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 2evn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATEPPKIVW NEGKRRFETE DHEAFIEYKM RNNGKVMDLV HTYVPSFKRG DATA SEQUENCE LGLASHLCVA AFEHASSHSI SIIPSCSYVS DTFLPRNPSW KPLIHSEVFK DATA SEQUENCE SSI 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 4.495 4.480 0.025 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 A N 1.626 124.469 122.820 0.038 0.000 2.630 2 A HA 0.322 4.673 4.320 0.051 0.000 0.290 2 A C -0.493 177.118 177.584 0.045 0.000 1.267 2 A CA -0.525 51.539 52.037 0.044 0.000 0.950 2 A CB 0.527 19.552 19.000 0.041 0.000 1.144 2 A HN 0.026 8.197 8.150 0.034 0.000 0.527 3 T N 3.176 117.755 114.554 0.042 0.000 2.978 3 T HA -0.067 4.306 4.350 0.039 0.000 0.278 3 T C -0.628 174.099 174.700 0.046 0.000 0.945 3 T CA -0.023 62.100 62.100 0.040 0.000 1.070 3 T CB -0.074 68.814 68.868 0.034 0.000 0.948 3 T HN -0.156 8.032 8.240 0.040 0.076 0.617 4 E N 8.510 128.740 120.200 0.050 0.000 2.316 4 E HA 0.342 4.734 4.350 0.070 0.000 0.275 4 E C -0.355 176.265 176.600 0.033 0.000 1.029 4 E CA -2.221 54.213 56.400 0.056 0.000 0.871 4 E CB 0.440 30.181 29.700 0.068 0.000 1.022 4 E HN -0.175 8.213 8.360 0.046 0.000 0.418 5 P HA -0.144 4.283 4.420 0.012 0.000 0.217 5 P C -1.931 175.369 177.300 0.000 0.000 1.151 5 P CA 1.629 64.733 63.100 0.008 0.000 0.849 5 P CB -1.018 30.679 31.700 -0.004 0.000 0.787 6 P HA 0.015 4.428 4.420 -0.012 0.000 0.281 6 P C -1.503 175.800 177.300 0.005 0.000 1.249 6 P CA -1.205 61.889 63.100 -0.010 0.000 0.810 6 P CB 0.834 32.517 31.700 -0.027 0.000 1.008 7 K N 1.370 121.770 120.400 0.001 0.000 2.423 7 K HA 0.222 4.556 4.320 0.023 0.000 0.234 7 K C -1.038 175.562 176.600 -0.000 0.000 1.051 7 K CA -1.430 54.864 56.287 0.013 0.000 1.021 7 K CB -0.048 32.468 32.500 0.026 0.000 1.474 7 K HN 0.247 8.491 8.250 -0.010 0.000 0.474 8 I N 3.280 123.859 120.570 0.015 0.000 2.363 8 I HA -0.092 4.244 4.170 0.014 -0.157 0.292 8 I C -0.038 176.144 176.117 0.109 0.000 1.075 8 I CA -2.182 59.138 61.300 0.033 0.000 1.333 8 I CB -1.558 36.441 38.000 -0.001 0.000 1.415 8 I HN 0.042 8.261 8.210 0.015 0.000 0.502 9 V N 7.250 127.243 119.914 0.132 0.000 2.546 9 V HA 0.113 4.366 4.120 0.222 0.000 0.284 9 V C -1.113 175.230 176.094 0.414 0.000 1.050 9 V CA -1.212 61.218 62.300 0.218 0.000 0.981 9 V CB 1.341 33.253 31.823 0.149 0.000 0.990 9 V HN 1.039 9.139 8.190 0.046 0.117 0.474 10 W N 7.982 129.416 121.300 0.224 0.000 2.335 10 W HA 0.344 5.308 4.660 0.224 -0.169 0.307 10 W C -1.310 175.213 176.519 0.007 0.000 1.117 10 W CA -2.319 55.139 57.345 0.189 0.000 1.228 10 W CB 0.834 30.450 29.460 0.260 0.000 1.240 10 W HN 0.195 8.655 8.180 0.467 0.000 0.468 11 N N 8.779 127.413 118.700 -0.110 0.000 2.589 11 N HA 0.168 4.694 4.740 -0.357 0.000 0.232 11 N C 0.319 175.433 175.510 -0.661 0.000 1.015 11 N CA -1.579 51.258 53.050 -0.355 0.000 0.931 11 N CB 0.516 38.888 38.487 -0.191 0.000 1.150 11 N HN 0.894 9.234 8.380 0.127 0.116 0.512 12 E N 6.463 126.032 120.200 -1.051 0.000 2.268 12 E HA -0.162 3.655 4.350 -0.889 0.000 0.195 12 E C 0.716 177.050 176.600 -0.444 0.000 0.995 12 E CA 1.957 57.779 56.400 -0.963 0.000 0.836 12 E CB -0.462 28.553 29.700 -1.141 0.000 0.763 12 E HN 0.469 8.220 8.360 -1.015 0.000 0.491 13 G N 0.276 108.855 108.800 -0.368 0.000 2.394 13 G HA2 -0.151 3.681 3.960 -0.213 0.000 0.215 13 G HA3 -0.151 3.676 3.960 -0.221 0.000 0.215 13 G C 0.401 175.166 174.900 -0.224 0.000 1.165 13 G CA 1.007 45.959 45.100 -0.246 0.000 0.784 13 G HN -0.390 7.754 8.290 -0.406 -0.097 0.535 14 K N -1.981 118.268 120.400 -0.252 0.000 2.404 14 K HA 0.101 4.297 4.320 -0.207 0.000 0.194 14 K C -0.149 176.279 176.600 -0.286 0.000 1.023 14 K CA -1.561 54.583 56.287 -0.240 0.000 1.094 14 K CB 0.103 32.456 32.500 -0.246 0.000 0.841 14 K HN -0.554 7.798 8.250 -0.278 -0.268 0.523 15 R N -5.767 114.536 120.500 -0.330 0.000 3.525 15 R HA -0.466 3.693 4.340 -0.308 -0.003 0.276 15 R C -2.278 173.584 176.300 -0.731 0.000 1.116 15 R CA 1.070 56.866 56.100 -0.506 0.000 0.745 15 R CB -3.026 26.926 30.300 -0.580 0.000 1.185 15 R HN -0.124 7.760 8.270 -0.313 0.198 0.454 16 R N -4.818 115.447 120.500 -0.392 0.000 2.867 16 R HA 0.915 5.152 4.340 -0.363 -0.115 0.268 16 R C -2.153 174.029 176.300 -0.196 0.000 1.014 16 R CA -2.201 53.726 56.100 -0.289 0.000 0.946 16 R CB 3.978 34.205 30.300 -0.121 0.000 1.208 16 R HN -0.207 7.797 8.270 -0.269 0.105 0.477 17 F N -0.447 119.651 119.950 0.246 0.000 2.449 17 F HA 0.945 5.866 4.527 0.247 -0.246 0.342 17 F C -0.506 175.409 175.800 0.192 0.000 1.127 17 F CA -2.413 55.713 58.000 0.211 0.000 0.975 17 F CB 2.422 41.503 39.000 0.134 0.000 1.146 17 F HN 0.898 9.187 8.300 0.169 0.112 0.444 18 E N 3.515 123.896 120.200 0.303 0.000 2.158 18 E HA 0.717 5.401 4.350 0.293 -0.158 0.271 18 E C 0.084 176.679 176.600 -0.009 0.000 0.911 18 E CA -2.032 54.472 56.400 0.175 0.000 0.767 18 E CB 2.313 32.083 29.700 0.116 0.000 1.120 18 E HN 1.148 9.571 8.360 0.303 0.119 0.405 19 T N 4.056 118.614 114.554 0.008 0.000 2.667 19 T HA -0.179 4.155 4.350 -0.026 0.000 0.305 19 T C 1.240 175.802 174.700 -0.230 0.000 1.022 19 T CA -0.080 61.987 62.100 -0.054 0.000 0.995 19 T CB 1.328 70.205 68.868 0.015 0.000 1.026 19 T HN 0.520 8.827 8.240 0.111 0.000 0.527 20 E N -1.010 119.118 120.200 -0.119 0.000 2.463 20 E HA -0.150 4.128 4.350 -0.120 0.000 0.201 20 E C -0.059 176.549 176.600 0.013 0.000 1.045 20 E CA 1.981 58.334 56.400 -0.078 0.000 0.872 20 E CB -0.471 29.222 29.700 -0.011 0.000 0.797 20 E HN 0.390 8.716 8.360 -0.057 0.000 0.538 21 D N -3.468 116.939 120.400 0.011 0.000 2.388 21 D HA -0.104 4.610 4.640 0.123 0.000 0.208 21 D C 0.044 176.490 176.300 0.243 0.000 1.035 21 D CA -0.077 53.993 54.000 0.117 0.000 0.875 21 D CB 0.950 41.808 40.800 0.097 0.000 0.984 21 D HN -0.463 7.780 8.370 -0.035 0.106 0.508 22 H N -5.401 113.744 119.070 0.126 0.000 3.906 22 H HA -0.408 4.285 4.556 0.164 -0.039 0.179 22 H C -0.959 174.499 175.328 0.217 0.000 0.941 22 H CA 2.566 58.701 56.048 0.145 0.000 1.232 22 H CB -2.235 27.574 29.762 0.078 0.000 1.037 22 H HN -0.015 8.072 8.280 -0.093 0.137 0.362 23 E N -3.137 117.254 120.200 0.319 0.000 2.250 23 E HA -0.080 4.492 4.350 0.369 0.000 0.192 23 E C -1.071 175.763 176.600 0.390 0.000 0.986 23 E CA 0.819 57.427 56.400 0.347 0.000 0.849 23 E CB 0.229 30.099 29.700 0.284 0.000 0.797 23 E HN -0.286 8.216 8.360 0.265 0.017 0.482 24 A N -1.445 121.552 122.820 0.294 0.000 2.274 24 A HA 0.153 4.636 4.320 0.123 -0.089 0.309 24 A C -2.185 175.566 177.584 0.279 0.000 1.226 24 A CA -0.616 51.536 52.037 0.193 0.000 0.853 24 A CB 0.799 19.868 19.000 0.115 0.000 1.146 24 A HN -0.409 7.890 8.150 0.249 0.000 0.518 25 F N -1.573 118.494 119.950 0.194 0.000 2.686 25 F HA 1.104 5.904 4.527 0.161 -0.176 0.311 25 F C -2.769 173.158 175.800 0.212 0.000 1.128 25 F CA -2.283 55.819 58.000 0.170 0.000 0.946 25 F CB 3.323 42.391 39.000 0.113 0.000 1.336 25 F HN -0.298 7.822 8.300 -0.300 0.000 0.457 26 I N -0.198 120.630 120.570 0.429 0.000 2.498 26 I HA 0.950 5.547 4.170 0.279 -0.260 0.290 26 I C -1.702 174.613 176.117 0.329 0.000 1.032 26 I CA -2.214 59.290 61.300 0.340 0.000 1.073 26 I CB 4.379 42.562 38.000 0.304 0.000 1.251 26 I HN 0.751 9.140 8.210 0.483 0.111 0.426 27 E N 8.738 129.104 120.200 0.276 0.000 2.232 27 E HA 0.388 4.733 4.350 -0.009 0.000 0.265 27 E C -1.739 174.958 176.600 0.162 0.000 1.001 27 E CA -2.644 53.828 56.400 0.120 0.000 0.870 27 E CB 3.933 33.691 29.700 0.096 0.000 1.175 27 E HN 0.270 8.806 8.360 0.293 0.000 0.407 28 Y N -2.947 117.337 120.300 -0.027 0.000 2.677 28 Y HA 0.954 5.698 4.550 0.003 -0.193 0.334 28 Y C -2.651 173.240 175.900 -0.016 0.000 1.196 28 Y CA -1.983 56.103 58.100 -0.023 0.000 1.059 28 Y CB 3.311 41.740 38.460 -0.051 0.000 1.315 28 Y HN 0.143 8.194 8.280 -0.381 0.000 0.455 29 K N -1.601 118.916 120.400 0.194 0.000 2.464 29 K HA 0.410 4.758 4.320 0.047 0.000 0.253 29 K C -1.933 174.782 176.600 0.191 0.000 0.933 29 K CA -1.921 54.437 56.287 0.119 0.000 0.801 29 K CB 3.350 35.878 32.500 0.046 0.000 1.271 29 K HN 0.606 8.898 8.250 0.243 0.103 0.430 30 M N 4.020 123.724 119.600 0.174 0.000 2.135 30 M HA 0.165 4.893 4.480 0.160 -0.152 0.345 30 M C -0.032 176.328 176.300 0.100 0.000 1.340 30 M CA 0.178 55.570 55.300 0.153 0.000 1.162 30 M CB -0.432 32.265 32.600 0.162 0.000 1.570 30 M HN 0.539 8.913 8.290 0.141 0.000 0.454 31 R N 2.690 123.243 120.500 0.088 0.000 2.546 31 R HA 0.092 4.470 4.340 0.063 0.000 0.266 31 R C -0.089 176.249 176.300 0.062 0.000 1.086 31 R CA -0.215 55.925 56.100 0.068 0.000 1.160 31 R CB 1.102 31.441 30.300 0.064 0.000 1.138 31 R HN 1.017 9.226 8.270 0.093 0.117 0.567 32 N N -0.376 118.356 118.700 0.054 0.000 2.740 32 N HA -0.404 4.363 4.740 0.045 0.000 0.248 32 N C -1.175 174.366 175.510 0.050 0.000 1.062 32 N CA 0.774 53.854 53.050 0.049 0.000 0.704 32 N CB -1.403 37.114 38.487 0.049 0.000 0.968 32 N HN 0.537 8.948 8.380 0.051 0.000 0.547 33 N N -4.751 113.980 118.700 0.050 0.000 2.936 33 N HA -0.282 4.487 4.740 0.047 0.000 0.236 33 N C -0.630 174.918 175.510 0.064 0.000 0.930 33 N CA 1.344 54.424 53.050 0.051 0.000 0.966 33 N CB -0.271 38.243 38.487 0.045 0.000 1.090 33 N HN 0.282 8.691 8.380 0.049 0.000 0.592 34 G N -5.400 103.443 108.800 0.072 0.000 2.147 34 G HA2 -0.213 3.807 3.960 0.100 0.000 0.128 34 G HA3 -0.213 3.803 3.960 0.095 0.000 0.128 34 G C -0.007 174.948 174.900 0.091 0.000 1.026 34 G CA 0.100 45.254 45.100 0.091 0.000 0.693 34 G HN -0.083 8.014 8.290 0.068 0.233 0.499 35 K N -1.679 118.766 120.400 0.075 0.000 2.334 35 K HA 0.266 4.631 4.320 0.075 0.000 0.195 35 K C -1.603 175.035 176.600 0.062 0.000 1.045 35 K CA -0.034 56.293 56.287 0.067 0.000 1.004 35 K CB 1.805 34.337 32.500 0.053 0.000 0.837 35 K HN 0.024 8.315 8.250 0.069 0.000 0.510 36 V N 0.417 120.368 119.914 0.063 0.000 2.483 36 V HA 0.391 4.621 4.120 0.047 -0.082 0.297 36 V C -1.823 174.310 176.094 0.064 0.000 1.027 36 V CA -1.563 60.769 62.300 0.053 0.000 0.855 36 V CB 1.858 33.706 31.823 0.042 0.000 0.995 36 V HN 0.048 8.279 8.190 0.068 0.000 0.424 37 M N 7.824 127.454 119.600 0.049 0.000 2.077 37 M HA 0.168 4.885 4.480 0.122 -0.163 0.348 37 M C -1.366 174.963 176.300 0.049 0.000 1.252 37 M CA -0.060 55.272 55.300 0.053 0.000 1.096 37 M CB 0.825 33.383 32.600 -0.070 0.000 1.568 37 M HN 1.251 9.431 8.290 0.035 0.131 0.456 38 D N 6.360 126.822 120.400 0.102 0.000 2.365 38 D HA 0.369 5.276 4.640 0.060 -0.231 0.237 38 D C -0.806 175.567 176.300 0.122 0.000 1.190 38 D CA -0.706 53.348 54.000 0.091 0.000 0.867 38 D CB 1.524 42.379 40.800 0.092 0.000 1.050 38 D HN 1.003 9.347 8.370 0.138 0.109 0.491 39 L N 7.365 128.627 121.223 0.064 0.000 2.315 39 L HA 0.060 4.625 4.340 0.164 -0.126 0.283 39 L C -1.016 175.914 176.870 0.099 0.000 1.089 39 L CA 0.082 54.962 54.840 0.067 0.000 0.833 39 L CB -0.199 41.803 42.059 -0.095 0.000 1.170 39 L HN 0.754 8.881 8.230 0.024 0.117 0.442 40 V N 5.120 125.123 119.914 0.148 0.000 2.409 40 V HA 0.313 4.517 4.120 0.139 0.000 0.291 40 V C -1.840 174.399 176.094 0.243 0.000 1.020 40 V CA -1.545 60.852 62.300 0.162 0.000 0.848 40 V CB 1.729 33.636 31.823 0.140 0.000 0.990 40 V HN 0.939 9.105 8.190 0.184 0.133 0.430 41 H N 4.633 123.755 119.070 0.086 0.000 3.779 41 H HA -0.355 4.247 4.556 0.078 0.000 0.326 41 H C -2.020 173.342 175.328 0.057 0.000 0.891 41 H CA 0.061 56.154 56.048 0.075 0.000 0.974 41 H CB 0.450 30.256 29.762 0.074 0.000 1.425 41 H HN 0.798 9.182 8.280 0.173 0.000 0.346 42 T N 5.369 119.955 114.554 0.053 0.000 2.767 42 T HA 0.282 4.812 4.350 0.103 -0.118 0.284 42 T C -1.538 173.143 174.700 -0.031 0.000 0.973 42 T CA -0.867 61.271 62.100 0.063 0.000 0.996 42 T CB 1.093 70.038 68.868 0.129 0.000 0.927 42 T HN -0.076 8.157 8.240 -0.012 0.000 0.456 43 Y N 8.221 128.401 120.300 -0.200 0.000 2.562 43 Y HA 0.200 4.595 4.550 -0.258 0.000 0.345 43 Y C -2.478 173.314 175.900 -0.181 0.000 1.045 43 Y CA -0.585 57.358 58.100 -0.261 0.000 1.028 43 Y CB 4.288 42.551 38.460 -0.329 0.000 1.297 43 Y HN -0.027 8.250 8.280 -0.006 0.000 0.463 44 V N 2.614 122.354 119.914 -0.290 0.000 2.924 44 V HA 0.314 4.453 4.120 0.031 0.000 0.300 44 V C -2.756 173.262 176.094 -0.128 0.000 1.227 44 V CA -4.158 58.078 62.300 -0.108 0.000 0.954 44 V CB 3.807 35.568 31.823 -0.103 0.000 1.055 44 V HN 0.078 7.765 8.190 -0.839 0.000 0.429 45 P HA 0.330 4.766 4.420 0.027 0.000 0.274 45 P C 0.069 177.296 177.300 -0.121 0.000 1.264 45 P CA -0.150 62.966 63.100 0.026 0.000 0.795 45 P CB 1.082 32.914 31.700 0.219 0.000 1.064 46 S N -0.433 115.081 115.700 -0.310 0.000 2.400 46 S HA -0.326 3.997 4.470 -0.245 0.000 0.232 46 S C 2.093 176.510 174.600 -0.306 0.000 1.025 46 S CA 2.734 60.714 58.200 -0.367 0.000 0.993 46 S CB -0.319 62.587 63.200 -0.489 0.000 0.808 46 S HN 0.306 8.399 8.310 -0.360 0.000 0.478 47 F N 0.580 120.520 119.950 -0.016 0.000 2.216 47 F HA -0.152 4.368 4.527 -0.012 0.000 0.300 47 F C 0.511 176.295 175.800 -0.026 0.000 1.085 47 F CA 1.842 59.834 58.000 -0.013 0.000 1.326 47 F CB -0.037 38.963 39.000 -0.000 0.000 1.027 47 F HN -0.321 7.570 8.300 -0.627 0.033 0.497 48 K N -3.862 116.610 120.400 0.120 0.000 2.972 48 K HA 0.262 4.605 4.320 0.038 0.000 0.209 48 K C 0.583 177.168 176.600 -0.026 0.000 1.128 48 K CA -1.146 55.167 56.287 0.043 0.000 1.024 48 K CB 0.399 32.927 32.500 0.048 0.000 0.754 48 K HN -0.615 7.664 8.250 0.097 0.030 0.454 49 R N -0.033 120.431 120.500 -0.060 0.000 2.113 49 R HA -0.255 3.990 4.340 -0.158 0.000 0.231 49 R C 1.604 177.858 176.300 -0.076 0.000 1.129 49 R CA 3.061 59.095 56.100 -0.110 0.000 0.915 49 R CB 0.102 30.328 30.300 -0.124 0.000 0.837 49 R HN -0.838 7.401 8.270 -0.053 0.000 0.430 50 G N -3.583 105.190 108.800 -0.046 0.000 3.814 50 G HA2 0.145 4.102 3.960 -0.005 0.000 0.293 50 G HA3 0.145 4.099 3.960 -0.010 0.000 0.293 50 G C -0.552 174.341 174.900 -0.011 0.000 1.243 50 G CA -0.452 44.638 45.100 -0.017 0.000 1.053 50 G HN 0.162 8.425 8.290 -0.044 0.000 0.562 51 L N -0.848 120.358 121.223 -0.027 0.000 2.607 51 L HA 0.193 4.524 4.340 -0.016 0.000 0.228 51 L C 0.255 177.085 176.870 -0.067 0.000 1.123 51 L CA -0.679 54.140 54.840 -0.035 0.000 0.890 51 L CB -0.023 42.014 42.059 -0.038 0.000 1.103 51 L HN -0.836 7.286 8.230 -0.036 0.086 0.468 52 G N -1.517 107.241 108.800 -0.069 0.000 2.299 52 G HA2 -0.314 3.545 3.960 -0.168 0.000 0.237 52 G HA3 -0.314 3.616 3.960 -0.049 0.000 0.237 52 G C 1.205 176.041 174.900 -0.107 0.000 1.027 52 G CA 0.650 45.690 45.100 -0.100 0.000 0.619 52 G HN -0.395 7.801 8.290 -0.049 0.065 0.513 53 L N 2.598 123.726 121.223 -0.158 0.000 2.043 53 L HA -0.371 3.811 4.340 -0.264 0.000 0.212 53 L C 1.104 177.961 176.870 -0.022 0.000 1.075 53 L CA 3.082 57.839 54.840 -0.138 0.000 0.752 53 L CB -0.800 41.198 42.059 -0.101 0.000 0.891 53 L HN -0.078 7.966 8.230 -0.141 0.102 0.432 54 A N -2.982 119.822 122.820 -0.026 0.000 1.892 54 A HA -0.335 3.994 4.320 0.014 0.000 0.218 54 A C 2.615 180.197 177.584 -0.002 0.000 1.188 54 A CA 3.009 55.054 52.037 0.013 0.000 0.631 54 A CB -1.058 17.973 19.000 0.051 0.000 0.822 54 A HN 0.573 8.698 8.150 -0.042 0.000 0.447 55 S N -1.447 114.172 115.700 -0.136 0.000 2.402 55 S HA -0.329 3.995 4.470 -0.244 0.000 0.229 55 S C 1.363 175.871 174.600 -0.154 0.000 1.021 55 S CA 3.386 61.382 58.200 -0.340 0.000 0.974 55 S CB -0.732 61.800 63.200 -1.112 0.000 0.800 55 S HN 0.142 8.359 8.310 -0.155 0.000 0.484 56 H N 2.373 121.331 119.070 -0.187 0.000 2.457 56 H HA -0.232 4.334 4.556 0.016 0.000 0.294 56 H C 2.307 177.583 175.328 -0.086 0.000 1.064 56 H CA 3.491 59.500 56.048 -0.064 0.000 1.330 56 H CB 0.162 29.903 29.762 -0.036 0.000 1.395 56 H HN -0.032 8.203 8.280 0.126 0.121 0.541 57 L N -1.316 119.937 121.223 0.050 0.000 2.056 57 L HA -0.367 3.988 4.340 0.024 0.000 0.207 57 L C 1.671 178.521 176.870 -0.034 0.000 1.078 57 L CA 3.490 58.352 54.840 0.038 0.000 0.749 57 L CB -0.545 41.576 42.059 0.104 0.000 0.901 57 L HN 0.019 8.171 8.230 0.064 0.117 0.433 58 C N -1.114 118.131 119.300 -0.093 0.000 2.429 58 C HA -0.359 3.946 4.460 -0.257 0.000 0.277 58 C C 1.898 176.566 174.990 -0.537 0.000 1.262 58 C CA 2.977 61.827 59.018 -0.280 0.000 1.733 58 C CB -1.716 25.890 27.740 -0.224 0.000 2.010 58 C HN -0.629 7.498 8.230 -0.053 0.072 0.483 59 V N 0.026 119.776 119.914 -0.274 0.000 2.490 59 V HA -0.467 3.580 4.120 -0.123 0.000 0.250 59 V C 1.295 177.145 176.094 -0.405 0.000 1.061 59 V CA 3.439 65.577 62.300 -0.270 0.000 1.064 59 V CB -1.011 30.741 31.823 -0.118 0.000 0.670 59 V HN 0.368 8.299 8.190 -0.135 0.178 0.461 60 A N -0.360 122.228 122.820 -0.387 0.000 1.933 60 A HA -0.298 3.726 4.320 -0.494 0.000 0.218 60 A C 1.572 178.756 177.584 -0.666 0.000 1.175 60 A CA 3.499 55.173 52.037 -0.605 0.000 0.628 60 A CB -0.995 17.497 19.000 -0.847 0.000 0.814 60 A HN 0.099 7.863 8.150 -0.291 0.211 0.444 61 A N -2.171 120.409 122.820 -0.401 0.000 1.968 61 A HA -0.251 4.072 4.320 0.005 0.000 0.217 61 A C 1.765 179.151 177.584 -0.330 0.000 1.169 61 A CA 2.503 54.393 52.037 -0.245 0.000 0.638 61 A CB -0.638 18.183 19.000 -0.297 0.000 0.812 61 A HN -0.666 7.169 8.150 -0.362 0.098 0.446 62 F N -1.108 118.586 119.950 -0.426 0.000 2.075 62 F HA -0.430 3.895 4.527 -0.336 0.000 0.297 62 F C 2.804 178.372 175.800 -0.387 0.000 1.113 62 F CA 2.742 60.416 58.000 -0.543 0.000 1.218 62 F CB -0.851 37.362 39.000 -1.312 0.000 0.984 62 F HN -0.359 7.451 8.300 -0.670 0.087 0.472 63 E N -0.657 119.404 120.200 -0.232 0.000 2.130 63 E HA -0.342 4.035 4.350 0.046 0.000 0.196 63 E C 2.700 179.280 176.600 -0.032 0.000 0.998 63 E CA 2.999 59.350 56.400 -0.081 0.000 0.806 63 E CB -0.687 28.938 29.700 -0.124 0.000 0.738 63 E HN 0.505 8.533 8.360 -0.369 0.110 0.459 64 H N 0.371 119.326 119.070 -0.193 0.000 2.307 64 H HA -0.193 4.269 4.556 -0.156 0.000 0.303 64 H C 1.729 176.997 175.328 -0.099 0.000 1.073 64 H CA 3.252 59.191 56.048 -0.181 0.000 1.338 64 H CB 0.312 29.925 29.762 -0.247 0.000 1.389 64 H HN -0.598 7.505 8.280 -0.087 0.125 0.503 65 A N -1.818 120.972 122.820 -0.050 0.000 1.872 65 A HA -0.292 3.992 4.320 -0.060 0.000 0.214 65 A C 2.268 179.875 177.584 0.037 0.000 1.187 65 A CA 3.118 55.141 52.037 -0.024 0.000 0.614 65 A CB -0.366 18.635 19.000 0.001 0.000 0.826 65 A HN 0.051 8.187 8.150 -0.024 0.000 0.442 66 S N 0.056 115.808 115.700 0.087 0.000 2.365 66 S HA -0.338 4.199 4.470 0.112 0.000 0.225 66 S C 2.517 177.157 174.600 0.067 0.000 1.039 66 S CA 3.509 61.781 58.200 0.120 0.000 1.033 66 S CB -0.693 62.650 63.200 0.239 0.000 0.887 66 S HN 0.603 8.870 8.310 0.101 0.104 0.447 67 S N 0.936 116.664 115.700 0.046 0.000 2.423 67 S HA -0.185 4.302 4.470 0.028 0.000 0.231 67 S C 0.383 174.995 174.600 0.020 0.000 1.014 67 S CA 1.762 59.977 58.200 0.025 0.000 0.965 67 S CB -0.039 63.168 63.200 0.013 0.000 0.785 67 S HN -0.558 7.776 8.310 0.040 0.000 0.495 68 H N -1.324 117.684 119.070 -0.104 0.000 2.529 68 H HA 0.038 4.547 4.556 -0.079 0.000 0.277 68 H C -1.119 174.178 175.328 -0.051 0.000 1.004 68 H CA -0.160 55.827 56.048 -0.101 0.000 1.167 68 H CB 0.032 29.684 29.762 -0.185 0.000 1.445 68 H HN -0.839 7.332 8.280 0.043 0.136 0.554 69 S N -3.074 112.621 115.700 -0.008 0.000 3.749 69 S HA -0.416 4.056 4.470 0.004 0.000 0.348 69 S C -0.946 173.667 174.600 0.022 0.000 1.045 69 S CA 1.291 59.482 58.200 -0.015 0.000 1.051 69 S CB -1.896 61.264 63.200 -0.067 0.000 0.898 69 S HN -0.386 7.726 8.310 0.016 0.208 0.472 70 I N -1.106 119.500 120.570 0.060 0.000 2.607 70 I HA -0.000 4.211 4.170 0.068 0.000 0.305 70 I C -0.928 175.226 176.117 0.061 0.000 0.995 70 I CA -0.938 60.405 61.300 0.071 0.000 1.148 70 I CB 2.115 40.169 38.000 0.090 0.000 1.323 70 I HN 0.171 8.301 8.210 0.065 0.119 0.461 71 S N 1.800 117.533 115.700 0.055 0.000 2.693 71 S HA 0.269 4.848 4.470 0.062 -0.073 0.276 71 S C -1.273 173.358 174.600 0.051 0.000 1.192 71 S CA -0.514 57.717 58.200 0.052 0.000 0.994 71 S CB 1.601 64.822 63.200 0.035 0.000 1.012 71 S HN 0.085 8.427 8.310 0.054 0.000 0.550 72 I N -0.538 120.066 120.570 0.056 0.000 2.894 72 I HA 0.480 4.835 4.170 0.024 -0.171 0.302 72 I C -1.927 174.198 176.117 0.013 0.000 1.188 72 I CA -0.806 60.525 61.300 0.051 0.000 1.014 72 I CB 4.881 42.958 38.000 0.128 0.000 1.242 72 I HN 0.773 8.908 8.210 0.051 0.106 0.430 73 I N 2.207 122.779 120.570 0.003 0.000 2.497 73 I HA 0.508 4.640 4.170 -0.064 0.000 0.284 73 I C -3.095 173.044 176.117 0.037 0.000 1.060 73 I CA -3.886 57.406 61.300 -0.014 0.000 1.071 73 I CB 3.099 41.089 38.000 -0.017 0.000 1.216 73 I HN 1.082 9.179 8.210 0.011 0.119 0.442 74 P HA 0.524 5.084 4.420 0.015 -0.131 0.291 74 P C -0.842 176.520 177.300 0.103 0.000 1.378 74 P CA -1.218 61.920 63.100 0.062 0.000 0.853 74 P CB -0.101 31.648 31.700 0.082 0.000 1.002 75 S N 3.866 119.622 115.700 0.093 0.000 2.489 75 S HA -0.108 4.426 4.470 0.107 0.000 0.228 75 S C 1.178 175.839 174.600 0.101 0.000 0.995 75 S CA 1.304 59.563 58.200 0.100 0.000 0.934 75 S CB 0.452 63.709 63.200 0.095 0.000 0.771 75 S HN 0.785 9.052 8.310 0.081 0.092 0.522 76 C N 1.549 120.906 119.300 0.095 0.000 2.514 76 C HA -0.108 4.428 4.460 0.126 0.000 0.289 76 C C 0.510 175.576 174.990 0.127 0.000 1.458 76 C CA 0.709 59.792 59.018 0.109 0.000 1.669 76 C CB -1.220 26.560 27.740 0.066 0.000 1.613 76 C HN -0.475 7.762 8.230 0.077 0.039 0.594 77 S N 0.524 116.300 115.700 0.128 0.000 2.512 77 S HA -0.311 4.283 4.470 0.134 -0.044 0.253 77 S C 0.898 175.574 174.600 0.126 0.000 0.984 77 S CA 2.474 60.755 58.200 0.134 0.000 0.962 77 S CB -1.068 62.224 63.200 0.154 0.000 0.747 77 S HN -0.093 8.121 8.310 0.123 0.170 0.525 78 Y N 3.288 123.618 120.300 0.049 0.000 2.128 78 Y HA -0.380 4.194 4.550 0.041 0.000 0.284 78 Y C 0.478 176.416 175.900 0.064 0.000 1.154 78 Y CA 2.648 60.769 58.100 0.034 0.000 1.149 78 Y CB -0.516 37.935 38.460 -0.015 0.000 0.976 78 Y HN -0.410 7.970 8.280 0.263 0.058 0.505 79 V N -0.525 118.980 119.914 -0.683 0.000 2.261 79 V HA -0.477 3.080 4.120 -0.938 0.000 0.246 79 V C 2.277 178.329 176.094 -0.070 0.000 1.047 79 V CA 3.625 65.588 62.300 -0.562 0.000 1.015 79 V CB -1.055 30.612 31.823 -0.260 0.000 0.642 79 V HN 0.574 8.515 8.190 -0.265 0.090 0.446 80 S N -0.592 115.140 115.700 0.053 0.000 2.383 80 S HA -0.361 4.259 4.470 0.249 0.000 0.229 80 S C 1.700 176.377 174.600 0.127 0.000 1.030 80 S CA 3.712 62.013 58.200 0.168 0.000 1.002 80 S CB -0.345 62.973 63.200 0.198 0.000 0.829 80 S HN -0.631 7.628 8.310 0.030 0.069 0.467 81 D N -0.051 120.402 120.400 0.088 0.000 2.084 81 D HA -0.188 4.513 4.640 0.103 0.000 0.196 81 D C 1.098 177.441 176.300 0.073 0.000 0.985 81 D CA 2.779 56.832 54.000 0.088 0.000 0.826 81 D CB 0.284 41.139 40.800 0.092 0.000 0.978 81 D HN 0.144 8.420 8.370 0.062 0.132 0.456 82 T N -2.316 112.270 114.554 0.053 0.000 2.901 82 T HA -0.039 4.355 4.350 0.073 0.000 0.252 82 T C 1.393 176.177 174.700 0.140 0.000 1.035 82 T CA 2.569 64.715 62.100 0.077 0.000 1.142 82 T CB 0.942 69.849 68.868 0.065 0.000 0.869 82 T HN -0.727 7.514 8.240 0.002 0.000 0.442 83 F N 1.545 121.462 119.950 -0.055 0.000 2.206 83 F HA -0.083 4.443 4.527 -0.002 0.000 0.298 83 F C 1.113 176.940 175.800 0.045 0.000 1.090 83 F CA 2.514 60.509 58.000 -0.009 0.000 1.323 83 F CB 0.219 39.203 39.000 -0.027 0.000 1.028 83 F HN 0.418 8.718 8.300 0.166 0.100 0.492 84 L N -1.066 120.226 121.223 0.115 0.000 2.093 84 L HA -0.128 4.342 4.340 0.013 -0.123 0.208 84 L C -1.206 175.631 176.870 -0.055 0.000 1.085 84 L CA 4.274 59.136 54.840 0.038 0.000 0.755 84 L CB -2.390 39.740 42.059 0.118 0.000 0.904 84 L HN -0.817 7.524 8.230 0.185 0.000 0.435 85 P HA -0.191 4.196 4.420 -0.055 0.000 0.220 85 P C 0.871 178.117 177.300 -0.089 0.000 1.148 85 P CA 1.921 64.993 63.100 -0.046 0.000 0.803 85 P CB -0.286 31.410 31.700 -0.008 0.000 0.782 86 R N -2.698 117.733 120.500 -0.115 0.000 2.073 86 R HA -0.193 4.085 4.340 -0.104 0.000 0.229 86 R C 0.377 176.517 176.300 -0.266 0.000 1.120 86 R CA 1.757 57.757 56.100 -0.167 0.000 0.967 86 R CB 0.638 30.840 30.300 -0.164 0.000 0.862 86 R HN -0.556 7.535 8.270 -0.085 0.129 0.436 87 N N -3.330 115.146 118.700 -0.372 0.000 2.664 87 N HA 0.359 4.907 4.740 -0.320 0.000 0.257 87 N C -1.843 173.437 175.510 -0.383 0.000 1.108 87 N CA -2.727 50.094 53.050 -0.382 0.000 0.822 87 N CB 1.168 39.392 38.487 -0.439 0.000 1.199 87 N HN -0.154 7.917 8.380 -0.391 0.075 0.529 88 P HA 0.244 4.606 4.420 -0.245 -0.090 0.254 88 P C -0.636 176.380 177.300 -0.473 0.000 1.631 88 P CA -0.551 62.361 63.100 -0.313 0.000 0.861 88 P CB -1.081 30.492 31.700 -0.212 0.000 1.663 89 S N 0.433 115.619 115.700 -0.858 0.000 2.528 89 S HA -0.040 3.998 4.470 -0.721 0.000 0.219 89 S C -0.300 173.632 174.600 -1.113 0.000 0.985 89 S CA 2.565 60.084 58.200 -1.135 0.000 0.914 89 S CB -0.000 62.216 63.200 -1.640 0.000 0.776 89 S HN 0.126 7.745 8.310 -0.972 0.107 0.526 90 W N -2.204 118.841 121.300 -0.425 0.000 2.991 90 W HA 0.307 4.702 4.660 -0.441 0.000 0.391 90 W C -0.404 175.901 176.519 -0.356 0.000 1.054 90 W CA -1.646 55.353 57.345 -0.577 0.000 1.856 90 W CB -0.062 28.527 29.460 -1.451 0.000 1.132 90 W HN -0.433 7.242 8.180 -0.732 0.066 0.601 91 K N 1.216 121.535 120.400 -0.135 0.000 2.032 91 K HA -0.238 4.069 4.320 -0.022 0.000 0.209 91 K C -0.051 176.531 176.600 -0.030 0.000 1.048 91 K CA 4.826 61.075 56.287 -0.065 0.000 0.927 91 K CB -2.015 30.431 32.500 -0.089 0.000 0.712 91 K HN -0.611 7.430 8.250 -0.238 0.066 0.441 92 P HA -0.086 4.322 4.420 -0.019 0.000 0.229 92 P C -0.428 176.883 177.300 0.019 0.000 1.150 92 P CA 1.649 64.737 63.100 -0.019 0.000 0.765 92 P CB -0.283 31.394 31.700 -0.038 0.000 0.783 93 L N -5.650 115.603 121.223 0.049 0.000 2.269 93 L HA 0.128 4.515 4.340 0.078 0.000 0.200 93 L C 1.063 177.979 176.870 0.077 0.000 1.069 93 L CA 0.970 55.866 54.840 0.094 0.000 0.804 93 L CB 1.135 43.306 42.059 0.187 0.000 0.987 93 L HN -0.707 7.335 8.230 0.036 0.210 0.468 94 I N -5.777 114.839 120.570 0.077 0.000 4.216 94 I HA 0.438 4.805 4.170 -0.041 -0.221 0.234 94 I C 0.119 176.236 176.117 0.001 0.000 1.279 94 I CA -2.358 58.954 61.300 0.021 0.000 1.321 94 I CB 1.395 39.464 38.000 0.114 0.000 1.449 94 I HN -0.676 7.581 8.210 0.077 0.000 0.506 95 H N -1.326 117.783 119.070 0.065 0.000 2.253 95 H HA -0.092 4.451 4.556 -0.021 0.000 0.299 95 H C 0.034 175.356 175.328 -0.011 0.000 1.064 95 H CA 2.553 58.602 56.048 0.001 0.000 1.264 95 H CB 0.819 30.565 29.762 -0.026 0.000 1.371 95 H HN 0.260 8.439 8.280 -0.167 0.000 0.493 96 S N -5.574 110.220 115.700 0.158 0.000 6.009 96 S HA -0.025 4.466 4.470 0.037 0.000 0.104 96 S C -1.556 173.092 174.600 0.080 0.000 1.171 96 S CA 0.813 59.053 58.200 0.067 0.000 1.364 96 S CB 0.369 63.581 63.200 0.020 0.000 1.747 96 S HN -0.385 8.059 8.310 0.223 0.000 0.498 97 E N -0.773 119.492 120.200 0.108 0.000 2.957 97 E HA 0.283 4.706 4.350 0.121 0.000 0.169 97 E C 0.194 176.905 176.600 0.186 0.000 0.757 97 E CA -1.528 54.945 56.400 0.122 0.000 1.082 97 E CB 2.110 31.857 29.700 0.078 0.000 1.896 97 E HN -0.948 7.475 8.360 0.106 0.000 0.365 98 V N 0.376 120.398 119.914 0.180 0.000 2.332 98 V HA -0.325 3.924 4.120 0.214 0.000 0.248 98 V C -0.687 175.617 176.094 0.349 0.000 1.055 98 V CA 3.064 65.498 62.300 0.224 0.000 1.038 98 V CB 0.358 32.289 31.823 0.179 0.000 0.651 98 V HN 0.356 8.632 8.190 0.143 0.000 0.450 99 F N -7.426 112.582 119.950 0.097 0.000 2.531 99 F HA 0.072 4.652 4.527 0.088 0.000 0.410 99 F C -2.363 173.401 175.800 -0.060 0.000 0.829 99 F CA -0.370 57.646 58.000 0.026 0.000 0.913 99 F CB 1.228 40.227 39.000 -0.001 0.000 1.106 99 F HN -0.129 8.299 8.300 0.234 0.012 0.594 100 K N -0.781 119.599 120.400 -0.033 0.000 2.143 100 K HA -0.088 4.083 4.320 -0.249 0.000 0.239 100 K C -0.040 176.480 176.600 -0.135 0.000 1.048 100 K CA -0.416 55.797 56.287 -0.124 0.000 0.867 100 K CB 0.331 32.833 32.500 0.003 0.000 1.088 100 K HN -0.536 7.794 8.250 0.132 0.000 0.510 101 S N -2.980 112.651 115.700 -0.115 0.000 3.635 101 S HA -0.303 4.122 4.470 -0.075 0.000 0.328 101 S C -1.376 173.154 174.600 -0.116 0.000 1.135 101 S CA 0.944 59.092 58.200 -0.087 0.000 0.942 101 S CB -0.890 62.282 63.200 -0.046 0.000 0.930 101 S HN 0.217 8.466 8.310 -0.102 0.000 0.512 102 S N -1.604 113.970 115.700 -0.210 0.000 2.672 102 S HA 0.172 4.562 4.470 -0.133 0.000 0.271 102 S C -0.826 173.601 174.600 -0.287 0.000 1.171 102 S CA -0.795 57.260 58.200 -0.243 0.000 0.817 102 S CB 0.874 63.856 63.200 -0.363 0.000 1.150 102 S HN -0.727 7.420 8.310 -0.245 0.016 0.478 103 I N 0.000 120.429 120.570 -0.236 0.000 2.984 103 I HA 0.000 4.081 4.170 -0.148 0.000 0.288 103 I CA 0.000 61.192 61.300 -0.179 0.000 1.566 103 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 103 I HN 0.000 8.103 8.210 -0.178 0.000 0.494