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 1hae_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHLVKcAEKE KTFcVNGGEc FMVKDLSNPS RYLcKcQPGF TGARcTENVP DATA SEQUENCE MKVQNQEKAE ELY 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 4.481 4.470 0.018 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 H N 2.723 121.783 119.070 -0.016 0.000 2.551 2 H HA 0.128 4.664 4.556 -0.033 0.000 0.358 2 H C -1.055 174.269 175.328 -0.007 0.000 1.151 2 H CA -0.480 55.557 56.048 -0.019 0.000 1.374 2 H CB 2.344 32.099 29.762 -0.011 0.000 1.473 2 H HN -0.557 7.822 8.280 0.166 0.000 0.574 3 L N 5.038 126.297 121.223 0.059 0.000 2.375 3 L HA 0.128 4.711 4.340 0.130 -0.165 0.276 3 L C -0.940 176.124 176.870 0.323 0.000 1.162 3 L CA -0.445 54.447 54.840 0.086 0.000 0.991 3 L CB -0.737 41.165 42.059 -0.261 0.000 1.315 3 L HN 0.300 8.339 8.230 -0.317 0.000 0.431 4 V N 4.680 124.792 119.914 0.330 0.000 2.546 4 V HA 0.124 4.429 4.120 0.308 0.000 0.284 4 V C -1.018 175.288 176.094 0.353 0.000 1.050 4 V CA -2.393 60.085 62.300 0.297 0.000 0.981 4 V CB 2.752 34.661 31.823 0.143 0.000 0.990 4 V HN 0.088 8.427 8.190 0.248 0.000 0.474 5 K N 7.583 128.165 120.400 0.303 0.000 2.448 5 K HA -0.215 4.131 4.320 -0.186 -0.138 0.278 5 K C -0.399 176.200 176.600 -0.002 0.000 1.009 5 K CA 0.734 57.039 56.287 0.031 0.000 0.995 5 K CB 0.023 32.498 32.500 -0.041 0.000 0.917 5 K HN 0.069 8.493 8.250 0.291 0.000 0.481 6 c N 5.819 124.382 118.600 -0.063 0.000 2.642 6 c HA -0.215 4.396 4.570 0.069 0.000 0.420 6 c C 0.435 174.517 174.090 -0.013 0.000 1.349 6 c CA 0.695 57.030 56.329 0.009 0.000 1.821 6 c CB -1.457 41.059 42.510 0.010 0.000 2.637 6 c HN -0.109 7.897 8.230 -0.198 0.106 0.605 7 A N 4.302 127.130 122.820 0.014 0.000 2.386 7 A HA -0.043 4.275 4.320 -0.004 0.000 0.246 7 A C 0.755 178.335 177.584 -0.006 0.000 1.089 7 A CA -0.220 51.819 52.037 0.004 0.000 0.790 7 A CB 1.045 20.053 19.000 0.013 0.000 1.042 7 A HN 0.267 8.440 8.150 0.039 0.000 0.497 8 E N 1.823 122.016 120.200 -0.011 0.000 2.097 8 E HA -0.471 3.862 4.350 -0.028 0.000 0.196 8 E C 1.512 178.105 176.600 -0.012 0.000 1.000 8 E CA 2.819 59.209 56.400 -0.017 0.000 0.804 8 E CB -0.454 29.237 29.700 -0.016 0.000 0.740 8 E HN 0.506 8.861 8.360 -0.009 0.000 0.454 9 K N -4.600 115.800 120.400 -0.001 0.000 2.211 9 K HA -0.263 4.058 4.320 0.002 0.000 0.204 9 K C 1.016 177.622 176.600 0.010 0.000 1.047 9 K CA 2.128 58.418 56.287 0.006 0.000 0.935 9 K CB -0.567 31.941 32.500 0.012 0.000 0.728 9 K HN 0.029 8.280 8.250 0.001 0.000 0.452 10 E N -2.931 117.275 120.200 0.010 0.000 2.447 10 E HA 0.025 4.371 4.350 -0.006 0.000 0.204 10 E C 1.518 178.105 176.600 -0.022 0.000 0.977 10 E CA 0.351 56.750 56.400 -0.001 0.000 0.950 10 E CB 1.237 30.968 29.700 0.051 0.000 0.975 10 E HN -0.286 7.920 8.360 0.009 0.160 0.496 11 K N 0.168 120.551 120.400 -0.029 0.000 2.280 11 K HA -0.217 4.065 4.320 -0.065 0.000 0.202 11 K C 1.535 178.101 176.600 -0.057 0.000 1.047 11 K CA 3.220 59.473 56.287 -0.056 0.000 0.942 11 K CB -0.671 31.784 32.500 -0.075 0.000 0.739 11 K HN 0.230 8.355 8.250 -0.023 0.111 0.457 12 T N -1.083 113.445 114.554 -0.043 0.000 3.085 12 T HA -0.122 4.179 4.350 -0.082 0.000 0.263 12 T C 0.886 175.537 174.700 -0.080 0.000 1.127 12 T CA 1.614 63.678 62.100 -0.062 0.000 1.103 12 T CB -0.655 68.185 68.868 -0.047 0.000 0.921 12 T HN -0.415 7.760 8.240 -0.029 0.048 0.510 13 F N 4.784 124.603 119.950 -0.219 0.000 2.184 13 F HA -0.360 4.021 4.527 -0.244 0.000 0.301 13 F C -1.185 174.478 175.800 -0.228 0.000 1.076 13 F CA 3.314 61.137 58.000 -0.294 0.000 1.295 13 F CB 0.358 39.005 39.000 -0.589 0.000 1.026 13 F HN -0.317 7.832 8.300 0.048 0.181 0.494 14 c N -1.891 116.558 118.600 -0.252 0.000 2.346 14 c HA 0.525 5.058 4.570 -0.369 -0.184 0.326 14 c C -0.684 173.284 174.090 -0.204 0.000 1.224 14 c CA -1.391 54.782 56.329 -0.261 0.000 1.408 14 c CB 0.949 43.380 42.510 -0.131 0.000 2.089 14 c HN -0.865 7.257 8.230 -0.112 0.041 0.456 15 V N 2.285 122.062 119.914 -0.228 0.000 3.503 15 V HA 0.277 4.286 4.120 -0.185 0.000 0.294 15 V C 0.130 176.035 176.094 -0.316 0.000 1.102 15 V CA -2.179 59.989 62.300 -0.219 0.000 0.979 15 V CB 1.369 33.083 31.823 -0.182 0.000 1.240 15 V HN 0.550 8.592 8.190 -0.246 0.000 0.444 16 N N 0.070 118.563 118.700 -0.345 0.000 2.725 16 N HA -0.307 4.213 4.740 -0.366 0.000 0.251 16 N C 0.049 175.270 175.510 -0.481 0.000 1.031 16 N CA 0.901 53.626 53.050 -0.542 0.000 0.720 16 N CB -2.269 35.508 38.487 -1.184 0.000 0.930 16 N HN 0.660 8.894 8.380 -0.243 0.000 0.543 17 G N -7.678 100.961 108.800 -0.268 0.000 2.168 17 G HA2 -0.367 3.512 3.960 -0.135 0.000 0.257 17 G HA3 -0.367 3.498 3.960 -0.158 0.000 0.257 17 G C -0.014 174.788 174.900 -0.163 0.000 0.997 17 G CA 0.096 45.088 45.100 -0.180 0.000 0.708 17 G HN 0.131 8.288 8.290 -0.223 0.000 0.520 18 G N -0.504 108.178 108.800 -0.196 0.000 2.335 18 G HA2 -0.156 3.744 3.960 -0.100 0.000 0.268 18 G HA3 -0.156 3.768 3.960 -0.144 -0.051 0.268 18 G C -0.575 174.267 174.900 -0.098 0.000 1.228 18 G CA -0.459 44.562 45.100 -0.132 0.000 0.968 18 G HN -0.482 7.478 8.290 -0.247 0.182 0.459 19 E N 5.278 125.448 120.200 -0.049 0.000 1.944 19 E HA -0.037 4.190 4.350 -0.205 0.000 0.272 19 E C -1.408 175.037 176.600 -0.260 0.000 1.195 19 E CA -0.994 55.326 56.400 -0.134 0.000 0.926 19 E CB -0.071 29.654 29.700 0.043 0.000 1.051 19 E HN -0.177 8.188 8.360 0.009 0.000 0.404 20 c N 5.494 123.898 118.600 -0.328 0.000 2.576 20 c HA -0.041 4.539 4.570 0.016 0.000 0.401 20 c C -1.058 172.742 174.090 -0.483 0.000 1.314 20 c CA 0.278 56.486 56.329 -0.202 0.000 1.855 20 c CB -0.966 41.494 42.510 -0.083 0.000 2.537 20 c HN 0.275 8.340 8.230 -0.276 0.000 0.578 21 F N 7.066 127.103 119.950 0.146 0.000 2.640 21 F HA 0.662 5.386 4.527 0.114 -0.129 0.324 21 F C -1.486 174.409 175.800 0.159 0.000 1.077 21 F CA -1.952 56.124 58.000 0.128 0.000 0.965 21 F CB 4.557 43.612 39.000 0.092 0.000 1.351 21 F HN 0.507 8.888 8.300 0.294 0.096 0.487 22 M N -0.504 119.272 119.600 0.293 0.000 2.386 22 M HA 0.488 5.131 4.480 0.038 -0.140 0.293 22 M C -2.013 174.329 176.300 0.071 0.000 1.120 22 M CA -0.975 54.384 55.300 0.098 0.000 0.909 22 M CB 4.909 37.516 32.600 0.012 0.000 1.661 22 M HN 0.642 9.137 8.290 0.342 0.000 0.452 23 V N 6.292 126.203 119.914 -0.006 0.000 2.326 23 V HA 0.042 4.312 4.120 0.033 -0.131 0.249 23 V C -0.661 175.428 176.094 -0.009 0.000 1.114 23 V CA -0.527 61.774 62.300 0.001 0.000 1.028 23 V CB -1.737 30.074 31.823 -0.020 0.000 1.170 23 V HN 0.520 8.665 8.190 -0.075 0.000 0.494 24 K N 8.654 129.073 120.400 0.031 0.000 2.237 24 K HA -0.174 4.143 4.320 -0.005 0.000 0.283 24 K C -1.572 175.038 176.600 0.017 0.000 1.080 24 K CA -0.758 55.543 56.287 0.023 0.000 0.965 24 K CB -1.049 31.483 32.500 0.053 0.000 1.098 24 K HN 0.529 8.822 8.250 0.072 0.000 0.434 25 D N 1.862 122.257 120.400 -0.008 0.000 2.717 25 D HA 0.048 4.687 4.640 -0.001 0.000 0.223 25 D C -0.538 175.750 176.300 -0.020 0.000 1.240 25 D CA -0.778 53.217 54.000 -0.009 0.000 0.801 25 D CB 2.707 43.502 40.800 -0.008 0.000 1.556 25 D HN -0.510 7.846 8.370 -0.024 0.000 0.462 26 L N 2.565 123.779 121.223 -0.016 0.000 2.437 26 L HA 0.054 4.379 4.340 -0.024 0.000 0.243 26 L C -0.594 176.263 176.870 -0.021 0.000 1.346 26 L CA 1.138 55.967 54.840 -0.019 0.000 1.233 26 L CB -1.557 40.494 42.059 -0.014 0.000 1.436 26 L HN 0.431 8.655 8.230 -0.011 0.000 0.416 27 S N 1.132 116.816 115.700 -0.027 0.000 4.074 27 S HA 0.099 4.555 4.470 -0.023 0.000 0.220 27 S C 0.000 174.578 174.600 -0.036 0.000 1.164 27 S CA -0.405 57.779 58.200 -0.027 0.000 1.020 27 S CB 1.029 64.216 63.200 -0.022 0.000 1.299 27 S HN 0.231 8.464 8.310 -0.033 0.058 0.509 28 N N 4.130 122.802 118.700 -0.048 0.000 2.482 28 N HA 0.188 4.895 4.740 -0.055 0.000 0.260 28 N C -0.759 174.701 175.510 -0.083 0.000 1.236 28 N CA -0.674 52.336 53.050 -0.067 0.000 0.938 28 N CB -0.123 38.314 38.487 -0.083 0.000 1.128 28 N HN -0.642 7.876 8.380 -0.046 -0.166 0.448 29 P HA -0.069 4.305 4.420 -0.076 0.000 0.212 29 P C -0.798 176.407 177.300 -0.159 0.000 1.180 29 P CA 1.142 64.180 63.100 -0.103 0.000 0.906 29 P CB 0.172 31.819 31.700 -0.090 0.000 0.782 30 S N -5.130 110.410 115.700 -0.267 0.000 2.631 30 S HA 0.053 4.350 4.470 -0.359 -0.043 0.159 30 S C -1.817 172.299 174.600 -0.805 0.000 0.896 30 S CA -0.074 57.847 58.200 -0.465 0.000 1.022 30 S CB 0.621 63.550 63.200 -0.451 0.000 1.722 30 S HN -0.410 7.745 8.310 -0.258 0.000 0.520 31 R N 1.022 121.234 120.500 -0.480 0.000 2.449 31 R HA -0.017 4.078 4.340 -0.410 0.000 0.296 31 R C -0.986 175.056 176.300 -0.431 0.000 1.047 31 R CA 0.518 56.381 56.100 -0.394 0.000 1.018 31 R CB 0.312 30.517 30.300 -0.159 0.000 0.962 31 R HN -0.169 8.266 8.270 -0.307 -0.349 0.428 32 Y N 2.544 122.780 120.300 -0.107 0.000 2.316 32 Y HA 0.501 5.154 4.550 -0.053 -0.135 0.324 32 Y C 0.087 176.038 175.900 0.084 0.000 1.267 32 Y CA -0.812 57.254 58.100 -0.058 0.000 1.311 32 Y CB 1.718 40.041 38.460 -0.230 0.000 1.267 32 Y HN 0.077 8.241 8.280 -0.194 0.000 0.516 33 L N 1.324 122.742 121.223 0.325 0.000 2.555 33 L HA 0.329 4.811 4.340 0.237 0.000 0.264 33 L C -2.482 174.601 176.870 0.355 0.000 0.972 33 L CA -0.352 54.652 54.840 0.273 0.000 0.876 33 L CB 2.883 45.052 42.059 0.183 0.000 1.216 33 L HN 0.654 9.020 8.230 0.387 0.097 0.415 34 c N 6.831 125.608 118.600 0.294 0.000 2.281 34 c HA 0.310 5.231 4.570 0.295 -0.174 0.323 34 c C 0.148 174.371 174.090 0.222 0.000 1.270 34 c CA -1.923 54.561 56.329 0.258 0.000 1.559 34 c CB 0.366 42.979 42.510 0.172 0.000 2.239 34 c HN 0.406 8.787 8.230 0.253 0.000 0.488 35 K N 5.542 126.118 120.400 0.293 0.000 2.111 35 K HA 0.125 4.539 4.320 0.156 0.000 0.249 35 K C -0.585 176.099 176.600 0.139 0.000 1.157 35 K CA -0.673 55.743 56.287 0.215 0.000 1.048 35 K CB -1.462 31.205 32.500 0.279 0.000 1.498 35 K HN 0.530 9.043 8.250 0.438 0.000 0.344 36 c N 3.008 121.668 118.600 0.100 0.000 2.580 36 c HA -0.051 4.523 4.570 0.008 0.000 0.371 36 c C 0.255 174.395 174.090 0.083 0.000 1.308 36 c CA 0.598 56.962 56.329 0.058 0.000 2.428 36 c CB 0.325 42.875 42.510 0.066 0.000 2.529 36 c HN -0.121 8.152 8.230 0.109 0.022 0.657 37 Q N 1.417 121.255 119.800 0.064 0.000 2.421 37 Q HA 0.190 4.588 4.340 0.097 0.000 0.255 37 Q C -1.812 174.345 176.000 0.261 0.000 1.013 37 Q CA -2.160 53.725 55.803 0.136 0.000 0.895 37 Q CB -0.318 28.470 28.738 0.083 0.000 1.271 37 Q HN 0.406 8.648 8.270 -0.047 0.000 0.460 38 P HA -0.165 4.318 4.420 0.105 0.000 0.269 38 P C -0.335 177.027 177.300 0.105 0.000 1.252 38 P CA 0.516 63.689 63.100 0.122 0.000 0.780 38 P CB -0.386 31.356 31.700 0.071 0.000 0.829 39 G N 1.877 110.699 108.800 0.037 0.000 2.327 39 G HA2 -0.283 3.595 3.960 -0.135 0.000 0.159 39 G HA3 -0.283 3.536 3.960 -0.234 0.000 0.159 39 G C -2.156 172.445 174.900 -0.500 0.000 1.056 39 G CA -0.174 44.820 45.100 -0.177 0.000 0.751 39 G HN 0.113 8.445 8.290 0.071 0.000 0.488 40 F N -1.052 118.893 119.950 -0.009 0.000 2.599 40 F HA 0.863 5.539 4.527 -0.018 -0.160 0.311 40 F C -1.276 174.516 175.800 -0.013 0.000 1.076 40 F CA -1.140 56.850 58.000 -0.015 0.000 0.937 40 F CB 4.604 43.593 39.000 -0.019 0.000 1.282 40 F HN -0.745 7.631 8.300 0.126 0.000 0.460 41 T N 1.215 115.855 114.554 0.142 0.000 2.843 41 T HA 0.208 4.606 4.350 0.079 0.000 0.302 41 T C -1.749 172.990 174.700 0.065 0.000 1.232 41 T CA -1.042 61.103 62.100 0.075 0.000 1.009 41 T CB 2.834 71.716 68.868 0.023 0.000 1.254 41 T HN 0.823 9.168 8.240 0.174 0.000 0.504 42 G N 0.598 109.418 108.800 0.035 0.000 2.629 42 G HA2 -0.235 3.730 3.960 0.009 0.000 0.686 42 G HA3 -0.235 3.725 3.960 0.001 0.000 0.686 42 G C 0.096 174.991 174.900 -0.009 0.000 1.232 42 G CA -0.606 44.500 45.100 0.009 0.000 0.803 42 G HN -0.402 7.909 8.290 0.035 0.000 0.638 43 A N 1.145 123.948 122.820 -0.028 0.000 1.917 43 A HA -0.232 4.104 4.320 0.027 0.000 0.219 43 A C 0.144 177.617 177.584 -0.184 0.000 1.182 43 A CA 2.312 54.325 52.037 -0.040 0.000 0.633 43 A CB -0.070 18.921 19.000 -0.016 0.000 0.819 43 A HN 0.395 8.532 8.150 -0.022 0.000 0.448 44 R N -6.460 113.877 120.500 -0.272 0.000 2.359 44 R HA 0.231 4.291 4.340 -0.627 -0.095 0.231 44 R C -0.544 175.625 176.300 -0.219 0.000 0.913 44 R CA -1.064 54.790 56.100 -0.409 0.000 1.075 44 R CB -0.243 29.789 30.300 -0.446 0.000 1.087 44 R HN 0.030 8.174 8.270 -0.189 0.012 0.515 45 c N -2.847 115.697 118.600 -0.092 0.000 4.167 45 c HA -0.257 4.415 4.570 0.095 -0.045 0.302 45 c C 0.105 174.216 174.090 0.034 0.000 1.384 45 c CA 0.424 56.759 56.329 0.009 0.000 2.041 45 c CB -2.922 39.571 42.510 -0.028 0.000 1.303 45 c HN 0.129 8.109 8.230 -0.071 0.208 0.718 46 T N -3.108 111.471 114.554 0.041 0.000 2.939 46 T HA -0.162 4.192 4.350 0.007 0.000 0.254 46 T C 0.112 174.914 174.700 0.170 0.000 1.041 46 T CA 1.676 63.806 62.100 0.050 0.000 1.142 46 T CB 0.827 69.684 68.868 -0.018 0.000 0.874 46 T HN -0.332 7.914 8.240 0.009 0.000 0.452 47 E N 2.804 123.089 120.200 0.143 0.000 2.229 47 E HA 0.103 4.495 4.350 0.071 0.000 0.283 47 E C -1.068 175.553 176.600 0.035 0.000 1.030 47 E CA -1.063 55.387 56.400 0.083 0.000 0.836 47 E CB 0.319 30.031 29.700 0.021 0.000 1.068 47 E HN -0.521 7.902 8.360 0.105 0.000 0.401 48 N N 4.584 123.209 118.700 -0.125 0.000 2.503 48 N HA 0.083 4.238 4.740 -1.212 -0.142 0.267 48 N C -0.746 174.557 175.510 -0.346 0.000 1.214 48 N CA 0.093 52.798 53.050 -0.575 0.000 0.959 48 N CB 1.150 39.319 38.487 -0.531 0.000 1.142 48 N HN 0.304 8.664 8.380 -0.033 0.000 0.455 49 V N -4.014 115.665 119.914 -0.390 0.000 3.102 49 V HA 0.488 4.509 4.120 -0.165 0.000 0.312 49 V C -2.577 173.396 176.094 -0.202 0.000 1.135 49 V CA -3.804 58.366 62.300 -0.217 0.000 1.022 49 V CB 0.474 32.209 31.823 -0.148 0.000 1.056 49 V HN 0.172 7.902 8.190 -0.595 0.103 0.436 50 P HA 0.016 4.370 4.420 -0.110 0.000 0.256 50 P C -0.895 176.345 177.300 -0.100 0.000 1.189 50 P CA 0.706 63.743 63.100 -0.105 0.000 0.808 50 P CB 0.156 31.813 31.700 -0.073 0.000 0.793 51 M N 3.647 123.182 119.600 -0.108 0.000 2.216 51 M HA -0.129 4.307 4.480 -0.073 0.000 0.264 51 M C 0.260 176.525 176.300 -0.057 0.000 1.080 51 M CA 2.373 57.625 55.300 -0.081 0.000 1.153 51 M CB 0.353 32.903 32.600 -0.083 0.000 1.356 51 M HN 0.269 8.486 8.290 -0.121 0.000 0.432 52 K N -1.383 118.980 120.400 -0.061 0.000 2.583 52 K HA 0.405 4.700 4.320 -0.042 0.000 0.263 52 K C 0.071 176.642 176.600 -0.049 0.000 1.038 52 K CA -1.115 55.141 56.287 -0.051 0.000 1.031 52 K CB 1.536 34.001 32.500 -0.058 0.000 1.399 52 K HN -0.802 7.403 8.250 -0.074 0.000 0.531 53 V N -2.613 117.276 119.914 -0.042 0.000 2.052 53 V HA 0.073 4.172 4.120 -0.036 0.000 0.281 53 V C -1.489 174.581 176.094 -0.041 0.000 1.668 53 V CA -1.804 60.474 62.300 -0.036 0.000 1.621 53 V CB -2.598 29.209 31.823 -0.028 0.000 1.488 53 V HN 0.183 8.467 8.190 -0.041 -0.118 0.513 54 Q N 6.733 126.504 119.800 -0.050 0.000 2.828 54 Q HA -0.232 4.197 4.340 -0.056 -0.122 0.234 54 Q C -0.817 175.157 176.000 -0.043 0.000 1.348 54 Q CA 1.049 56.820 55.803 -0.054 0.000 0.878 54 Q CB -1.542 27.155 28.738 -0.069 0.000 1.721 54 Q HN -0.107 8.053 8.270 -0.053 0.079 0.550 55 N N 0.118 118.797 118.700 -0.035 0.000 2.454 55 N HA -0.054 4.672 4.740 -0.025 0.000 0.321 55 N C 0.187 175.685 175.510 -0.020 0.000 0.690 55 N CA 0.884 53.918 53.050 -0.026 0.000 0.556 55 N CB 0.580 39.052 38.487 -0.024 0.000 2.430 55 N HN 0.289 8.768 8.380 -0.036 -0.121 1.189 56 Q N 2.270 122.058 119.800 -0.020 0.000 3.184 56 Q HA 0.076 4.410 4.340 -0.010 0.000 0.288 56 Q C 0.265 176.257 176.000 -0.015 0.000 1.412 56 Q CA -0.153 55.642 55.803 -0.014 0.000 0.991 56 Q CB -1.274 27.455 28.738 -0.014 0.000 1.688 56 Q HN -0.029 8.226 8.270 -0.025 0.000 0.554 57 E N 0.866 121.059 120.200 -0.011 0.000 2.204 57 E HA -0.287 4.050 4.350 -0.022 0.000 0.195 57 E C 0.850 177.457 176.600 0.012 0.000 0.990 57 E CA 2.185 58.581 56.400 -0.007 0.000 0.821 57 E CB -0.322 29.378 29.700 -0.000 0.000 0.750 57 E HN -0.339 7.952 8.360 -0.010 0.062 0.477 58 K N -3.917 116.491 120.400 0.014 0.000 2.097 58 K HA -0.140 4.200 4.320 0.034 0.000 0.206 58 K C 0.510 177.124 176.600 0.023 0.000 1.049 58 K CA 0.380 56.681 56.287 0.022 0.000 0.933 58 K CB -0.354 32.155 32.500 0.014 0.000 0.717 58 K HN 0.196 8.425 8.250 0.007 0.025 0.442 59 A N -0.712 122.114 122.820 0.010 0.000 2.406 59 A HA 0.033 4.360 4.320 0.012 0.000 0.243 59 A C 0.787 178.377 177.584 0.010 0.000 1.082 59 A CA -0.036 52.005 52.037 0.007 0.000 0.786 59 A CB 0.585 19.583 19.000 -0.004 0.000 1.029 59 A HN -0.698 7.321 8.150 0.003 0.133 0.495 60 E N 1.113 121.321 120.200 0.014 0.000 2.545 60 E HA -0.113 4.266 4.350 0.047 0.000 0.271 60 E C -0.522 176.072 176.600 -0.010 0.000 1.508 60 E CA 0.818 57.232 56.400 0.022 0.000 1.774 60 E CB -2.698 27.021 29.700 0.031 0.000 1.460 60 E HN 0.500 8.867 8.360 0.012 0.000 0.449 61 E N -1.128 119.048 120.200 -0.040 0.000 2.216 61 E HA -0.150 4.167 4.350 -0.056 0.000 0.192 61 E C 0.938 177.450 176.600 -0.146 0.000 0.973 61 E CA 1.105 57.462 56.400 -0.071 0.000 0.851 61 E CB 0.028 29.691 29.700 -0.063 0.000 0.804 61 E HN 0.074 8.305 8.360 -0.034 0.109 0.477 62 L N -1.496 119.596 121.223 -0.218 0.000 2.068 62 L HA -0.161 3.894 4.340 -0.476 0.000 0.204 62 L C 0.333 176.713 176.870 -0.818 0.000 1.076 62 L CA 1.927 56.448 54.840 -0.532 0.000 0.753 62 L CB 0.660 42.396 42.059 -0.538 0.000 0.910 62 L HN -0.423 7.725 8.230 -0.137 0.000 0.439 63 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 63 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 63 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 63 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 63 Y HN 0.000 8.239 8.280 -0.068 0.000 0.758