 0.028 0.499 15 E N -2.631 117.606 120.200 0.062 0.000 2.887 15 E HA 0.153 4.537 4.350 0.056 0.000 0.206 15 E C -0.258 176.391 176.600 0.082 0.000 0.983 15 E CA -0.493 55.951 56.400 0.073 0.000 1.141 15 E CB 0.642 30.397 29.700 0.091 0.000 1.061 15 E HN -0.647 7.571 8.360 0.075 0.187 0.468 16 R N -2.567 117.974 120.500 0.068 0.000 2.308 16 R HA -0.012 4.366 4.340 0.064 0.000 0.202 16 R C -0.187 176.137 176.300 0.041 0.000 0.898 16 R CA 0.711 56.845 56.100 0.058 0.000 1.046 16 R CB 0.583 30.915 30.300 0.053 0.000 1.026 16 R HN -0.362 7.882 8.270 0.059 0.062 0.512 17 L N -3.325 117.917 121.223 0.032 0.000 2.344 17 L HA 0.377 4.729 4.340 0.020 0.000 0.272 17 L C -0.400 176.481 176.870 0.018 0.000 1.035 17 L CA -1.241 53.610 54.840 0.018 0.000 0.807 17 L CB 1.410 43.470 42.059 0.002 0.000 1.237 17 L HN -0.867 7.339 8.230 0.034 0.044 0.442 18 S N 1.310 117.017 115.700 0.012 0.000 2.399 18 S HA 0.140 4.627 4.470 0.028 0.000 0.301 18 S C -0.135 174.447 174.600 -0.030 0.000 1.093 18 S CA -0.626 57.582 58.200 0.014 0.000 1.077 18 S CB 0.448 63.685 63.200 0.061 0.000 0.980 18 S HN 0.192 8.506 8.310 0.006 0.000 0.494 19 E N 6.512 126.701 120.200 -0.017 0.000 2.042 19 E HA -0.279 4.045 4.350 -0.043 0.000 0.189 19 E C 1.420 177.997 176.600 -0.039 0.000 0.974 19 E CA 2.294 58.677 56.400 -0.029 0.000 0.806 19 E CB 0.420 30.113 29.700 -0.012 0.000 0.769 19 E HN 0.436 8.796 8.360 0.000 0.000 0.451 20 E N -3.288 116.899 120.200 -0.022 0.000 2.038 20 E HA -0.211 4.122 4.350 -0.030 0.000 0.190 20 E C -0.007 176.562 176.600 -0.053 0.000 0.967 20 E CA 1.888 58.273 56.400 -0.024 0.000 0.816 20 E CB 0.046 29.748 29.700 0.003 0.000 0.784 20 E HN 0.328 8.684 8.360 -0.007 0.000 0.456 21 E N -5.186 114.997 120.200 -0.027 0.000 2.195 21 E HA 0.015 4.372 4.350 0.011 0.000 0.153 21 E C 0.552 177.176 176.600 0.041 0.000 0.856 21 E CA 0.562 56.931 56.400 -0.052 0.000 1.326 21 E CB -1.056 28.456 29.700 -0.312 0.000 1.891 21 E HN -0.068 8.295 8.360 0.004 0.000 0.660 22 I N 0.990 121.593 120.570 0.056 0.000 2.381 22 I HA -0.353 3.860 4.170 0.072 0.000 0.255 22 I C 0.666 176.831 176.117 0.080 0.000 1.140 22 I CA 2.573 63.913 61.300 0.067 0.000 1.404 22 I CB -0.757 37.274 38.000 0.051 0.000 1.075 22 I HN 0.128 8.361 8.210 0.039 0.000 0.433 23 G N -1.470 107.412 108.800 0.138 0.000 2.587 23 G HA2 -0.333 3.697 3.960 0.117 0.000 0.217 23 G HA3 -0.333 3.823 3.960 0.327 0.000 0.217 23 G C 0.714 175.638 174.900 0.040 0.000 1.240 23 G CA 1.856 47.059 45.100 0.171 0.000 0.794 23 G HN 0.040 8.383 8.290 0.158 0.042 0.580 24 G N -1.045 107.633 108.800 -0.203 0.000 2.986 24 G HA2 0.182 3.994 3.960 -0.246 0.000 0.213 24 G HA3 0.182 3.550 3.960 -0.987 0.000 0.213 24 G C 0.983 175.823 174.900 -0.100 0.000 1.156 24 G CA -0.540 44.304 45.100 -0.427 0.000 0.763 24 G HN -0.656 7.573 8.290 -0.100 0.000 0.547 25 L N -0.328 120.915 121.223 0.033 0.000 2.270 25 L HA -0.377 4.336 4.340 0.622 0.000 0.217 25 L C -0.377 176.576 176.870 0.139 0.000 1.107 25 L CA 2.550 57.542 54.840 0.254 0.000 0.772 25 L CB -0.144 42.034 42.059 0.198 0.000 0.902 25 L HN -0.144 7.940 8.230 -0.014 0.138 0.439 26 K N -3.853 116.580 120.400 0.056 0.000 2.102 26 K HA -0.175 4.165 4.320 0.033 0.000 0.208 26 K C 1.106 177.709 176.600 0.005 0.000 1.027 26 K CA 1.850 58.153 56.287 0.027 0.000 0.958 26 K CB 0.013 32.523 32.500 0.017 0.000 0.819 26 K HN -0.396 7.813 8.250 0.031 0.060 0.453 27 E N -1.047 119.146 120.200 -0.012 0.000 2.035 27 E HA -0.173 4.166 4.350 -0.017 0.000 0.191 27 E C 1.708 178.288 176.600 -0.033 0.000 0.966 27 E CA 1.828 58.215 56.400 -0.022 0.000 0.823 27 E CB -0.039 29.648 29.700 -0.022 0.000 0.791 27 E HN -0.053 8.296 8.360 -0.018 0.000 0.459 28 L N -1.487 119.700 121.223 -0.061 0.000 1.961 28 L HA -0.307 4.008 4.340 -0.042 0.000 0.209 28 L C 2.100 178.957 176.870 -0.021 0.000 1.075 28 L CA 2.335 57.134 54.840 -0.068 0.000 0.749 28 L CB -0.264 41.707 42.059 -0.147 0.000 0.890 28 L HN -0.230 7.951 8.230 -0.082 0.000 0.433 29 F N -0.834 118.959 119.950 -0.262 0.000 2.063 29 F HA -0.580 3.851 4.527 -0.161 0.000 0.297 29 F C 1.802 177.549 175.800 -0.089 0.000 1.099 29 F CA 2.613 60.506 58.000 -0.179 0.000 1.220 29 F CB -0.455 38.442 39.000 -0.171 0.000 0.972 29 F HN -0.582 7.554 8.300 -0.112 0.097 0.487 30 K N -2.460 117.880 120.400 -0.099 0.000 2.026 30 K HA -0.388 3.750 4.320 -0.303 0.000 0.208 30 K C 2.516 179.032 176.600 -0.141 0.000 1.048 30 K CA 3.095 59.277 56.287 -0.176 0.000 0.929 30 K CB -0.399 32.049 32.500 -0.087 0.000 0.713 30 K HN -0.631 7.627 8.250 0.016 0.001 0.439 31 M N -1.600 117.951 119.600 -0.082 0.000 2.446 31 M HA -0.245 4.197 4.480 -0.063 0.000 0.263 31 M C 0.919 177.179 176.300 -0.066 0.000 1.066 31 M CA 2.553 57.816 55.300 -0.062 0.000 1.087 31 M CB -0.107 32.470 32.600 -0.038 0.000 1.406 31 M HN -0.809 7.374 8.290 -0.060 0.072 0.459 32 I N -3.980 116.542 120.570 -0.080 0.000 2.556 32 I HA -0.193 3.951 4.170 -0.043 0.000 0.251 32 I C 0.013 176.063 176.117 -0.112 0.000 1.105 32 I CA 1.043 62.305 61.300 -0.063 0.000 1.436 32 I CB 0.782 38.786 38.000 0.006 0.000 1.139 32 I HN -0.659 7.300 8.210 -0.096 0.193 0.438 33 D N 0.047 120.315 120.400 -0.218 0.000 2.389 33 D HA -0.138 4.391 4.640 -0.185 0.000 0.263 33 D C 1.078 177.283 176.300 -0.159 0.000 1.255 33 D CA 0.186 54.042 54.000 -0.240 0.000 0.914 33 D CB -0.021 40.524 40.800 -0.424 0.000 1.116 33 D HN -0.270 7.922 8.370 -0.296 0.000 0.502 34 T N 7.360 121.846 114.554 -0.113 0.000 3.025 34 T HA -0.253 4.048 4.350 -0.082 0.000 0.270 34 T C 0.037 174.685 174.700 -0.088 0.000 1.126 34 T CA 2.427 64.474 62.100 -0.088 0.000 1.105 34 T CB -0.194 68.629 68.868 -0.074 0.000 0.884 34 T HN 0.337 8.515 8.240 -0.104 0.000 0.522 35 D N -1.940 118.397 120.400 -0.105 0.000 2.355 35 D HA -0.010 4.585 4.640 -0.074 0.000 0.206 35 D C -0.233 176.005 176.300 -0.104 0.000 1.010 35 D CA 0.268 54.212 54.000 -0.093 0.000 0.875 35 D CB 1.365 42.112 40.800 -0.087 0.000 0.966 35 D HN -0.363 8.163 8.370 -0.127 -0.233 0.512 36 N N -2.446 116.166 118.700 -0.145 0.000 2.713 36 N HA -0.357 4.267 4.740 -0.193 0.000 0.251 36 N C 0.029 175.463 175.510 -0.126 0.000 1.117 36 N CA 1.569 54.532 53.050 -0.145 0.000 0.770 36 N CB -1.190 37.239 38.487 -0.096 0.000 1.137 36 N HN 0.092 8.264 8.380 -0.174 0.103 0.566 37 S N -1.459 114.164 115.700 -0.129 0.000 2.478 37 S HA 0.000 4.434 4.470 -0.060 0.000 0.222 37 S C 0.948 175.498 174.600 -0.083 0.000 1.008 37 S CA 1.373 59.523 58.200 -0.083 0.000 0.928 37 S CB 0.913 64.078 63.200 -0.058 0.000 0.781 37 S HN -0.535 7.795 8.310 -0.148 -0.108 0.518 38 G N 1.885 110.575 108.800 -0.184 0.000 2.159 38 G HA2 -0.133 3.627 3.960 -0.333 0.000 0.170 38 G HA3 -0.133 3.838 3.960 0.018 0.000 0.170 38 G C -1.344 173.516 174.900 -0.067 0.000 1.007 38 G CA -0.251 44.758 45.100 -0.153 0.000 0.672 38 G HN -0.239 8.082 8.290 -0.270 -0.193 0.507 39 T N -3.615 110.844 114.554 -0.158 0.000 3.105 39 T HA 0.321 4.813 4.350 0.237 0.000 0.321 39 T C -1.451 173.218 174.700 -0.050 0.000 1.135 39 T CA -2.006 60.108 62.100 0.024 0.000 1.053 39 T CB 3.141 72.053 68.868 0.074 0.000 1.133 39 T HN -0.458 7.898 8.240 -0.220 -0.248 0.463 40 I N 4.926 125.520 120.570 0.040 0.000 2.412 40 I HA 0.237 4.515 4.170 -0.046 -0.136 0.296 40 I C -1.339 174.816 176.117 0.063 0.000 0.987 40 I CA -1.002 60.308 61.300 0.017 0.000 1.180 40 I CB 3.007 41.035 38.000 0.046 0.000 1.340 40 I HN 0.124 8.448 8.210 0.190 0.000 0.455 41 T N 1.426 116.006 114.554 0.043 0.000 2.876 41 T HA 0.533 4.947 4.350 0.107 0.000 0.289 41 T C 0.561 175.325 174.700 0.106 0.000 1.014 41 T CA -2.492 59.656 62.100 0.080 0.000 0.986 41 T CB 3.183 72.085 68.868 0.056 0.000 1.021 41 T HN -0.235 8.139 8.240 0.008 -0.129 0.458 42 F N 5.640 125.588 119.950 -0.004 0.000 2.063 42 F HA -0.508 4.010 4.527 -0.014 0.000 0.297 42 F C 0.223 176.015 175.800 -0.013 0.000 1.099 42 F CA 4.331 62.326 58.000 -0.009 0.000 1.220 42 F CB -0.058 38.939 39.000 -0.004 0.000 0.972 42 F HN 0.917 9.386 8.300 0.281 0.000 0.487 43 D N -3.148 117.124 120.400 -0.214 0.000 2.149 43 D HA -0.427 3.896 4.640 -0.527 0.000 0.194 43 D C 2.020 178.172 176.300 -0.246 0.000 1.001 43 D CA 3.547 57.359 54.000 -0.313 0.000 0.849 43 D CB -0.116 40.608 40.800 -0.127 0.000 0.939 43 D HN 0.481 8.869 8.370 0.027 -0.002 0.449 44 E N -2.089 118.028 120.200 -0.139 0.000 2.190 44 E HA -0.178 4.286 4.350 -0.113 -0.182 0.191 44 E C 1.896 178.436 176.600 -0.099 0.000 0.978 44 E CA 1.078 57.415 56.400 -0.105 0.000 0.839 44 E CB 0.320 29.979 29.700 -0.069 0.000 0.787 44 E HN -0.043 8.143 8.360 -0.087 0.122 0.473 45 L N 0.387 121.566 121.223 -0.073 0.000 1.971 45 L HA -0.354 3.975 4.340 -0.019 0.000 0.215 45 L C 1.591 178.427 176.870 -0.058 0.000 1.072 45 L CA 3.333 58.160 54.840 -0.023 0.000 0.758 45 L CB -0.059 42.060 42.059 0.099 0.000 0.889 45 L HN 0.201 8.178 8.230 -0.056 0.220 0.433 46 K N -3.120 117.197 120.400 -0.139 0.000 2.074 46 K HA -0.409 3.883 4.320 -0.048 0.000 0.209 46 K C 1.489 178.031 176.600 -0.097 0.000 1.048 46 K CA 3.213 59.423 56.287 -0.128 0.000 0.926 46 K CB -1.148 31.197 32.500 -0.259 0.000 0.713 46 K HN -0.195 7.900 8.250 -0.259 0.000 0.444 47 D N -0.427 119.904 120.400 -0.115 0.000 2.322 47 D HA -0.263 4.329 4.640 -0.080 0.000 0.210 47 D C 2.581 178.846 176.300 -0.059 0.000 0.983 47 D CA 2.766 56.715 54.000 -0.084 0.000 0.902 47 D CB -0.944 39.805 40.800 -0.086 0.000 0.905 47 D HN -0.184 8.012 8.370 -0.150 0.083 0.483 48 G N -0.148 108.620 108.800 -0.053 0.000 2.424 48 G HA2 -0.108 3.828 3.960 -0.039 0.000 0.214 48 G HA3 -0.108 3.830 3.960 -0.035 0.000 0.214 48 G C 0.521 175.404 174.900 -0.028 0.000 1.202 48 G CA 1.713 46.790 45.100 -0.038 0.000 0.793 48 G HN 0.159 8.211 8.290 -0.059 0.203 0.534 49 L N -0.485 120.725 121.223 -0.023 0.000 2.509 49 L HA 0.189 4.523 4.340 -0.011 0.000 0.222 49 L C 1.708 178.568 176.870 -0.016 0.000 1.123 49 L CA 0.105 54.937 54.840 -0.013 0.000 0.856 49 L CB -0.719 41.338 42.059 -0.002 0.000 0.985 49 L HN -0.607 7.608 8.230 -0.024 0.000 0.456 50 K N 0.703 121.086 120.400 -0.028 0.000 2.007 50 K HA -0.250 4.056 4.320 -0.023 0.000 0.206 50 K C 2.213 178.797 176.600 -0.027 0.000 1.047 50 K CA 2.482 58.751 56.287 -0.031 0.000 0.937 50 K CB -0.267 32.203 32.500 -0.051 0.000 0.718 50 K HN 0.596 8.685 8.250 -0.036 0.140 0.438 51 R N -0.708 119.774 120.500 -0.031 0.000 2.249 51 R HA -0.236 4.088 4.340 -0.026 0.000 0.230 51 R C 2.106 178.395 176.300 -0.019 0.000 1.121 51 R CA 2.421 58.505 56.100 -0.026 0.000 0.997 51 R CB -0.252 30.030 30.300 -0.029 0.000 0.867 51 R HN -0.674 7.574 8.270 -0.036 0.000 0.465 52 V N -4.023 115.881 119.914 -0.017 0.000 2.548 52 V HA -0.260 3.854 4.120 -0.011 0.000 0.249 52 V C 0.280 176.369 176.094 -0.008 0.000 1.055 52 V CA 1.568 63.861 62.300 -0.011 0.000 1.065 52 V CB 0.231 32.049 31.823 -0.008 0.000 0.681 52 V HN -0.605 7.401 8.190 -0.019 0.173 0.462 53 G N -0.904 107.891 108.800 -0.009 0.000 2.421 53 G HA2 -0.420 3.536 3.960 -0.007 0.000 0.300 53 G HA3 -0.420 3.535 3.960 -0.008 0.000 0.300 53 G C -0.162 174.736 174.900 -0.003 0.000 0.974 53 G CA 1.178 46.274 45.100 -0.007 0.000 1.062 53 G HN -0.486 7.663 8.290 -0.012 0.134 0.514 54 S N 0.608 116.308 115.700 -0.001 0.000 2.477 54 S HA -0.024 4.446 4.470 0.001 0.000 0.162 54 S C 0.815 175.417 174.600 0.003 0.000 0.909 54 S CA 0.598 58.799 58.200 0.001 0.000 1.147 54 S CB 0.737 63.938 63.200 0.003 0.000 0.740 54 S HN 0.086 8.394 8.310 -0.001 0.001 0.478 55 E N 0.006 120.209 120.200 0.006 0.000 2.948 55 E HA 0.055 4.408 4.350 0.006 0.000 0.186 55 E C -1.256 175.350 176.600 0.010 0.000 0.951 55 E CA -0.233 56.172 56.400 0.007 0.000 1.308 55 E CB -0.363 29.341 29.700 0.008 0.000 1.037 55 E HN 0.152 8.515 8.360 0.006 0.000 0.469 56 L N 0.754 121.983 121.223 0.010 0.000 2.416 56 L HA 0.153 4.503 4.340 0.017 0.000 0.262 56 L C 0.172 177.052 176.870 0.016 0.000 1.093 56 L CA -0.766 54.083 54.840 0.015 0.000 0.801 56 L CB 0.918 42.986 42.059 0.015 0.000 1.191 56 L HN -0.543 7.692 8.230 0.008 0.000 0.459 57 M N -0.840 118.774 119.600 0.023 0.000 2.243 57 M HA 0.395 4.888 4.480 0.022 0.000 0.324 57 M C 0.471 176.795 176.300 0.040 0.000 1.031 57 M CA -0.468 54.848 55.300 0.027 0.000 0.949 57 M CB 2.348 34.964 32.600 0.026 0.000 1.615 57 M HN 0.445 8.750 8.290 0.025 0.000 0.430 58 E N 3.279 123.505 120.200 0.043 0.000 2.448 58 E HA -0.307 4.085 4.350 0.070 0.000 0.203 58 E C 0.955 177.625 176.600 0.116 0.000 1.046 58 E CA 2.387 58.830 56.400 0.071 0.000 0.871 58 E CB -0.928 28.801 29.700 0.048 0.000 0.790 58 E HN 0.870 9.249 8.360 0.031 0.000 0.545 59 S N -1.088 114.660 115.700 0.079 0.000 2.423 59 S HA -0.172 4.350 4.470 0.087 0.000 0.231 59 S C 1.918 176.553 174.600 0.059 0.000 1.014 59 S CA 3.172 61.414 58.200 0.070 0.000 0.965 59 S CB -0.485 62.741 63.200 0.043 0.000 0.785 59 S HN 0.018 8.261 8.310 0.058 0.101 0.495 60 E N 0.827 121.062 120.200 0.059 0.000 2.299 60 E HA -0.098 4.271 4.350 0.031 0.000 0.193 60 E C 1.859 178.498 176.600 0.064 0.000 0.998 60 E CA 1.956 58.384 56.400 0.046 0.000 0.851 60 E CB 0.014 29.738 29.700 0.040 0.000 0.795 60 E HN -0.140 8.118 8.360 0.060 0.138 0.492 61 I N -1.774 118.870 120.570 0.124 0.000 2.394 61 I HA -0.343 3.911 4.170 0.140 0.000 0.251 61 I C 1.820 178.071 176.117 0.223 0.000 1.136 61 I CA 2.303 63.733 61.300 0.216 0.000 1.425 61 I CB -1.184 36.997 38.000 0.300 0.000 1.079 61 I HN -0.544 7.586 8.210 0.128 0.157 0.425 62 K N -0.424 120.007 120.400 0.052 0.000 2.166 62 K HA -0.162 3.534 4.320 -1.039 0.000 0.201 62 K C 1.773 178.219 176.600 -0.256 0.000 1.052 62 K CA 2.746 58.761 56.287 -0.454 0.000 0.969 62 K CB -0.590 31.645 32.500 -0.442 0.000 0.761 62 K HN -0.614 7.687 8.250 0.123 0.023 0.459 63 D N 0.665 121.004 120.400 -0.101 0.000 2.269 63 D HA -0.166 4.425 4.640 -0.082 0.000 0.208 63 D C 2.277 178.555 176.300 -0.037 0.000 0.963 63 D CA 3.184 57.147 54.000 -0.062 0.000 0.864 63 D CB 0.155 40.942 40.800 -0.022 0.000 0.936 63 D HN -0.651 7.689 8.370 -0.049 0.000 0.505 64 L N -0.723 120.486 121.223 -0.023 0.000 2.202 64 L HA -0.043 4.309 4.340 0.020 0.000 0.205 64 L C 1.380 178.241 176.870 -0.014 0.000 1.083 64 L CA 2.302 57.143 54.840 0.002 0.000 0.790 64 L CB 0.323 42.391 42.059 0.014 0.000 0.942 64 L HN -0.106 8.076 8.230 -0.020 0.036 0.452 65 M N 0.093 119.667 119.600 -0.043 0.000 2.086 65 M HA -0.398 4.077 4.480 -0.008 0.000 0.261 65 M C 1.457 177.722 176.300 -0.058 0.000 1.067 65 M CA 2.512 57.785 55.300 -0.044 0.000 1.116 65 M CB -0.846 31.713 32.600 -0.070 0.000 1.348 65 M HN -0.324 7.829 8.290 -0.057 0.104 0.407 66 D N -1.452 118.883 120.400 -0.108 0.000 2.117 66 D HA -0.288 4.310 4.640 -0.071 0.000 0.198 66 D C 1.131 177.420 176.300 -0.019 0.000 0.982 66 D CA 3.431 57.385 54.000 -0.076 0.000 0.828 66 D CB 0.446 41.184 40.800 -0.103 0.000 0.967 66 D HN -0.327 7.948 8.370 -0.159 0.000 0.464 67 A N -1.855 120.964 122.820 -0.002 0.000 1.968 67 A HA -0.112 4.220 4.320 0.020 0.000 0.217 67 A C 0.935 178.569 177.584 0.082 0.000 1.169 67 A CA 1.991 54.047 52.037 0.032 0.000 0.638 67 A CB -0.376 18.646 19.000 0.037 0.000 0.812 67 A HN -0.741 7.398 8.150 -0.018 0.000 0.446 68 A N -1.365 121.521 122.820 0.110 0.000 1.832 68 A HA -0.207 4.361 4.320 0.412 0.000 0.214 68 A C 0.192 177.879 177.584 0.171 0.000 1.204 68 A CA 1.366 53.541 52.037 0.230 0.000 0.606 68 A CB 0.750 19.807 19.000 0.095 0.000 0.849 68 A HN -0.318 7.757 8.150 0.060 0.111 0.445 69 D N -1.555 118.901 120.400 0.093 0.000 2.422 69 D HA 0.067 4.759 4.640 0.087 0.000 0.227 69 D C 0.412 176.737 176.300 0.042 0.000 1.190 69 D CA -0.768 53.275 54.000 0.072 0.000 0.905 69 D CB -0.153 40.685 40.800 0.063 0.000 1.034 69 D HN -0.453 7.955 8.370 0.063 0.000 0.507 70 I N 6.838 127.430 120.570 0.037 0.000 3.251 70 I HA -0.042 4.136 4.170 0.014 0.000 0.277 70 I C 0.133 176.259 176.117 0.014 0.000 1.268 70 I CA 0.723 62.034 61.300 0.018 0.000 1.449 70 I CB 0.573 38.580 38.000 0.011 0.000 1.083 70 I HN -0.054 8.183 8.210 0.045 0.000 0.464 71 D N 0.074 120.486 120.400 0.019 0.000 2.384 71 D HA -0.182 4.465 4.640 0.011 0.000 0.222 71 D C -0.573 175.737 176.300 0.017 0.000 0.976 71 D CA 0.850 54.861 54.000 0.017 0.000 0.915 71 D CB -0.043 40.771 40.800 0.023 0.000 0.896 71 D HN -0.216 8.234 8.370 0.027 -0.063 0.523 72 K N -3.646 116.763 120.400 0.015 0.000 2.914 72 K HA -0.323 4.001 4.320 0.007 0.000 0.253 72 K C 0.138 176.748 176.600 0.017 0.000 0.986 72 K CA 1.118 57.411 56.287 0.011 0.000 0.730 72 K CB -2.710 29.792 32.500 0.005 0.000 1.228 72 K HN -0.498 7.662 8.250 0.016 0.100 0.483 73 S N -2.593 113.122 115.700 0.026 0.000 2.593 73 S HA -0.052 4.433 4.470 0.025 0.000 0.217 73 S C 0.930 175.551 174.600 0.037 0.000 0.966 73 S CA 0.903 59.121 58.200 0.031 0.000 0.914 73 S CB 0.743 63.965 63.200 0.037 0.000 0.776 73 S HN -0.403 8.020 8.310 0.029 -0.095 0.523 74 G N 2.385 111.207 108.800 0.037 0.000 2.225 74 G HA2 -0.369 3.616 3.960 0.041 0.000 0.254 74 G HA3 -0.369 3.619 3.960 0.046 0.000 0.254 74 G C -1.778 173.162 174.900 0.067 0.000 0.988 74 G CA 0.552 45.681 45.100 0.047 0.000 0.625 74 G HN -0.192 8.046 8.290 0.031 0.071 0.527 75 T N 0.995 115.589 114.554 0.068 0.000 2.841 75 T HA 0.414 4.921 4.350 0.092 -0.102 0.285 75 T C -1.469 173.292 174.700 0.102 0.000 0.991 75 T CA -0.111 62.041 62.100 0.086 0.000 0.966 75 T CB 3.049 71.966 68.868 0.083 0.000 0.962 75 T HN -0.783 7.384 8.240 0.059 0.109 0.438 76 I N 5.711 126.355 120.570 0.122 0.000 2.440 76 I HA -0.008 4.415 4.170 0.114 -0.185 0.294 76 I C -2.712 173.540 176.117 0.224 0.000 0.995 76 I CA -1.360 60.024 61.300 0.140 0.000 1.306 76 I CB 2.244 40.313 38.000 0.115 0.000 1.407 76 I HN 0.649 8.931 8.210 0.120 0.000 0.501 77 D N 7.539 128.043 120.400 0.173 0.000 2.423 77 D HA 0.291 5.137 4.640 0.344 0.000 0.235 77 D C -0.300 175.975 176.300 -0.043 0.000 1.011 77 D CA -1.279 52.789 54.000 0.113 0.000 0.963 77 D CB 4.000 44.824 40.800 0.041 0.000 1.349 77 D HN 0.209 8.653 8.370 0.123 0.000 0.508 78 Y N 2.879 122.778 120.300 -0.669 0.000 2.274 78 Y HA -0.297 4.139 4.550 -0.190 0.000 0.290 78 Y C 0.963 176.756 175.900 -0.179 0.000 1.145 78 Y CA 2.997 60.825 58.100 -0.454 0.000 1.203 78 Y CB 0.536 38.551 38.460 -0.740 0.000 0.984 78 Y HN 0.578 8.167 8.280 -1.152 0.000 0.533 79 G N -4.585 104.077 108.800 -0.231 0.000 2.712 79 G HA2 -0.163 3.597 3.960 -0.333 0.000 0.212 79 G HA3 -0.163 3.869 3.960 -0.155 -0.165 0.212 79 G C 0.335 175.157 174.900 -0.131 0.000 1.142 79 G CA 0.935 45.904 45.100 -0.218 0.000 0.789 79 G HN -0.327 7.818 8.290 -0.200 0.026 0.535 80 E N 0.172 120.342 120.200 -0.050 0.000 2.190 80 E HA -0.053 4.287 4.350 -0.017 0.000 0.191 80 E C 1.543 178.180 176.600 0.062 0.000 0.978 80 E CA 1.261 57.667 56.400 0.010 0.000 0.839 80 E CB -0.059 29.672 29.700 0.051 0.000 0.787 80 E HN -0.491 7.662 8.360 -0.041 0.183 0.473 81 F N 0.572 120.465 119.950 -0.095 0.000 2.234 81 F HA -0.015 4.626 4.527 -0.050 -0.145 0.296 81 F C 1.691 177.414 175.800 -0.128 0.000 1.089 81 F CA 1.284 59.237 58.000 -0.078 0.000 1.343 81 F CB 1.082 40.068 39.000 -0.024 0.000 1.040 81 F HN -0.604 7.788 8.300 0.154 0.000 0.498 82 I N -3.728 116.651 120.570 -0.317 0.000 2.756 82 I HA -0.308 3.534 4.170 -0.546 0.000 0.262 82 I C 0.302 176.238 176.117 -0.302 0.000 1.225 82 I CA 0.358 61.405 61.300 -0.421 0.000 1.472 82 I CB -0.841 36.891 38.000 -0.445 0.000 1.094 82 I HN -0.793 7.282 8.210 -0.225 0.000 0.454 83 A N -1.042 121.651 122.820 -0.213 0.000 2.084 83 A HA -0.254 3.987 4.320 -0.132 0.000 0.221 83 A C 0.220 177.715 177.584 -0.149 0.000 1.161 83 A CA 0.958 52.908 52.037 -0.144 0.000 0.653 83 A CB -0.314 18.634 19.000 -0.088 0.000 0.802 83 A HN -0.343 7.546 8.150 -0.183 0.152 0.457 84 A N -0.919 121.771 122.820 -0.217 0.000 2.513 84 A HA -0.195 4.043 4.320 -0.138 0.000 0.274 84 A C -0.866 176.629 177.584 -0.149 0.000 1.115 84 A CA 0.728 52.645 52.037 -0.199 0.000 0.792 84 A CB -0.475 18.332 19.000 -0.321 0.000 1.053 84 A HN -0.678 7.233 8.150 -0.296 0.061 0.515 85 T N 3.853 118.357 114.554 -0.084 0.000 2.908 85 T HA 0.105 4.419 4.350 -0.060 0.000 0.290 85 T C -0.354 174.340 174.700 -0.010 0.000 1.034 85 T CA -0.677 61.392 62.100 -0.052 0.000 1.010 85 T CB 2.430 71.269 68.868 -0.049 0.000 1.068 85 T HN -0.215 7.984 8.240 -0.070 0.000 0.481 86 V N 3.070 122.987 119.914 0.005 0.000 5.406 86 V HA -0.345 3.784 4.120 0.016 0.000 0.323 86 V C -0.879 175.259 176.094 0.073 0.000 0.668 86 V CA 0.832 63.146 62.300 0.022 0.000 1.227 86 V CB -0.268 31.558 31.823 0.005 0.000 1.455 86 V HN 0.162 8.348 8.190 -0.006 0.000 0.456 87 H N 0.000 119.048 119.070 -0.037 0.000 2.539 87 H HA 0.000 4.539 4.556 -0.029 0.000 0.296 87 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 87 H CB 0.000 29.738 29.762 -0.041 0.000 1.292 87 H HN 0.000 8.344 8.280 0.107 0.000 0.496