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 2eqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSK KPPNRPGITF EIGARLEALD YLQKWYPSRI EKIDYEEGKM DATA SEQUENCE LVHFERWSHR YDEWIYWDSN RLRPLERPAL RKEGLKDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.087 115.790 115.700 0.005 0.000 2.668 2 S HA 0.237 4.708 4.470 0.003 0.000 0.277 2 S C -0.634 173.969 174.600 0.004 0.000 1.170 2 S CA -0.204 57.998 58.200 0.004 0.000 0.994 2 S CB 1.646 64.848 63.200 0.003 0.000 1.051 2 S HN -0.035 8.279 8.310 0.007 0.000 0.484 3 S N 3.563 119.264 115.700 0.002 0.000 2.501 3 S HA 0.280 4.752 4.470 0.003 0.000 0.301 3 S C -0.273 174.326 174.600 -0.002 0.000 1.096 3 S CA -0.295 57.906 58.200 0.001 0.000 1.063 3 S CB 0.956 64.156 63.200 0.000 0.000 1.042 3 S HN 0.096 8.407 8.310 0.001 0.000 0.494 4 G N 2.956 111.754 108.800 -0.004 0.000 3.069 4 G HA2 0.055 4.011 3.960 -0.007 0.000 0.205 4 G HA3 0.055 4.011 3.960 -0.007 0.000 0.205 4 G C -1.141 173.751 174.900 -0.013 0.000 1.771 4 G CA -0.127 44.969 45.100 -0.008 0.000 0.739 4 G HN -0.025 8.264 8.290 -0.002 0.000 0.784 5 S N -0.725 114.964 115.700 -0.019 0.000 3.486 5 S HA -0.267 4.177 4.470 -0.042 0.000 0.371 5 S C -0.815 173.766 174.600 -0.032 0.000 1.001 5 S CA 0.373 58.554 58.200 -0.033 0.000 1.164 5 S CB -0.001 63.179 63.200 -0.033 0.000 0.911 5 S HN -0.038 8.262 8.310 -0.017 0.000 0.472 6 S N -1.892 113.793 115.700 -0.025 0.000 2.564 6 S HA 0.015 4.474 4.470 -0.018 0.000 0.231 6 S C 0.788 175.377 174.600 -0.018 0.000 1.067 6 S CA 0.106 58.295 58.200 -0.018 0.000 0.908 6 S CB 0.559 63.752 63.200 -0.011 0.000 0.809 6 S HN -0.435 7.854 8.310 -0.023 0.008 0.491 7 G N 2.341 111.129 108.800 -0.021 0.000 2.778 7 G HA2 -0.071 3.883 3.960 -0.010 0.000 0.287 7 G HA3 -0.071 3.878 3.960 -0.018 0.000 0.287 7 G C -0.744 174.140 174.900 -0.025 0.000 0.747 7 G CA 0.000 45.090 45.100 -0.018 0.000 1.961 7 G HN -0.100 8.177 8.290 -0.022 0.000 0.539 8 M N 1.328 120.919 119.600 -0.015 0.000 2.175 8 M HA -0.458 4.025 4.480 0.006 0.000 0.192 8 M C 0.063 176.321 176.300 -0.070 0.000 0.473 8 M CA 0.051 55.343 55.300 -0.012 0.000 0.414 8 M CB -2.489 30.119 32.600 0.013 0.000 1.069 8 M HN -0.104 8.158 8.290 -0.007 0.024 0.933 9 S N -1.439 114.205 115.700 -0.093 0.000 2.393 9 S HA -0.492 3.878 4.470 -0.166 0.000 0.234 9 S C 1.146 175.505 174.600 -0.403 0.000 1.064 9 S CA 2.983 61.073 58.200 -0.184 0.000 1.088 9 S CB -0.040 63.076 63.200 -0.140 0.000 0.939 9 S HN 0.285 8.560 8.310 -0.058 0.000 0.448 10 K N 0.252 120.471 120.400 -0.303 0.000 2.005 10 K HA -0.314 3.706 4.320 -0.500 0.000 0.229 10 K C 0.788 176.607 176.600 -1.302 0.000 1.050 10 K CA 1.661 57.661 56.287 -0.477 0.000 0.994 10 K CB -0.603 32.057 32.500 0.267 0.000 0.736 10 K HN 0.101 8.281 8.250 -0.108 0.005 0.448 11 K N 0.467 120.668 120.400 -0.332 0.000 2.397 11 K HA -0.176 4.222 4.320 0.130 0.000 0.265 11 K C -1.899 174.596 176.600 -0.175 0.000 0.982 11 K CA -1.204 55.033 56.287 -0.084 0.000 0.931 11 K CB -0.598 31.981 32.500 0.130 0.000 0.943 11 K HN -0.389 7.828 8.250 -0.054 0.000 0.501 12 P HA 0.167 4.670 4.420 0.139 0.000 0.269 12 P C -1.849 175.394 177.300 -0.096 0.000 1.252 12 P CA -1.341 61.755 63.100 -0.008 0.000 0.780 12 P CB -0.701 30.904 31.700 -0.158 0.000 0.829 13 P HA -0.005 4.380 4.420 -0.058 0.000 0.274 13 P C -0.803 176.440 177.300 -0.095 0.000 1.260 13 P CA -1.155 61.901 63.100 -0.074 0.000 0.793 13 P CB 1.212 32.880 31.700 -0.054 0.000 1.048 14 N N 0.637 119.297 118.700 -0.066 0.000 2.348 14 N HA -0.325 4.373 4.740 -0.070 0.000 0.286 14 N C -0.702 174.760 175.510 -0.079 0.000 1.371 14 N CA 1.125 54.136 53.050 -0.066 0.000 0.966 14 N CB -0.393 38.068 38.487 -0.044 0.000 1.356 14 N HN 0.082 8.432 8.380 -0.051 0.000 0.490 15 R N 6.693 127.126 120.500 -0.111 0.000 2.467 15 R HA 0.375 4.665 4.340 -0.084 0.000 0.299 15 R C -2.129 174.105 176.300 -0.110 0.000 1.120 15 R CA -2.897 53.132 56.100 -0.118 0.000 0.940 15 R CB 2.129 32.317 30.300 -0.186 0.000 1.161 15 R HN -0.175 8.021 8.270 -0.124 0.000 0.506 16 P HA 0.094 4.474 4.420 -0.066 0.000 0.259 16 P C -0.861 176.397 177.300 -0.071 0.000 1.635 16 P CA 0.226 63.285 63.100 -0.067 0.000 1.199 16 P CB -0.899 30.770 31.700 -0.051 0.000 1.850 17 G N 2.239 110.989 108.800 -0.083 0.000 4.386 17 G HA2 -0.159 3.760 3.960 -0.068 0.000 0.185 17 G HA3 -0.159 3.754 3.960 -0.078 0.000 0.185 17 G C -1.259 173.586 174.900 -0.092 0.000 1.725 17 G CA -0.062 44.990 45.100 -0.080 0.000 0.941 17 G HN -0.026 8.180 8.290 -0.094 0.027 0.315 18 I N 2.054 122.553 120.570 -0.118 0.000 2.519 18 I HA 0.058 4.176 4.170 -0.085 0.000 0.287 18 I C -1.195 174.757 176.117 -0.275 0.000 1.047 18 I CA 0.230 61.444 61.300 -0.145 0.000 1.381 18 I CB 0.443 38.379 38.000 -0.106 0.000 1.417 18 I HN -0.099 8.041 8.210 -0.117 0.000 0.540 19 T N 5.194 119.608 114.554 -0.234 0.000 3.186 19 T HA 0.184 4.267 4.350 -0.445 0.000 0.320 19 T C -1.187 173.467 174.700 -0.077 0.000 0.955 19 T CA -0.768 61.179 62.100 -0.255 0.000 1.030 19 T CB 1.744 70.549 68.868 -0.105 0.000 1.013 19 T HN 0.022 8.196 8.240 -0.111 0.000 0.454 20 F N 6.343 126.351 119.950 0.097 0.000 2.502 20 F HA -0.056 4.542 4.527 0.117 0.000 0.361 20 F C -0.589 175.312 175.800 0.168 0.000 1.157 20 F CA -0.734 57.357 58.000 0.152 0.000 1.096 20 F CB -1.106 38.053 39.000 0.265 0.000 1.141 20 F HN 0.375 8.195 8.300 -0.800 0.000 0.579 21 E N 1.042 121.408 120.200 0.277 0.000 2.442 21 E HA 0.246 4.753 4.350 0.262 0.000 0.271 21 E C -0.977 175.705 176.600 0.136 0.000 1.002 21 E CA -1.849 54.673 56.400 0.202 0.000 0.864 21 E CB 4.922 34.701 29.700 0.132 0.000 1.573 21 E HN -0.486 8.022 8.360 0.247 0.000 0.456 22 I N 0.539 121.172 120.570 0.106 0.000 2.291 22 I HA -0.122 4.188 4.170 0.044 -0.114 0.292 22 I C 1.082 177.221 176.117 0.037 0.000 1.064 22 I CA -0.630 60.707 61.300 0.061 0.000 1.269 22 I CB -1.374 36.663 38.000 0.061 0.000 1.418 22 I HN 0.309 8.587 8.210 0.115 0.000 0.485 23 G N 7.877 116.687 108.800 0.017 0.000 2.194 23 G HA2 -0.363 3.604 3.960 0.011 0.000 0.236 23 G HA3 -0.363 3.609 3.960 0.020 0.000 0.236 23 G C -1.346 173.562 174.900 0.012 0.000 0.987 23 G CA -0.125 44.983 45.100 0.014 0.000 0.635 23 G HN 0.775 8.956 8.290 0.002 0.110 0.520 24 A N 0.398 123.230 122.820 0.019 0.000 2.531 24 A HA -0.160 4.170 4.320 0.017 0.000 0.236 24 A C -1.083 176.496 177.584 -0.009 0.000 1.062 24 A CA 0.690 52.738 52.037 0.018 0.000 0.760 24 A CB 0.508 19.535 19.000 0.046 0.000 0.995 24 A HN -0.569 7.529 8.150 0.032 0.072 0.501 25 R N 2.133 122.628 120.500 -0.008 0.000 2.229 25 R HA 0.623 5.097 4.340 -0.055 -0.167 0.332 25 R C -0.378 175.911 176.300 -0.019 0.000 0.989 25 R CA -0.556 55.529 56.100 -0.024 0.000 0.842 25 R CB 0.598 30.895 30.300 -0.006 0.000 1.119 25 R HN 0.255 8.525 8.270 0.000 0.000 0.456 26 L N -1.347 119.858 121.223 -0.031 0.000 2.503 26 L HA 0.505 4.844 4.340 -0.002 0.000 0.248 26 L C -2.686 174.192 176.870 0.013 0.000 1.126 26 L CA -2.205 52.634 54.840 -0.001 0.000 0.929 26 L CB 1.946 44.025 42.059 0.034 0.000 1.544 26 L HN 0.676 8.758 8.230 -0.073 0.104 0.404 27 E N -2.697 117.546 120.200 0.071 0.000 2.221 27 E HA 0.811 5.424 4.350 0.160 -0.167 0.268 27 E C -1.107 175.673 176.600 0.299 0.000 0.933 27 E CA -1.901 54.610 56.400 0.184 0.000 0.809 27 E CB 3.919 33.740 29.700 0.202 0.000 1.190 27 E HN -0.380 8.016 8.360 0.060 0.000 0.406 28 A N 0.937 123.986 122.820 0.381 0.000 2.435 28 A HA 0.491 5.153 4.320 0.381 -0.113 0.304 28 A C -2.485 175.310 177.584 0.351 0.000 1.064 28 A CA -1.663 50.597 52.037 0.372 0.000 0.727 28 A CB 3.713 22.820 19.000 0.178 0.000 1.284 28 A HN 0.672 9.067 8.150 0.409 0.000 0.415 29 L N 4.139 125.399 121.223 0.061 0.000 2.268 29 L HA 0.565 4.759 4.340 -0.598 -0.212 0.289 29 L C -0.852 175.992 176.870 -0.042 0.000 1.064 29 L CA -1.042 53.590 54.840 -0.347 0.000 0.824 29 L CB 1.372 43.047 42.059 -0.639 0.000 1.202 29 L HN 0.140 8.456 8.230 0.144 0.000 0.433 30 D N 5.428 125.828 120.400 0.000 0.000 2.360 30 D HA -0.044 4.654 4.640 0.097 0.000 0.242 30 D C 0.947 177.169 176.300 -0.130 0.000 1.184 30 D CA -1.823 52.167 54.000 -0.016 0.000 0.930 30 D CB 1.415 42.206 40.800 -0.015 0.000 1.161 30 D HN -0.470 7.886 8.370 -0.024 0.000 0.447 31 Y N -3.473 116.855 120.300 0.047 0.000 2.348 31 Y HA -0.336 4.217 4.550 0.005 0.000 0.285 31 Y C 0.174 176.077 175.900 0.006 0.000 1.173 31 Y CA 1.463 59.573 58.100 0.018 0.000 1.263 31 Y CB -0.344 38.126 38.460 0.016 0.000 0.974 31 Y HN 0.271 8.626 8.280 0.126 0.000 0.547 32 L N -2.473 118.520 121.223 -0.383 0.000 2.645 32 L HA 0.002 4.301 4.340 -0.068 0.000 0.234 32 L C -0.622 176.138 176.870 -0.182 0.000 1.165 32 L CA -0.502 54.204 54.840 -0.223 0.000 0.944 32 L CB -1.210 40.669 42.059 -0.301 0.000 1.149 32 L HN -0.950 6.897 8.230 -0.751 -0.068 0.446 33 Q N -5.382 114.299 119.800 -0.198 0.000 2.461 33 Q HA -0.440 3.729 4.340 -0.320 -0.020 0.264 33 Q C -1.063 174.699 176.000 -0.398 0.000 1.085 33 Q CA 1.418 57.058 55.803 -0.271 0.000 1.006 33 Q CB -2.728 25.911 28.738 -0.164 0.000 1.437 33 Q HN 0.089 8.041 8.270 -0.165 0.219 0.514 34 K N -2.305 117.862 120.400 -0.390 0.000 2.118 34 K HA 0.212 4.286 4.320 -0.411 0.000 0.254 34 K C -1.053 175.190 176.600 -0.595 0.000 0.961 34 K CA -1.777 54.241 56.287 -0.448 0.000 0.876 34 K CB 1.518 33.837 32.500 -0.303 0.000 1.077 34 K HN -0.136 8.293 8.250 -0.312 -0.367 0.440 35 W N 0.494 121.510 121.300 -0.474 0.000 2.433 35 W HA 0.134 4.718 4.660 -0.126 0.000 0.315 35 W C -0.302 175.844 176.519 -0.621 0.000 1.087 35 W CA -1.089 56.049 57.345 -0.345 0.000 1.205 35 W CB 1.661 31.001 29.460 -0.200 0.000 1.288 35 W HN 0.120 8.062 8.180 -0.396 0.000 0.504 36 Y N 0.311 120.854 120.300 0.404 0.000 2.581 36 Y HA 0.325 5.013 4.550 0.220 -0.006 0.337 36 Y C -2.508 173.544 175.900 0.253 0.000 1.108 36 Y CA -2.469 55.803 58.100 0.287 0.000 1.033 36 Y CB 3.368 42.003 38.460 0.292 0.000 1.318 36 Y HN -0.102 8.475 8.280 0.495 0.000 0.459 37 P HA 0.233 4.841 4.420 0.125 -0.112 0.272 37 P C -0.948 176.394 177.300 0.070 0.000 1.230 37 P CA -0.210 62.993 63.100 0.173 0.000 0.788 37 P CB 0.892 32.679 31.700 0.146 0.000 0.949 38 S N -1.415 114.218 115.700 -0.112 0.000 2.636 38 S HA 0.503 4.710 4.470 -0.578 -0.084 0.266 38 S C -1.723 172.594 174.600 -0.472 0.000 1.147 38 S CA 0.128 58.063 58.200 -0.441 0.000 0.815 38 S CB 4.417 67.269 63.200 -0.580 0.000 1.119 38 S HN 0.625 8.894 8.310 -0.069 0.000 0.470 39 R N -1.158 118.883 120.500 -0.765 0.000 2.836 39 R HA 0.947 5.377 4.340 -0.229 -0.228 0.269 39 R C -1.372 174.745 176.300 -0.304 0.000 1.010 39 R CA -1.667 54.197 56.100 -0.394 0.000 0.930 39 R CB 5.255 35.434 30.300 -0.202 0.000 1.218 39 R HN -0.146 7.395 8.270 -1.214 0.000 0.473 40 I N 1.692 122.171 120.570 -0.152 0.000 2.307 40 I HA 0.159 4.307 4.170 -0.223 -0.112 0.287 40 I C 0.017 176.061 176.117 -0.122 0.000 1.054 40 I CA -0.066 61.148 61.300 -0.144 0.000 1.218 40 I CB 0.108 38.076 38.000 -0.053 0.000 1.398 40 I HN 0.128 8.282 8.210 -0.094 0.000 0.475 41 E N 8.559 128.644 120.200 -0.191 0.000 2.072 41 E HA -0.108 4.195 4.350 -0.079 0.000 0.190 41 E C -0.284 176.221 176.600 -0.158 0.000 0.982 41 E CA 2.064 58.368 56.400 -0.160 0.000 0.803 41 E CB 0.538 30.110 29.700 -0.213 0.000 0.755 41 E HN 0.700 8.897 8.360 -0.272 0.000 0.453 42 K N -4.025 116.212 120.400 -0.271 0.000 2.533 42 K HA 0.276 4.583 4.320 -0.021 0.000 0.272 42 K C -2.386 174.159 176.600 -0.093 0.000 0.985 42 K CA -1.011 55.199 56.287 -0.128 0.000 0.876 42 K CB 4.553 37.042 32.500 -0.018 0.000 1.452 42 K HN -0.674 7.316 8.250 -0.433 0.000 0.439 43 I N -0.833 119.792 120.570 0.091 0.000 2.607 43 I HA 0.024 4.161 4.170 -0.055 0.000 0.290 43 I C -2.119 174.027 176.117 0.048 0.000 1.129 43 I CA -0.712 60.595 61.300 0.013 0.000 1.042 43 I CB 3.454 41.448 38.000 -0.011 0.000 1.242 43 I HN 0.139 8.435 8.210 0.144 0.000 0.421 44 D N 6.364 126.669 120.400 -0.160 0.000 2.427 44 D HA 0.255 4.902 4.640 0.012 0.000 0.226 44 D C -0.385 175.680 176.300 -0.393 0.000 1.076 44 D CA -1.810 52.092 54.000 -0.164 0.000 0.849 44 D CB 0.882 41.562 40.800 -0.199 0.000 1.052 44 D HN 0.560 8.658 8.370 -0.271 0.110 0.515 45 Y N 4.744 124.903 120.300 -0.234 0.000 2.475 45 Y HA -0.154 4.277 4.550 -0.198 0.000 0.289 45 Y C 1.147 177.072 175.900 0.041 0.000 1.121 45 Y CA 2.117 60.172 58.100 -0.076 0.000 1.257 45 Y CB 0.401 38.920 38.460 0.098 0.000 1.026 45 Y HN 0.492 8.970 8.280 0.330 0.000 0.555 46 E N -2.970 117.306 120.200 0.125 0.000 2.216 46 E HA -0.159 4.261 4.350 0.116 0.000 0.192 46 E C 2.048 178.672 176.600 0.040 0.000 0.988 46 E CA 2.031 58.480 56.400 0.082 0.000 0.834 46 E CB -0.185 29.540 29.700 0.041 0.000 0.772 46 E HN -0.513 8.037 8.360 0.096 -0.131 0.479 47 E N -3.638 116.554 120.200 -0.014 0.000 2.256 47 E HA 0.119 4.469 4.350 0.001 0.000 0.198 47 E C 0.915 177.523 176.600 0.014 0.000 0.908 47 E CA -0.502 55.887 56.400 -0.018 0.000 0.915 47 E CB 2.058 31.716 29.700 -0.069 0.000 0.890 47 E HN -0.474 8.046 8.360 -0.055 -0.192 0.484 48 G N -0.556 108.186 108.800 -0.097 0.000 2.141 48 G HA2 -0.293 3.547 3.960 -0.245 0.000 0.164 48 G HA3 -0.293 3.848 3.960 0.301 0.000 0.164 48 G C -1.955 172.794 174.900 -0.252 0.000 1.009 48 G CA -0.017 45.049 45.100 -0.057 0.000 0.677 48 G HN 0.257 8.301 8.290 -0.229 0.109 0.508 49 K N -2.541 117.690 120.400 -0.283 0.000 2.371 49 K HA 0.699 5.035 4.320 0.027 0.000 0.251 49 K C -1.726 174.866 176.600 -0.014 0.000 0.934 49 K CA -2.568 53.682 56.287 -0.062 0.000 0.798 49 K CB 2.676 35.183 32.500 0.012 0.000 1.204 49 K HN -0.670 7.387 8.250 -0.323 0.000 0.427 50 M N -1.248 118.391 119.600 0.066 0.000 2.465 50 M HA 0.276 4.916 4.480 0.162 -0.063 0.316 50 M C -1.735 174.369 176.300 -0.326 0.000 1.121 50 M CA -1.295 53.996 55.300 -0.016 0.000 0.934 50 M CB 3.760 36.236 32.600 -0.207 0.000 1.692 50 M HN 0.096 8.389 8.290 0.005 0.000 0.444 51 L N 3.280 123.752 121.223 -1.252 0.000 2.363 51 L HA 0.345 3.610 4.340 -1.792 0.000 0.286 51 L C -2.173 174.233 176.870 -0.774 0.000 1.106 51 L CA -0.415 53.412 54.840 -1.688 0.000 0.859 51 L CB -0.078 40.648 42.059 -2.222 0.000 1.223 51 L HN 0.420 7.823 8.230 -1.176 0.121 0.446 52 V N 7.133 126.704 119.914 -0.571 0.000 2.472 52 V HA 0.819 4.911 4.120 -0.424 -0.226 0.290 52 V C -1.995 173.816 176.094 -0.472 0.000 1.037 52 V CA -3.418 58.599 62.300 -0.473 0.000 0.908 52 V CB 3.385 34.935 31.823 -0.454 0.000 0.985 52 V HN -0.097 7.765 8.190 -0.548 0.000 0.454 53 H N 7.363 126.177 119.070 -0.427 0.000 2.472 53 H HA 0.465 4.829 4.556 -0.321 0.000 0.338 53 H C -1.521 173.616 175.328 -0.317 0.000 1.133 53 H CA -3.209 52.647 56.048 -0.322 0.000 1.216 53 H CB 1.539 31.185 29.762 -0.193 0.000 1.497 53 H HN 0.289 8.258 8.280 -0.518 0.000 0.500 54 F N 2.127 122.182 119.950 0.176 0.000 2.397 54 F HA 0.401 5.051 4.527 0.205 0.000 0.331 54 F C 0.497 176.580 175.800 0.470 0.000 1.090 54 F CA -0.695 57.504 58.000 0.332 0.000 1.065 54 F CB 2.126 41.453 39.000 0.545 0.000 1.184 54 F HN 0.235 8.751 8.300 0.360 0.000 0.499 55 E N 2.744 123.258 120.200 0.523 0.000 2.079 55 E HA -0.131 4.426 4.350 0.344 0.000 0.191 55 E C 1.346 178.093 176.600 0.245 0.000 0.961 55 E CA 1.889 58.500 56.400 0.351 0.000 0.823 55 E CB 0.291 30.143 29.700 0.254 0.000 0.789 55 E HN -0.303 8.341 8.360 0.474 0.000 0.459 56 R N -0.019 120.550 120.500 0.114 0.000 2.206 56 R HA -0.386 3.800 4.340 -0.255 0.000 0.240 56 R C 0.024 176.261 176.300 -0.104 0.000 1.117 56 R CA 2.327 58.282 56.100 -0.242 0.000 0.915 56 R CB -0.282 29.468 30.300 -0.917 0.000 0.888 56 R HN -0.034 8.339 8.270 0.172 0.000 0.432 57 W N -0.913 120.384 121.300 -0.005 0.000 2.797 57 W HA -0.010 4.630 4.660 -0.033 0.000 0.371 57 W C 0.780 177.353 176.519 0.091 0.000 1.334 57 W CA -0.168 57.201 57.345 0.040 0.000 1.333 57 W CB -1.017 28.512 29.460 0.115 0.000 1.445 57 W HN -0.056 8.372 8.180 0.413 0.000 0.579 58 S N 3.129 118.937 115.700 0.179 0.000 2.412 58 S HA -0.481 4.047 4.470 0.097 0.000 0.246 58 S C 0.091 174.808 174.600 0.195 0.000 1.073 58 S CA 3.136 61.421 58.200 0.143 0.000 1.186 58 S CB -0.052 63.206 63.200 0.097 0.000 1.084 58 S HN 0.045 8.399 8.310 0.072 0.000 0.434 59 H N 3.135 122.296 119.070 0.151 0.000 3.091 59 H HA -0.100 4.511 4.556 0.092 0.000 0.289 59 H C -0.593 174.841 175.328 0.177 0.000 0.995 59 H CA 0.046 56.174 56.048 0.133 0.000 1.461 59 H CB 0.293 30.124 29.762 0.115 0.000 1.510 59 H HN -0.348 8.135 8.280 0.338 0.000 0.546 60 R N 5.224 125.608 120.500 -0.193 0.000 4.240 60 R HA -0.370 3.984 4.340 0.023 0.000 0.255 60 R C -1.581 174.805 176.300 0.143 0.000 0.494 60 R CA 0.130 56.182 56.100 -0.080 0.000 0.974 60 R CB -2.473 27.692 30.300 -0.224 0.000 0.920 60 R HN 0.142 8.220 8.270 -0.319 0.000 0.309 61 Y N 7.015 127.420 120.300 0.174 0.000 2.369 61 Y HA 0.063 4.699 4.550 0.142 0.000 0.337 61 Y C -2.998 172.991 175.900 0.149 0.000 0.961 61 Y CA -2.196 55.982 58.100 0.131 0.000 1.186 61 Y CB 1.716 40.150 38.460 -0.043 0.000 1.139 61 Y HN -0.112 8.414 8.280 0.411 0.000 0.494 62 D N 6.280 126.460 120.400 -0.367 0.000 2.342 62 D HA 0.367 4.871 4.640 -0.391 -0.098 0.243 62 D C -1.534 174.478 176.300 -0.479 0.000 1.019 62 D CA -1.711 52.044 54.000 -0.407 0.000 0.864 62 D CB 3.079 43.751 40.800 -0.213 0.000 1.315 62 D HN 0.068 8.359 8.370 -0.133 0.000 0.468 63 E N 0.639 120.597 120.200 -0.404 0.000 2.335 63 E HA 0.302 4.592 4.350 -0.101 0.000 0.280 63 E C -1.468 175.029 176.600 -0.170 0.000 0.918 63 E CA -1.098 55.182 56.400 -0.200 0.000 0.765 63 E CB 3.792 33.422 29.700 -0.117 0.000 1.218 63 E HN 0.622 8.755 8.360 -0.379 0.000 0.425 64 W N 2.967 124.180 121.300 -0.146 0.000 2.308 64 W HA 0.137 4.909 4.660 -0.179 -0.219 0.324 64 W C 0.230 176.609 176.519 -0.233 0.000 1.387 64 W CA 0.538 57.768 57.345 -0.192 0.000 1.250 64 W CB 0.286 29.618 29.460 -0.213 0.000 1.257 64 W HN 0.274 8.625 8.180 0.284 0.000 0.554 65 I N 3.887 124.438 120.570 -0.031 0.000 2.439 65 I HA 0.226 4.320 4.170 -0.125 0.000 0.285 65 I C -0.763 175.340 176.117 -0.022 0.000 1.021 65 I CA -1.288 59.976 61.300 -0.060 0.000 1.091 65 I CB 2.236 40.244 38.000 0.013 0.000 1.242 65 I HN 0.799 8.972 8.210 -0.061 0.000 0.439 66 Y N 7.276 127.625 120.300 0.080 0.000 2.887 66 Y HA -0.230 4.517 4.550 0.049 -0.167 0.350 66 Y C 1.984 177.966 175.900 0.137 0.000 1.294 66 Y CA 0.082 58.242 58.100 0.101 0.000 1.622 66 Y CB -1.709 36.823 38.460 0.120 0.000 1.201 66 Y HN 0.710 8.777 8.280 -0.355 0.000 0.546 67 W N 2.546 123.770 121.300 -0.126 0.000 2.632 67 W HA -0.179 4.128 4.660 -0.588 0.000 0.248 67 W C -0.759 175.498 176.519 -0.437 0.000 1.259 67 W CA -1.799 55.218 57.345 -0.546 0.000 1.288 67 W CB -1.435 27.506 29.460 -0.865 0.000 1.136 67 W HN -0.037 8.318 8.180 0.291 0.000 0.640 68 D N -2.392 118.090 120.400 0.138 0.000 2.463 68 D HA 0.098 4.664 4.640 -0.123 0.000 0.224 68 D C 0.466 176.814 176.300 0.080 0.000 1.174 68 D CA -0.787 53.197 54.000 -0.025 0.000 0.829 68 D CB 0.104 40.857 40.800 -0.077 0.000 0.993 68 D HN -0.415 8.156 8.370 0.487 0.092 0.497 69 S N 0.563 116.352 115.700 0.147 0.000 2.436 69 S HA -0.068 4.495 4.470 0.156 0.000 0.228 69 S C -0.384 174.295 174.600 0.133 0.000 1.014 69 S CA 1.691 59.987 58.200 0.161 0.000 0.950 69 S CB 0.477 63.796 63.200 0.197 0.000 0.784 69 S HN -0.210 8.030 8.310 0.155 0.163 0.504 70 N N -3.801 114.984 118.700 0.142 0.000 2.776 70 N HA -0.250 4.604 4.740 0.190 0.000 0.249 70 N C -0.425 175.198 175.510 0.189 0.000 1.111 70 N CA 1.498 54.645 53.050 0.161 0.000 0.711 70 N CB -1.808 36.752 38.487 0.121 0.000 1.065 70 N HN 0.390 8.851 8.380 0.136 0.000 0.556 71 R N -2.824 117.797 120.500 0.203 0.000 2.546 71 R HA 0.215 4.686 4.340 0.218 0.000 0.320 71 R C -1.672 174.829 176.300 0.334 0.000 1.021 71 R CA -0.217 56.011 56.100 0.213 0.000 1.088 71 R CB 0.865 31.243 30.300 0.130 0.000 1.278 71 R HN 0.113 8.477 8.270 0.190 0.020 0.557 72 L N -2.262 119.181 121.223 0.367 0.000 2.342 72 L HA 0.461 5.231 4.340 0.542 -0.105 0.271 72 L C -0.817 176.233 176.870 0.301 0.000 1.008 72 L CA -1.685 53.395 54.840 0.400 0.000 0.818 72 L CB 2.550 44.785 42.059 0.294 0.000 1.296 72 L HN -0.656 7.685 8.230 0.308 0.074 0.427 73 R N -1.102 119.487 120.500 0.148 0.000 2.803 73 R HA 0.581 4.881 4.340 -0.066 0.000 0.276 73 R C -2.548 173.697 176.300 -0.092 0.000 0.978 73 R CA -3.826 52.195 56.100 -0.131 0.000 0.939 73 R CB 0.642 30.556 30.300 -0.644 0.000 1.179 73 R HN -0.028 8.386 8.270 0.241 0.000 0.472 74 P HA -0.041 4.347 4.420 -0.053 0.000 0.267 74 P C -1.280 175.962 177.300 -0.096 0.000 1.328 74 P CA -0.237 62.813 63.100 -0.083 0.000 0.990 74 P CB -1.011 30.637 31.700 -0.087 0.000 1.168 75 L N 5.307 126.491 121.223 -0.065 0.000 2.499 75 L HA -0.207 4.085 4.340 -0.080 0.000 0.281 75 L C -0.046 176.794 176.870 -0.051 0.000 1.234 75 L CA 0.426 55.232 54.840 -0.056 0.000 0.839 75 L CB 0.766 42.814 42.059 -0.020 0.000 1.104 75 L HN -0.396 7.810 8.230 -0.041 0.000 0.500 76 E N 2.021 122.193 120.200 -0.047 0.000 2.765 76 E HA -0.251 4.071 4.350 -0.048 0.000 0.256 76 E C -0.098 176.486 176.600 -0.027 0.000 0.935 76 E CA 1.148 57.525 56.400 -0.038 0.000 0.954 76 E CB -0.224 29.460 29.700 -0.027 0.000 0.908 76 E HN 0.238 8.569 8.360 -0.047 0.000 0.500 77 R N 5.888 126.371 120.500 -0.029 0.000 2.594 77 R HA 0.091 4.418 4.340 -0.022 0.000 0.272 77 R C -1.297 174.994 176.300 -0.015 0.000 1.074 77 R CA -1.204 54.882 56.100 -0.023 0.000 1.105 77 R CB -0.456 29.828 30.300 -0.026 0.000 1.008 77 R HN 0.023 8.272 8.270 -0.035 0.000 0.472 78 P HA 0.048 4.466 4.420 -0.004 0.000 0.288 78 P C -1.397 175.899 177.300 -0.007 0.000 1.291 78 P CA -0.770 62.327 63.100 -0.006 0.000 0.766 78 P CB 0.628 32.326 31.700 -0.003 0.000 1.242 79 A N -0.279 122.538 122.820 -0.004 0.000 2.260 79 A HA 0.212 4.528 4.320 -0.006 0.000 0.312 79 A C -0.010 177.571 177.584 -0.004 0.000 1.321 79 A CA -0.766 51.268 52.037 -0.005 0.000 0.928 79 A CB 0.215 19.214 19.000 -0.003 0.000 1.158 79 A HN 0.043 8.192 8.150 -0.002 0.000 0.542 80 L N 2.854 124.074 121.223 -0.006 0.000 2.565 80 L HA 0.041 4.378 4.340 -0.005 0.000 0.275 80 L C -0.308 176.559 176.870 -0.004 0.000 1.137 80 L CA 0.145 54.982 54.840 -0.005 0.000 0.915 80 L CB -0.297 41.758 42.059 -0.007 0.000 1.232 80 L HN 0.327 8.552 8.230 -0.007 0.000 0.473 81 R N -1.196 119.302 120.500 -0.003 0.000 3.118 81 R HA -0.484 3.856 4.340 -0.001 0.000 0.238 81 R C -0.737 175.561 176.300 -0.002 0.000 0.884 81 R CA 0.295 56.394 56.100 -0.002 0.000 0.601 81 R CB -2.846 27.453 30.300 -0.002 0.000 1.009 81 R HN 0.229 8.497 8.270 -0.002 0.000 0.478 82 K N 0.232 120.631 120.400 -0.002 0.000 2.586 82 K HA -0.315 4.003 4.320 -0.003 0.000 0.280 82 K C 0.374 176.973 176.600 -0.002 0.000 0.972 82 K CA 0.601 56.886 56.287 -0.002 0.000 1.040 82 K CB 0.650 33.149 32.500 -0.002 0.000 0.870 82 K HN -0.412 7.841 8.250 -0.002 -0.004 0.497 83 E N 4.167 124.365 120.200 -0.002 0.000 2.257 83 E HA -0.096 4.253 4.350 -0.002 0.000 0.278 83 E C 0.425 177.024 176.600 -0.001 0.000 1.049 83 E CA 0.510 56.909 56.400 -0.002 0.000 0.876 83 E CB 0.210 29.908 29.700 -0.002 0.000 1.035 83 E HN 0.249 8.608 8.360 -0.003 0.000 0.419 84 G N 4.174 112.974 108.800 -0.001 0.000 2.290 84 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.270 84 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.270 84 G C -0.349 174.551 174.900 -0.000 0.000 0.891 84 G CA 0.554 45.654 45.100 -0.000 0.000 1.321 84 G HN 0.665 8.954 8.290 -0.001 0.000 0.425 85 L N -0.444 120.779 121.223 0.000 0.000 1.990 85 L HA -0.352 3.988 4.340 0.000 0.000 0.213 85 L C 0.774 177.644 176.870 0.001 0.000 1.072 85 L CA 2.141 56.981 54.840 0.000 0.000 0.755 85 L CB 0.298 42.358 42.059 0.001 0.000 0.889 85 L HN 0.365 8.595 8.230 0.000 0.000 0.432 86 K N -4.367 116.034 120.400 0.001 0.000 2.209 86 K HA 0.040 4.361 4.320 0.001 0.000 0.238 86 K C -1.325 175.275 176.600 0.001 0.000 1.028 86 K CA -0.317 55.970 56.287 0.001 0.000 0.935 86 K CB 1.068 33.568 32.500 0.001 0.000 1.162 86 K HN -0.529 7.721 8.250 0.001 0.000 0.485 87 D N -2.606 117.794 120.400 0.001 0.000 2.753 87 D HA 0.006 4.646 4.640 0.000 0.000 0.291 87 D C 0.091 176.392 176.300 0.001 0.000 1.075 87 D CA 0.486 54.486 54.000 0.000 0.000 0.946 87 D CB 0.542 41.342 40.800 0.000 0.000 1.376 87 D HN -0.067 8.303 8.370 0.001 0.000 0.482 88 E N 0.000 120.200 120.200 0.001 0.000 2.725 88 E HA 0.000 4.350 4.350 0.001 0.000 0.291 88 E CA 0.000 56.400 56.400 0.001 0.000 0.976 88 E CB 0.000 29.701 29.700 0.001 0.000 0.812 88 E HN 0.000 8.361 8.360 0.001 0.000 0.440