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 2rgf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALPLYNQQVG DCCIIRVSLD VDNGNMYKSI LVTSQDKAPA VIRKAMDKHN DATA SEQUENCE LEEEEPEDYE LLQILSDDRK LKIPENANVF YAMNSTANYD FVLKKRT 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 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 L N -0.051 121.168 121.223 -0.006 0.000 2.424 2 L HA 0.568 4.900 4.340 -0.013 0.000 0.258 2 L C -2.546 174.320 176.870 -0.006 0.000 0.995 2 L CA -1.177 53.657 54.840 -0.011 0.000 0.821 2 L CB -0.028 42.021 42.059 -0.018 0.000 1.383 2 L HN -0.346 7.882 8.230 -0.003 0.000 0.410 3 P HA 0.149 4.572 4.420 0.004 0.000 0.289 3 P C -1.114 176.191 177.300 0.008 0.000 1.299 3 P CA -0.732 62.367 63.100 -0.001 0.000 0.766 3 P CB 0.556 32.252 31.700 -0.005 0.000 1.226 4 L N -4.393 116.845 121.223 0.025 0.000 2.474 4 L HA 0.017 4.395 4.340 0.063 0.000 0.259 4 L C -0.510 176.406 176.870 0.076 0.000 1.232 4 L CA 0.109 54.984 54.840 0.058 0.000 0.821 4 L CB 0.178 42.274 42.059 0.062 0.000 1.108 4 L HN -0.303 7.939 8.230 0.022 0.000 0.495 5 Y N 0.954 121.256 120.300 0.003 0.000 2.834 5 Y HA -0.265 4.288 4.550 0.005 0.000 0.355 5 Y C -0.659 175.246 175.900 0.010 0.000 1.287 5 Y CA 1.774 59.877 58.100 0.006 0.000 1.647 5 Y CB -0.121 38.343 38.460 0.007 0.000 1.221 5 Y HN -0.032 8.388 8.280 0.232 0.000 0.519 6 N N 4.501 123.136 118.700 -0.107 0.000 3.013 6 N HA 0.038 4.824 4.740 0.077 0.000 0.250 6 N C -0.842 174.606 175.510 -0.104 0.000 0.997 6 N CA 0.284 53.316 53.050 -0.029 0.000 1.052 6 N CB 1.806 40.279 38.487 -0.023 0.000 1.663 6 N HN 0.173 8.378 8.380 -0.293 0.000 0.641 7 Q N -0.041 119.646 119.800 -0.188 0.000 2.454 7 Q HA 0.185 4.460 4.340 -0.109 0.000 0.255 7 Q C -1.564 174.290 176.000 -0.244 0.000 1.034 7 Q CA -0.524 55.184 55.803 -0.158 0.000 0.736 7 Q CB 0.298 28.986 28.738 -0.083 0.000 1.210 7 Q HN 0.087 8.238 8.270 -0.198 0.000 0.500 8 Q N 4.478 124.090 119.800 -0.313 0.000 2.381 8 Q HA 0.226 4.422 4.340 -0.240 0.000 0.263 8 Q C -1.397 174.555 176.000 -0.081 0.000 1.030 8 Q CA -0.254 55.381 55.803 -0.280 0.000 0.772 8 Q CB 0.669 29.089 28.738 -0.530 0.000 1.232 8 Q HN 0.369 8.478 8.270 -0.267 0.000 0.476 9 V N 5.106 124.987 119.914 -0.055 0.000 2.462 9 V HA 0.209 4.337 4.120 0.012 0.000 0.288 9 V C -0.850 175.237 176.094 -0.011 0.000 1.020 9 V CA -0.000 62.292 62.300 -0.012 0.000 0.857 9 V CB 0.628 32.445 31.823 -0.010 0.000 1.013 9 V HN 0.411 8.556 8.190 -0.075 0.000 0.431 10 G N 6.728 115.529 108.800 0.001 0.000 2.704 10 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.118 10 G HA3 -0.006 3.949 3.960 -0.009 0.000 0.118 10 G C -1.900 173.001 174.900 0.001 0.000 1.197 10 G CA 0.797 45.896 45.100 -0.003 0.000 1.152 10 G HN 0.105 8.404 8.290 0.015 0.000 0.571 11 D N 1.413 121.809 120.400 -0.006 0.000 3.058 11 D HA 0.444 5.077 4.640 -0.012 0.000 0.272 11 D C -1.321 174.967 176.300 -0.019 0.000 1.350 11 D CA -0.427 53.565 54.000 -0.013 0.000 0.863 11 D CB 0.021 40.812 40.800 -0.016 0.000 1.064 11 D HN 0.075 8.441 8.370 -0.008 0.000 0.488 12 C N -4.984 114.311 119.300 -0.008 0.000 3.259 12 C HA 0.250 4.661 4.460 -0.044 0.022 0.344 12 C C -2.512 172.492 174.990 0.023 0.000 1.401 12 C CA -1.783 57.228 59.018 -0.011 0.000 1.219 12 C CB 2.648 30.386 27.740 -0.002 0.000 1.521 12 C HN -0.502 7.658 8.230 0.006 0.074 0.455 13 C N -2.273 117.030 119.300 0.005 0.000 3.251 13 C HA 0.585 5.328 4.460 0.126 -0.207 0.376 13 C C -1.974 172.958 174.990 -0.096 0.000 1.791 13 C CA -1.924 57.104 59.018 0.017 0.000 1.163 13 C CB 3.647 31.406 27.740 0.032 0.000 2.128 13 C HN 0.766 8.859 8.230 -0.032 0.117 0.429 14 I N -2.338 118.056 120.570 -0.293 0.000 3.108 14 I HA 0.594 4.632 4.170 -0.221 0.000 0.312 14 I C -1.919 173.792 176.117 -0.676 0.000 1.095 14 I CA -1.931 59.148 61.300 -0.368 0.000 1.000 14 I CB 3.348 41.121 38.000 -0.378 0.000 1.229 14 I HN 0.072 8.081 8.210 -0.336 0.000 0.454 15 I N -1.384 119.005 120.570 -0.302 0.000 2.918 15 I HA 0.241 4.318 4.170 -0.154 0.000 0.301 15 I C -2.218 173.975 176.117 0.126 0.000 1.312 15 I CA -1.343 59.913 61.300 -0.072 0.000 1.007 15 I CB 5.152 43.232 38.000 0.134 0.000 1.281 15 I HN 0.007 8.113 8.210 -0.173 0.000 0.440 16 R N 5.150 125.817 120.500 0.279 0.000 2.443 16 R HA 0.399 4.964 4.340 0.174 -0.120 0.287 16 R C -1.791 174.677 176.300 0.279 0.000 1.425 16 R CA -1.019 55.219 56.100 0.229 0.000 1.300 16 R CB 1.334 31.687 30.300 0.088 0.000 1.129 16 R HN 0.397 8.930 8.270 0.439 0.000 0.577 17 V N 5.777 125.748 119.914 0.096 0.000 2.881 17 V HA 0.683 4.300 4.120 -1.268 -0.258 0.303 17 V C -1.732 174.197 176.094 -0.274 0.000 1.070 17 V CA -1.549 60.463 62.300 -0.479 0.000 1.074 17 V CB 3.068 34.667 31.823 -0.373 0.000 1.012 17 V HN 0.638 8.937 8.190 0.181 0.000 0.482 18 S N 5.351 120.666 115.700 -0.642 0.000 2.649 18 S HA 0.218 4.396 4.470 -0.487 0.000 0.274 18 S C -1.813 172.448 174.600 -0.566 0.000 1.176 18 S CA -1.204 56.578 58.200 -0.698 0.000 0.988 18 S CB 1.758 64.171 63.200 -1.312 0.000 1.071 18 S HN -0.158 7.618 8.310 -0.889 0.000 0.478 19 L N 5.927 126.830 121.223 -0.534 0.000 2.326 19 L HA 0.245 4.644 4.340 -0.291 -0.233 0.278 19 L C -0.494 176.250 176.870 -0.210 0.000 1.092 19 L CA 0.445 55.071 54.840 -0.358 0.000 0.810 19 L CB 1.851 43.681 42.059 -0.382 0.000 1.153 19 L HN 0.362 8.273 8.230 -0.532 0.000 0.439 20 D N 4.577 124.892 120.400 -0.141 0.000 2.978 20 D HA 0.233 4.817 4.640 -0.094 0.000 0.268 20 D C -1.654 174.599 176.300 -0.079 0.000 1.252 20 D CA 0.342 54.280 54.000 -0.104 0.000 0.771 20 D CB 0.066 40.800 40.800 -0.110 0.000 1.361 20 D HN 0.207 8.506 8.370 -0.119 0.000 0.558 21 V N 0.521 120.390 119.914 -0.075 0.000 5.573 21 V HA 0.065 4.141 4.120 -0.072 0.000 0.108 21 V C -0.831 175.220 176.094 -0.071 0.000 1.080 21 V CA 1.148 63.398 62.300 -0.083 0.000 1.086 21 V CB 0.963 32.709 31.823 -0.129 0.000 1.574 21 V HN -0.191 7.958 8.190 -0.068 0.000 0.634 22 D N -0.659 119.695 120.400 -0.077 0.000 2.392 22 D HA -0.009 4.602 4.640 -0.048 0.000 0.206 22 D C -0.769 175.517 176.300 -0.024 0.000 1.046 22 D CA 0.838 54.806 54.000 -0.053 0.000 0.865 22 D CB 0.759 41.518 40.800 -0.067 0.000 0.969 22 D HN 0.203 8.516 8.370 -0.095 0.000 0.509 23 N N -0.915 117.776 118.700 -0.015 0.000 2.540 23 N HA 0.136 4.879 4.740 0.005 0.000 0.275 23 N C -0.767 174.737 175.510 -0.010 0.000 1.053 23 N CA -0.202 52.851 53.050 0.004 0.000 0.876 23 N CB 0.833 39.342 38.487 0.037 0.000 1.284 23 N HN -0.473 7.892 8.380 -0.026 0.000 0.518 24 G N 1.922 110.716 108.800 -0.010 0.000 2.916 24 G HA2 -0.136 3.802 3.960 -0.037 0.000 0.280 24 G HA3 -0.136 3.815 3.960 -0.016 0.000 0.280 24 G C -0.959 173.942 174.900 0.002 0.000 0.758 24 G CA -0.141 44.949 45.100 -0.017 0.000 1.993 24 G HN 0.313 8.599 8.290 -0.006 0.000 0.564 25 N N 3.620 122.329 118.700 0.016 0.000 2.472 25 N HA 0.091 4.866 4.740 0.058 0.000 0.289 25 N C -0.288 175.265 175.510 0.071 0.000 1.156 25 N CA -0.656 52.442 53.050 0.081 0.000 0.940 25 N CB 1.838 40.468 38.487 0.238 0.000 1.200 25 N HN -0.292 8.042 8.380 -0.015 0.037 0.511 26 M N 1.571 121.213 119.600 0.070 0.000 2.163 26 M HA 0.058 4.557 4.480 0.032 0.000 0.305 26 M C -0.297 176.060 176.300 0.095 0.000 1.166 26 M CA -0.612 54.722 55.300 0.056 0.000 1.132 26 M CB 0.726 33.353 32.600 0.046 0.000 1.413 26 M HN 0.073 8.394 8.290 0.053 0.000 0.478 27 Y N -0.057 120.267 120.300 0.041 0.000 2.597 27 Y HA -0.088 4.644 4.550 0.073 -0.138 0.336 27 Y C 0.579 176.467 175.900 -0.019 0.000 1.216 27 Y CA 1.551 59.671 58.100 0.033 0.000 1.463 27 Y CB 0.551 39.014 38.460 0.004 0.000 1.303 27 Y HN 0.114 8.529 8.280 0.224 0.000 0.576 28 K N 4.437 124.970 120.400 0.222 0.000 2.501 28 K HA 0.296 4.617 4.320 0.001 0.000 0.252 28 K C -2.038 174.626 176.600 0.105 0.000 0.934 28 K CA -2.005 54.304 56.287 0.037 0.000 0.797 28 K CB 3.909 36.253 32.500 -0.260 0.000 1.270 28 K HN 0.844 9.196 8.250 0.344 0.105 0.431 29 S N 2.093 117.823 115.700 0.050 0.000 2.537 29 S HA 0.358 5.058 4.470 0.084 -0.179 0.275 29 S C -0.159 174.470 174.600 0.049 0.000 1.272 29 S CA -1.157 57.072 58.200 0.048 0.000 1.050 29 S CB 0.814 64.012 63.200 -0.003 0.000 0.961 29 S HN 0.130 8.449 8.310 0.014 0.000 0.496 30 I N 5.706 126.321 120.570 0.076 0.000 2.689 30 I HA 0.219 4.420 4.170 0.052 0.000 0.299 30 I C -1.482 174.649 176.117 0.024 0.000 1.059 30 I CA -2.418 58.928 61.300 0.076 0.000 1.055 30 I CB 2.937 41.034 38.000 0.163 0.000 1.243 30 I HN 0.832 8.955 8.210 0.091 0.142 0.425 31 L N 3.644 124.873 121.223 0.011 0.000 2.417 31 L HA 0.001 4.317 4.340 -0.040 0.000 0.268 31 L C -0.590 176.265 176.870 -0.025 0.000 1.158 31 L CA 0.541 55.371 54.840 -0.017 0.000 0.819 31 L CB 1.113 43.168 42.059 -0.007 0.000 1.112 31 L HN 0.323 8.565 8.230 0.021 0.000 0.458 32 V N 2.007 121.882 119.914 -0.066 0.000 2.769 32 V HA 0.808 5.037 4.120 -0.099 -0.169 0.312 32 V C 0.067 176.085 176.094 -0.127 0.000 1.061 32 V CA -2.122 60.110 62.300 -0.112 0.000 0.931 32 V CB 3.100 34.840 31.823 -0.139 0.000 1.010 32 V HN 0.787 8.853 8.190 -0.070 0.082 0.433 33 T N 0.529 114.967 114.554 -0.194 0.000 2.937 33 T HA 0.610 4.906 4.350 -0.091 0.000 0.283 33 T C 1.349 175.947 174.700 -0.169 0.000 1.012 33 T CA -2.526 59.488 62.100 -0.143 0.000 0.997 33 T CB 2.473 71.271 68.868 -0.115 0.000 1.136 33 T HN 0.337 8.724 8.240 -0.288 -0.320 0.551 34 S N 1.400 117.039 115.700 -0.101 0.000 2.356 34 S HA -0.325 4.107 4.470 -0.064 0.000 0.223 34 S C 0.592 175.134 174.600 -0.098 0.000 1.032 34 S CA 2.836 60.990 58.200 -0.077 0.000 1.005 34 S CB -0.218 62.957 63.200 -0.041 0.000 0.867 34 S HN 0.125 8.390 8.310 -0.075 0.000 0.449 35 Q N -0.189 119.553 119.800 -0.096 0.000 2.640 35 Q HA 0.133 4.433 4.340 -0.067 0.000 0.389 35 Q C -1.350 174.581 176.000 -0.115 0.000 1.012 35 Q CA -0.839 54.916 55.803 -0.080 0.000 1.060 35 Q CB -0.188 28.527 28.738 -0.038 0.000 1.332 35 Q HN -0.088 8.131 8.270 -0.086 0.000 0.418 36 D N 0.987 121.230 120.400 -0.261 0.000 2.399 36 D HA -0.109 4.424 4.640 -0.178 0.000 0.241 36 D C -1.504 174.762 176.300 -0.057 0.000 1.133 36 D CA 1.417 55.224 54.000 -0.321 0.000 0.890 36 D CB 1.302 41.546 40.800 -0.926 0.000 1.201 36 D HN -0.741 7.356 8.370 -0.343 0.067 0.432 37 K N 1.628 122.080 120.400 0.088 0.000 2.433 37 K HA 0.301 4.757 4.320 0.227 0.000 0.252 37 K C 0.173 176.862 176.600 0.149 0.000 1.015 37 K CA -1.636 54.745 56.287 0.156 0.000 0.860 37 K CB 3.054 35.597 32.500 0.072 0.000 1.359 37 K HN -0.122 8.156 8.250 0.045 0.000 0.452 38 A N 1.189 124.057 122.820 0.080 0.000 1.881 38 A HA -0.169 4.096 4.320 -0.091 0.000 0.219 38 A C -0.858 176.720 177.584 -0.010 0.000 1.215 38 A CA 4.700 56.730 52.037 -0.011 0.000 0.648 38 A CB -2.485 16.507 19.000 -0.013 0.000 0.832 38 A HN 0.670 8.874 8.150 0.089 0.000 0.455 39 P HA -0.294 4.128 4.420 0.004 0.000 0.216 39 P C 1.202 178.506 177.300 0.006 0.000 1.153 39 P CA 2.791 65.896 63.100 0.008 0.000 0.858 39 P CB -0.781 30.928 31.700 0.014 0.000 0.789 40 A N -2.643 120.190 122.820 0.021 0.000 1.929 40 A HA -0.191 4.136 4.320 0.012 0.000 0.216 40 A C 2.356 179.958 177.584 0.029 0.000 1.176 40 A CA 2.913 54.964 52.037 0.023 0.000 0.628 40 A CB -0.813 18.200 19.000 0.022 0.000 0.816 40 A HN -0.490 7.585 8.150 0.033 0.095 0.444 41 V N 0.424 120.356 119.914 0.030 0.000 2.233 41 V HA -0.409 3.729 4.120 0.030 0.000 0.247 41 V C 2.499 178.574 176.094 -0.032 0.000 1.050 41 V CA 3.653 65.928 62.300 -0.040 0.000 1.010 41 V CB -0.644 31.004 31.823 -0.292 0.000 0.637 41 V HN 0.005 8.136 8.190 0.047 0.087 0.444 42 I N -1.525 119.011 120.570 -0.056 0.000 2.315 42 I HA -0.533 3.593 4.170 -0.074 0.000 0.248 42 I C 1.806 177.882 176.117 -0.069 0.000 1.117 42 I CA 4.478 65.735 61.300 -0.073 0.000 1.404 42 I CB -0.524 37.432 38.000 -0.074 0.000 1.071 42 I HN -0.011 8.158 8.210 -0.067 0.000 0.419 43 R N 0.562 121.043 120.500 -0.032 0.000 2.070 43 R HA -0.290 4.031 4.340 -0.032 0.000 0.232 43 R C 2.145 178.441 176.300 -0.006 0.000 1.138 43 R CA 2.741 58.829 56.100 -0.020 0.000 0.936 43 R CB -0.552 29.744 30.300 -0.006 0.000 0.839 43 R HN -0.101 8.156 8.270 -0.021 0.000 0.429 44 K N -0.918 119.490 120.400 0.014 0.000 2.097 44 K HA -0.215 4.309 4.320 0.021 -0.192 0.206 44 K C 2.410 179.043 176.600 0.054 0.000 1.049 44 K CA 3.174 59.481 56.287 0.032 0.000 0.933 44 K CB -0.051 32.476 32.500 0.046 0.000 0.717 44 K HN 0.236 8.380 8.250 0.016 0.115 0.442 45 A N -0.578 122.286 122.820 0.075 0.000 1.898 45 A HA -0.178 4.244 4.320 0.170 0.000 0.216 45 A C 2.072 179.690 177.584 0.056 0.000 1.181 45 A CA 3.093 55.199 52.037 0.115 0.000 0.620 45 A CB -0.757 18.340 19.000 0.162 0.000 0.819 45 A HN 0.140 8.211 8.150 0.060 0.115 0.442 46 M N -2.498 117.079 119.600 -0.038 0.000 2.159 46 M HA -0.315 4.223 4.480 -0.074 -0.103 0.263 46 M C 1.113 177.413 176.300 0.001 0.000 1.063 46 M CA 3.348 58.613 55.300 -0.058 0.000 1.110 46 M CB -0.093 32.444 32.600 -0.104 0.000 1.374 46 M HN 0.222 8.369 8.290 -0.056 0.110 0.411 47 D N -0.227 120.175 120.400 0.003 0.000 2.104 47 D HA -0.240 4.595 4.640 -0.001 -0.195 0.194 47 D C 3.118 179.416 176.300 -0.003 0.000 0.994 47 D CA 2.983 56.984 54.000 0.002 0.000 0.830 47 D CB -0.607 40.194 40.800 0.003 0.000 0.959 47 D HN -0.314 8.045 8.370 0.002 0.012 0.452 48 K N -1.344 119.057 120.400 0.003 0.000 2.103 48 K HA -0.132 4.154 4.320 -0.057 0.000 0.204 48 K C 2.151 178.675 176.600 -0.126 0.000 1.052 48 K CA 1.118 57.374 56.287 -0.051 0.000 0.945 48 K CB 0.362 32.838 32.500 -0.040 0.000 0.722 48 K HN -0.721 7.545 8.250 0.027 0.000 0.443 49 H N -0.424 118.620 119.070 -0.044 0.000 2.638 49 H HA 0.180 4.712 4.556 -0.039 0.000 0.293 49 H C -1.041 174.261 175.328 -0.043 0.000 1.316 49 H CA -0.616 55.401 56.048 -0.051 0.000 1.099 49 H CB -1.206 28.507 29.762 -0.082 0.000 1.515 49 H HN -0.025 8.141 8.280 0.112 0.181 0.505 50 N N 1.795 120.513 118.700 0.029 0.000 3.210 50 N HA -0.075 4.725 4.740 0.026 -0.044 0.314 50 N C -1.114 174.410 175.510 0.025 0.000 1.291 50 N CA 0.661 53.724 53.050 0.021 0.000 1.202 50 N CB -0.548 37.940 38.487 0.002 0.000 1.475 50 N HN -0.445 7.845 8.380 -0.012 0.082 0.554 51 L N -0.011 121.241 121.223 0.049 0.000 2.480 51 L HA 0.215 4.573 4.340 0.030 0.000 0.253 51 L C -1.038 175.865 176.870 0.055 0.000 1.324 51 L CA -0.340 54.527 54.840 0.045 0.000 0.916 51 L CB 0.320 42.406 42.059 0.046 0.000 1.160 51 L HN -0.160 8.128 8.230 0.075 -0.013 0.503 52 E N -3.123 117.105 120.200 0.047 0.000 2.971 52 E HA -0.393 3.985 4.350 0.045 0.000 0.278 52 E C -0.696 175.953 176.600 0.083 0.000 1.009 52 E CA 1.677 58.108 56.400 0.052 0.000 0.862 52 E CB -1.327 28.398 29.700 0.042 0.000 1.436 52 E HN 0.459 8.841 8.360 0.038 0.000 0.434 53 E N -4.274 115.977 120.200 0.085 0.000 4.044 53 E HA 0.162 4.771 4.350 0.234 -0.119 0.216 53 E C -1.825 174.779 176.600 0.007 0.000 1.104 53 E CA -0.694 55.772 56.400 0.110 0.000 1.383 53 E CB 0.921 30.663 29.700 0.069 0.000 1.195 53 E HN -0.487 7.869 8.360 0.065 0.042 0.442 54 E N 0.584 120.812 120.200 0.046 0.000 2.969 54 E HA 0.071 4.392 4.350 -0.049 0.000 0.213 54 E C -1.323 175.306 176.600 0.048 0.000 1.107 54 E CA -0.925 55.480 56.400 0.008 0.000 1.007 54 E CB -0.036 29.673 29.700 0.016 0.000 1.326 54 E HN -0.105 8.304 8.360 0.081 0.000 0.432 55 E N 3.265 123.505 120.200 0.068 0.000 2.460 55 E HA 0.310 4.718 4.350 0.097 0.000 0.249 55 E C -1.507 175.166 176.600 0.122 0.000 0.962 55 E CA -2.702 53.791 56.400 0.155 0.000 0.787 55 E CB -0.210 29.673 29.700 0.304 0.000 1.341 55 E HN -0.310 8.017 8.360 -0.056 0.000 0.407 56 P HA -0.226 4.185 4.420 -0.015 0.000 0.215 56 P C -0.499 176.844 177.300 0.071 0.000 1.157 56 P CA 1.652 64.768 63.100 0.028 0.000 0.868 56 P CB 0.486 32.195 31.700 0.016 0.000 0.788 57 E N -4.981 115.265 120.200 0.077 0.000 2.434 57 E HA -0.080 4.493 4.350 0.065 -0.184 0.243 57 E C -1.071 175.580 176.600 0.085 0.000 1.250 57 E CA 0.406 56.848 56.400 0.069 0.000 1.568 57 E CB -1.554 28.171 29.700 0.042 0.000 1.435 57 E HN 0.087 8.488 8.360 0.068 0.000 0.432 58 D N -1.236 119.259 120.400 0.158 0.000 2.881 58 D HA 0.231 4.884 4.640 0.022 0.000 0.325 58 D C -2.061 174.260 176.300 0.035 0.000 1.621 58 D CA 0.329 54.385 54.000 0.092 0.000 0.785 58 D CB 1.400 42.245 40.800 0.074 0.000 1.233 58 D HN -0.180 8.255 8.370 0.239 0.078 0.447 59 Y N -1.059 119.230 120.300 -0.018 0.000 2.615 59 Y HA 0.477 5.131 4.550 -0.025 -0.119 0.341 59 Y C -2.285 173.602 175.900 -0.022 0.000 1.089 59 Y CA -0.891 57.196 58.100 -0.022 0.000 1.049 59 Y CB 4.860 43.308 38.460 -0.020 0.000 1.296 59 Y HN -0.021 8.660 8.280 0.218 -0.270 0.470 60 E N -1.419 118.862 120.200 0.134 0.000 2.244 60 E HA 0.399 4.777 4.350 0.046 0.000 0.266 60 E C -1.779 174.869 176.600 0.080 0.000 0.914 60 E CA -1.620 54.823 56.400 0.070 0.000 0.794 60 E CB 4.237 33.960 29.700 0.038 0.000 1.210 60 E HN 0.904 9.229 8.360 0.152 0.126 0.414 61 L N 2.950 124.166 121.223 -0.012 0.000 2.295 61 L HA 0.265 4.611 4.340 0.011 0.000 0.281 61 L C -1.833 175.098 176.870 0.103 0.000 1.018 61 L CA -0.562 54.174 54.840 -0.173 0.000 0.841 61 L CB 1.322 42.892 42.059 -0.816 0.000 1.218 61 L HN 0.679 8.903 8.230 -0.010 0.000 0.424 62 L N 4.044 125.452 121.223 0.308 0.000 2.304 62 L HA 0.821 5.551 4.340 0.423 -0.137 0.268 62 L C -0.905 176.308 176.870 0.570 0.000 1.010 62 L CA -1.300 53.780 54.840 0.399 0.000 0.813 62 L CB 3.120 45.303 42.059 0.206 0.000 1.315 62 L HN 0.817 9.254 8.230 0.345 0.000 0.445 63 Q N -1.145 118.885 119.800 0.384 0.000 2.353 63 Q HA 0.429 5.173 4.340 0.406 -0.160 0.275 63 Q C -1.958 174.127 176.000 0.143 0.000 1.029 63 Q CA -0.628 55.363 55.803 0.314 0.000 0.848 63 Q CB 5.526 34.384 28.738 0.200 0.000 1.390 63 Q HN 0.852 9.180 8.270 0.261 0.099 0.401 64 I N 4.678 125.329 120.570 0.136 0.000 2.354 64 I HA 0.497 4.923 4.170 0.060 -0.220 0.286 64 I C -1.555 174.587 176.117 0.041 0.000 1.007 64 I CA -0.594 60.755 61.300 0.081 0.000 1.167 64 I CB 0.377 38.438 38.000 0.102 0.000 1.320 64 I HN 0.628 8.838 8.210 0.188 0.113 0.458 65 L N 4.622 125.848 121.223 0.005 0.000 2.183 65 L HA 0.403 4.736 4.340 -0.013 0.000 0.253 65 L C 0.240 177.102 176.870 -0.014 0.000 1.048 65 L CA -1.419 53.409 54.840 -0.019 0.000 0.890 65 L CB 3.216 45.239 42.059 -0.061 0.000 1.476 65 L HN -0.154 7.960 8.230 0.004 0.119 0.455 66 S N -0.382 115.306 115.700 -0.019 0.000 2.327 66 S HA -0.253 4.212 4.470 -0.007 0.000 0.213 66 S C 1.500 176.089 174.600 -0.017 0.000 1.032 66 S CA 3.330 61.522 58.200 -0.013 0.000 0.960 66 S CB -0.123 63.070 63.200 -0.012 0.000 0.900 66 S HN 0.337 8.631 8.310 -0.027 0.000 0.469 67 D N -0.057 120.327 120.400 -0.025 0.000 2.144 67 D HA -0.115 4.513 4.640 -0.020 0.000 0.200 67 D C 0.423 176.705 176.300 -0.031 0.000 0.978 67 D CA 2.528 56.512 54.000 -0.027 0.000 0.833 67 D CB -0.079 40.702 40.800 -0.031 0.000 0.961 67 D HN 0.256 8.608 8.370 -0.030 0.000 0.470 68 D N -0.719 119.656 120.400 -0.042 0.000 2.970 68 D HA 0.246 4.863 4.640 -0.038 0.000 0.282 68 D C 0.405 176.687 176.300 -0.030 0.000 1.291 68 D CA -0.817 53.156 54.000 -0.046 0.000 0.967 68 D CB -0.642 40.111 40.800 -0.078 0.000 1.017 68 D HN 0.034 8.376 8.370 -0.047 0.000 0.512 69 R N -1.238 119.253 120.500 -0.015 0.000 2.293 69 R HA -0.466 4.098 4.340 0.001 -0.223 0.245 69 R C 0.003 176.309 176.300 0.009 0.000 1.105 69 R CA 2.948 59.047 56.100 -0.001 0.000 0.916 69 R CB -0.496 29.805 30.300 0.002 0.000 0.963 69 R HN -0.588 7.613 8.270 -0.016 0.059 0.429 70 K N -1.568 118.838 120.400 0.009 0.000 2.581 70 K HA 0.618 5.208 4.320 0.038 -0.247 0.249 70 K C -1.182 175.431 176.600 0.021 0.000 0.966 70 K CA -0.905 55.398 56.287 0.026 0.000 0.811 70 K CB 2.821 35.342 32.500 0.034 0.000 1.223 70 K HN -0.689 7.562 8.250 0.002 0.000 0.438 71 L N 0.443 121.686 121.223 0.032 0.000 2.341 71 L HA 0.531 4.882 4.340 0.019 0.000 0.267 71 L C -1.764 175.167 176.870 0.102 0.000 1.009 71 L CA -1.336 53.521 54.840 0.028 0.000 0.819 71 L CB 3.692 45.722 42.059 -0.047 0.000 1.323 71 L HN 1.016 9.167 8.230 0.050 0.109 0.425 72 K N 3.425 123.884 120.400 0.098 0.000 2.541 72 K HA 0.123 4.686 4.320 0.202 -0.121 0.250 72 K C -1.950 174.730 176.600 0.134 0.000 0.950 72 K CA -1.069 55.299 56.287 0.136 0.000 0.805 72 K CB 2.557 35.108 32.500 0.084 0.000 1.166 72 K HN 0.059 8.346 8.250 0.061 0.000 0.430 73 I N 5.898 126.586 120.570 0.197 0.000 2.474 73 I HA 0.531 4.770 4.170 0.114 0.000 0.294 73 I C -2.295 173.874 176.117 0.087 0.000 1.005 73 I CA -4.452 56.945 61.300 0.161 0.000 1.113 73 I CB 2.222 40.397 38.000 0.292 0.000 1.289 73 I HN 1.051 9.288 8.210 0.257 0.127 0.436 74 P HA 0.130 4.568 4.420 0.030 0.000 0.288 74 P C -0.125 177.189 177.300 0.023 0.000 1.291 74 P CA -0.920 62.201 63.100 0.034 0.000 0.766 74 P CB 0.872 32.589 31.700 0.028 0.000 1.242 75 E N -3.440 116.772 120.200 0.020 0.000 2.187 75 E HA -0.343 4.018 4.350 0.018 0.000 0.199 75 E C 1.371 177.979 176.600 0.013 0.000 1.004 75 E CA 3.063 59.474 56.400 0.018 0.000 0.813 75 E CB -0.139 29.574 29.700 0.022 0.000 0.736 75 E HN 0.272 8.644 8.360 0.019 0.000 0.468 76 N N -2.288 116.425 118.700 0.022 0.000 3.111 76 N HA -0.036 4.720 4.740 0.026 0.000 0.302 76 N C -1.175 174.359 175.510 0.040 0.000 1.317 76 N CA -0.805 52.262 53.050 0.029 0.000 1.151 76 N CB -1.906 36.599 38.487 0.031 0.000 1.456 76 N HN 0.002 8.370 8.380 0.024 0.027 0.547 77 A N 0.133 122.965 122.820 0.020 0.000 2.728 77 A HA 0.029 4.411 4.320 0.102 0.000 0.258 77 A C -0.909 176.721 177.584 0.077 0.000 1.454 77 A CA -0.853 51.202 52.037 0.031 0.000 1.146 77 A CB -1.386 17.524 19.000 -0.149 0.000 0.985 77 A HN -0.169 7.880 8.150 -0.005 0.097 0.603 78 N N 0.051 118.810 118.700 0.098 0.000 2.250 78 N HA -0.191 4.712 4.740 0.163 -0.065 0.181 78 N C 1.333 176.949 175.510 0.177 0.000 1.017 78 N CA 2.739 55.869 53.050 0.133 0.000 0.866 78 N CB 0.277 38.816 38.487 0.087 0.000 0.985 78 N HN -0.303 8.012 8.380 0.077 0.111 0.429 79 V N -0.974 119.022 119.914 0.137 0.000 3.541 79 V HA -0.261 3.932 4.120 0.122 0.000 0.267 79 V C 0.660 176.827 176.094 0.121 0.000 1.213 79 V CA 1.370 63.740 62.300 0.117 0.000 1.149 79 V CB -0.569 31.293 31.823 0.065 0.000 0.822 79 V HN -0.604 7.653 8.190 0.112 0.000 0.462 80 F N 1.009 120.938 119.950 -0.035 0.000 2.115 80 F HA -0.499 3.968 4.527 -0.099 0.000 0.300 80 F C 0.565 176.275 175.800 -0.150 0.000 1.092 80 F CA 3.878 61.797 58.000 -0.134 0.000 1.245 80 F CB 0.065 38.910 39.000 -0.258 0.000 0.995 80 F HN -0.364 7.906 8.300 0.245 0.178 0.481 81 Y N -3.059 117.374 120.300 0.222 0.000 2.224 81 Y HA -0.310 4.352 4.550 0.187 0.000 0.289 81 Y C 2.171 178.067 175.900 -0.007 0.000 1.146 81 Y CA 3.498 61.682 58.100 0.140 0.000 1.182 81 Y CB -0.758 37.805 38.460 0.172 0.000 0.983 81 Y HN -0.354 8.130 8.280 0.356 0.010 0.524 82 A N -3.307 119.591 122.820 0.130 0.000 2.209 82 A HA -0.185 4.171 4.320 0.061 0.000 0.212 82 A C 0.198 177.752 177.584 -0.049 0.000 1.158 82 A CA 2.143 54.207 52.037 0.044 0.000 0.742 82 A CB -0.688 18.341 19.000 0.048 0.000 0.790 82 A HN -0.147 7.988 8.150 0.165 0.115 0.472 83 M N -2.173 117.340 119.600 -0.145 0.000 2.925 83 M HA 0.003 4.397 4.480 -0.143 0.000 0.249 83 M C 1.951 178.058 176.300 -0.323 0.000 1.439 83 M CA 0.628 55.800 55.300 -0.213 0.000 1.217 83 M CB 0.917 33.381 32.600 -0.227 0.000 1.245 83 M HN -0.374 7.622 8.290 -0.172 0.191 0.552 84 N N 0.105 118.472 118.700 -0.554 0.000 2.331 84 N HA -0.149 4.293 4.740 -0.497 0.000 0.180 84 N C 0.657 175.876 175.510 -0.486 0.000 1.019 84 N CA 2.445 55.124 53.050 -0.618 0.000 0.881 84 N CB 0.154 38.001 38.487 -1.067 0.000 0.972 84 N HN 0.496 8.358 8.380 -0.682 0.108 0.435 85 S N 0.196 115.666 115.700 -0.384 0.000 4.120 85 S HA -0.030 4.049 4.470 -0.653 0.000 0.215 85 S C -0.627 173.864 174.600 -0.183 0.000 1.347 85 S CA 1.130 59.129 58.200 -0.335 0.000 0.889 85 S CB -0.969 62.199 63.200 -0.053 0.000 1.585 85 S HN -0.532 7.581 8.310 -0.286 0.026 0.447 86 T N 2.939 117.374 114.554 -0.199 0.000 3.056 86 T HA 0.112 4.415 4.350 -0.077 0.000 0.243 86 T C -0.929 173.728 174.700 -0.072 0.000 0.995 86 T CA 0.703 62.737 62.100 -0.109 0.000 1.091 86 T CB 1.118 69.921 68.868 -0.108 0.000 0.990 86 T HN 0.119 8.143 8.240 -0.276 0.051 0.464 87 A N 0.333 123.100 122.820 -0.088 0.000 1.655 87 A HA 0.031 4.348 4.320 -0.004 0.000 0.180 87 A C -1.081 176.492 177.584 -0.019 0.000 1.582 87 A CA 0.790 52.808 52.037 -0.032 0.000 1.292 87 A CB 0.269 19.255 19.000 -0.023 0.000 1.144 87 A HN -0.138 7.926 8.150 -0.143 0.000 0.609 88 N N -2.483 116.192 118.700 -0.041 0.000 2.413 88 N HA 0.000 4.770 4.740 0.049 0.000 0.266 88 N C -1.989 173.509 175.510 -0.019 0.000 1.238 88 N CA -0.202 52.851 53.050 0.005 0.000 0.972 88 N CB 1.960 40.454 38.487 0.011 0.000 1.210 88 N HN -0.228 8.115 8.380 -0.061 0.000 0.547 89 Y N -2.333 118.004 120.300 0.061 0.000 2.685 89 Y HA 0.161 4.800 4.550 0.148 0.000 0.257 89 Y C -1.662 174.348 175.900 0.184 0.000 1.053 89 Y CA -1.286 56.890 58.100 0.127 0.000 1.106 89 Y CB 0.827 39.353 38.460 0.111 0.000 1.193 89 Y HN 0.391 8.779 8.280 0.180 0.000 0.602 90 D N 2.540 123.108 120.400 0.279 0.000 2.494 90 D HA 0.253 5.219 4.640 0.297 -0.147 0.217 90 D C -1.458 175.066 176.300 0.373 0.000 1.153 90 D CA -0.655 53.515 54.000 0.283 0.000 0.954 90 D CB -0.188 40.703 40.800 0.153 0.000 1.034 90 D HN -0.490 8.165 8.370 0.183 -0.175 0.518 91 F N 3.394 123.532 119.950 0.313 0.000 2.399 91 F HA 0.536 5.320 4.527 0.276 -0.092 0.334 91 F C -2.230 173.662 175.800 0.154 0.000 1.097 91 F CA -2.077 56.082 58.000 0.265 0.000 1.076 91 F CB 2.558 41.735 39.000 0.295 0.000 1.162 91 F HN -0.521 8.118 8.300 0.565 0.000 0.495 92 V N 3.984 123.879 119.914 -0.031 0.000 2.394 92 V HA 0.187 4.160 4.120 -0.469 -0.134 0.282 92 V C -1.264 174.725 176.094 -0.175 0.000 1.031 92 V CA -1.664 60.489 62.300 -0.245 0.000 0.881 92 V CB 0.585 32.366 31.823 -0.069 0.000 0.982 92 V HN 0.587 8.804 8.190 0.292 0.147 0.451 93 L N 9.519 130.527 121.223 -0.358 0.000 2.315 93 L HA 0.528 5.169 4.340 0.217 -0.171 0.278 93 L C -1.506 175.429 176.870 0.109 0.000 1.088 93 L CA -1.568 53.252 54.840 -0.033 0.000 0.899 93 L CB 0.226 42.174 42.059 -0.186 0.000 1.277 93 L HN 0.635 8.415 8.230 -0.544 0.124 0.431 94 K N 6.485 126.960 120.400 0.126 0.000 2.201 94 K HA 0.169 4.480 4.320 -0.015 0.000 0.278 94 K C -0.879 175.642 176.600 -0.131 0.000 1.027 94 K CA -1.095 55.203 56.287 0.018 0.000 0.909 94 K CB 1.753 34.239 32.500 -0.023 0.000 1.062 94 K HN -0.292 8.033 8.250 0.124 0.000 0.465 95 K N 4.540 124.632 120.400 -0.513 0.000 2.237 95 K HA -0.061 3.192 4.320 -1.997 -0.131 0.270 95 K C 0.217 176.516 176.600 -0.502 0.000 1.015 95 K CA -0.040 55.559 56.287 -1.146 0.000 0.949 95 K CB 1.249 33.071 32.500 -1.129 0.000 0.976 95 K HN 0.483 8.541 8.250 -0.319 0.000 0.472 96 R N 6.670 126.919 120.500 -0.419 0.000 2.435 96 R HA -0.216 4.031 4.340 -0.156 0.000 0.325 96 R C -0.927 175.272 176.300 -0.167 0.000 1.149 96 R CA 1.125 57.104 56.100 -0.203 0.000 0.995 96 R CB -0.740 29.482 30.300 -0.130 0.000 1.008 96 R HN 0.598 8.419 8.270 -0.539 0.125 0.470 97 T N 0.000 114.472 114.554 -0.137 0.000 3.816 97 T HA 0.000 4.293 4.350 -0.095 0.000 0.228 97 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 97 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 97 T HN 0.000 8.161 8.240 -0.132 0.000 0.658