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 1pou_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLEELEQFAK TFKQRRIKLG FTQGDVGLAM GKLYGNDFSQ TTISRFEALN DATA SEQUENCE LSFKNMCKLK PLLEKWLNDA E 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 5 D HA 0.000 4.688 4.640 0.081 0.000 0.000 5 D C 0.000 176.420 176.300 0.200 0.000 0.000 5 D CA 0.000 54.101 54.000 0.169 0.000 0.000 5 D CB 0.000 40.806 40.800 0.009 0.000 0.000 6 L N 1.473 122.791 121.223 0.159 0.000 2.034 6 L HA -0.426 4.015 4.340 0.169 0.000 0.217 6 L C 1.326 178.242 176.870 0.076 0.000 1.077 6 L CA 3.490 58.406 54.840 0.125 0.000 0.769 6 L CB -0.080 42.023 42.059 0.073 0.000 0.890 6 L HN 0.290 8.565 8.230 0.076 0.000 0.435 7 E N -2.937 117.296 120.200 0.054 0.000 2.130 7 E HA -0.373 4.144 4.350 0.034 -0.147 0.196 7 E C 3.021 179.658 176.600 0.061 0.000 0.998 7 E CA 2.935 59.361 56.400 0.044 0.000 0.806 7 E CB -0.610 29.108 29.700 0.030 0.000 0.738 7 E HN 0.075 8.836 8.360 0.042 -0.375 0.459 8 E N -0.314 119.935 120.200 0.081 0.000 2.051 8 E HA -0.141 4.273 4.350 0.108 0.000 0.189 8 E C 2.364 179.044 176.600 0.133 0.000 0.979 8 E CA 2.435 58.898 56.400 0.105 0.000 0.803 8 E CB -0.083 29.672 29.700 0.091 0.000 0.761 8 E HN -0.183 8.092 8.360 0.089 0.138 0.451 9 L N -0.685 120.602 121.223 0.106 0.000 2.013 9 L HA -0.518 3.893 4.340 0.118 0.000 0.212 9 L C 2.065 178.904 176.870 -0.052 0.000 1.073 9 L CA 3.958 58.834 54.840 0.060 0.000 0.753 9 L CB -0.586 41.515 42.059 0.070 0.000 0.890 9 L HN 0.193 8.494 8.230 0.117 0.000 0.432 10 E N -1.836 118.343 120.200 -0.036 0.000 2.012 10 E HA -0.492 3.766 4.350 -0.152 0.000 0.197 10 E C 2.172 178.743 176.600 -0.049 0.000 1.007 10 E CA 2.968 59.324 56.400 -0.073 0.000 0.816 10 E CB -0.971 28.714 29.700 -0.025 0.000 0.762 10 E HN 0.447 8.814 8.360 0.012 0.000 0.451 11 Q N -0.622 119.188 119.800 0.016 0.000 2.096 11 Q HA -0.307 4.033 4.340 0.001 0.000 0.204 11 Q C 2.538 178.561 176.000 0.040 0.000 0.982 11 Q CA 2.498 58.318 55.803 0.029 0.000 0.850 11 Q CB -0.393 28.374 28.738 0.049 0.000 0.901 11 Q HN -0.556 7.733 8.270 0.032 0.000 0.422 12 F N 2.571 122.516 119.950 -0.009 0.000 2.069 12 F HA -0.522 4.060 4.527 0.091 0.000 0.298 12 F C 1.011 176.852 175.800 0.069 0.000 1.113 12 F CA 3.328 61.360 58.000 0.052 0.000 1.214 12 F CB -0.059 38.987 39.000 0.077 0.000 0.978 12 F HN 0.342 8.783 8.300 0.236 0.000 0.474 13 A N -0.798 121.958 122.820 -0.106 0.000 1.865 13 A HA -0.460 3.886 4.320 0.042 0.000 0.217 13 A C 1.757 179.305 177.584 -0.060 0.000 1.191 13 A CA 3.525 55.410 52.037 -0.254 0.000 0.623 13 A CB -0.878 17.559 19.000 -0.938 0.000 0.826 13 A HN 0.614 8.619 8.150 -0.058 0.111 0.444 14 K N -1.438 118.913 120.400 -0.083 0.000 2.044 14 K HA -0.327 3.986 4.320 -0.012 0.000 0.210 14 K C 2.378 178.955 176.600 -0.038 0.000 1.049 14 K CA 3.135 59.401 56.287 -0.036 0.000 0.927 14 K CB -0.315 32.164 32.500 -0.036 0.000 0.713 14 K HN 0.225 8.407 8.250 -0.115 0.000 0.443 15 T N 1.924 116.432 114.554 -0.078 0.000 2.708 15 T HA -0.334 3.972 4.350 -0.075 0.000 0.266 15 T C 1.713 176.338 174.700 -0.125 0.000 1.037 15 T CA 4.922 66.961 62.100 -0.101 0.000 1.146 15 T CB -0.345 68.454 68.868 -0.115 0.000 0.865 15 T HN 0.045 8.124 8.240 -0.090 0.107 0.435 16 F N 3.364 123.133 119.950 -0.301 0.000 2.091 16 F HA -0.537 3.867 4.527 -0.206 0.000 0.299 16 F C 0.982 176.730 175.800 -0.086 0.000 1.103 16 F CA 4.104 61.972 58.000 -0.221 0.000 1.228 16 F CB 0.064 38.918 39.000 -0.244 0.000 0.984 16 F HN 0.472 8.567 8.300 -0.161 0.109 0.477 17 K N -1.008 119.428 120.400 0.060 0.000 2.032 17 K HA -0.540 3.790 4.320 0.018 0.000 0.209 17 K C 2.072 178.620 176.600 -0.087 0.000 1.048 17 K CA 3.684 59.977 56.287 0.010 0.000 0.927 17 K CB -0.119 32.426 32.500 0.075 0.000 0.712 17 K HN 0.292 8.632 8.250 0.149 0.000 0.441 18 Q N -1.483 118.266 119.800 -0.085 0.000 2.061 18 Q HA -0.325 3.978 4.340 -0.062 0.000 0.204 18 Q C 2.980 178.901 176.000 -0.132 0.000 0.984 18 Q CA 2.563 58.314 55.803 -0.087 0.000 0.846 18 Q CB -0.812 27.886 28.738 -0.068 0.000 0.902 18 Q HN -0.061 8.093 8.270 -0.067 0.076 0.421 19 R N -0.561 119.819 120.500 -0.200 0.000 2.083 19 R HA -0.313 3.922 4.340 -0.176 0.000 0.237 19 R C 2.288 178.417 176.300 -0.284 0.000 1.137 19 R CA 2.566 58.521 56.100 -0.243 0.000 0.951 19 R CB -0.543 29.581 30.300 -0.294 0.000 0.851 19 R HN 0.363 8.508 8.270 -0.208 0.000 0.434 20 R N 0.003 120.275 120.500 -0.378 0.000 2.083 20 R HA -0.287 3.856 4.340 -0.328 0.000 0.237 20 R C 2.463 178.698 176.300 -0.109 0.000 1.137 20 R CA 3.531 59.457 56.100 -0.289 0.000 0.951 20 R CB -0.338 29.784 30.300 -0.297 0.000 0.851 20 R HN 0.144 8.019 8.270 -0.478 0.109 0.434 21 I N -0.827 119.693 120.570 -0.083 0.000 2.163 21 I HA -0.508 3.664 4.170 0.004 0.000 0.243 21 I C 2.579 178.674 176.117 -0.037 0.000 1.085 21 I CA 3.722 65.003 61.300 -0.031 0.000 1.347 21 I CB -0.190 37.793 38.000 -0.028 0.000 1.044 21 I HN 0.405 8.549 8.210 -0.110 0.000 0.408 22 K N 1.174 121.529 120.400 -0.074 0.000 2.063 22 K HA -0.239 4.053 4.320 -0.046 0.000 0.208 22 K C 1.740 178.293 176.600 -0.079 0.000 1.048 22 K CA 2.476 58.719 56.287 -0.072 0.000 0.928 22 K CB -0.305 32.141 32.500 -0.089 0.000 0.713 22 K HN -0.055 7.964 8.250 -0.098 0.172 0.442 23 L N -5.531 115.605 121.223 -0.145 0.000 2.362 23 L HA -0.132 4.098 4.340 -0.184 0.000 0.219 23 L C 0.773 177.675 176.870 0.053 0.000 1.134 23 L CA 0.472 55.184 54.840 -0.213 0.000 0.807 23 L CB 0.307 41.962 42.059 -0.673 0.000 0.927 23 L HN -0.065 8.057 8.230 -0.180 0.000 0.447 24 G N -2.904 105.960 108.800 0.106 0.000 2.221 24 G HA2 -0.300 3.783 3.960 0.106 0.000 0.265 24 G HA3 -0.300 3.757 3.960 0.163 0.000 0.265 24 G C 0.101 175.207 174.900 0.344 0.000 1.041 24 G CA 0.267 45.474 45.100 0.179 0.000 0.807 24 G HN -0.259 7.834 8.290 0.028 0.214 0.502 25 F N 1.201 121.137 119.950 -0.022 0.000 2.541 25 F HA 0.203 4.728 4.527 -0.002 0.000 0.351 25 F C -1.213 174.565 175.800 -0.037 0.000 1.209 25 F CA -3.013 54.972 58.000 -0.025 0.000 1.277 25 F CB -2.104 36.873 39.000 -0.039 0.000 1.632 25 F HN 0.298 8.766 8.300 0.302 0.013 0.619 26 T N 1.683 116.275 114.554 0.064 0.000 2.889 26 T HA 0.271 4.644 4.350 0.038 0.000 0.278 26 T C 0.680 175.369 174.700 -0.019 0.000 0.995 26 T CA -1.272 60.843 62.100 0.025 0.000 0.966 26 T CB 1.682 70.566 68.868 0.028 0.000 1.237 26 T HN -0.340 7.898 8.240 0.035 0.023 0.591 27 Q N -1.686 118.108 119.800 -0.010 0.000 1.850 27 Q HA -0.300 4.035 4.340 -0.008 0.000 0.177 27 Q C -0.362 175.627 176.000 -0.018 0.000 2.930 27 Q CA 2.551 58.343 55.803 -0.017 0.000 0.222 27 Q CB -1.347 27.372 28.738 -0.030 0.000 0.308 27 Q HN 0.438 8.710 8.270 0.003 0.000 0.372 28 G N -3.499 105.276 108.800 -0.041 0.000 5.648 28 G HA2 0.145 4.097 3.960 -0.013 0.000 0.192 28 G HA3 0.145 4.090 3.960 -0.024 0.000 0.192 28 G C -1.146 173.704 174.900 -0.084 0.000 0.694 28 G CA -0.007 45.071 45.100 -0.036 0.000 0.654 28 G HN -0.109 8.100 8.290 -0.066 0.041 0.324 29 D N 2.465 122.770 120.400 -0.158 0.000 2.104 29 D HA -0.237 4.226 4.640 -0.294 0.000 0.194 29 D C 1.347 177.525 176.300 -0.203 0.000 0.994 29 D CA 4.068 57.865 54.000 -0.338 0.000 0.830 29 D CB 0.374 40.702 40.800 -0.788 0.000 0.959 29 D HN 0.259 8.440 8.370 -0.135 0.108 0.452 30 V N -0.171 119.680 119.914 -0.105 0.000 2.252 30 V HA -0.463 3.460 4.120 -0.329 0.000 0.249 30 V C 2.028 178.021 176.094 -0.168 0.000 1.056 30 V CA 4.985 67.127 62.300 -0.264 0.000 1.022 30 V CB -0.275 31.312 31.823 -0.393 0.000 0.641 30 V HN -0.059 8.094 8.190 -0.062 0.000 0.445 31 G N -0.978 107.789 108.800 -0.055 0.000 2.469 31 G HA2 -0.387 3.791 3.960 0.079 0.000 0.219 31 G HA3 -0.387 3.634 3.960 0.031 -0.042 0.219 31 G C 1.581 176.495 174.900 0.023 0.000 1.150 31 G CA 2.223 47.337 45.100 0.022 0.000 0.763 31 G HN 0.008 8.207 8.290 -0.045 0.065 0.561 32 L N 2.001 123.222 121.223 -0.002 0.000 1.994 32 L HA -0.296 4.053 4.340 0.016 0.000 0.208 32 L C 1.659 178.564 176.870 0.058 0.000 1.071 32 L CA 2.584 57.429 54.840 0.010 0.000 0.745 32 L CB -0.576 41.462 42.059 -0.033 0.000 0.892 32 L HN 0.158 8.185 8.230 -0.037 0.182 0.431 33 A N 0.097 122.988 122.820 0.118 0.000 1.851 33 A HA -0.349 4.211 4.320 0.180 -0.132 0.216 33 A C 2.325 180.045 177.584 0.226 0.000 1.195 33 A CA 2.883 55.080 52.037 0.267 0.000 0.622 33 A CB -0.575 18.810 19.000 0.641 0.000 0.831 33 A HN 0.269 8.465 8.150 0.077 0.000 0.444 34 M N -1.573 118.138 119.600 0.186 0.000 2.106 34 M HA -0.501 3.901 4.480 -0.129 0.000 0.259 34 M C 2.260 178.608 176.300 0.080 0.000 1.068 34 M CA 3.568 58.889 55.300 0.035 0.000 1.100 34 M CB -0.115 32.478 32.600 -0.012 0.000 1.351 34 M HN 0.497 8.860 8.290 0.122 0.000 0.404 35 G N -1.351 107.503 108.800 0.089 0.000 2.574 35 G HA2 -0.489 3.621 3.960 0.096 0.000 0.220 35 G HA3 -0.489 3.579 3.960 0.063 -0.070 0.220 35 G C 0.976 175.920 174.900 0.074 0.000 1.173 35 G CA 2.203 47.352 45.100 0.082 0.000 0.772 35 G HN 0.268 8.424 8.290 0.079 0.182 0.585 36 K N 0.274 120.709 120.400 0.059 0.000 2.025 36 K HA -0.272 4.076 4.320 0.046 0.000 0.207 36 K C 1.987 178.615 176.600 0.047 0.000 1.049 36 K CA 2.115 58.430 56.287 0.047 0.000 0.933 36 K CB -0.053 32.470 32.500 0.038 0.000 0.714 36 K HN -0.355 7.853 8.250 0.063 0.080 0.438 37 L N -2.562 118.665 121.223 0.007 0.000 2.023 37 L HA -0.287 4.059 4.340 0.011 0.000 0.205 37 L C 2.032 179.014 176.870 0.186 0.000 1.073 37 L CA 2.986 57.805 54.840 -0.035 0.000 0.745 37 L CB 0.252 42.090 42.059 -0.368 0.000 0.900 37 L HN 0.059 8.287 8.230 -0.003 0.000 0.435 38 Y N -5.429 114.929 120.300 0.095 0.000 2.697 38 Y HA 0.254 4.837 4.550 0.055 0.000 0.268 38 Y C 0.433 176.372 175.900 0.066 0.000 1.092 38 Y CA -0.545 57.599 58.100 0.073 0.000 1.304 38 Y CB 1.396 39.902 38.460 0.077 0.000 1.446 38 Y HN 0.099 8.337 8.280 0.124 0.117 0.491 39 G N -2.496 106.462 108.800 0.263 0.000 2.384 39 G HA2 0.016 4.051 3.960 0.125 0.000 0.300 39 G HA3 0.016 4.068 3.960 0.153 0.000 0.300 39 G C -2.183 172.812 174.900 0.158 0.000 1.582 39 G CA 0.172 45.372 45.100 0.167 0.000 0.875 39 G HN -0.112 8.231 8.290 0.280 0.115 0.628 40 N N 1.259 120.020 118.700 0.102 0.000 3.193 40 N HA -0.107 4.687 4.740 0.091 0.000 0.312 40 N C -1.557 173.996 175.510 0.071 0.000 1.261 40 N CA -0.492 52.606 53.050 0.080 0.000 1.208 40 N CB -1.036 37.479 38.487 0.046 0.000 1.471 40 N HN 0.253 8.682 8.380 0.082 0.000 0.548 41 D N 0.289 120.769 120.400 0.134 0.000 2.449 41 D HA 0.167 4.776 4.640 -0.053 0.000 0.250 41 D C -1.127 175.286 176.300 0.188 0.000 1.050 41 D CA -1.079 52.961 54.000 0.066 0.000 1.024 41 D CB 2.816 43.646 40.800 0.049 0.000 1.218 41 D HN -0.387 8.039 8.370 0.210 0.070 0.566 42 F N -5.684 114.241 119.950 -0.042 0.000 3.058 42 F HA -0.383 4.119 4.527 -0.042 0.000 0.295 42 F C -0.482 175.291 175.800 -0.044 0.000 0.875 42 F CA 0.674 58.642 58.000 -0.054 0.000 1.150 42 F CB -1.571 37.371 39.000 -0.098 0.000 1.175 42 F HN -0.144 7.811 8.300 -0.576 0.000 0.599 43 S N 0.076 115.792 115.700 0.027 0.000 3.870 43 S HA -0.050 4.434 4.470 0.023 0.000 0.198 43 S C 0.751 175.359 174.600 0.013 0.000 1.336 43 S CA 0.114 58.322 58.200 0.014 0.000 1.049 43 S CB -1.236 61.958 63.200 -0.011 0.000 1.412 43 S HN 0.195 8.479 8.310 -0.043 0.000 0.448 44 Q N 1.050 120.878 119.800 0.046 0.000 2.755 44 Q HA -0.487 3.900 4.340 0.079 0.000 0.190 44 Q C 0.761 176.788 176.000 0.045 0.000 2.840 44 Q CA 3.829 59.663 55.803 0.052 0.000 0.265 44 Q CB -1.789 26.966 28.738 0.029 0.000 0.240 44 Q HN 0.609 8.848 8.270 0.077 0.077 0.447 45 T N -1.624 112.931 114.554 0.002 0.000 2.505 45 T HA -0.450 3.896 4.350 -0.006 0.000 0.259 45 T C 1.219 175.895 174.700 -0.040 0.000 1.158 45 T CA 4.526 66.612 62.100 -0.025 0.000 1.190 45 T CB -0.682 68.151 68.868 -0.058 0.000 0.864 45 T HN 0.324 8.460 8.240 -0.007 0.100 0.413 46 T N 2.609 117.073 114.554 -0.151 0.000 2.833 46 T HA -0.232 3.986 4.350 -0.219 0.000 0.269 46 T C 1.916 176.616 174.700 0.000 0.000 1.054 46 T CA 3.803 65.720 62.100 -0.304 0.000 1.135 46 T CB -0.713 67.572 68.868 -0.971 0.000 0.869 46 T HN 0.425 8.549 8.240 -0.194 0.000 0.466 47 I N 2.171 122.873 120.570 0.219 0.000 2.142 47 I HA -0.382 4.105 4.170 0.528 0.000 0.240 47 I C 2.104 178.392 176.117 0.284 0.000 1.078 47 I CA 2.481 64.007 61.300 0.376 0.000 1.343 47 I CB -1.204 36.995 38.000 0.332 0.000 1.046 47 I HN -0.142 8.132 8.210 0.143 0.022 0.405 48 S N 0.945 116.744 115.700 0.166 0.000 2.365 48 S HA -0.334 4.209 4.470 0.122 0.000 0.225 48 S C 2.371 177.043 174.600 0.121 0.000 1.039 48 S CA 3.982 62.254 58.200 0.119 0.000 1.033 48 S CB -0.391 62.851 63.200 0.070 0.000 0.887 48 S HN 0.295 8.682 8.310 0.130 0.000 0.447 49 R N 0.984 121.548 120.500 0.107 0.000 2.091 49 R HA -0.359 4.026 4.340 0.076 0.000 0.238 49 R C 2.270 178.687 176.300 0.196 0.000 1.136 49 R CA 3.221 59.384 56.100 0.104 0.000 0.959 49 R CB -0.216 30.112 30.300 0.046 0.000 0.856 49 R HN 0.107 8.423 8.270 0.078 0.000 0.437 50 F N 1.138 121.135 119.950 0.077 0.000 2.046 50 F HA -0.322 4.262 4.527 0.096 0.000 0.297 50 F C 2.548 178.412 175.800 0.106 0.000 1.123 50 F CA 2.629 60.697 58.000 0.114 0.000 1.199 50 F CB -0.254 38.856 39.000 0.182 0.000 0.972 50 F HN 0.289 8.617 8.300 0.362 0.190 0.474 51 E N -0.609 119.652 120.200 0.102 0.000 2.118 51 E HA -0.360 3.880 4.350 -0.184 0.000 0.195 51 E C 1.638 178.226 176.600 -0.019 0.000 0.992 51 E CA 3.059 59.438 56.400 -0.036 0.000 0.804 51 E CB -0.439 29.284 29.700 0.038 0.000 0.741 51 E HN 0.073 8.597 8.360 0.275 0.000 0.458 52 A N -4.825 118.016 122.820 0.035 0.000 2.235 52 A HA -0.033 4.297 4.320 0.017 0.000 0.208 52 A C -0.107 177.496 177.584 0.032 0.000 1.172 52 A CA 0.006 52.061 52.037 0.031 0.000 0.786 52 A CB 0.100 19.125 19.000 0.042 0.000 0.804 52 A HN -0.200 7.922 8.150 0.075 0.074 0.479 53 L N -6.278 114.966 121.223 0.034 0.000 3.839 53 L HA -0.475 3.988 4.340 0.089 -0.069 0.416 53 L C -0.580 176.339 176.870 0.083 0.000 1.195 53 L CA 0.563 55.439 54.840 0.061 0.000 0.946 53 L CB -3.102 38.980 42.059 0.038 0.000 1.891 53 L HN -0.192 7.828 8.230 0.020 0.222 0.963 54 N N -0.888 117.862 118.700 0.083 0.000 2.509 54 N HA -0.070 4.702 4.740 0.053 0.000 0.239 54 N C -1.386 174.162 175.510 0.062 0.000 1.215 54 N CA 0.229 53.316 53.050 0.061 0.000 0.882 54 N CB -0.312 38.203 38.487 0.045 0.000 1.189 54 N HN 0.256 8.566 8.380 0.094 0.126 0.490 55 L N -2.362 118.913 121.223 0.086 0.000 3.429 55 L HA 0.188 4.555 4.340 0.045 0.000 0.311 55 L C -1.197 175.724 176.870 0.084 0.000 1.274 55 L CA -1.096 53.787 54.840 0.073 0.000 1.037 55 L CB 0.535 42.644 42.059 0.083 0.000 1.433 55 L HN -0.377 7.780 8.230 0.106 0.137 0.614 56 S N 0.952 116.714 115.700 0.103 0.000 3.243 56 S HA -0.420 4.136 4.470 0.144 0.000 0.333 56 S C 0.227 174.954 174.600 0.212 0.000 0.913 56 S CA 1.261 59.542 58.200 0.135 0.000 1.310 56 S CB -1.811 61.447 63.200 0.096 0.000 0.894 56 S HN -0.271 8.094 8.310 0.091 0.000 0.498 57 F N -0.347 119.637 119.950 0.056 0.000 2.565 57 F HA -0.590 3.977 4.527 0.068 0.000 0.684 57 F C -0.359 175.468 175.800 0.045 0.000 0.487 57 F CA 3.550 61.581 58.000 0.051 0.000 0.725 57 F CB -1.145 37.873 39.000 0.031 0.000 1.613 57 F HN -0.311 8.115 8.300 0.211 0.000 0.264 58 K N -0.815 119.597 120.400 0.020 0.000 2.032 58 K HA -0.581 3.741 4.320 0.003 0.000 0.218 58 K C 1.912 178.428 176.600 -0.141 0.000 1.054 58 K CA 3.091 59.359 56.287 -0.031 0.000 0.941 58 K CB -0.733 31.796 32.500 0.048 0.000 0.720 58 K HN 0.118 8.403 8.250 0.193 0.081 0.449 59 N N -0.522 118.120 118.700 -0.097 0.000 2.173 59 N HA -0.183 4.500 4.740 -0.095 0.000 0.184 59 N C 2.156 177.580 175.510 -0.143 0.000 1.025 59 N CA 2.667 55.659 53.050 -0.096 0.000 0.852 59 N CB 0.282 38.740 38.487 -0.049 0.000 0.998 59 N HN -0.852 7.499 8.380 -0.048 0.000 0.427 60 M N 0.693 120.224 119.600 -0.114 0.000 2.108 60 M HA -0.477 4.023 4.480 0.034 0.000 0.257 60 M C 1.854 178.045 176.300 -0.181 0.000 1.071 60 M CA 4.070 59.350 55.300 -0.033 0.000 1.093 60 M CB -0.319 32.347 32.600 0.111 0.000 1.345 60 M HN -0.481 7.766 8.290 -0.073 0.000 0.403 61 C N -1.819 117.199 119.300 -0.470 0.000 2.413 61 C HA -0.309 3.918 4.460 -0.388 0.000 0.277 61 C C 1.764 176.584 174.990 -0.284 0.000 1.265 61 C CA 2.739 61.462 59.018 -0.491 0.000 1.752 61 C CB -1.490 25.747 27.740 -0.838 0.000 1.998 61 C HN 0.426 8.253 8.230 -0.658 0.008 0.489 62 K N -0.527 119.728 120.400 -0.241 0.000 2.116 62 K HA -0.178 4.039 4.320 -0.173 0.000 0.203 62 K C 2.101 178.580 176.600 -0.201 0.000 1.052 62 K CA 2.518 58.693 56.287 -0.186 0.000 0.952 62 K CB 0.157 32.569 32.500 -0.146 0.000 0.729 62 K HN -0.240 7.720 8.250 -0.254 0.138 0.446 63 L N -0.124 120.972 121.223 -0.213 0.000 2.027 63 L HA -0.281 3.919 4.340 -0.233 0.000 0.206 63 L C 0.999 177.628 176.870 -0.402 0.000 1.074 63 L CA 2.993 57.661 54.840 -0.288 0.000 0.745 63 L CB -0.671 41.239 42.059 -0.248 0.000 0.898 63 L HN 0.146 8.074 8.230 -0.193 0.186 0.433 64 K N -0.066 120.134 120.400 -0.332 0.000 2.015 64 K HA -0.436 3.742 4.320 -0.237 0.000 0.220 64 K C -0.443 175.945 176.600 -0.353 0.000 1.055 64 K CA 5.597 61.664 56.287 -0.367 0.000 0.951 64 K CB -2.147 30.098 32.500 -0.426 0.000 0.725 64 K HN 0.551 8.548 8.250 -0.245 0.106 0.449 65 P HA -0.166 4.176 4.420 -0.129 0.000 0.218 65 P C 1.656 178.910 177.300 -0.076 0.000 1.149 65 P CA 2.663 65.672 63.100 -0.151 0.000 0.817 65 P CB -0.515 31.105 31.700 -0.135 0.000 0.785 66 L N -1.810 119.327 121.223 -0.144 0.000 2.017 66 L HA -0.252 4.016 4.340 -0.120 0.000 0.208 66 L C 2.678 179.634 176.870 0.144 0.000 1.073 66 L CA 3.328 58.110 54.840 -0.096 0.000 0.745 66 L CB -0.325 41.571 42.059 -0.273 0.000 0.894 66 L HN -0.896 7.195 8.230 -0.210 0.013 0.432 67 L N -2.132 119.040 121.223 -0.085 0.000 2.083 67 L HA -0.494 3.815 4.340 -0.051 0.000 0.209 67 L C 2.114 179.181 176.870 0.329 0.000 1.083 67 L CA 3.407 58.171 54.840 -0.127 0.000 0.752 67 L CB -0.933 40.674 42.059 -0.754 0.000 0.899 67 L HN 0.185 8.264 8.230 -0.252 0.000 0.433 68 E N 0.406 120.836 120.200 0.382 0.000 2.038 68 E HA -0.445 4.279 4.350 0.623 0.000 0.195 68 E C 2.183 178.966 176.600 0.306 0.000 1.000 68 E CA 3.691 60.358 56.400 0.445 0.000 0.803 68 E CB -0.161 29.714 29.700 0.291 0.000 0.750 68 E HN 0.324 8.633 8.360 0.214 0.179 0.448 69 K N -0.412 120.127 120.400 0.231 0.000 2.097 69 K HA -0.289 4.106 4.320 0.125 0.000 0.206 69 K C 1.914 178.624 176.600 0.184 0.000 1.049 69 K CA 2.216 58.616 56.287 0.188 0.000 0.933 69 K CB -0.625 31.986 32.500 0.185 0.000 0.717 69 K HN -0.020 8.239 8.250 0.193 0.107 0.442 70 W N 0.255 121.674 121.300 0.198 0.000 2.338 70 W HA -0.371 4.293 4.660 0.006 0.000 0.304 70 W C 1.728 178.335 176.519 0.147 0.000 1.212 70 W CA 4.326 61.740 57.345 0.114 0.000 1.264 70 W CB 0.044 29.557 29.460 0.089 0.000 1.142 70 W HN 0.159 8.444 8.180 0.487 0.186 0.512 71 L N -2.093 119.397 121.223 0.446 0.000 2.017 71 L HA -0.522 3.995 4.340 0.296 0.000 0.208 71 L C 1.492 178.336 176.870 -0.043 0.000 1.073 71 L CA 3.032 58.035 54.840 0.272 0.000 0.745 71 L CB -0.284 42.014 42.059 0.398 0.000 0.894 71 L HN 0.136 8.548 8.230 0.623 0.192 0.432 72 N N -2.310 116.389 118.700 -0.002 0.000 2.069 72 N HA -0.304 4.411 4.740 -0.042 0.000 0.191 72 N C 1.319 176.729 175.510 -0.167 0.000 1.031 72 N CA 2.521 55.538 53.050 -0.056 0.000 0.852 72 N CB 0.308 38.795 38.487 -0.000 0.000 1.018 72 N HN -0.279 8.162 8.380 0.100 0.000 0.423 73 D N -0.470 119.768 120.400 -0.269 0.000 2.084 73 D HA -0.216 4.286 4.640 -0.230 0.000 0.196 73 D C 0.275 176.287 176.300 -0.481 0.000 0.985 73 D CA 1.321 55.106 54.000 -0.357 0.000 0.826 73 D CB 0.572 41.119 40.800 -0.422 0.000 0.978 73 D HN -0.221 7.935 8.370 -0.238 0.072 0.456 74 A N -0.833 121.480 122.820 -0.844 0.000 2.596 74 A HA -0.374 2.891 4.320 -1.758 0.000 0.300 74 A C -0.311 176.988 177.584 -0.475 0.000 1.495 74 A CA 0.868 52.361 52.037 -0.906 0.000 0.769 74 A CB -2.320 16.377 19.000 -0.506 0.000 1.047 74 A HN 0.010 7.404 8.150 -1.075 0.112 0.436 75 E N 0.000 119.932 120.200 -0.447 0.000 0.000 75 E HA 0.000 4.302 4.350 -0.079 0.000 0.000 75 E CA 0.000 56.344 56.400 -0.093 0.000 0.000 75 E CB 0.000 29.651 29.700 -0.082 0.000 0.000 75 E HN 0.000 8.258 8.360 -0.757 -0.352 0.000