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 2hwt_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARQVICWCFT LNNPLSPLSL HDSMKYLVYQ TEQGEAGNIH FQGYIEMKKR DATA SEQUENCE TSLAGMKKLI PGAHFEKRRG TQGEARAYSM KEDTRLEGPW EYGE 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 2 A HA 0.000 4.329 4.320 0.015 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 R N 2.241 122.754 120.500 0.020 0.000 2.562 3 R HA 0.302 4.654 4.340 0.020 0.000 0.298 3 R C -0.736 175.582 176.300 0.031 0.000 0.961 3 R CA -0.267 55.848 56.100 0.024 0.000 0.881 3 R CB 1.274 31.590 30.300 0.027 0.000 1.159 3 R HN 0.152 8.435 8.270 0.022 0.000 0.450 4 Q N 1.761 121.579 119.800 0.031 0.000 2.226 4 Q HA 0.142 4.508 4.340 0.043 0.000 0.256 4 Q C -0.142 175.889 176.000 0.052 0.000 0.962 4 Q CA -0.449 55.377 55.803 0.038 0.000 0.887 4 Q CB 1.589 30.344 28.738 0.027 0.000 1.282 4 Q HN 0.060 8.345 8.270 0.025 0.000 0.449 5 V N -3.315 116.643 119.914 0.074 0.000 2.919 5 V HA 0.301 4.469 4.120 0.080 0.000 0.316 5 V C -0.826 175.326 176.094 0.096 0.000 1.077 5 V CA -1.162 61.197 62.300 0.099 0.000 0.977 5 V CB 1.899 33.814 31.823 0.153 0.000 1.039 5 V HN -0.065 8.171 8.190 0.077 0.000 0.441 6 I N 0.284 120.900 120.570 0.075 0.000 2.612 6 I HA 0.152 4.341 4.170 0.032 0.000 0.295 6 I C 0.307 176.483 176.117 0.098 0.000 1.011 6 I CA -0.630 60.688 61.300 0.031 0.000 1.326 6 I CB 0.799 38.760 38.000 -0.066 0.000 1.427 6 I HN -0.123 8.129 8.210 0.070 0.000 0.537 7 C N 2.845 122.211 119.300 0.111 0.000 2.595 7 C HA -0.049 4.665 4.460 0.424 0.000 0.384 7 C C -0.644 174.484 174.990 0.230 0.000 1.289 7 C CA -0.448 58.732 59.018 0.269 0.000 2.372 7 C CB 1.528 29.408 27.740 0.232 0.000 2.593 7 C HN -0.022 8.240 8.230 0.054 0.000 0.639 8 W N 1.582 123.032 121.300 0.251 0.000 2.329 8 W HA 0.296 5.105 4.660 0.248 0.000 0.312 8 W C -0.178 176.507 176.519 0.276 0.000 1.054 8 W CA -1.306 56.210 57.345 0.285 0.000 1.245 8 W CB 0.664 30.349 29.460 0.374 0.000 1.255 8 W HN 0.236 8.737 8.180 0.734 0.120 0.436 9 C N 3.659 123.155 119.300 0.327 0.000 2.265 9 C HA 0.877 5.667 4.460 0.243 -0.184 0.332 9 C C -1.089 173.956 174.990 0.092 0.000 1.248 9 C CA -2.154 56.982 59.018 0.198 0.000 1.727 9 C CB 0.919 28.718 27.740 0.097 0.000 2.348 9 C HN 0.167 8.534 8.230 0.228 0.000 0.519 10 F N 4.034 123.787 119.950 -0.328 0.000 2.629 10 F HA 1.018 5.444 4.527 -0.394 -0.136 0.316 10 F C -2.518 173.100 175.800 -0.303 0.000 1.081 10 F CA -2.652 54.995 58.000 -0.589 0.000 0.954 10 F CB 3.538 41.411 39.000 -1.879 0.000 1.337 10 F HN -0.217 8.132 8.300 0.081 0.000 0.474 11 T N 2.089 116.348 114.554 -0.493 0.000 2.881 11 T HA 0.442 4.523 4.350 -0.714 -0.159 0.291 11 T C -1.900 172.679 174.700 -0.202 0.000 0.990 11 T CA -0.390 61.425 62.100 -0.475 0.000 0.976 11 T CB 2.172 70.872 68.868 -0.281 0.000 0.970 11 T HN 0.508 8.678 8.240 -0.116 0.000 0.438 12 L N 6.885 127.980 121.223 -0.213 0.000 2.287 12 L HA 0.485 4.914 4.340 0.148 0.000 0.287 12 L C -2.517 174.355 176.870 0.003 0.000 1.022 12 L CA -1.830 53.044 54.840 0.056 0.000 0.814 12 L CB 3.140 45.352 42.059 0.254 0.000 1.217 12 L HN 0.609 8.608 8.230 -0.385 0.000 0.420 13 N N 5.826 124.546 118.700 0.034 0.000 2.430 13 N HA 0.036 4.806 4.740 0.051 0.000 0.292 13 N C -0.590 174.898 175.510 -0.037 0.000 1.051 13 N CA -1.207 51.857 53.050 0.023 0.000 0.917 13 N CB 0.901 39.424 38.487 0.059 0.000 1.164 13 N HN 0.323 8.745 8.380 0.069 0.000 0.484 14 N N -0.170 118.469 118.700 -0.102 0.000 2.667 14 N HA -0.289 4.433 4.740 -0.149 -0.071 0.263 14 N C -2.070 173.376 175.510 -0.107 0.000 1.038 14 N CA 0.230 53.213 53.050 -0.112 0.000 0.749 14 N CB -0.508 37.945 38.487 -0.056 0.000 0.892 14 N HN -0.195 8.112 8.380 -0.122 0.000 0.546 15 P HA 0.006 4.414 4.420 -0.020 0.000 0.271 15 P C -0.925 176.358 177.300 -0.029 0.000 1.216 15 P CA -0.174 62.855 63.100 -0.117 0.000 0.776 15 P CB 0.799 32.300 31.700 -0.331 0.000 0.881 16 L N -0.101 121.140 121.223 0.031 0.000 2.558 16 L HA 0.080 4.429 4.340 0.016 0.000 0.225 16 L C 0.209 177.113 176.870 0.058 0.000 1.128 16 L CA 0.943 55.802 54.840 0.032 0.000 0.868 16 L CB 0.141 42.215 42.059 0.024 0.000 1.006 16 L HN 0.011 8.271 8.230 0.049 0.000 0.454 17 S N -3.200 112.568 115.700 0.114 0.000 2.633 17 S HA 0.176 4.717 4.470 0.119 0.000 0.271 17 S C -2.680 172.043 174.600 0.205 0.000 1.112 17 S CA -1.584 56.689 58.200 0.121 0.000 0.828 17 S CB 0.730 63.955 63.200 0.042 0.000 1.086 17 S HN -0.681 7.655 8.310 0.150 0.064 0.461 18 P HA 0.159 4.447 4.420 -0.221 0.000 0.272 18 P C -1.379 175.744 177.300 -0.295 0.000 1.223 18 P CA -0.108 62.910 63.100 -0.135 0.000 0.784 18 P CB 0.422 32.024 31.700 -0.164 0.000 0.923 19 L N -0.698 120.144 121.223 -0.635 0.000 2.479 19 L HA 0.073 4.228 4.340 -0.309 0.000 0.249 19 L C 0.217 176.796 176.870 -0.484 0.000 1.178 19 L CA 0.034 54.559 54.840 -0.526 0.000 0.811 19 L CB 0.655 42.323 42.059 -0.652 0.000 1.187 19 L HN -0.110 7.456 8.230 -1.107 0.000 0.480 20 S N -2.135 113.361 115.700 -0.340 0.000 2.638 20 S HA 0.092 4.300 4.470 -0.437 0.000 0.274 20 S C -1.663 172.834 174.600 -0.171 0.000 1.157 20 S CA -0.946 57.074 58.200 -0.299 0.000 0.826 20 S CB 1.906 64.972 63.200 -0.223 0.000 1.139 20 S HN -0.243 7.900 8.310 -0.278 0.000 0.474 21 L N 1.250 122.404 121.223 -0.116 0.000 2.483 21 L HA 0.036 4.381 4.340 0.009 0.000 0.275 21 L C -1.246 175.656 176.870 0.054 0.000 1.220 21 L CA 0.324 55.160 54.840 -0.008 0.000 0.833 21 L CB 1.150 43.222 42.059 0.023 0.000 1.102 21 L HN -0.090 8.042 8.230 -0.162 0.000 0.490 22 H N 3.413 122.450 119.070 -0.054 0.000 2.495 22 H HA 0.158 4.670 4.556 -0.074 0.000 0.348 22 H C -1.364 173.941 175.328 -0.039 0.000 1.113 22 H CA -0.648 55.361 56.048 -0.064 0.000 1.195 22 H CB 2.856 32.563 29.762 -0.091 0.000 1.521 22 H HN 0.011 8.367 8.280 0.127 0.000 0.509 23 D N 4.470 124.653 120.400 -0.361 0.000 2.263 23 D HA -0.090 4.464 4.640 -0.143 0.000 0.208 23 D C 0.802 176.920 176.300 -0.304 0.000 0.971 23 D CA 2.283 56.114 54.000 -0.282 0.000 0.867 23 D CB 0.225 40.871 40.800 -0.256 0.000 0.929 23 D HN 0.407 8.526 8.370 -0.418 0.000 0.492 24 S N -2.357 113.022 115.700 -0.536 0.000 2.388 24 S HA -0.068 4.289 4.470 -0.188 0.000 0.223 24 S C -0.387 174.176 174.600 -0.062 0.000 1.034 24 S CA 1.343 59.389 58.200 -0.257 0.000 0.963 24 S CB 1.003 64.070 63.200 -0.223 0.000 0.827 24 S HN -0.467 7.114 8.310 -1.146 0.041 0.481 25 M N -2.219 117.392 119.600 0.019 0.000 1.878 25 M HA -0.156 4.340 4.480 0.066 0.023 0.236 25 M C -0.985 175.364 176.300 0.082 0.000 1.315 25 M CA 1.380 56.726 55.300 0.076 0.000 0.986 25 M CB 1.352 34.019 32.600 0.112 0.000 1.324 25 M HN -0.939 7.293 8.290 0.032 0.077 0.474 26 K N -3.027 117.456 120.400 0.139 0.000 2.493 26 K HA 0.224 4.619 4.320 0.124 0.000 0.201 26 K C -0.812 175.959 176.600 0.285 0.000 1.355 26 K CA -0.136 56.251 56.287 0.166 0.000 0.953 26 K CB 4.389 36.977 32.500 0.146 0.000 1.316 26 K HN -0.190 8.159 8.250 0.164 0.000 0.522 27 Y N -2.036 118.335 120.300 0.119 0.000 2.553 27 Y HA 0.378 5.005 4.550 0.129 0.000 0.347 27 Y C -2.459 173.537 175.900 0.161 0.000 1.019 27 Y CA -1.034 57.151 58.100 0.141 0.000 1.032 27 Y CB 4.350 42.904 38.460 0.157 0.000 1.284 27 Y HN -0.857 7.611 8.280 0.312 0.000 0.466 28 L N 4.275 125.329 121.223 -0.282 0.000 2.381 28 L HA 0.420 4.768 4.340 0.014 0.000 0.274 28 L C -2.917 173.820 176.870 -0.222 0.000 0.988 28 L CA -0.681 54.092 54.840 -0.111 0.000 0.824 28 L CB 3.692 45.768 42.059 0.028 0.000 1.263 28 L HN 0.824 8.605 8.230 -0.748 0.000 0.410 29 V N 8.035 127.874 119.914 -0.125 0.000 2.569 29 V HA 0.898 5.152 4.120 -0.169 -0.236 0.301 29 V C -1.749 174.282 176.094 -0.105 0.000 1.044 29 V CA -1.657 60.481 62.300 -0.271 0.000 0.874 29 V CB 2.532 33.868 31.823 -0.812 0.000 1.002 29 V HN -0.117 8.052 8.190 -0.035 0.000 0.424 30 Y N 3.084 123.318 120.300 -0.111 0.000 2.609 30 Y HA 0.447 5.026 4.550 -0.133 -0.108 0.336 30 Y C -3.313 172.582 175.900 -0.008 0.000 1.129 30 Y CA -1.834 56.234 58.100 -0.054 0.000 1.040 30 Y CB 3.171 41.642 38.460 0.017 0.000 1.310 30 Y HN 0.125 8.391 8.280 -0.023 0.000 0.460 31 Q N -2.031 117.687 119.800 -0.137 0.000 2.462 31 Q HA 0.426 4.323 4.340 -0.738 0.000 0.285 31 Q C -1.950 174.068 176.000 0.030 0.000 1.035 31 Q CA -1.648 53.945 55.803 -0.350 0.000 0.799 31 Q CB 4.090 32.588 28.738 -0.399 0.000 1.452 31 Q HN 0.228 8.549 8.270 0.085 0.000 0.404 32 T N 3.494 118.030 114.554 -0.031 0.000 2.882 32 T HA 0.518 5.380 4.350 0.583 -0.162 0.287 32 T C -0.408 174.367 174.700 0.125 0.000 0.992 32 T CA 0.301 62.573 62.100 0.287 0.000 1.076 32 T CB 1.082 70.180 68.868 0.385 0.000 0.961 32 T HN 0.360 8.327 8.240 -0.456 0.000 0.490 33 E N 4.444 124.791 120.200 0.246 0.000 2.369 33 E HA 0.461 5.034 4.350 0.101 -0.162 0.270 33 E C -2.229 174.453 176.600 0.136 0.000 0.909 33 E CA -1.167 55.370 56.400 0.228 0.000 0.775 33 E CB 4.827 34.679 29.700 0.253 0.000 1.270 33 E HN 0.530 9.111 8.360 0.368 0.000 0.445 34 Q N 1.339 121.190 119.800 0.084 0.000 2.257 34 Q HA -0.027 4.189 4.340 -0.206 0.000 0.255 34 Q C -0.546 175.414 176.000 -0.066 0.000 0.920 34 Q CA -0.218 55.539 55.803 -0.075 0.000 0.927 34 Q CB 1.967 30.688 28.738 -0.027 0.000 1.229 34 Q HN -0.090 8.248 8.270 0.115 0.000 0.433 35 G N 3.866 112.496 108.800 -0.282 0.000 2.322 35 G HA2 -0.081 3.869 3.960 -0.016 0.000 0.295 35 G HA3 -0.081 3.975 3.960 0.160 0.000 0.295 35 G C -2.598 172.207 174.900 -0.159 0.000 1.369 35 G CA 0.481 45.524 45.100 -0.096 0.000 0.821 35 G HN -0.319 7.736 8.290 -0.393 0.000 0.536 36 E N -2.782 117.404 120.200 -0.024 0.000 2.446 36 E HA -0.492 3.857 4.350 -0.002 0.000 0.162 36 E C -1.148 175.412 176.600 -0.066 0.000 1.797 36 E CA 0.359 56.744 56.400 -0.024 0.000 0.619 36 E CB -1.933 27.774 29.700 0.011 0.000 1.050 36 E HN 0.038 8.417 8.360 0.032 0.000 0.321 37 A N 2.653 125.445 122.820 -0.048 0.000 6.560 37 A HA -0.202 4.097 4.320 -0.035 0.000 0.337 37 A C 0.882 178.423 177.584 -0.072 0.000 1.915 37 A CA -0.067 51.940 52.037 -0.049 0.000 0.634 37 A CB -0.365 18.610 19.000 -0.042 0.000 1.742 37 A HN -0.181 7.950 8.150 -0.031 0.000 0.412 38 G N -4.054 104.712 108.800 -0.056 0.000 2.485 38 G HA2 -0.319 3.608 3.960 -0.056 0.000 0.221 38 G HA3 -0.319 3.615 3.960 -0.043 0.000 0.221 38 G C -0.043 174.806 174.900 -0.084 0.000 1.115 38 G CA 0.703 45.768 45.100 -0.058 0.000 0.751 38 G HN 0.493 8.757 8.290 -0.042 0.000 0.567 39 N N -1.043 117.600 118.700 -0.096 0.000 2.202 39 N HA -0.161 4.521 4.740 -0.097 0.000 0.218 39 N C -1.025 174.359 175.510 -0.209 0.000 1.328 39 N CA 1.149 54.124 53.050 -0.125 0.000 0.884 39 N CB 0.446 38.864 38.487 -0.115 0.000 1.106 39 N HN -0.284 8.011 8.380 -0.081 0.036 0.439 40 I N -7.505 112.922 120.570 -0.239 0.000 3.108 40 I HA 0.682 4.641 4.170 -0.490 -0.083 0.312 40 I C -1.453 174.433 176.117 -0.384 0.000 1.095 40 I CA -2.140 58.956 61.300 -0.340 0.000 1.000 40 I CB 4.016 41.920 38.000 -0.160 0.000 1.229 40 I HN 0.175 8.267 8.210 -0.196 0.000 0.454 41 H N -4.960 113.982 119.070 -0.213 0.000 2.895 41 H HA 0.639 4.993 4.556 -0.441 -0.063 0.373 41 H C -1.633 173.597 175.328 -0.163 0.000 1.174 41 H CA -3.029 52.852 56.048 -0.279 0.000 1.144 41 H CB 3.346 33.019 29.762 -0.148 0.000 1.793 41 H HN -0.055 8.059 8.280 -0.276 0.000 0.551 42 F N -1.157 118.866 119.950 0.121 0.000 2.421 42 F HA 0.757 5.564 4.527 0.154 -0.188 0.337 42 F C -0.927 174.731 175.800 -0.237 0.000 1.105 42 F CA -2.913 55.116 58.000 0.049 0.000 1.049 42 F CB 1.772 40.837 39.000 0.108 0.000 1.139 42 F HN 0.700 8.839 8.300 -0.098 0.102 0.479 43 Q N 0.915 120.715 119.800 -0.001 0.000 2.289 43 Q HA 0.671 4.864 4.340 -0.506 -0.157 0.270 43 Q C -0.866 175.041 176.000 -0.154 0.000 1.038 43 Q CA -0.744 54.909 55.803 -0.251 0.000 0.812 43 Q CB 4.991 33.578 28.738 -0.252 0.000 1.300 43 Q HN 0.548 8.922 8.270 0.174 0.000 0.427 44 G N 2.057 110.752 108.800 -0.174 0.000 2.341 44 G HA2 0.399 4.319 3.960 -0.067 0.000 0.299 44 G HA3 0.399 4.466 3.960 -0.085 -0.158 0.299 44 G C -3.264 171.695 174.900 0.098 0.000 1.274 44 G CA 0.868 45.927 45.100 -0.068 0.000 0.853 44 G HN -0.406 7.693 8.290 -0.318 0.000 0.493 45 Y N -3.886 116.517 120.300 0.170 0.000 2.429 45 Y HA 0.884 5.805 4.550 0.266 -0.211 0.342 45 Y C -1.919 174.156 175.900 0.292 0.000 1.004 45 Y CA -3.284 54.955 58.100 0.232 0.000 1.075 45 Y CB 2.426 40.988 38.460 0.170 0.000 1.214 45 Y HN -0.578 7.275 8.280 -0.712 0.000 0.455 46 I N 0.560 121.420 120.570 0.484 0.000 2.499 46 I HA 0.261 4.616 4.170 0.309 0.000 0.288 46 I C -0.938 175.443 176.117 0.441 0.000 1.048 46 I CA -1.046 60.478 61.300 0.375 0.000 1.062 46 I CB 3.362 41.511 38.000 0.249 0.000 1.238 46 I HN 0.275 8.716 8.210 0.567 0.109 0.426 47 E N 7.771 128.200 120.200 0.381 0.000 2.109 47 E HA 0.402 5.047 4.350 0.491 0.000 0.278 47 E C -1.039 175.699 176.600 0.229 0.000 0.954 47 E CA -1.283 55.337 56.400 0.367 0.000 0.779 47 E CB 1.233 31.137 29.700 0.340 0.000 1.093 47 E HN -0.115 8.462 8.360 0.361 0.000 0.401 48 M N 3.656 123.359 119.600 0.171 0.000 2.012 48 M HA -0.004 4.494 4.480 0.030 0.000 0.248 48 M C 0.998 177.360 176.300 0.104 0.000 1.238 48 M CA 0.024 55.355 55.300 0.052 0.000 0.980 48 M CB 0.701 33.239 32.600 -0.104 0.000 1.346 48 M HN 0.492 8.953 8.290 0.287 0.000 0.511 49 K N -0.664 119.772 120.400 0.060 0.000 1.987 49 K HA -0.349 4.007 4.320 0.061 0.000 0.216 49 K C 0.769 177.418 176.600 0.082 0.000 1.051 49 K CA 3.008 59.330 56.287 0.058 0.000 0.942 49 K CB 0.342 32.856 32.500 0.024 0.000 0.722 49 K HN 0.303 8.569 8.250 0.027 0.000 0.444 50 K N -6.092 114.364 120.400 0.093 0.000 2.977 50 K HA -0.016 4.386 4.320 0.137 0.000 0.272 50 K C 0.918 177.593 176.600 0.124 0.000 2.836 50 K CA 0.584 56.937 56.287 0.110 0.000 1.566 50 K CB 0.982 33.527 32.500 0.075 0.000 3.066 50 K HN -0.751 7.547 8.250 0.081 0.000 0.372 51 R N 2.683 123.235 120.500 0.087 0.000 4.263 51 R HA 0.067 4.471 4.340 0.108 0.000 0.248 51 R C -1.435 174.913 176.300 0.080 0.000 1.796 51 R CA -0.374 55.777 56.100 0.086 0.000 1.518 51 R CB -0.571 29.763 30.300 0.057 0.000 1.342 51 R HN 0.151 8.460 8.270 0.065 0.000 0.706 52 T N 2.365 116.980 114.554 0.101 0.000 2.772 52 T HA 0.177 4.535 4.350 0.014 0.000 0.288 52 T C -0.465 174.284 174.700 0.083 0.000 0.994 52 T CA -0.554 61.566 62.100 0.034 0.000 0.951 52 T CB 1.221 70.056 68.868 -0.055 0.000 0.933 52 T HN -0.587 7.644 8.240 0.147 0.097 0.447 53 S N 6.188 121.929 115.700 0.069 0.000 2.641 53 S HA 0.000 4.720 4.470 0.416 0.000 0.261 53 S C 1.610 176.190 174.600 -0.034 0.000 1.257 53 S CA -0.944 57.360 58.200 0.173 0.000 0.983 53 S CB 0.688 63.958 63.200 0.117 0.000 0.990 53 S HN 0.153 8.482 8.310 0.031 0.000 0.572 54 L N 1.499 122.820 121.223 0.164 0.000 2.189 54 L HA -0.305 3.794 4.340 -0.402 0.000 0.214 54 L C 1.123 177.815 176.870 -0.297 0.000 1.097 54 L CA 2.709 57.502 54.840 -0.078 0.000 0.764 54 L CB -1.245 40.918 42.059 0.173 0.000 0.900 54 L HN 0.434 8.880 8.230 0.361 0.000 0.436 55 A N -2.598 120.122 122.820 -0.167 0.000 1.986 55 A HA -0.288 3.932 4.320 -0.167 0.000 0.220 55 A C 2.596 180.033 177.584 -0.244 0.000 1.171 55 A CA 2.942 54.877 52.037 -0.171 0.000 0.640 55 A CB -1.347 17.598 19.000 -0.092 0.000 0.811 55 A HN 0.328 8.403 8.150 -0.073 0.031 0.451 56 G N -2.508 106.115 108.800 -0.295 0.000 2.394 56 G HA2 -0.264 3.587 3.960 -0.182 0.000 0.214 56 G HA3 -0.264 3.528 3.960 -0.280 0.000 0.214 56 G C 1.266 175.884 174.900 -0.470 0.000 1.176 56 G CA 1.785 46.706 45.100 -0.298 0.000 0.786 56 G HN 0.118 8.092 8.290 -0.290 0.142 0.533 57 M N 0.540 119.715 119.600 -0.708 0.000 2.123 57 M HA -0.281 3.773 4.480 -0.710 0.000 0.263 57 M C 2.398 178.203 176.300 -0.825 0.000 1.069 57 M CA 2.530 57.306 55.300 -0.873 0.000 1.133 57 M CB -0.708 31.122 32.600 -1.283 0.000 1.356 57 M HN -0.859 6.953 8.290 -0.798 0.000 0.415 58 K N -0.670 119.265 120.400 -0.776 0.000 2.211 58 K HA -0.277 3.722 4.320 -0.535 0.000 0.204 58 K C 1.239 177.642 176.600 -0.328 0.000 1.047 58 K CA 2.651 58.634 56.287 -0.507 0.000 0.935 58 K CB -0.315 31.980 32.500 -0.342 0.000 0.728 58 K HN 0.262 8.049 8.250 -0.770 0.000 0.452 59 K N -2.913 117.290 120.400 -0.327 0.000 2.147 59 K HA -0.233 3.982 4.320 -0.175 0.000 0.205 59 K C 1.621 178.068 176.600 -0.255 0.000 1.049 59 K CA 2.412 58.555 56.287 -0.240 0.000 0.936 59 K CB 0.036 32.411 32.500 -0.207 0.000 0.722 59 K HN -0.693 7.204 8.250 -0.379 0.125 0.446 60 L N -4.571 116.433 121.223 -0.365 0.000 2.162 60 L HA -0.136 4.032 4.340 -0.285 0.000 0.205 60 L C 0.303 177.052 176.870 -0.201 0.000 1.086 60 L CA 1.874 56.516 54.840 -0.331 0.000 0.778 60 L CB 1.168 42.951 42.059 -0.459 0.000 0.928 60 L HN -0.538 7.283 8.230 -0.453 0.137 0.446 61 I N -2.564 117.894 120.570 -0.187 0.000 2.796 61 I HA 0.236 4.386 4.170 -0.033 0.000 0.279 61 I C -2.891 173.209 176.117 -0.027 0.000 1.289 61 I CA -2.987 58.280 61.300 -0.055 0.000 1.021 61 I CB 1.943 39.969 38.000 0.044 0.000 1.414 61 I HN -0.811 7.156 8.210 -0.275 0.078 0.562 62 P HA 0.028 4.443 4.420 -0.059 -0.030 0.269 62 P C -0.001 177.311 177.300 0.020 0.000 1.263 62 P CA -0.003 63.077 63.100 -0.034 0.000 0.813 62 P CB -0.535 31.136 31.700 -0.048 0.000 0.868 63 G N 4.295 113.129 108.800 0.057 0.000 2.192 63 G HA2 -0.222 3.774 3.960 0.061 0.000 0.152 63 G HA3 -0.222 3.776 3.960 0.064 0.000 0.152 63 G C -1.779 173.208 174.900 0.146 0.000 1.057 63 G CA -0.120 45.027 45.100 0.080 0.000 0.748 63 G HN 0.213 8.539 8.290 0.059 0.000 0.488 64 A N -1.877 121.082 122.820 0.233 0.000 2.435 64 A HA 0.341 4.828 4.320 0.278 0.000 0.296 64 A C -2.366 175.471 177.584 0.423 0.000 1.147 64 A CA -1.209 51.044 52.037 0.361 0.000 0.775 64 A CB 2.603 21.937 19.000 0.557 0.000 1.340 64 A HN -0.498 7.782 8.150 0.216 0.000 0.427 65 H N 0.345 119.597 119.070 0.304 0.000 2.705 65 H HA 0.236 4.949 4.556 0.262 0.000 0.291 65 H C -1.507 173.991 175.328 0.283 0.000 1.085 65 H CA -1.243 54.954 56.048 0.250 0.000 1.357 65 H CB 0.985 30.818 29.762 0.119 0.000 1.419 65 H HN -0.108 8.423 8.280 0.419 0.000 0.462 66 F N 4.984 125.212 119.950 0.464 0.000 2.523 66 F HA 0.306 5.251 4.527 0.513 -0.110 0.329 66 F C -0.425 175.606 175.800 0.386 0.000 1.061 66 F CA -0.783 57.483 58.000 0.445 0.000 0.967 66 F CB 3.555 42.779 39.000 0.373 0.000 1.218 66 F HN 0.220 8.893 8.300 0.621 0.000 0.480 67 E N 1.485 121.958 120.200 0.455 0.000 2.334 67 E HA 0.270 4.759 4.350 0.232 0.000 0.280 67 E C -1.612 175.019 176.600 0.052 0.000 0.899 67 E CA -0.272 56.266 56.400 0.230 0.000 0.813 67 E CB 2.586 32.370 29.700 0.141 0.000 1.318 67 E HN 0.010 8.668 8.360 0.496 0.000 0.399 68 K N 5.134 125.454 120.400 -0.134 0.000 2.440 68 K HA 0.167 4.109 4.320 -0.629 0.000 0.206 68 K C 0.360 176.782 176.600 -0.296 0.000 1.025 68 K CA -0.317 55.656 56.287 -0.524 0.000 1.135 68 K CB 0.304 32.150 32.500 -1.091 0.000 0.856 68 K HN 0.417 8.647 8.250 -0.034 0.000 0.502 69 R N -1.776 118.644 120.500 -0.134 0.000 2.323 69 R HA -0.094 4.194 4.340 -0.086 0.000 0.198 69 R C -0.747 175.504 176.300 -0.082 0.000 0.988 69 R CA 0.365 56.416 56.100 -0.082 0.000 1.041 69 R CB -0.089 30.194 30.300 -0.027 0.000 0.926 69 R HN 0.012 8.152 8.270 -0.079 0.082 0.476 70 R N -4.806 115.629 120.500 -0.109 0.000 3.322 70 R HA -0.269 4.016 4.340 -0.091 0.000 0.266 70 R C 0.923 177.199 176.300 -0.041 0.000 1.072 70 R CA 0.389 56.441 56.100 -0.081 0.000 0.715 70 R CB -2.915 27.341 30.300 -0.074 0.000 1.199 70 R HN -0.168 7.923 8.270 -0.149 0.090 0.421 71 G N -1.179 107.605 108.800 -0.027 0.000 2.848 71 G HA2 -0.163 3.791 3.960 -0.009 0.000 0.208 71 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.208 71 G C -0.737 174.166 174.900 0.004 0.000 1.152 71 G CA 1.175 46.270 45.100 -0.008 0.000 0.789 71 G HN 0.640 8.911 8.290 -0.031 0.000 0.531 72 T N -4.242 110.311 114.554 -0.001 0.000 4.041 72 T HA -0.026 4.332 4.350 0.014 0.000 0.316 72 T C -1.377 173.311 174.700 -0.020 0.000 0.919 72 T CA -1.350 60.754 62.100 0.006 0.000 0.994 72 T CB -0.786 68.100 68.868 0.030 0.000 1.154 72 T HN -0.790 7.364 8.240 -0.013 0.078 0.475 73 Q N 4.051 123.835 119.800 -0.027 0.000 2.282 73 Q HA -0.475 3.843 4.340 -0.038 0.000 0.276 73 Q C 0.740 176.717 176.000 -0.038 0.000 1.198 73 Q CA 2.149 57.931 55.803 -0.035 0.000 0.943 73 Q CB -1.273 27.445 28.738 -0.034 0.000 1.275 73 Q HN -0.436 7.819 8.270 -0.025 0.000 0.424 74 G N 6.765 115.528 108.800 -0.061 0.000 2.299 74 G HA2 -0.406 3.505 3.960 -0.080 0.000 0.237 74 G HA3 -0.406 3.528 3.960 -0.043 0.000 0.237 74 G C 0.470 175.333 174.900 -0.062 0.000 1.027 74 G CA 0.119 45.181 45.100 -0.063 0.000 0.619 74 G HN 0.309 8.550 8.290 -0.081 0.000 0.513 75 E N 2.841 123.017 120.200 -0.040 0.000 2.216 75 E HA -0.109 4.239 4.350 -0.005 0.000 0.192 75 E C 0.839 177.438 176.600 -0.002 0.000 0.988 75 E CA 1.458 57.854 56.400 -0.006 0.000 0.834 75 E CB 0.030 29.742 29.700 0.020 0.000 0.772 75 E HN -0.470 7.664 8.360 -0.035 0.206 0.479 76 A N -2.142 120.638 122.820 -0.066 0.000 2.168 76 A HA -0.110 4.195 4.320 -0.025 0.000 0.215 76 A C 1.374 178.810 177.584 -0.246 0.000 1.152 76 A CA 1.996 53.961 52.037 -0.120 0.000 0.716 76 A CB -0.459 18.451 19.000 -0.151 0.000 0.794 76 A HN 0.030 8.107 8.150 -0.080 0.024 0.465 77 R N -3.716 116.644 120.500 -0.235 0.000 2.235 77 R HA -0.263 3.873 4.340 -0.340 0.000 0.213 77 R C 0.166 176.435 176.300 -0.052 0.000 1.059 77 R CA 2.374 58.351 56.100 -0.204 0.000 0.997 77 R CB 0.072 30.283 30.300 -0.147 0.000 0.884 77 R HN -0.645 7.340 8.270 -0.173 0.181 0.462 78 A N -1.050 121.766 122.820 -0.007 0.000 2.042 78 A HA 0.023 4.364 4.320 0.034 0.000 0.207 78 A C 1.099 178.745 177.584 0.103 0.000 1.598 78 A CA 1.191 53.254 52.037 0.044 0.000 0.818 78 A CB -0.131 18.896 19.000 0.044 0.000 1.169 78 A HN -0.613 7.376 8.150 -0.013 0.153 0.548 79 Y N 0.217 120.509 120.300 -0.013 0.000 2.133 79 Y HA -0.354 4.191 4.550 -0.008 0.000 0.287 79 Y C 0.863 176.772 175.900 0.016 0.000 1.134 79 Y CA 1.553 59.650 58.100 -0.006 0.000 1.133 79 Y CB 0.890 39.342 38.460 -0.014 0.000 0.987 79 Y HN -0.617 7.781 8.280 0.197 0.000 0.502 80 S N -3.157 112.397 115.700 -0.244 0.000 4.159 80 S HA -0.527 3.986 4.470 -0.055 -0.076 0.536 80 S C -0.478 173.732 174.600 -0.650 0.000 1.861 80 S CA 2.115 60.168 58.200 -0.245 0.000 4.246 80 S CB -0.733 62.454 63.200 -0.020 0.000 0.268 80 S HN -0.144 8.132 8.310 -0.058 0.000 0.454 81 M N 0.457 119.673 119.600 -0.640 0.000 2.775 81 M HA 0.061 4.125 4.480 -0.693 0.000 0.296 81 M C -1.572 174.474 176.300 -0.423 0.000 1.248 81 M CA -0.979 53.971 55.300 -0.582 0.000 0.800 81 M CB 3.518 35.953 32.600 -0.276 0.000 1.765 81 M HN -0.408 7.625 8.290 -0.414 0.009 0.472 82 K N 1.155 121.492 120.400 -0.105 0.000 2.284 82 K HA 0.019 4.558 4.320 0.364 0.000 0.287 82 K C -0.222 176.405 176.600 0.044 0.000 1.081 82 K CA -0.097 56.269 56.287 0.132 0.000 0.910 82 K CB 0.602 33.183 32.500 0.135 0.000 1.088 82 K HN -0.053 8.278 8.250 -0.131 -0.159 0.478 83 E N 4.445 124.683 120.200 0.063 0.000 2.153 83 E HA -0.375 3.964 4.350 -0.018 0.000 0.194 83 E C 2.327 178.935 176.600 0.014 0.000 0.988 83 E CA 3.419 59.828 56.400 0.016 0.000 0.811 83 E CB -0.112 29.602 29.700 0.022 0.000 0.746 83 E HN 0.580 9.017 8.360 0.127 0.000 0.466 84 D N -1.913 118.506 120.400 0.030 0.000 2.149 84 D HA -0.192 4.456 4.640 0.013 0.000 0.198 84 D C 0.999 177.311 176.300 0.019 0.000 0.990 84 D CA 2.473 56.485 54.000 0.021 0.000 0.839 84 D CB 0.099 40.914 40.800 0.024 0.000 0.948 84 D HN 0.401 8.784 8.370 0.051 0.017 0.460 85 T N -5.961 108.609 114.554 0.026 0.000 3.092 85 T HA 0.224 4.593 4.350 0.031 0.000 0.258 85 T C -1.236 173.481 174.700 0.028 0.000 1.031 85 T CA -1.192 60.928 62.100 0.034 0.000 0.925 85 T CB 0.750 69.649 68.868 0.051 0.000 1.036 85 T HN -0.564 7.581 8.240 0.031 0.114 0.544 86 R N 2.081 122.580 120.500 -0.002 0.000 2.401 86 R HA -0.187 4.134 4.340 -0.032 0.000 0.299 86 R C -0.933 175.344 176.300 -0.037 0.000 1.064 86 R CA 1.218 57.297 56.100 -0.036 0.000 1.000 86 R CB -0.000 30.258 30.300 -0.070 0.000 0.973 86 R HN -0.626 7.423 8.270 -0.002 0.220 0.438 87 L N 6.465 127.665 121.223 -0.038 0.000 2.356 87 L HA 0.155 4.482 4.340 -0.022 0.000 0.193 87 L C 0.363 177.183 176.870 -0.083 0.000 1.087 87 L CA 1.145 55.966 54.840 -0.031 0.000 0.817 87 L CB 1.020 43.086 42.059 0.011 0.000 1.035 87 L HN 0.371 8.582 8.230 -0.032 0.000 0.482 88 E N -3.676 116.421 120.200 -0.171 0.000 2.393 88 E HA 0.203 4.397 4.350 -0.260 0.000 0.265 88 E C -1.354 174.772 176.600 -0.790 0.000 0.941 88 E CA -1.580 54.593 56.400 -0.378 0.000 0.801 88 E CB 3.311 32.856 29.700 -0.258 0.000 1.313 88 E HN -0.103 8.042 8.360 -0.141 0.130 0.435 89 G N -0.259 107.746 108.800 -1.324 0.000 2.660 89 G HA2 -0.207 2.267 3.960 -2.478 0.000 0.215 89 G HA3 -0.207 2.958 3.960 -1.326 0.000 0.215 89 G C -2.365 172.119 174.900 -0.694 0.000 1.345 89 G CA -0.555 43.642 45.100 -1.506 0.000 0.877 89 G HN -0.111 7.477 8.290 -1.169 0.000 0.549 90 P HA -0.039 4.013 4.420 -0.613 0.000 0.274 90 P C -1.664 175.279 177.300 -0.596 0.000 1.260 90 P CA -0.185 62.596 63.100 -0.532 0.000 0.793 90 P CB 0.890 32.442 31.700 -0.248 0.000 1.048 91 W N -2.103 118.984 121.300 -0.354 0.000 3.097 91 W HA 0.262 4.685 4.660 -0.394 0.000 0.335 91 W C -1.895 174.356 176.519 -0.446 0.000 1.114 91 W CA -0.942 56.138 57.345 -0.442 0.000 1.231 91 W CB 3.076 32.206 29.460 -0.549 0.000 1.388 91 W HN -0.163 7.824 8.180 -0.321 0.000 0.485 92 E N 2.359 122.358 120.200 -0.335 0.000 2.199 92 E HA 0.761 5.059 4.350 -0.372 -0.171 0.269 92 E C -1.084 175.090 176.600 -0.711 0.000 0.899 92 E CA -1.282 54.873 56.400 -0.409 0.000 0.772 92 E CB 3.630 33.251 29.700 -0.132 0.000 1.155 92 E HN 0.117 8.267 8.360 -0.349 0.000 0.408 93 Y N 1.860 121.963 120.300 -0.328 0.000 2.615 93 Y HA 0.160 4.660 4.550 -0.084 0.000 0.341 93 Y C -0.794 174.979 175.900 -0.211 0.000 1.089 93 Y CA -0.442 57.550 58.100 -0.180 0.000 1.049 93 Y CB 4.161 42.566 38.460 -0.092 0.000 1.296 93 Y HN 0.681 8.548 8.280 -0.529 0.096 0.470 94 G N 0.648 109.542 108.800 0.156 0.000 2.508 94 G HA2 -0.331 3.714 3.960 0.141 0.000 0.220 94 G HA3 -0.331 3.731 3.960 0.170 0.000 0.220 94 G C -1.394 173.659 174.900 0.254 0.000 1.287 94 G CA -0.497 44.706 45.100 0.172 0.000 0.916 94 G HN -0.161 8.259 8.290 0.216 0.000 0.574 95 E N 0.000 120.382 120.200 0.303 0.000 2.725 95 E HA 0.000 4.443 4.350 0.155 0.000 0.291 95 E CA 0.000 56.539 56.400 0.232 0.000 0.976 95 E CB 0.000 29.798 29.700 0.164 0.000 0.812 95 E HN 0.000 8.540 8.360 0.300 0.000 0.440