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 1g2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRGSDISKTc cFQYSHKPLP WTWVRSYEFT SNScSQRAVI FTTKRGKKVc DATA SEQUENCE THPRKKWVQK YISLLKTPKQ L 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 T HA 0.000 4.357 4.350 0.012 0.000 0.000 1 T C 0.000 174.707 174.700 0.012 0.000 0.000 1 T CA 0.000 62.110 62.100 0.017 0.000 0.000 1 T CB 0.000 68.882 68.868 0.024 0.000 0.000 2 R N 1.545 122.054 120.500 0.014 0.000 2.776 2 R HA 0.241 4.585 4.340 0.008 0.000 0.391 2 R C -0.378 175.927 176.300 0.008 0.000 1.116 2 R CA -0.068 56.038 56.100 0.010 0.000 1.056 2 R CB 0.915 31.222 30.300 0.012 0.000 1.369 2 R HN -0.055 8.225 8.270 0.018 0.000 0.590 3 G N -0.391 108.413 108.800 0.007 0.000 2.542 3 G HA2 0.065 4.027 3.960 0.004 0.000 0.208 3 G HA3 0.065 4.028 3.960 0.005 0.000 0.208 3 G C -1.019 173.882 174.900 0.001 0.000 1.976 3 G CA 0.157 45.260 45.100 0.004 0.000 0.722 3 G HN -0.259 8.035 8.290 0.006 0.000 0.798 4 S N 1.423 117.122 115.700 -0.001 0.000 2.406 4 S HA 0.123 4.591 4.470 -0.003 0.000 0.224 4 S C -0.259 174.337 174.600 -0.007 0.000 1.426 4 S CA -1.109 57.089 58.200 -0.004 0.000 1.179 4 S CB 0.337 63.534 63.200 -0.004 0.000 1.042 4 S HN -0.241 8.069 8.310 -0.001 0.000 0.479 5 D N 6.833 127.229 120.400 -0.006 0.000 2.310 5 D HA -0.118 4.514 4.640 -0.013 0.000 0.212 5 D C -0.263 176.031 176.300 -0.011 0.000 0.965 5 D CA 0.967 54.961 54.000 -0.010 0.000 0.879 5 D CB 0.247 41.042 40.800 -0.007 0.000 0.921 5 D HN 0.491 8.859 8.370 -0.004 0.000 0.510 6 I N -1.923 118.642 120.570 -0.008 0.000 3.832 6 I HA 0.131 4.296 4.170 -0.008 0.000 0.324 6 I C 0.115 176.227 176.117 -0.008 0.000 1.447 6 I CA -0.285 61.011 61.300 -0.007 0.000 1.242 6 I CB -0.624 37.373 38.000 -0.005 0.000 1.212 6 I HN -0.608 7.547 8.210 -0.006 0.051 0.415 7 S N 1.892 117.586 115.700 -0.011 0.000 2.596 7 S HA 0.038 4.503 4.470 -0.007 0.000 0.248 7 S C -0.078 174.516 174.600 -0.011 0.000 1.162 7 S CA -0.234 57.959 58.200 -0.011 0.000 1.185 7 S CB -0.709 62.483 63.200 -0.014 0.000 0.833 7 S HN -0.416 7.787 8.310 -0.013 0.099 0.472 8 K N 3.170 123.565 120.400 -0.009 0.000 2.686 8 K HA -0.100 4.216 4.320 -0.007 0.000 0.244 8 K C -0.432 176.166 176.600 -0.003 0.000 1.262 8 K CA 0.257 56.540 56.287 -0.006 0.000 1.199 8 K CB -1.363 31.134 32.500 -0.006 0.000 1.428 8 K HN -0.400 7.754 8.250 -0.008 0.092 0.247 9 T N 1.349 115.901 114.554 -0.004 0.000 2.902 9 T HA 0.157 4.508 4.350 0.002 0.000 0.283 9 T C -0.302 174.395 174.700 -0.005 0.000 1.009 9 T CA -0.753 61.346 62.100 -0.000 0.000 1.051 9 T CB 1.970 70.840 68.868 0.002 0.000 0.999 9 T HN 0.051 8.219 8.240 -0.007 0.067 0.474 10 c N 2.516 121.111 118.600 -0.010 0.000 2.641 10 c HA 0.010 4.564 4.570 -0.026 0.000 0.318 10 c C -0.168 173.899 174.090 -0.037 0.000 1.490 10 c CA -0.412 55.895 56.329 -0.037 0.000 2.260 10 c CB 0.238 42.703 42.510 -0.074 0.000 2.103 10 c HN 0.301 8.529 8.230 -0.003 0.000 0.641 11 c N -1.955 116.597 118.600 -0.079 0.000 3.235 11 c HA 0.163 4.734 4.570 0.002 0.000 0.351 11 c C -1.503 172.483 174.090 -0.173 0.000 1.520 11 c CA -0.443 55.862 56.329 -0.040 0.000 1.474 11 c CB 2.507 45.053 42.510 0.060 0.000 2.019 11 c HN 0.508 8.665 8.230 -0.122 0.000 0.446 12 F N -2.939 116.860 119.950 -0.251 0.000 1.731 12 F HA 0.168 4.697 4.527 -0.281 -0.171 0.250 12 F C -1.446 173.735 175.800 -1.032 0.000 1.219 12 F CA 0.459 58.200 58.000 -0.431 0.000 1.314 12 F CB 1.631 40.496 39.000 -0.225 0.000 1.890 12 F HN -0.029 8.186 8.300 -0.142 0.000 0.277 13 Q N -0.444 119.077 119.800 -0.465 0.000 2.340 13 Q HA 0.018 4.051 4.340 -0.512 0.000 0.249 13 Q C -1.333 174.235 176.000 -0.720 0.000 0.957 13 Q CA -0.120 55.358 55.803 -0.541 0.000 0.882 13 Q CB 0.807 29.421 28.738 -0.206 0.000 1.235 13 Q HN -0.304 7.863 8.270 -0.173 0.000 0.439 14 Y N 0.488 120.759 120.300 -0.048 0.000 2.326 14 Y HA 0.144 4.826 4.550 -0.057 -0.166 0.329 14 Y C -0.167 175.775 175.900 0.071 0.000 0.973 14 Y CA -1.516 56.551 58.100 -0.055 0.000 1.162 14 Y CB 1.378 39.687 38.460 -0.251 0.000 1.147 14 Y HN 0.043 8.182 8.280 -0.235 0.000 0.456 15 S N 3.045 118.899 115.700 0.256 0.000 2.565 15 S HA 0.042 4.597 4.470 0.141 0.000 0.276 15 S C -0.768 173.976 174.600 0.241 0.000 1.326 15 S CA 0.333 58.649 58.200 0.192 0.000 1.045 15 S CB 1.039 64.322 63.200 0.138 0.000 0.918 15 S HN 0.071 8.539 8.310 0.262 0.000 0.505 16 H N 4.564 123.636 119.070 0.004 0.000 2.410 16 H HA 0.172 4.710 4.556 -0.029 0.000 0.232 16 H C -1.621 173.449 175.328 -0.430 0.000 1.535 16 H CA -0.627 55.345 56.048 -0.127 0.000 1.310 16 H CB -0.557 29.194 29.762 -0.017 0.000 1.518 16 H HN 0.220 8.592 8.280 0.153 0.000 0.545 17 K N 1.929 121.808 120.400 -0.868 0.000 2.598 17 K HA 0.217 4.113 4.320 -0.707 0.000 0.271 17 K C -2.988 172.906 176.600 -1.177 0.000 0.947 17 K CA -2.130 53.674 56.287 -0.805 0.000 0.854 17 K CB 3.069 35.345 32.500 -0.373 0.000 1.401 17 K HN -0.297 7.317 8.250 -1.060 0.000 0.415 18 P HA 0.060 3.877 4.420 -1.006 0.000 0.274 18 P C -1.040 176.075 177.300 -0.309 0.000 1.291 18 P CA -0.151 62.599 63.100 -0.583 0.000 0.815 18 P CB -0.148 31.477 31.700 -0.125 0.000 0.897 19 L N 4.063 125.092 121.223 -0.323 0.000 2.461 19 L HA 0.161 4.420 4.340 -0.136 0.000 0.272 19 L C -1.009 175.770 176.870 -0.150 0.000 1.197 19 L CA -2.125 52.621 54.840 -0.157 0.000 0.836 19 L CB 0.917 42.914 42.059 -0.103 0.000 1.105 19 L HN -0.072 7.801 8.230 -0.595 0.000 0.477 20 P HA 0.089 4.499 4.420 -0.017 0.000 0.269 20 P C 0.278 177.569 177.300 -0.015 0.000 1.263 20 P CA -0.320 62.740 63.100 -0.068 0.000 0.813 20 P CB 0.049 31.654 31.700 -0.157 0.000 0.868 21 W N 4.897 126.218 121.300 0.034 0.000 2.321 21 W HA -0.481 4.204 4.660 0.041 0.000 0.285 21 W C 1.783 178.342 176.519 0.067 0.000 1.213 21 W CA 3.406 60.765 57.345 0.024 0.000 1.205 21 W CB -0.901 28.527 29.460 -0.054 0.000 1.134 21 W HN 0.542 8.804 8.180 0.136 0.000 0.549 22 T N -2.685 112.007 114.554 0.230 0.000 2.803 22 T HA -0.341 4.127 4.350 0.196 0.000 0.269 22 T C 0.132 175.057 174.700 0.376 0.000 1.052 22 T CA 2.970 65.183 62.100 0.187 0.000 1.136 22 T CB -1.022 67.841 68.868 -0.009 0.000 0.864 22 T HN -0.205 8.098 8.240 0.174 0.041 0.467 23 W N -2.081 119.261 121.300 0.069 0.000 3.132 23 W HA 0.351 5.043 4.660 0.053 0.000 0.364 23 W C -1.409 175.139 176.519 0.048 0.000 1.129 23 W CA -2.301 55.073 57.345 0.049 0.000 1.815 23 W CB 0.418 29.895 29.460 0.029 0.000 1.099 23 W HN 0.243 8.457 8.180 0.273 0.130 0.605 24 V N -0.158 119.911 119.914 0.257 0.000 2.644 24 V HA -0.083 4.125 4.120 0.146 0.000 0.295 24 V C -0.813 175.398 176.094 0.196 0.000 1.053 24 V CA -0.447 61.947 62.300 0.157 0.000 0.987 24 V CB 0.601 32.411 31.823 -0.021 0.000 1.006 24 V HN -0.555 7.577 8.190 0.268 0.218 0.472 25 R N 4.719 125.327 120.500 0.181 0.000 2.411 25 R HA 0.111 4.558 4.340 0.178 0.000 0.176 25 R C -0.627 175.802 176.300 0.215 0.000 1.072 25 R CA 0.425 56.632 56.100 0.179 0.000 1.132 25 R CB 3.376 33.755 30.300 0.132 0.000 1.203 25 R HN 1.083 9.354 8.270 0.175 0.104 0.537 26 S N -4.540 111.305 115.700 0.241 0.000 3.287 26 S HA 0.132 4.822 4.470 0.368 0.000 0.324 26 S C -2.504 172.378 174.600 0.470 0.000 1.205 26 S CA -1.068 57.329 58.200 0.330 0.000 1.020 26 S CB 1.756 65.091 63.200 0.226 0.000 1.398 26 S HN -0.458 7.984 8.310 0.220 0.000 0.679 27 Y N -2.815 117.609 120.300 0.206 0.000 2.905 27 Y HA 0.743 5.489 4.550 0.176 -0.091 0.322 27 Y C -2.528 173.407 175.900 0.058 0.000 1.455 27 Y CA -0.668 57.539 58.100 0.179 0.000 1.083 27 Y CB 2.787 41.449 38.460 0.337 0.000 1.473 27 Y HN -0.092 8.421 8.280 0.389 0.000 0.449 28 E N -4.296 115.570 120.200 -0.556 0.000 2.552 28 E HA 0.060 3.906 4.350 -0.840 0.000 0.297 28 E C -2.174 174.269 176.600 -0.262 0.000 1.038 28 E CA -0.941 55.132 56.400 -0.546 0.000 0.856 28 E CB 3.035 32.578 29.700 -0.262 0.000 1.222 28 E HN 0.276 8.432 8.360 -0.203 0.082 0.422 29 F N 3.726 123.539 119.950 -0.229 0.000 2.389 29 F HA 0.089 4.566 4.527 -0.084 0.000 0.337 29 F C 0.727 176.472 175.800 -0.093 0.000 1.112 29 F CA 0.267 58.206 58.000 -0.101 0.000 1.192 29 F CB 1.701 40.672 39.000 -0.049 0.000 1.185 29 F HN 0.363 8.651 8.300 -0.020 0.000 0.552 30 T N 2.044 116.755 114.554 0.262 0.000 2.667 30 T HA -0.091 4.292 4.350 0.054 0.000 0.305 30 T C -0.112 174.673 174.700 0.141 0.000 1.022 30 T CA -0.246 61.937 62.100 0.139 0.000 0.995 30 T CB 0.876 69.805 68.868 0.102 0.000 1.026 30 T HN -0.099 8.271 8.240 0.217 0.000 0.527 31 S N -1.354 114.382 115.700 0.060 0.000 2.655 31 S HA 0.022 4.502 4.470 0.017 0.000 0.265 31 S C 0.502 175.111 174.600 0.014 0.000 1.240 31 S CA -1.105 57.109 58.200 0.024 0.000 0.986 31 S CB 0.861 64.065 63.200 0.006 0.000 0.985 31 S HN 0.225 8.558 8.310 0.039 0.000 0.562 32 N N -0.189 118.504 118.700 -0.012 0.000 2.395 32 N HA -0.020 4.705 4.740 -0.025 0.000 0.175 32 N C 1.395 176.896 175.510 -0.015 0.000 1.029 32 N CA 1.549 54.586 53.050 -0.023 0.000 0.897 32 N CB -0.022 38.442 38.487 -0.039 0.000 0.991 32 N HN 0.404 8.774 8.380 -0.017 0.000 0.441 33 S N 0.481 116.174 115.700 -0.012 0.000 2.453 33 S HA -0.050 4.414 4.470 -0.011 0.000 0.231 33 S C 0.157 174.749 174.600 -0.012 0.000 1.005 33 S CA 0.835 59.029 58.200 -0.010 0.000 0.949 33 S CB 0.505 63.700 63.200 -0.008 0.000 0.774 33 S HN -0.261 8.042 8.310 -0.011 0.000 0.510 34 c N -0.617 117.975 118.600 -0.015 0.000 2.665 34 c HA -0.047 4.499 4.570 -0.040 0.000 0.416 34 c C 1.106 175.173 174.090 -0.038 0.000 1.305 34 c CA 0.243 56.552 56.329 -0.034 0.000 1.903 34 c CB 0.246 42.737 42.510 -0.032 0.000 2.704 34 c HN -0.498 7.697 8.230 -0.008 0.030 0.629 35 S N 0.888 116.549 115.700 -0.064 0.000 2.562 35 S HA -0.110 4.348 4.470 -0.021 0.000 0.221 35 S C -0.329 174.239 174.600 -0.055 0.000 0.975 35 S CA 1.792 59.964 58.200 -0.047 0.000 0.918 35 S CB 0.405 63.582 63.200 -0.039 0.000 0.772 35 S HN 0.374 8.630 8.310 -0.090 0.000 0.531 36 Q N 0.127 119.872 119.800 -0.091 0.000 2.695 36 Q HA 0.075 4.425 4.340 0.017 0.000 0.246 36 Q C -1.707 174.309 176.000 0.026 0.000 0.961 36 Q CA -0.821 54.962 55.803 -0.033 0.000 0.708 36 Q CB 1.107 29.765 28.738 -0.134 0.000 1.282 36 Q HN -0.366 7.774 8.270 -0.122 0.056 0.482 37 R N 3.784 124.323 120.500 0.066 0.000 2.502 37 R HA -0.200 4.230 4.340 0.150 0.000 0.292 37 R C -0.640 175.739 176.300 0.132 0.000 0.998 37 R CA 0.871 57.057 56.100 0.145 0.000 1.056 37 R CB -0.074 30.328 30.300 0.170 0.000 0.939 37 R HN 0.215 8.516 8.270 0.052 0.000 0.411 38 A N 2.846 125.705 122.820 0.064 0.000 2.574 38 A HA 0.309 4.504 4.320 -0.208 0.000 0.297 38 A C -2.721 174.563 177.584 -0.499 0.000 1.062 38 A CA -0.826 51.105 52.037 -0.177 0.000 0.686 38 A CB 3.456 22.447 19.000 -0.015 0.000 1.285 38 A HN 0.950 9.169 8.150 0.116 0.000 0.403 39 V N 0.613 120.074 119.914 -0.756 0.000 3.036 39 V HA 0.041 3.473 4.120 -1.147 0.000 0.308 39 V C -1.067 174.642 176.094 -0.642 0.000 1.070 39 V CA -0.088 61.652 62.300 -0.933 0.000 1.056 39 V CB 1.736 32.971 31.823 -0.981 0.000 1.084 39 V HN -0.166 7.644 8.190 -0.634 0.000 0.471 40 I N -0.523 119.693 120.570 -0.590 0.000 2.619 40 I HA 0.526 4.647 4.170 -0.364 -0.169 0.292 40 I C -1.457 174.430 176.117 -0.383 0.000 1.100 40 I CA -1.131 59.925 61.300 -0.407 0.000 1.043 40 I CB 3.922 41.809 38.000 -0.188 0.000 1.239 40 I HN -0.071 7.829 8.210 -0.518 0.000 0.420 41 F N 6.129 126.122 119.950 0.072 0.000 2.444 41 F HA 0.555 5.322 4.527 0.198 -0.121 0.342 41 F C -0.289 175.568 175.800 0.096 0.000 1.121 41 F CA -3.002 55.071 58.000 0.120 0.000 0.997 41 F CB 2.224 41.283 39.000 0.097 0.000 1.130 41 F HN 1.241 9.418 8.300 -0.020 0.111 0.454 42 T N 6.098 120.833 114.554 0.303 0.000 2.875 42 T HA 0.357 4.790 4.350 0.139 0.000 0.284 42 T C 0.537 175.335 174.700 0.164 0.000 0.995 42 T CA -1.287 60.919 62.100 0.176 0.000 1.060 42 T CB 0.711 69.655 68.868 0.128 0.000 0.967 42 T HN 1.058 9.373 8.240 0.362 0.142 0.476 43 T N 2.192 116.815 114.554 0.114 0.000 2.893 43 T HA 0.535 5.097 4.350 0.140 -0.128 0.279 43 T C 1.462 176.194 174.700 0.054 0.000 0.991 43 T CA -2.463 59.698 62.100 0.102 0.000 0.950 43 T CB 1.475 70.390 68.868 0.079 0.000 1.223 43 T HN -0.093 8.200 8.240 0.088 0.000 0.585 44 K N -0.179 120.237 120.400 0.027 0.000 2.366 44 K HA -0.142 4.194 4.320 0.026 0.000 0.198 44 K C 1.364 177.900 176.600 -0.106 0.000 1.044 44 K CA 2.198 58.476 56.287 -0.016 0.000 0.973 44 K CB -0.124 32.382 32.500 0.010 0.000 0.767 44 K HN 0.700 8.869 8.250 0.059 0.116 0.475 45 R N -1.741 118.649 120.500 -0.183 0.000 2.276 45 R HA -0.057 4.153 4.340 -0.216 0.000 0.203 45 R C 0.492 176.729 176.300 -0.105 0.000 1.017 45 R CA 0.446 56.423 56.100 -0.204 0.000 1.010 45 R CB 0.351 30.470 30.300 -0.301 0.000 0.900 45 R HN -0.056 8.060 8.270 -0.186 0.042 0.469 46 G N -1.997 106.768 108.800 -0.059 0.000 2.144 46 G HA2 -0.403 3.551 3.960 -0.009 0.000 0.218 46 G HA3 -0.403 3.537 3.960 -0.033 0.000 0.218 46 G C -1.129 173.760 174.900 -0.018 0.000 0.988 46 G CA -0.400 44.684 45.100 -0.027 0.000 0.659 46 G HN -0.529 7.681 8.290 -0.049 0.051 0.522 47 K N 1.539 121.927 120.400 -0.019 0.000 2.281 47 K HA 0.172 4.489 4.320 -0.005 0.000 0.272 47 K C -0.661 175.957 176.600 0.029 0.000 1.048 47 K CA -1.404 54.881 56.287 -0.002 0.000 0.898 47 K CB 0.679 33.170 32.500 -0.016 0.000 1.128 47 K HN -0.658 7.531 8.250 -0.033 0.041 0.460 48 K N 6.891 127.309 120.400 0.030 0.000 2.297 48 K HA -0.082 4.392 4.320 0.074 -0.110 0.286 48 K C -0.804 175.827 176.600 0.052 0.000 1.053 48 K CA -0.105 56.211 56.287 0.047 0.000 0.940 48 K CB 0.326 32.840 32.500 0.022 0.000 1.019 48 K HN 0.290 8.550 8.250 0.017 0.000 0.475 49 V N 5.017 124.983 119.914 0.088 0.000 2.483 49 V HA 0.161 4.319 4.120 0.065 0.000 0.295 49 V C -0.914 175.213 176.094 0.056 0.000 1.035 49 V CA -1.908 60.446 62.300 0.091 0.000 0.896 49 V CB 2.221 34.136 31.823 0.154 0.000 0.986 49 V HN 0.929 9.078 8.190 0.128 0.118 0.447 50 c N 6.169 124.796 118.600 0.044 0.000 2.443 50 c HA 0.587 5.235 4.570 -0.061 -0.115 0.369 50 c C -0.429 173.733 174.090 0.119 0.000 1.241 50 c CA -0.487 55.862 56.329 0.034 0.000 2.413 50 c CB 1.333 43.882 42.510 0.065 0.000 2.451 50 c HN 0.956 9.214 8.230 0.047 0.000 0.595 51 T N -1.828 112.745 114.554 0.031 0.000 2.739 51 T HA 0.365 4.871 4.350 0.260 0.000 0.303 51 T C -2.210 172.269 174.700 -0.370 0.000 1.389 51 T CA -1.356 60.745 62.100 0.002 0.000 1.001 51 T CB 2.316 71.119 68.868 -0.107 0.000 1.436 51 T HN 0.829 8.925 8.240 -0.103 0.083 0.500 52 H N 0.638 119.466 119.070 -0.405 0.000 2.473 52 H HA 0.329 4.431 4.556 -0.757 0.000 0.327 52 H C -1.327 173.769 175.328 -0.387 0.000 1.105 52 H CA -3.002 52.719 56.048 -0.545 0.000 1.280 52 H CB 2.173 31.694 29.762 -0.401 0.000 1.450 52 H HN 0.337 8.590 8.280 -0.045 0.000 0.492 53 P HA -0.048 4.219 4.420 -0.255 0.000 0.225 53 P C -0.025 177.208 177.300 -0.112 0.000 1.156 53 P CA 1.022 64.012 63.100 -0.183 0.000 0.787 53 P CB 0.374 32.043 31.700 -0.051 0.000 0.802 54 R N -0.773 119.651 120.500 -0.127 0.000 2.070 54 R HA -0.215 4.087 4.340 -0.063 0.000 0.233 54 R C -0.456 175.819 176.300 -0.041 0.000 1.137 54 R CA 1.689 57.734 56.100 -0.092 0.000 0.945 54 R CB -0.111 30.089 30.300 -0.166 0.000 0.845 54 R HN 0.045 8.170 8.270 -0.185 0.034 0.430 55 K N -1.344 119.049 120.400 -0.013 0.000 2.466 55 K HA -0.127 4.283 4.320 0.152 0.000 0.278 55 K C 0.723 177.300 176.600 -0.038 0.000 1.048 55 K CA 0.879 57.205 56.287 0.065 0.000 1.088 55 K CB -0.006 32.585 32.500 0.153 0.000 0.884 55 K HN -0.158 8.084 8.250 -0.013 0.000 0.478 56 K N 5.601 126.034 120.400 0.055 0.000 2.063 56 K HA -0.323 4.002 4.320 0.010 0.000 0.208 56 K C 1.512 178.141 176.600 0.047 0.000 1.048 56 K CA 4.038 60.352 56.287 0.045 0.000 0.928 56 K CB -0.130 32.426 32.500 0.094 0.000 0.713 56 K HN 0.582 8.899 8.250 0.110 0.000 0.442 57 W N -2.398 118.914 121.300 0.019 0.000 2.325 57 W HA -0.279 4.433 4.660 0.088 0.000 0.299 57 W C 0.997 177.555 176.519 0.065 0.000 1.215 57 W CA 2.331 59.689 57.345 0.022 0.000 1.244 57 W CB -0.787 28.605 29.460 -0.112 0.000 1.140 57 W HN 0.091 8.451 8.180 0.312 0.006 0.523 58 V N 1.341 120.456 119.914 -1.331 0.000 2.358 58 V HA -0.623 2.468 4.120 -1.716 0.000 0.246 58 V C 2.217 178.140 176.094 -0.284 0.000 1.047 58 V CA 4.005 65.614 62.300 -1.150 0.000 1.035 58 V CB -0.506 30.781 31.823 -0.894 0.000 0.658 58 V HN -0.836 6.528 8.190 -1.198 0.107 0.452 59 Q N -1.295 118.391 119.800 -0.190 0.000 2.226 59 Q HA -0.371 3.939 4.340 -0.050 0.000 0.204 59 Q C 2.543 178.543 176.000 0.000 0.000 0.975 59 Q CA 3.646 59.415 55.803 -0.056 0.000 0.866 59 Q CB -0.544 28.176 28.738 -0.031 0.000 0.915 59 Q HN -0.518 7.528 8.270 -0.233 0.084 0.440 60 K N -0.779 119.651 120.400 0.051 0.000 2.167 60 K HA -0.208 4.153 4.320 0.070 0.000 0.203 60 K C 2.580 179.274 176.600 0.157 0.000 1.052 60 K CA 3.155 59.517 56.287 0.124 0.000 0.956 60 K CB 0.008 32.644 32.500 0.227 0.000 0.735 60 K HN -0.289 7.847 8.250 0.026 0.130 0.451 61 Y N -0.289 119.948 120.300 -0.104 0.000 2.286 61 Y HA -0.261 4.405 4.550 0.194 0.000 0.293 61 Y C 2.069 177.884 175.900 -0.142 0.000 1.124 61 Y CA 3.462 61.430 58.100 -0.220 0.000 1.178 61 Y CB 0.011 37.793 38.460 -1.129 0.000 1.010 61 Y HN -0.906 7.356 8.280 0.184 0.128 0.536 62 I N -0.042 120.555 120.570 0.045 0.000 2.142 62 I HA -0.655 3.125 4.170 -0.650 0.000 0.240 62 I C 1.939 177.863 176.117 -0.321 0.000 1.078 62 I CA 5.010 66.091 61.300 -0.365 0.000 1.343 62 I CB -0.347 37.428 38.000 -0.375 0.000 1.046 62 I HN 0.419 8.694 8.210 0.108 0.000 0.405 63 S N -2.101 113.521 115.700 -0.131 0.000 2.399 63 S HA -0.297 4.136 4.470 -0.062 0.000 0.231 63 S C 0.774 175.346 174.600 -0.047 0.000 1.022 63 S CA 3.553 61.713 58.200 -0.067 0.000 0.983 63 S CB 0.123 63.305 63.200 -0.030 0.000 0.803 63 S HN -0.638 7.624 8.310 -0.081 0.000 0.480 64 L N -0.523 120.683 121.223 -0.029 0.000 2.049 64 L HA -0.337 3.924 4.340 -0.131 0.000 0.203 64 L C 1.799 178.684 176.870 0.025 0.000 1.074 64 L CA 2.102 56.900 54.840 -0.071 0.000 0.749 64 L CB 0.250 42.235 42.059 -0.123 0.000 0.907 64 L HN -0.780 7.351 8.230 -0.003 0.097 0.439 65 L N -3.610 117.723 121.223 0.183 0.000 2.043 65 L HA -0.295 4.260 4.340 0.359 0.000 0.212 65 L C 0.632 177.621 176.870 0.197 0.000 1.075 65 L CA 2.564 57.565 54.840 0.267 0.000 0.752 65 L CB 0.642 42.876 42.059 0.290 0.000 0.891 65 L HN 0.073 8.300 8.230 0.191 0.118 0.432 66 K N -5.384 115.097 120.400 0.135 0.000 2.610 66 K HA 0.096 4.497 4.320 0.136 0.000 0.267 66 K C -2.051 174.636 176.600 0.146 0.000 0.943 66 K CA -0.381 56.019 56.287 0.188 0.000 0.862 66 K CB 2.764 35.482 32.500 0.362 0.000 1.376 66 K HN -0.384 7.869 8.250 0.016 0.007 0.412 67 T N 5.458 120.085 114.554 0.120 0.000 2.882 67 T HA 0.281 4.673 4.350 0.071 0.000 0.287 67 T C -1.498 173.291 174.700 0.148 0.000 0.992 67 T CA -2.622 59.538 62.100 0.099 0.000 1.076 67 T CB 0.870 69.772 68.868 0.056 0.000 0.961 67 T HN 0.122 8.426 8.240 0.106 0.000 0.490 68 P HA 0.163 4.693 4.420 0.183 0.000 0.256 68 P C -1.162 176.191 177.300 0.089 0.000 1.688 68 P CA -0.186 63.007 63.100 0.155 0.000 1.162 68 P CB -1.240 30.559 31.700 0.164 0.000 1.870 69 K N 2.928 123.374 120.400 0.077 0.000 3.174 69 K HA 0.118 4.463 4.320 0.042 0.000 0.207 69 K C -0.945 175.679 176.600 0.040 0.000 1.190 69 K CA -0.399 55.918 56.287 0.049 0.000 1.054 69 K CB 0.254 32.781 32.500 0.044 0.000 1.154 69 K HN -0.124 8.156 8.250 0.091 0.024 0.495 70 Q N 1.974 121.796 119.800 0.037 0.000 2.325 70 Q HA 0.287 4.641 4.340 0.023 0.000 0.270 70 Q C -1.177 174.832 176.000 0.015 0.000 1.020 70 Q CA -0.530 55.288 55.803 0.025 0.000 0.785 70 Q CB 1.300 30.054 28.738 0.026 0.000 1.259 70 Q HN -0.042 8.199 8.270 0.043 0.054 0.452 71 L N 0.000 121.229 121.223 0.010 0.000 0.000 71 L HA 0.000 4.342 4.340 0.003 0.000 0.000 71 L CA 0.000 54.843 54.840 0.005 0.000 0.000 71 L CB 0.000 42.062 42.059 0.005 0.000 0.000 71 L HN 0.000 8.237 8.230 0.012 0.000 0.000