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 2l1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQSCSAYGC KNRYDKDKPV SFHKFPLTRP SLCKEWEAAV RRKNFKPTKY DATA SEQUENCE SSICSEHFTP DSFKRESNNK LLKENAVPTI FLELVPR 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 4.494 4.480 0.023 0.000 0.227 1 M C 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N -1.756 118.004 119.914 -0.256 0.000 2.323 2 V HA -0.374 3.210 4.120 -0.892 0.000 0.244 2 V C 0.979 176.972 176.094 -0.169 0.000 1.041 2 V CA 3.194 65.255 62.300 -0.398 0.000 1.025 2 V CB -0.174 31.523 31.823 -0.210 0.000 0.656 2 V HN 0.008 8.108 8.190 -0.151 0.000 0.451 3 Q N -1.731 118.036 119.800 -0.056 0.000 2.077 3 Q HA -0.271 4.081 4.340 0.020 0.000 0.206 3 Q C 0.029 176.066 176.000 0.062 0.000 0.989 3 Q CA 3.289 59.100 55.803 0.013 0.000 0.853 3 Q CB 0.100 28.849 28.738 0.018 0.000 0.907 3 Q HN 0.110 8.344 8.270 -0.059 0.000 0.418 4 S N -5.860 109.889 115.700 0.082 0.000 2.645 4 S HA 0.021 4.627 4.470 0.227 0.000 0.268 4 S C -1.779 172.932 174.600 0.185 0.000 1.110 4 S CA -0.688 57.605 58.200 0.156 0.000 0.823 4 S CB 1.003 64.269 63.200 0.110 0.000 1.091 4 S HN -0.690 7.651 8.310 0.051 0.000 0.466 5 C N 0.636 120.080 119.300 0.240 0.000 2.553 5 C HA 0.313 4.960 4.460 0.310 0.000 0.345 5 C C 1.739 176.747 174.990 0.030 0.000 1.369 5 C CA -1.055 58.098 59.018 0.226 0.000 2.447 5 C CB 0.947 28.864 27.740 0.295 0.000 2.358 5 C HN -0.206 8.169 8.230 0.241 0.000 0.676 6 S N 0.809 116.485 115.700 -0.040 0.000 2.603 6 S HA -0.193 4.181 4.470 -0.161 0.000 0.220 6 S C 0.611 174.795 174.600 -0.694 0.000 0.967 6 S CA 1.236 59.297 58.200 -0.232 0.000 0.920 6 S CB -0.252 62.956 63.200 0.014 0.000 0.773 6 S HN 0.518 8.889 8.310 0.102 0.000 0.529 7 A N 1.347 123.658 122.820 -0.849 0.000 2.192 7 A HA -0.182 2.917 4.320 -2.035 0.000 0.285 7 A C -0.352 176.983 177.584 -0.415 0.000 1.515 7 A CA 1.040 52.462 52.037 -1.026 0.000 0.885 7 A CB 0.014 18.714 19.000 -0.500 0.000 1.274 7 A HN -0.360 7.353 8.150 -0.603 0.075 0.553 8 Y N 1.351 121.483 120.300 -0.280 0.000 2.806 8 Y HA 0.002 4.441 4.550 -0.185 0.000 0.364 8 Y C -0.312 175.544 175.900 -0.073 0.000 1.101 8 Y CA -1.703 56.303 58.100 -0.157 0.000 1.256 8 Y CB -1.536 36.864 38.460 -0.099 0.000 1.363 8 Y HN 0.159 8.447 8.280 0.014 0.000 0.592 9 G N 2.668 111.577 108.800 0.180 0.000 2.164 9 G HA2 -0.270 3.751 3.960 0.102 0.000 0.212 9 G HA3 -0.270 3.766 3.960 0.126 0.000 0.212 9 G C -0.545 174.406 174.900 0.085 0.000 1.031 9 G CA -0.095 45.079 45.100 0.122 0.000 0.730 9 G HN -0.502 7.837 8.290 0.081 0.000 0.501 10 C N 1.417 120.778 119.300 0.101 0.000 2.400 10 C HA 0.023 4.550 4.460 0.112 0.000 0.457 10 C C 0.408 175.474 174.990 0.128 0.000 1.020 10 C CA -2.360 56.742 59.018 0.141 0.000 1.258 10 C CB -2.556 25.356 27.740 0.287 0.000 1.532 10 C HN 0.249 8.526 8.230 0.078 0.000 0.537 11 K N 8.354 128.808 120.400 0.090 0.000 2.686 11 K HA -0.057 4.325 4.320 0.104 0.000 0.244 11 K C -0.612 176.043 176.600 0.091 0.000 1.262 11 K CA -0.770 55.571 56.287 0.089 0.000 1.199 11 K CB -2.332 30.206 32.500 0.064 0.000 1.428 11 K HN -0.360 7.892 8.250 0.072 0.042 0.247 12 N N 0.001 118.770 118.700 0.116 0.000 2.322 12 N HA -0.007 4.763 4.740 0.049 0.000 0.216 12 N C -0.599 174.999 175.510 0.146 0.000 1.144 12 N CA -0.901 52.197 53.050 0.079 0.000 0.830 12 N CB 0.239 38.725 38.487 -0.003 0.000 1.034 12 N HN -0.182 8.233 8.380 0.154 0.058 0.484 13 R N -0.270 120.344 120.500 0.190 0.000 2.466 13 R HA -0.387 4.288 4.340 0.278 -0.168 0.272 13 R C 0.193 176.670 176.300 0.295 0.000 0.924 13 R CA 0.636 56.876 56.100 0.234 0.000 1.107 13 R CB -0.279 30.109 30.300 0.147 0.000 0.853 13 R HN -0.401 7.851 8.270 0.154 0.111 0.430 14 Y N 4.244 124.747 120.300 0.337 0.000 2.831 14 Y HA -0.321 4.441 4.550 0.354 0.000 0.378 14 Y C -0.231 175.749 175.900 0.132 0.000 1.332 14 Y CA 1.429 59.704 58.100 0.291 0.000 1.693 14 Y CB -0.504 38.100 38.460 0.241 0.000 1.191 14 Y HN 0.311 8.867 8.280 0.460 0.000 0.516 15 D N 6.232 126.847 120.400 0.358 0.000 2.473 15 D HA 0.230 4.974 4.640 0.173 0.000 0.253 15 D C 0.252 176.663 176.300 0.185 0.000 1.233 15 D CA -1.212 52.908 54.000 0.199 0.000 0.908 15 D CB 1.999 42.866 40.800 0.113 0.000 1.170 15 D HN 0.164 8.727 8.370 0.321 0.000 0.558 16 K N 5.859 126.349 120.400 0.150 0.000 2.360 16 K HA -0.235 4.172 4.320 0.146 0.000 0.201 16 K C -0.095 176.542 176.600 0.062 0.000 1.046 16 K CA 2.218 58.566 56.287 0.102 0.000 0.940 16 K CB -0.484 32.041 32.500 0.041 0.000 0.748 16 K HN 0.434 8.759 8.250 0.124 0.000 0.465 17 D N -1.039 119.393 120.400 0.053 0.000 2.269 17 D HA -0.059 4.596 4.640 0.025 0.000 0.208 17 D C 0.009 176.322 176.300 0.023 0.000 0.963 17 D CA 2.173 56.192 54.000 0.031 0.000 0.864 17 D CB 0.721 41.538 40.800 0.027 0.000 0.936 17 D HN -0.592 7.973 8.370 0.066 -0.156 0.505 18 K N -0.175 120.241 120.400 0.027 0.000 2.185 18 K HA 0.447 4.762 4.320 -0.007 0.000 0.269 18 K C -1.956 174.637 176.600 -0.013 0.000 0.987 18 K CA -2.830 53.456 56.287 -0.002 0.000 0.865 18 K CB 1.280 33.771 32.500 -0.016 0.000 1.090 18 K HN -0.316 7.784 8.250 0.049 0.179 0.450 19 P HA 0.097 4.505 4.420 -0.019 0.000 0.244 19 P C -1.899 175.346 177.300 -0.093 0.000 1.769 19 P CA -0.290 62.788 63.100 -0.037 0.000 1.102 19 P CB -2.133 29.556 31.700 -0.017 0.000 1.937 20 V N -1.172 118.656 119.914 -0.143 0.000 2.888 20 V HA 0.686 4.653 4.120 -0.255 0.000 0.309 20 V C -1.765 174.110 176.094 -0.365 0.000 1.114 20 V CA -2.333 59.798 62.300 -0.281 0.000 0.940 20 V CB 3.717 35.306 31.823 -0.389 0.000 1.021 20 V HN -0.363 7.730 8.190 -0.094 0.041 0.426 21 S N 0.852 116.299 115.700 -0.421 0.000 2.722 21 S HA 0.334 4.660 4.470 -0.240 0.000 0.292 21 S C -1.232 172.883 174.600 -0.809 0.000 1.135 21 S CA -1.546 56.405 58.200 -0.414 0.000 1.003 21 S CB 2.716 65.771 63.200 -0.241 0.000 1.067 21 S HN -0.314 7.771 8.310 -0.376 0.000 0.546 22 F N 1.031 120.664 119.950 -0.527 0.000 2.366 22 F HA 0.429 4.748 4.527 -0.589 -0.145 0.366 22 F C -0.405 175.170 175.800 -0.375 0.000 1.096 22 F CA -0.876 56.822 58.000 -0.504 0.000 1.060 22 F CB 1.436 40.253 39.000 -0.305 0.000 1.282 22 F HN 0.428 8.650 8.300 -0.130 0.000 0.450 23 H N 3.407 122.705 119.070 0.381 0.000 2.567 23 H HA 0.466 5.165 4.556 0.238 0.000 0.345 23 H C -1.009 174.522 175.328 0.339 0.000 1.169 23 H CA -2.211 54.019 56.048 0.303 0.000 1.227 23 H CB 1.768 31.678 29.762 0.248 0.000 1.607 23 H HN 1.012 8.892 8.280 -0.513 0.092 0.534 24 K N -1.028 119.597 120.400 0.376 0.000 2.132 24 K HA 0.159 4.847 4.320 0.399 -0.129 0.241 24 K C -0.125 176.639 176.600 0.273 0.000 1.000 24 K CA -1.065 55.419 56.287 0.328 0.000 0.911 24 K CB 1.694 34.325 32.500 0.217 0.000 1.093 24 K HN 0.112 8.547 8.250 0.309 0.000 0.460 25 F N 0.543 120.492 119.950 -0.002 0.000 2.586 25 F HA -0.083 4.141 4.527 -0.505 0.000 0.344 25 F C -0.084 175.469 175.800 -0.411 0.000 1.188 25 F CA -0.520 57.284 58.000 -0.327 0.000 1.359 25 F CB 0.007 38.819 39.000 -0.313 0.000 1.129 25 F HN -0.352 8.235 8.300 0.480 0.000 0.609 26 P HA 0.150 4.431 4.420 -0.232 0.000 0.230 26 P C -0.561 176.594 177.300 -0.242 0.000 1.791 26 P CA -0.211 62.663 63.100 -0.376 0.000 1.020 26 P CB -1.591 29.804 31.700 -0.508 0.000 1.977 27 L N 2.171 123.304 121.223 -0.150 0.000 2.089 27 L HA -0.283 3.964 4.340 -0.156 0.000 0.213 27 L C 1.278 178.081 176.870 -0.112 0.000 1.079 27 L CA 2.726 57.485 54.840 -0.135 0.000 0.758 27 L CB -0.368 41.614 42.059 -0.127 0.000 0.891 27 L HN 0.487 8.566 8.230 -0.118 0.080 0.433 28 T N -6.754 107.746 114.554 -0.090 0.000 3.129 28 T HA -0.116 4.201 4.350 -0.055 0.000 0.251 28 T C 0.292 174.954 174.700 -0.063 0.000 1.117 28 T CA 0.586 62.648 62.100 -0.063 0.000 1.034 28 T CB 0.337 69.179 68.868 -0.044 0.000 0.968 28 T HN -0.420 7.711 8.240 -0.095 0.051 0.526 29 R N 2.181 122.628 120.500 -0.089 0.000 2.738 29 R HA 0.587 4.896 4.340 -0.051 0.000 0.280 29 R C -1.963 174.284 176.300 -0.088 0.000 1.456 29 R CA -3.259 52.795 56.100 -0.076 0.000 1.612 29 R CB 0.748 31.001 30.300 -0.078 0.000 1.286 29 R HN -0.051 7.944 8.270 -0.120 0.203 0.660 30 P HA -0.201 4.171 4.420 -0.081 0.000 0.215 30 P C 0.994 178.276 177.300 -0.030 0.000 1.163 30 P CA 2.663 65.727 63.100 -0.061 0.000 0.894 30 P CB 0.068 31.739 31.700 -0.048 0.000 0.791 31 S N -1.618 114.075 115.700 -0.012 0.000 2.365 31 S HA -0.291 4.192 4.470 0.022 0.000 0.225 31 S C 2.228 176.852 174.600 0.040 0.000 1.039 31 S CA 3.386 61.596 58.200 0.015 0.000 1.033 31 S CB -0.747 62.461 63.200 0.013 0.000 0.887 31 S HN 0.164 8.463 8.310 -0.018 0.000 0.447 32 L N 1.417 122.656 121.223 0.026 0.000 2.156 32 L HA -0.069 4.552 4.340 0.121 -0.209 0.208 32 L C 2.801 179.708 176.870 0.061 0.000 1.095 32 L CA 2.258 57.144 54.840 0.076 0.000 0.770 32 L CB -0.920 41.172 42.059 0.055 0.000 0.914 32 L HN -0.598 7.626 8.230 -0.002 0.004 0.439 33 C N -0.118 119.112 119.300 -0.116 0.000 2.425 33 C HA -0.394 3.509 4.460 -0.928 0.000 0.277 33 C C 1.942 176.972 174.990 0.067 0.000 1.280 33 C CA 4.200 63.044 59.018 -0.290 0.000 1.744 33 C CB -0.204 27.440 27.740 -0.160 0.000 1.989 33 C HN 0.308 8.235 8.230 -0.082 0.253 0.491 34 K N 0.121 120.592 120.400 0.119 0.000 2.211 34 K HA -0.288 4.150 4.320 0.198 0.000 0.203 34 K C 1.000 177.757 176.600 0.261 0.000 1.050 34 K CA 2.994 59.389 56.287 0.178 0.000 0.945 34 K CB -0.261 32.297 32.500 0.097 0.000 0.732 34 K HN 0.455 8.532 8.250 0.061 0.209 0.451 35 E N -2.428 117.947 120.200 0.292 0.000 2.274 35 E HA -0.205 4.274 4.350 0.216 0.000 0.194 35 E C 2.045 178.873 176.600 0.380 0.000 0.996 35 E CA 1.973 58.540 56.400 0.279 0.000 0.840 35 E CB -1.052 28.771 29.700 0.206 0.000 0.772 35 E HN -0.477 7.907 8.360 0.284 0.146 0.491 36 W N -0.736 120.654 121.300 0.151 0.000 2.364 36 W HA -0.189 4.545 4.660 0.124 0.000 0.281 36 W C 1.748 178.482 176.519 0.358 0.000 1.219 36 W CA 1.715 59.182 57.345 0.204 0.000 1.220 36 W CB -0.774 28.748 29.460 0.103 0.000 1.127 36 W HN -0.412 8.090 8.180 0.769 0.139 0.556 37 E N -1.749 118.806 120.200 0.592 0.000 2.058 37 E HA -0.478 4.342 4.350 0.783 0.000 0.194 37 E C 2.765 179.597 176.600 0.387 0.000 0.997 37 E CA 3.122 59.853 56.400 0.553 0.000 0.801 37 E CB -1.126 28.810 29.700 0.393 0.000 0.746 37 E HN -0.379 8.130 8.360 0.531 0.169 0.450 38 A N -1.392 121.599 122.820 0.284 0.000 1.940 38 A HA -0.175 4.246 4.320 0.168 0.000 0.219 38 A C 0.980 178.667 177.584 0.173 0.000 1.176 38 A CA 2.455 54.606 52.037 0.190 0.000 0.631 38 A CB -0.902 18.186 19.000 0.147 0.000 0.814 38 A HN -0.401 7.846 8.150 0.289 0.077 0.446 39 A N -4.861 118.092 122.820 0.222 0.000 2.132 39 A HA -0.066 4.362 4.320 0.180 0.000 0.213 39 A C -0.225 177.544 177.584 0.309 0.000 1.154 39 A CA 0.991 53.186 52.037 0.262 0.000 0.753 39 A CB 0.621 19.727 19.000 0.176 0.000 0.826 39 A HN -0.562 7.611 8.150 0.271 0.140 0.469 40 V N -0.989 119.016 119.914 0.152 0.000 3.067 40 V HA -0.015 3.819 4.120 -0.477 0.000 0.388 40 V C -0.797 175.168 176.094 -0.214 0.000 1.330 40 V CA -1.113 61.024 62.300 -0.271 0.000 1.501 40 V CB -1.594 29.860 31.823 -0.616 0.000 1.382 40 V HN -0.728 7.450 8.190 0.256 0.166 0.532 41 R N -0.885 119.573 120.500 -0.071 0.000 2.395 41 R HA -0.242 4.112 4.340 0.023 0.000 0.202 41 R C -0.135 176.073 176.300 -0.154 0.000 1.088 41 R CA 0.437 56.513 56.100 -0.041 0.000 1.090 41 R CB -0.702 29.608 30.300 0.016 0.000 0.876 41 R HN -0.939 7.212 8.270 -0.005 0.116 0.477 42 R N -0.615 119.701 120.500 -0.307 0.000 2.442 42 R HA -0.083 3.898 4.340 -0.599 0.000 0.291 42 R C 0.298 176.469 176.300 -0.215 0.000 1.069 42 R CA -0.846 54.990 56.100 -0.440 0.000 1.022 42 R CB 0.230 30.195 30.300 -0.558 0.000 0.976 42 R HN -0.535 7.375 8.270 -0.351 0.150 0.443 43 K N 6.739 127.029 120.400 -0.184 0.000 2.020 43 K HA -0.314 3.991 4.320 -0.025 0.000 0.212 43 K C 0.027 176.615 176.600 -0.020 0.000 1.050 43 K CA 2.748 58.995 56.287 -0.066 0.000 0.929 43 K CB -0.116 32.349 32.500 -0.057 0.000 0.714 43 K HN 0.503 8.595 8.250 -0.263 0.000 0.443 44 N N -0.707 117.960 118.700 -0.055 0.000 3.245 44 N HA -0.049 4.708 4.740 0.029 0.000 0.296 44 N C -1.279 174.243 175.510 0.021 0.000 1.254 44 N CA -0.997 52.050 53.050 -0.005 0.000 1.190 44 N CB -2.316 36.159 38.487 -0.019 0.000 1.460 44 N HN -0.072 8.241 8.380 -0.113 0.000 0.538 45 F N 2.642 122.545 119.950 -0.078 0.000 2.548 45 F HA -0.343 4.127 4.527 -0.094 0.000 0.403 45 F C 0.173 175.941 175.800 -0.052 0.000 1.004 45 F CA 1.223 59.182 58.000 -0.069 0.000 1.177 45 F CB 0.169 39.144 39.000 -0.042 0.000 0.974 45 F HN -0.577 7.769 8.300 0.186 0.066 0.541 46 K N 9.685 130.106 120.400 0.035 0.000 2.213 46 K HA -0.074 4.288 4.320 0.071 0.000 0.243 46 K C -1.298 175.486 176.600 0.307 0.000 1.085 46 K CA 0.128 56.468 56.287 0.088 0.000 0.818 46 K CB -0.537 31.914 32.500 -0.081 0.000 1.106 46 K HN 0.237 8.273 8.250 -0.357 0.000 0.520 47 P HA -0.114 4.376 4.420 0.117 0.000 0.273 47 P C -0.391 177.026 177.300 0.195 0.000 1.248 47 P CA 0.460 63.655 63.100 0.158 0.000 0.817 47 P CB 0.348 32.119 31.700 0.118 0.000 0.995 48 T N -3.556 111.018 114.554 0.034 0.000 3.225 48 T HA -0.029 4.211 4.350 -0.183 0.000 0.347 48 T C 0.648 175.120 174.700 -0.379 0.000 1.254 48 T CA -0.675 61.331 62.100 -0.156 0.000 0.950 48 T CB 1.460 70.260 68.868 -0.114 0.000 1.873 48 T HN -0.217 8.053 8.240 0.051 0.000 0.563 49 K N -3.145 116.862 120.400 -0.656 0.000 2.404 49 K HA 0.024 3.389 4.320 -1.591 0.000 0.194 49 K C 1.466 177.895 176.600 -0.285 0.000 1.023 49 K CA 1.121 56.858 56.287 -0.915 0.000 1.094 49 K CB -0.530 31.440 32.500 -0.884 0.000 0.841 49 K HN 0.308 8.257 8.250 -0.502 0.000 0.523 50 Y N -0.660 119.573 120.300 -0.110 0.000 2.337 50 Y HA -0.290 4.265 4.550 0.007 0.000 0.293 50 Y C 0.095 176.021 175.900 0.042 0.000 1.123 50 Y CA 2.264 60.355 58.100 -0.015 0.000 1.201 50 Y CB 0.191 38.635 38.460 -0.028 0.000 1.011 50 Y HN -0.797 7.417 8.280 -0.044 0.039 0.545 51 S N -2.509 113.309 115.700 0.197 0.000 2.598 51 S HA -0.131 4.431 4.470 0.153 0.000 0.256 51 S C -0.852 173.915 174.600 0.279 0.000 1.350 51 S CA 0.333 58.647 58.200 0.189 0.000 0.984 51 S CB 1.449 64.748 63.200 0.164 0.000 0.930 51 S HN -0.241 8.165 8.310 0.160 0.000 0.577 52 S N -1.354 114.508 115.700 0.269 0.000 2.681 52 S HA 0.695 5.529 4.470 0.440 -0.101 0.299 52 S C -1.271 173.652 174.600 0.540 0.000 1.113 52 S CA -1.117 57.312 58.200 0.382 0.000 1.013 52 S CB 3.021 66.371 63.200 0.250 0.000 1.076 52 S HN -0.000 8.419 8.310 0.181 0.000 0.534 53 I N -2.367 118.634 120.570 0.719 0.000 2.934 53 I HA 0.302 4.878 4.170 0.677 0.000 0.306 53 I C -1.850 174.678 176.117 0.686 0.000 1.110 53 I CA -1.468 60.294 61.300 0.770 0.000 1.019 53 I CB 4.983 43.502 38.000 0.865 0.000 1.227 53 I HN 0.982 9.491 8.210 0.715 0.130 0.434 54 C N 0.803 120.313 119.300 0.349 0.000 2.397 54 C HA 1.036 5.415 4.460 -0.465 -0.198 0.343 54 C C 1.896 176.911 174.990 0.043 0.000 1.188 54 C CA -3.415 55.484 59.018 -0.197 0.000 1.992 54 C CB 2.932 30.187 27.740 -0.808 0.000 2.358 54 C HN -0.090 8.420 8.230 0.466 0.000 0.518 55 S N 2.847 118.642 115.700 0.157 0.000 2.380 55 S HA -0.436 4.372 4.470 0.564 0.000 0.229 55 S C 1.812 176.330 174.600 -0.137 0.000 1.043 55 S CA 3.777 62.079 58.200 0.170 0.000 1.038 55 S CB -0.425 62.727 63.200 -0.081 0.000 0.872 55 S HN 0.007 8.259 8.310 -0.096 0.000 0.456 56 E N -0.352 119.653 120.200 -0.324 0.000 2.331 56 E HA -0.287 3.959 4.350 -0.173 0.000 0.199 56 E C 0.961 177.234 176.600 -0.544 0.000 1.008 56 E CA 1.853 58.026 56.400 -0.378 0.000 0.843 56 E CB -1.033 28.402 29.700 -0.442 0.000 0.761 56 E HN 0.399 8.512 8.360 -0.362 0.029 0.507 57 H N -2.839 115.834 119.070 -0.662 0.000 2.535 57 H HA 0.099 4.370 4.556 -0.474 0.000 0.273 57 H C -0.517 174.286 175.328 -0.875 0.000 0.983 57 H CA 2.153 57.725 56.048 -0.792 0.000 1.238 57 H CB 0.906 30.154 29.762 -0.857 0.000 1.412 57 H HN -0.596 7.032 8.280 -0.955 0.079 0.562 58 F N -2.717 117.121 119.950 -0.186 0.000 2.654 58 F HA 0.214 4.516 4.527 -0.375 0.000 0.334 58 F C -1.656 173.950 175.800 -0.323 0.000 1.078 58 F CA -2.319 55.499 58.000 -0.303 0.000 0.986 58 F CB 0.986 39.797 39.000 -0.315 0.000 1.362 58 F HN -0.391 7.298 8.300 -0.954 0.038 0.498 59 T N -3.708 110.764 114.554 -0.137 0.000 2.884 59 T HA 0.200 4.361 4.350 -0.314 0.000 0.298 59 T C -0.418 173.907 174.700 -0.625 0.000 0.998 59 T CA -2.794 59.120 62.100 -0.308 0.000 1.124 59 T CB -0.397 68.342 68.868 -0.215 0.000 0.931 59 T HN -0.076 8.120 8.240 -0.073 0.000 0.531 60 P HA -0.299 1.772 4.420 -3.916 0.000 0.217 60 P C 0.933 177.853 177.300 -0.633 0.000 1.148 60 P CA 2.324 64.532 63.100 -1.487 0.000 0.834 60 P CB -0.085 31.236 31.700 -0.632 0.000 0.783 61 D N -2.222 117.968 120.400 -0.349 0.000 2.104 61 D HA -0.275 4.302 4.640 -0.105 0.000 0.194 61 D C 1.218 177.448 176.300 -0.117 0.000 0.994 61 D CA 3.669 57.572 54.000 -0.162 0.000 0.830 61 D CB -0.866 39.858 40.800 -0.127 0.000 0.959 61 D HN 0.271 8.398 8.370 -0.358 0.029 0.452 62 S N -3.470 112.134 115.700 -0.160 0.000 2.575 62 S HA -0.001 4.423 4.470 -0.076 0.000 0.215 62 S C 0.471 175.014 174.600 -0.095 0.000 0.966 62 S CA -0.743 57.390 58.200 -0.112 0.000 0.911 62 S CB -0.502 62.621 63.200 -0.128 0.000 0.780 62 S HN -0.408 7.632 8.310 -0.236 0.128 0.514 63 F N -0.175 119.724 119.950 -0.084 0.000 2.053 63 F HA -0.407 4.102 4.527 -0.029 0.000 0.295 63 F C 0.490 176.134 175.800 -0.259 0.000 1.102 63 F CA 2.957 60.898 58.000 -0.099 0.000 1.225 63 F CB 0.139 39.156 39.000 0.030 0.000 0.961 63 F HN -0.534 7.478 8.300 -0.129 0.210 0.495 64 K N -6.968 113.481 120.400 0.082 0.000 2.025 64 K HA 0.095 4.374 4.320 -0.069 0.000 0.277 64 K C 0.584 177.205 176.600 0.035 0.000 0.566 64 K CA -0.698 55.597 56.287 0.013 0.000 0.450 64 K CB -0.000 32.546 32.500 0.076 0.000 1.549 64 K HN -0.490 7.842 8.250 0.137 0.000 0.497 65 R N 0.133 120.662 120.500 0.048 0.000 2.303 65 R HA -0.227 4.237 4.340 0.025 -0.109 0.225 65 R C 0.911 177.237 176.300 0.044 0.000 1.114 65 R CA 2.588 58.712 56.100 0.039 0.000 1.007 65 R CB -0.556 29.770 30.300 0.043 0.000 0.861 65 R HN 0.482 8.790 8.270 0.063 0.000 0.471 66 E N -2.739 117.500 120.200 0.065 0.000 2.494 66 E HA -0.014 4.367 4.350 0.053 0.000 0.193 66 E C 0.191 176.823 176.600 0.055 0.000 1.074 66 E CA 0.454 56.895 56.400 0.068 0.000 0.867 66 E CB -1.268 28.492 29.700 0.100 0.000 0.924 66 E HN 0.103 8.442 8.360 0.083 0.071 0.502 67 S N -0.104 115.619 115.700 0.038 0.000 2.363 67 S HA -0.212 4.450 4.470 0.012 -0.185 0.184 67 S C 0.673 175.278 174.600 0.008 0.000 1.256 67 S CA 1.790 59.998 58.200 0.014 0.000 1.818 67 S CB 0.512 63.711 63.200 -0.003 0.000 0.781 67 S HN -0.074 8.061 8.310 0.038 0.198 0.371 68 N N 0.366 119.067 118.700 0.003 0.000 2.523 68 N HA 0.054 4.795 4.740 0.002 0.000 0.209 68 N C 0.434 175.948 175.510 0.005 0.000 1.039 68 N CA 2.084 55.135 53.050 0.002 0.000 1.002 68 N CB 0.953 39.438 38.487 -0.003 0.000 1.270 68 N HN -0.244 8.136 8.380 -0.000 0.000 0.481 69 N N -0.451 118.252 118.700 0.004 0.000 2.652 69 N HA 0.061 4.805 4.740 0.007 0.000 0.226 69 N C -0.012 175.504 175.510 0.009 0.000 1.023 69 N CA 1.302 54.355 53.050 0.006 0.000 1.126 69 N CB 0.931 39.420 38.487 0.003 0.000 1.476 69 N HN 0.241 8.622 8.380 0.002 0.000 0.537 70 K N -2.380 118.025 120.400 0.007 0.000 2.585 70 K HA 0.225 4.555 4.320 0.017 0.000 0.210 70 K C -1.607 174.998 176.600 0.008 0.000 1.294 70 K CA -0.616 55.678 56.287 0.011 0.000 1.025 70 K CB 0.914 33.420 32.500 0.010 0.000 1.076 70 K HN 0.172 8.424 8.250 0.003 0.000 0.613 71 L N -4.364 116.859 121.223 -0.000 0.000 2.305 71 L HA 0.245 4.581 4.340 -0.007 0.000 0.239 71 L C -1.216 175.644 176.870 -0.018 0.000 1.146 71 L CA -1.474 53.359 54.840 -0.011 0.000 1.038 71 L CB 2.267 44.312 42.059 -0.023 0.000 1.591 71 L HN -0.760 7.470 8.230 -0.001 0.000 0.438 72 L N -2.805 118.397 121.223 -0.035 0.000 2.367 72 L HA -0.139 4.171 4.340 -0.050 0.000 0.215 72 L C 1.020 177.876 176.870 -0.024 0.000 1.197 72 L CA 1.424 56.239 54.840 -0.042 0.000 0.836 72 L CB 0.278 42.312 42.059 -0.043 0.000 1.242 72 L HN 0.200 8.404 8.230 -0.043 0.000 0.553 73 K N 1.041 121.425 120.400 -0.028 0.000 2.250 73 K HA 0.121 4.431 4.320 -0.016 0.000 0.285 73 K C 0.639 177.238 176.600 -0.002 0.000 1.097 73 K CA -2.168 54.107 56.287 -0.020 0.000 0.913 73 K CB -2.117 30.363 32.500 -0.032 0.000 1.179 73 K HN -0.143 8.080 8.250 -0.044 0.000 0.462 74 E N 2.612 122.814 120.200 0.003 0.000 2.444 74 E HA -0.384 3.983 4.350 0.028 0.000 0.204 74 E C -0.835 175.780 176.600 0.025 0.000 1.049 74 E CA 2.477 58.887 56.400 0.016 0.000 0.872 74 E CB -1.085 28.618 29.700 0.006 0.000 0.791 74 E HN 0.091 8.449 8.360 -0.003 0.000 0.548 75 N N -1.969 116.737 118.700 0.011 0.000 2.273 75 N HA 0.082 4.832 4.740 0.018 0.000 0.231 75 N C -1.562 173.945 175.510 -0.004 0.000 1.134 75 N CA 0.046 53.100 53.050 0.007 0.000 0.856 75 N CB 0.295 38.779 38.487 -0.004 0.000 1.068 75 N HN -0.360 7.923 8.380 0.001 0.098 0.510 76 A N -0.854 121.966 122.820 0.001 0.000 2.449 76 A HA 0.439 4.725 4.320 -0.056 0.000 0.302 76 A C -2.675 174.898 177.584 -0.018 0.000 1.048 76 A CA -1.023 50.991 52.037 -0.037 0.000 0.708 76 A CB 3.088 22.049 19.000 -0.066 0.000 1.274 76 A HN 0.135 8.129 8.150 0.022 0.169 0.410 77 V N -0.577 119.247 119.914 -0.150 0.000 3.012 77 V HA 0.341 4.160 4.120 -0.503 0.000 0.307 77 V C -2.539 173.177 176.094 -0.630 0.000 1.166 77 V CA -3.941 58.094 62.300 -0.440 0.000 0.974 77 V CB 3.491 35.151 31.823 -0.270 0.000 1.040 77 V HN 0.097 8.191 8.190 -0.161 0.000 0.428 78 P HA 0.022 4.302 4.420 -0.591 -0.215 0.257 78 P C -1.281 175.524 177.300 -0.825 0.000 1.162 78 P CA 0.761 63.281 63.100 -0.968 0.000 0.762 78 P CB -0.083 30.600 31.700 -1.696 0.000 0.753 79 T N 3.625 117.871 114.554 -0.513 0.000 2.975 79 T HA 0.254 4.436 4.350 -0.281 0.000 0.261 79 T C 0.922 175.499 174.700 -0.206 0.000 0.984 79 T CA 0.367 62.286 62.100 -0.301 0.000 0.911 79 T CB 1.290 70.042 68.868 -0.193 0.000 1.127 79 T HN -0.128 7.849 8.240 -0.438 0.000 0.514 80 I N 1.813 122.238 120.570 -0.242 0.000 3.812 80 I HA -0.070 4.057 4.170 -0.073 0.000 0.320 80 I C 0.564 176.730 176.117 0.083 0.000 1.276 80 I CA -0.396 60.842 61.300 -0.104 0.000 1.164 80 I CB -1.055 36.853 38.000 -0.154 0.000 1.009 80 I HN -0.440 7.544 8.210 -0.376 0.000 0.431 81 F N -0.263 119.709 119.950 0.037 0.000 2.063 81 F HA -0.348 4.330 4.527 0.250 0.000 0.298 81 F C 0.405 176.260 175.800 0.093 0.000 1.105 81 F CA 2.299 60.338 58.000 0.066 0.000 1.215 81 F CB 0.235 39.172 39.000 -0.104 0.000 0.972 81 F HN -0.139 7.976 8.300 -0.164 0.087 0.483 82 L N -6.910 114.460 121.223 0.244 0.000 2.866 82 L HA 0.107 4.498 4.340 0.085 0.000 0.262 82 L C 0.794 177.704 176.870 0.067 0.000 0.986 82 L CA -0.450 54.462 54.840 0.120 0.000 0.925 82 L CB 2.010 44.131 42.059 0.103 0.000 1.484 82 L HN -0.511 7.851 8.230 0.224 0.003 0.414 83 E N 2.160 122.365 120.200 0.009 0.000 2.001 83 E HA -0.255 4.098 4.350 0.005 0.000 0.193 83 E C 1.210 177.813 176.600 0.006 0.000 0.994 83 E CA 2.819 59.217 56.400 -0.003 0.000 0.815 83 E CB 0.412 30.096 29.700 -0.026 0.000 0.770 83 E HN 0.402 8.753 8.360 -0.014 0.000 0.453 84 L N -5.235 115.971 121.223 -0.028 0.000 2.681 84 L HA 0.162 4.529 4.340 0.044 0.000 0.163 84 L C -1.183 175.645 176.870 -0.069 0.000 1.188 84 L CA 0.578 55.414 54.840 -0.006 0.000 0.944 84 L CB 1.426 43.480 42.059 -0.010 0.000 1.835 84 L HN -0.504 7.685 8.230 -0.069 0.000 0.510 85 V N -1.529 118.271 119.914 -0.189 0.000 2.852 85 V HA 0.346 3.923 4.120 -0.904 0.000 0.300 85 V C -2.551 173.337 176.094 -0.344 0.000 1.205 85 V CA -2.016 60.044 62.300 -0.399 0.000 0.940 85 V CB 2.108 33.852 31.823 -0.132 0.000 1.047 85 V HN -0.516 7.591 8.190 -0.139 0.000 0.429 86 P HA 0.545 4.850 4.420 -0.191 0.000 0.274 86 P C -1.917 175.297 177.300 -0.144 0.000 1.246 86 P CA -0.262 62.687 63.100 -0.253 0.000 0.795 86 P CB 0.728 32.278 31.700 -0.250 0.000 1.006 87 R N 0.000 120.448 120.500 -0.087 0.000 2.786 87 R HA 0.000 4.314 4.340 -0.044 0.000 0.208 87 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 87 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 87 R HN 0.000 8.220 8.270 -0.084 0.000 0.535