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 1xx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVARVGKMV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKK 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 3.684 123.590 119.914 -0.013 0.000 2.408 2 V HA 0.125 4.238 4.120 -0.011 0.000 0.267 2 V C -1.549 174.533 176.094 -0.020 0.000 1.047 2 V CA -0.063 62.228 62.300 -0.014 0.000 0.937 2 V CB 0.272 32.086 31.823 -0.015 0.000 0.999 2 V HN -0.149 8.033 8.190 -0.013 0.000 0.472 3 K N 6.138 126.527 120.400 -0.019 0.000 2.469 3 K HA 0.210 4.505 4.320 -0.041 0.000 0.268 3 K C -1.325 175.263 176.600 -0.019 0.000 1.027 3 K CA -2.213 54.058 56.287 -0.027 0.000 0.893 3 K CB 4.075 36.563 32.500 -0.020 0.000 1.460 3 K HN -0.063 8.179 8.250 -0.013 0.000 0.449 4 V N 1.217 121.111 119.914 -0.033 0.000 2.458 4 V HA -0.201 3.907 4.120 -0.020 0.000 0.287 4 V C -0.547 175.631 176.094 0.140 0.000 1.009 4 V CA 1.225 63.527 62.300 0.004 0.000 1.091 4 V CB 0.163 31.910 31.823 -0.127 0.000 0.960 4 V HN 0.525 8.680 8.190 -0.059 0.000 0.476 5 K N 6.715 127.198 120.400 0.138 0.000 3.135 5 K HA 0.231 4.686 4.320 0.024 -0.121 0.210 5 K C -0.793 175.863 176.600 0.095 0.000 1.176 5 K CA -1.288 55.043 56.287 0.074 0.000 1.064 5 K CB 0.305 32.816 32.500 0.018 0.000 1.009 5 K HN 0.202 8.518 8.250 0.110 0.000 0.472 6 F N -1.856 118.149 119.950 0.090 0.000 2.579 6 F HA -0.172 4.447 4.527 0.154 0.000 0.311 6 F C -1.201 174.668 175.800 0.114 0.000 1.272 6 F CA -1.560 56.537 58.000 0.161 0.000 1.335 6 F CB 0.193 39.395 39.000 0.338 0.000 1.191 6 F HN -0.695 8.016 8.300 0.799 0.069 0.575 7 K N -0.759 119.697 120.400 0.094 0.000 2.367 7 K HA 0.291 4.646 4.320 -0.181 -0.144 0.263 7 K C -1.405 175.265 176.600 0.117 0.000 1.000 7 K CA -1.018 55.253 56.287 -0.026 0.000 0.891 7 K CB 1.146 33.670 32.500 0.039 0.000 1.117 7 K HN -0.267 8.192 8.250 0.349 0.000 0.443 8 Y N 6.372 126.571 120.300 -0.167 0.000 2.360 8 Y HA 0.042 4.694 4.550 0.170 0.000 0.337 8 Y C -0.416 175.490 175.900 0.010 0.000 1.039 8 Y CA -1.321 56.798 58.100 0.031 0.000 1.109 8 Y CB 2.987 41.492 38.460 0.075 0.000 1.201 8 Y HN 0.418 8.616 8.280 -0.136 0.000 0.458 9 K N 4.300 124.427 120.400 -0.455 0.000 3.100 9 K HA -0.400 3.732 4.320 -0.312 0.000 0.261 9 K C -0.442 176.073 176.600 -0.143 0.000 0.920 9 K CA 0.336 56.417 56.287 -0.344 0.000 0.683 9 K CB -2.751 29.505 32.500 -0.407 0.000 1.349 9 K HN 0.879 8.756 8.250 -0.622 0.000 0.473 10 G N -3.313 105.436 108.800 -0.085 0.000 2.298 10 G HA2 -0.407 3.534 3.960 -0.031 0.000 0.287 10 G HA3 -0.407 3.524 3.960 -0.048 0.000 0.287 10 G C -1.297 173.579 174.900 -0.040 0.000 1.075 10 G CA -0.044 45.027 45.100 -0.048 0.000 0.960 10 G HN 0.284 8.512 8.290 -0.077 0.015 0.502 11 E N -2.132 118.044 120.200 -0.040 0.000 2.431 11 E HA -0.020 4.306 4.350 -0.040 0.000 0.287 11 E C -2.123 174.426 176.600 -0.085 0.000 1.032 11 E CA -1.703 54.670 56.400 -0.045 0.000 0.839 11 E CB 2.219 31.901 29.700 -0.030 0.000 1.218 11 E HN -0.622 7.716 8.360 -0.037 0.000 0.424 12 E N 4.223 124.366 120.200 -0.094 0.000 2.415 12 E HA -0.097 4.280 4.350 -0.188 -0.140 0.263 12 E C -0.589 175.880 176.600 -0.219 0.000 0.995 12 E CA 1.209 57.518 56.400 -0.152 0.000 0.915 12 E CB 0.469 30.111 29.700 -0.096 0.000 0.951 12 E HN 0.279 8.600 8.360 -0.065 0.000 0.449 13 K N 6.528 126.669 120.400 -0.431 0.000 2.513 13 K HA 0.262 4.432 4.320 -0.250 0.000 0.251 13 K C -1.964 174.344 176.600 -0.487 0.000 0.939 13 K CA -1.036 54.963 56.287 -0.479 0.000 0.793 13 K CB 3.209 35.350 32.500 -0.599 0.000 1.241 13 K HN 0.247 8.166 8.250 -0.551 0.000 0.431 14 E N 4.443 124.536 120.200 -0.177 0.000 2.191 14 E HA 0.696 5.271 4.350 0.020 -0.214 0.274 14 E C -1.114 175.511 176.600 0.043 0.000 0.948 14 E CA -1.272 55.111 56.400 -0.028 0.000 0.802 14 E CB 2.140 31.823 29.700 -0.027 0.000 1.137 14 E HN 0.143 8.421 8.360 -0.137 0.000 0.397 15 V N 3.340 123.308 119.914 0.091 0.000 2.808 15 V HA 0.276 4.402 4.120 0.010 0.000 0.308 15 V C -2.142 173.945 176.094 -0.011 0.000 1.099 15 V CA -1.780 60.529 62.300 0.015 0.000 0.920 15 V CB 4.646 36.398 31.823 -0.117 0.000 1.014 15 V HN -0.219 8.042 8.190 0.118 0.000 0.425 16 D N 7.147 127.544 120.400 -0.005 0.000 2.443 16 D HA -0.010 4.620 4.640 -0.017 0.000 0.239 16 D C 1.087 177.372 176.300 -0.025 0.000 1.136 16 D CA 1.450 55.444 54.000 -0.011 0.000 0.879 16 D CB 0.844 41.645 40.800 0.001 0.000 1.195 16 D HN 0.246 8.620 8.370 0.007 0.000 0.443 17 T N 4.448 118.978 114.554 -0.040 0.000 2.929 17 T HA -0.351 3.947 4.350 -0.087 0.000 0.271 17 T C 0.765 175.448 174.700 -0.028 0.000 1.085 17 T CA 3.653 65.720 62.100 -0.056 0.000 1.125 17 T CB 0.097 68.929 68.868 -0.061 0.000 0.874 17 T HN 0.395 8.614 8.240 -0.036 0.000 0.494 18 S N 0.198 115.891 115.700 -0.012 0.000 2.442 18 S HA -0.173 4.294 4.470 -0.005 0.000 0.236 18 S C 0.435 175.043 174.600 0.013 0.000 1.007 18 S CA 2.177 60.376 58.200 -0.001 0.000 0.965 18 S CB -0.895 62.306 63.200 0.002 0.000 0.773 18 S HN -0.019 8.242 8.310 -0.012 0.042 0.504 19 K N 2.102 122.518 120.400 0.027 0.000 3.101 19 K HA 0.192 4.541 4.320 0.048 0.000 0.229 19 K C -2.081 174.573 176.600 0.090 0.000 1.232 19 K CA -0.891 55.433 56.287 0.061 0.000 1.210 19 K CB -0.016 32.538 32.500 0.089 0.000 1.284 19 K HN -0.576 7.530 8.250 0.018 0.154 0.448 20 I N -0.332 120.269 120.570 0.051 0.000 2.389 20 I HA 0.064 4.312 4.170 0.130 0.000 0.288 20 I C -0.456 175.689 176.117 0.047 0.000 0.999 20 I CA -2.025 59.311 61.300 0.061 0.000 1.129 20 I CB 0.519 38.513 38.000 -0.009 0.000 1.288 20 I HN -0.745 7.397 8.210 0.026 0.083 0.444 21 K N 7.302 127.739 120.400 0.062 0.000 2.102 21 K HA -0.063 4.270 4.320 0.022 0.000 0.206 21 K C 0.526 177.147 176.600 0.034 0.000 1.031 21 K CA 1.388 57.695 56.287 0.033 0.000 0.962 21 K CB 1.258 33.767 32.500 0.015 0.000 0.811 21 K HN 0.498 8.807 8.250 0.098 0.000 0.453 22 K N -1.279 119.154 120.400 0.055 0.000 2.443 22 K HA 0.252 4.594 4.320 0.037 0.000 0.252 22 K C -2.278 174.382 176.600 0.100 0.000 0.933 22 K CA -1.355 54.965 56.287 0.054 0.000 0.792 22 K CB 3.064 35.586 32.500 0.035 0.000 1.185 22 K HN -0.421 7.873 8.250 0.074 0.000 0.425 23 V N 4.516 124.475 119.914 0.075 0.000 2.235 23 V HA 0.197 4.435 4.120 0.196 0.000 0.266 23 V C -2.180 173.962 176.094 0.080 0.000 1.055 23 V CA -1.582 60.776 62.300 0.097 0.000 0.844 23 V CB 0.174 32.008 31.823 0.018 0.000 1.097 23 V HN 0.637 8.854 8.190 0.045 0.000 0.453 24 A N 7.667 130.544 122.820 0.095 0.000 2.240 24 A HA 0.263 4.611 4.320 0.047 0.000 0.292 24 A C -2.245 175.381 177.584 0.070 0.000 1.121 24 A CA -0.715 51.360 52.037 0.063 0.000 0.851 24 A CB 1.503 20.531 19.000 0.046 0.000 1.167 24 A HN -0.132 8.092 8.150 0.123 0.000 0.503 25 R N -0.725 119.805 120.500 0.049 0.000 2.515 25 R HA 0.071 4.448 4.340 0.062 0.000 0.291 25 R C -0.688 175.633 176.300 0.035 0.000 1.046 25 R CA -0.531 55.597 56.100 0.048 0.000 0.914 25 R CB 1.561 31.885 30.300 0.039 0.000 1.191 25 R HN 0.056 8.349 8.270 0.038 0.000 0.435 26 V N 4.946 124.881 119.914 0.036 0.000 3.324 26 V HA 0.216 4.349 4.120 0.022 0.000 0.192 26 V C -0.408 175.701 176.094 0.024 0.000 1.223 26 V CA -0.485 61.830 62.300 0.026 0.000 1.400 26 V CB -0.037 31.800 31.823 0.024 0.000 1.277 26 V HN 0.257 8.474 8.190 0.045 0.000 0.486 27 G N -0.557 108.258 108.800 0.025 0.000 2.593 27 G HA2 0.057 4.028 3.960 0.019 0.000 0.212 27 G HA3 0.057 4.029 3.960 0.020 0.000 0.212 27 G C -0.511 174.404 174.900 0.025 0.000 1.934 27 G CA 0.362 45.475 45.100 0.022 0.000 0.861 27 G HN 0.110 8.416 8.290 0.027 0.000 0.629 28 K N -0.924 119.492 120.400 0.027 0.000 2.373 28 K HA 0.318 4.805 4.320 0.027 -0.150 0.202 28 K C -0.962 175.661 176.600 0.038 0.000 1.025 28 K CA -0.365 55.939 56.287 0.029 0.000 1.115 28 K CB 0.382 32.896 32.500 0.024 0.000 0.858 28 K HN 0.181 8.446 8.250 0.026 0.000 0.525 29 M N -3.376 116.251 119.600 0.045 0.000 2.761 29 M HA 0.309 4.828 4.480 0.065 0.000 0.305 29 M C -2.165 174.180 176.300 0.076 0.000 1.235 29 M CA -0.795 54.542 55.300 0.062 0.000 0.850 29 M CB 3.659 36.295 32.600 0.061 0.000 1.744 29 M HN -0.751 7.494 8.290 0.040 0.069 0.480 30 V N 0.224 120.205 119.914 0.112 0.000 2.347 30 V HA 0.300 4.491 4.120 0.119 0.000 0.280 30 V C -1.009 175.195 176.094 0.183 0.000 1.021 30 V CA -0.558 61.834 62.300 0.154 0.000 0.847 30 V CB 1.080 33.016 31.823 0.189 0.000 0.990 30 V HN 0.153 8.417 8.190 0.124 0.000 0.444 31 S N 8.103 123.877 115.700 0.122 0.000 2.505 31 S HA 0.657 5.284 4.470 -0.045 -0.184 0.280 31 S C -0.583 174.048 174.600 0.052 0.000 1.197 31 S CA -0.888 57.330 58.200 0.030 0.000 1.138 31 S CB 0.259 63.461 63.200 0.003 0.000 1.010 31 S HN 0.535 8.910 8.310 0.107 0.000 0.480 32 F N 2.645 122.592 119.950 -0.005 0.000 2.461 32 F HA 0.651 5.236 4.527 -0.016 -0.067 0.332 32 F C -1.363 174.425 175.800 -0.021 0.000 1.073 32 F CA -2.972 55.016 58.000 -0.021 0.000 1.017 32 F CB 2.099 41.074 39.000 -0.041 0.000 1.301 32 F HN 0.014 8.155 8.300 -0.265 0.000 0.492 33 T N -1.373 113.271 114.554 0.150 0.000 2.906 33 T HA 0.672 5.087 4.350 -0.189 -0.179 0.302 33 T C -1.106 173.664 174.700 0.116 0.000 1.002 33 T CA -1.647 60.445 62.100 -0.013 0.000 0.988 33 T CB 1.143 69.975 68.868 -0.060 0.000 0.972 33 T HN 0.726 9.138 8.240 0.288 0.000 0.447 34 Y N 2.271 122.571 120.300 -0.001 0.000 2.453 34 Y HA 0.427 5.063 4.550 0.042 -0.061 0.326 34 Y C -2.358 173.525 175.900 -0.029 0.000 1.186 34 Y CA -3.407 54.701 58.100 0.013 0.000 1.200 34 Y CB 1.833 40.299 38.460 0.009 0.000 1.247 34 Y HN 0.270 8.421 8.280 -0.215 0.000 0.482 35 D N -0.533 119.909 120.400 0.071 0.000 2.441 35 D HA 0.016 4.594 4.640 -0.103 0.000 0.221 35 D C -0.921 175.407 176.300 0.047 0.000 1.156 35 D CA -0.285 53.709 54.000 -0.010 0.000 0.896 35 D CB 1.047 41.859 40.800 0.019 0.000 1.028 35 D HN -0.086 8.266 8.370 0.169 0.120 0.509 36 D N 4.865 125.230 120.400 -0.058 0.000 2.349 36 D HA 0.008 4.730 4.640 0.138 0.000 0.214 36 D C 0.459 176.763 176.300 0.007 0.000 1.063 36 D CA -0.624 53.397 54.000 0.034 0.000 0.847 36 D CB 1.157 41.957 40.800 0.001 0.000 0.933 36 D HN -0.183 8.057 8.370 -0.216 0.000 0.513 37 N N -3.152 115.537 118.700 -0.018 0.000 2.858 37 N HA -0.495 4.237 4.740 -0.014 0.000 0.221 37 N C 1.374 176.875 175.510 -0.016 0.000 0.175 37 N CA 2.313 55.357 53.050 -0.010 0.000 4.001 37 N CB -1.847 36.646 38.487 0.009 0.000 0.946 37 N HN -0.014 8.267 8.380 -0.037 0.077 0.234 38 G N 1.750 110.547 108.800 -0.004 0.000 2.545 38 G HA2 -0.273 3.690 3.960 0.005 0.000 0.222 38 G HA3 -0.273 3.695 3.960 0.014 0.000 0.222 38 G C -0.698 174.194 174.900 -0.012 0.000 1.126 38 G CA 1.325 46.426 45.100 0.001 0.000 0.754 38 G HN -0.067 8.175 8.290 0.007 0.052 0.583 39 K N -4.472 115.905 120.400 -0.040 0.000 2.670 39 K HA 0.067 4.361 4.320 -0.044 0.000 0.289 39 K C -1.815 174.713 176.600 -0.120 0.000 1.045 39 K CA -1.158 55.095 56.287 -0.056 0.000 0.834 39 K CB 0.153 32.637 32.500 -0.026 0.000 1.531 39 K HN -0.734 7.460 8.250 -0.055 0.023 0.376 40 T N 3.202 117.685 114.554 -0.119 0.000 3.162 40 T HA -0.037 4.197 4.350 -0.193 0.000 0.264 40 T C 0.360 174.885 174.700 -0.291 0.000 0.959 40 T CA 0.942 62.936 62.100 -0.177 0.000 1.118 40 T CB -1.415 67.383 68.868 -0.116 0.000 0.979 40 T HN 0.098 8.290 8.240 -0.080 0.000 0.679 41 G N 2.540 111.001 108.800 -0.565 0.000 2.313 41 G HA2 -0.116 3.478 3.960 -0.610 0.000 0.250 41 G HA3 -0.116 2.572 3.960 -2.121 0.000 0.250 41 G C -2.240 172.117 174.900 -0.905 0.000 1.281 41 G CA -0.099 44.357 45.100 -1.074 0.000 0.917 41 G HN -0.252 7.701 8.290 -0.533 0.017 0.501 42 R N 4.139 124.423 120.500 -0.359 0.000 2.480 42 R HA 0.449 4.731 4.340 -0.369 -0.163 0.306 42 R C -1.122 175.120 176.300 -0.095 0.000 0.958 42 R CA -1.295 54.670 56.100 -0.224 0.000 0.861 42 R CB 2.860 33.093 30.300 -0.112 0.000 1.171 42 R HN -0.142 8.064 8.270 -0.106 0.000 0.445 43 G N 3.514 111.896 108.800 -0.698 0.000 2.448 43 G HA2 0.380 4.414 3.960 0.123 0.000 0.324 43 G HA3 0.380 3.411 3.960 -1.548 0.000 0.324 43 G C -2.822 171.744 174.900 -0.557 0.000 1.203 43 G CA -1.264 43.409 45.100 -0.712 0.000 0.954 43 G HN 0.030 7.629 8.290 -1.151 0.000 0.480 44 A N 2.707 125.545 122.820 0.030 0.000 2.335 44 A HA 1.120 5.756 4.320 0.061 -0.279 0.304 44 A C -1.935 175.786 177.584 0.228 0.000 1.118 44 A CA -1.699 50.398 52.037 0.101 0.000 0.757 44 A CB 3.271 22.312 19.000 0.068 0.000 1.188 44 A HN 0.218 8.525 8.150 0.262 0.000 0.460 45 V N 2.853 122.915 119.914 0.246 0.000 2.851 45 V HA 0.411 4.639 4.120 0.179 0.000 0.307 45 V C -1.932 174.251 176.094 0.148 0.000 1.129 45 V CA -2.134 60.297 62.300 0.217 0.000 0.932 45 V CB 4.431 36.424 31.823 0.284 0.000 1.024 45 V HN 0.030 8.366 8.190 0.244 0.000 0.426 46 S N 7.489 123.251 115.700 0.104 0.000 2.552 46 S HA -0.115 4.397 4.470 0.070 0.000 0.289 46 S C 1.183 175.824 174.600 0.070 0.000 1.304 46 S CA 1.534 59.779 58.200 0.074 0.000 1.063 46 S CB 0.363 63.596 63.200 0.055 0.000 0.848 46 S HN 0.421 8.791 8.310 0.100 0.000 0.499 47 E N 5.945 126.179 120.200 0.057 0.000 2.110 47 E HA -0.331 4.049 4.350 0.051 0.000 0.193 47 E C 1.836 178.457 176.600 0.034 0.000 0.988 47 E CA 2.991 59.419 56.400 0.046 0.000 0.804 47 E CB -0.312 29.411 29.700 0.038 0.000 0.745 47 E HN 0.028 8.420 8.360 0.054 0.000 0.458 48 K N -4.134 116.285 120.400 0.031 0.000 2.366 48 K HA -0.156 4.176 4.320 0.020 0.000 0.198 48 K C -0.123 176.492 176.600 0.025 0.000 1.044 48 K CA 1.501 57.802 56.287 0.024 0.000 0.973 48 K CB -0.497 32.016 32.500 0.021 0.000 0.767 48 K HN 0.222 8.480 8.250 0.034 0.012 0.475 49 D N -1.070 119.351 120.400 0.035 0.000 2.368 49 D HA 0.092 4.748 4.640 0.028 0.000 0.218 49 D C -0.854 175.472 176.300 0.043 0.000 1.112 49 D CA -0.613 53.409 54.000 0.037 0.000 0.834 49 D CB 0.366 41.191 40.800 0.043 0.000 0.953 49 D HN -0.795 7.428 8.370 0.041 0.172 0.505 50 A N 0.109 122.953 122.820 0.040 0.000 2.409 50 A HA 0.183 4.535 4.320 0.053 0.000 0.262 50 A C -2.496 175.096 177.584 0.013 0.000 1.113 50 A CA -1.880 50.178 52.037 0.035 0.000 0.790 50 A CB -0.074 18.942 19.000 0.028 0.000 1.046 50 A HN -0.797 7.176 8.150 0.036 0.199 0.496 51 P HA 0.138 4.557 4.420 -0.001 0.000 0.275 51 P C 0.288 177.575 177.300 -0.022 0.000 1.227 51 P CA -1.005 62.091 63.100 -0.007 0.000 0.781 51 P CB 1.152 32.847 31.700 -0.008 0.000 0.906 52 K N 4.497 124.886 120.400 -0.017 0.000 2.090 52 K HA -0.504 3.805 4.320 -0.017 0.000 0.218 52 K C 1.808 178.388 176.600 -0.034 0.000 1.055 52 K CA 3.877 60.151 56.287 -0.021 0.000 0.941 52 K CB -0.201 32.289 32.500 -0.017 0.000 0.722 52 K HN 0.422 8.665 8.250 -0.012 0.000 0.458 53 E N -2.621 117.554 120.200 -0.041 0.000 2.033 53 E HA -0.277 4.044 4.350 -0.049 0.000 0.199 53 E C 2.389 178.939 176.600 -0.083 0.000 1.011 53 E CA 2.985 59.351 56.400 -0.058 0.000 0.815 53 E CB -0.805 28.858 29.700 -0.063 0.000 0.755 53 E HN 0.078 8.412 8.360 -0.035 0.005 0.451 54 L N -1.553 119.605 121.223 -0.108 0.000 2.217 54 L HA -0.151 4.075 4.340 -0.190 0.000 0.211 54 L C 1.430 178.244 176.870 -0.093 0.000 1.107 54 L CA 2.223 56.970 54.840 -0.155 0.000 0.783 54 L CB -0.007 41.918 42.059 -0.224 0.000 0.919 54 L HN -0.595 7.579 8.230 -0.095 0.000 0.442 55 L N -2.564 118.626 121.223 -0.055 0.000 2.217 55 L HA -0.417 3.909 4.340 -0.023 0.000 0.211 55 L C 1.347 178.200 176.870 -0.028 0.000 1.107 55 L CA 2.460 57.282 54.840 -0.030 0.000 0.783 55 L CB 0.011 42.060 42.059 -0.017 0.000 0.919 55 L HN 0.130 8.206 8.230 -0.053 0.123 0.442 56 D N -0.679 119.699 120.400 -0.036 0.000 2.249 56 D HA -0.160 4.467 4.640 -0.021 0.000 0.205 56 D C 2.292 178.573 176.300 -0.032 0.000 0.962 56 D CA 2.810 56.792 54.000 -0.029 0.000 0.860 56 D CB 0.343 41.126 40.800 -0.029 0.000 0.955 56 D HN -0.209 8.002 8.370 -0.044 0.133 0.505 57 M N -1.815 117.757 119.600 -0.047 0.000 2.619 57 M HA -0.129 4.329 4.480 -0.037 0.000 0.251 57 M C 0.577 176.860 176.300 -0.030 0.000 1.106 57 M CA 0.647 55.919 55.300 -0.046 0.000 1.086 57 M CB -0.184 32.370 32.600 -0.077 0.000 1.465 57 M HN -0.637 7.479 8.290 -0.060 0.138 0.506 58 L N -4.516 116.693 121.223 -0.023 0.000 2.357 58 L HA 0.061 4.400 4.340 -0.002 0.000 0.211 58 L C 2.030 178.898 176.870 -0.003 0.000 1.075 58 L CA 0.794 55.629 54.840 -0.007 0.000 0.830 58 L CB 0.698 42.757 42.059 -0.001 0.000 0.996 58 L HN -0.847 7.185 8.230 -0.028 0.180 0.467 59 A N -0.673 122.143 122.820 -0.007 0.000 2.019 59 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 59 A C 0.402 177.984 177.584 -0.004 0.000 1.164 59 A CA 2.582 54.616 52.037 -0.004 0.000 0.644 59 A CB -0.506 18.490 19.000 -0.006 0.000 0.805 59 A HN -0.615 7.528 8.150 -0.012 0.000 0.449 60 R N -4.470 116.027 120.500 -0.006 0.000 2.363 60 R HA -0.076 4.262 4.340 -0.004 0.000 0.236 60 R C -0.462 175.837 176.300 -0.002 0.000 0.966 60 R CA 0.429 56.526 56.100 -0.005 0.000 1.100 60 R CB -0.143 30.153 30.300 -0.007 0.000 1.125 60 R HN -0.477 7.752 8.270 -0.009 0.036 0.514 61 A N -0.415 122.405 122.820 0.001 0.000 2.295 61 A HA 0.218 4.540 4.320 0.004 0.000 0.193 61 A C -0.680 176.908 177.584 0.006 0.000 1.512 61 A CA 0.626 52.666 52.037 0.004 0.000 1.103 61 A CB 1.753 20.757 19.000 0.007 0.000 1.331 61 A HN 0.104 8.055 8.150 0.000 0.200 0.501 62 E N -3.125 117.078 120.200 0.005 0.000 2.423 62 E HA -0.010 4.344 4.350 0.008 0.000 0.198 62 E C -0.186 176.416 176.600 0.005 0.000 1.038 62 E CA 0.382 56.786 56.400 0.006 0.000 1.011 62 E CB -0.122 29.583 29.700 0.008 0.000 1.118 62 E HN -0.397 7.965 8.360 0.004 0.000 0.451 63 R N -2.880 117.622 120.500 0.003 0.000 2.310 63 R HA -0.046 4.296 4.340 0.003 0.000 0.199 63 R C 0.166 176.468 176.300 0.002 0.000 0.891 63 R CA 1.084 57.185 56.100 0.002 0.000 1.060 63 R CB 1.082 31.383 30.300 0.001 0.000 1.188 63 R HN -0.082 8.102 8.270 0.003 0.087 0.607 64 E N -3.421 116.780 120.200 0.003 0.000 2.693 64 E HA 0.081 4.432 4.350 0.002 0.000 0.214 64 E C -0.721 175.881 176.600 0.003 0.000 0.990 64 E CA -0.140 56.262 56.400 0.002 0.000 1.047 64 E CB 0.199 29.900 29.700 0.002 0.000 1.039 64 E HN -0.336 8.026 8.360 0.003 0.000 0.475 65 K N -0.243 120.160 120.400 0.004 0.000 2.642 65 K HA 0.041 4.363 4.320 0.005 0.000 0.214 65 K C -0.254 176.350 176.600 0.006 0.000 1.451 65 K CA 0.122 56.412 56.287 0.005 0.000 0.917 65 K CB 0.897 33.401 32.500 0.006 0.000 1.779 65 K HN -0.296 7.893 8.250 0.004 0.063 0.447 66 K N 0.000 120.404 120.400 0.007 0.000 2.780 66 K HA 0.000 4.325 4.320 0.008 0.000 0.191 66 K CA 0.000 56.291 56.287 0.007 0.000 0.838 66 K CB 0.000 32.505 32.500 0.008 0.000 1.064 66 K HN 0.000 8.254 8.250 0.007 0.000 0.543