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 1mnl_21_A DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP V 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 3.975 3.960 0.024 0.000 0.244 1 G C 0.000 174.818 174.900 -0.137 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 E N 2.822 122.934 120.200 -0.147 0.000 2.367 2 E HA 0.511 4.383 4.350 -0.797 0.000 0.273 2 E C -1.657 174.792 176.600 -0.251 0.000 0.903 2 E CA -1.363 54.791 56.400 -0.409 0.000 0.764 2 E CB 4.298 33.849 29.700 -0.249 0.000 1.252 2 E HN 0.360 8.687 8.360 -0.055 0.000 0.446 3 W N -2.372 118.906 121.300 -0.036 0.000 2.882 3 W HA 0.520 5.254 4.660 -0.062 -0.111 0.345 3 W C -1.526 174.960 176.519 -0.056 0.000 1.125 3 W CA -2.399 54.918 57.345 -0.047 0.000 1.167 3 W CB 2.735 32.182 29.460 -0.022 0.000 1.431 3 W HN -0.047 7.298 8.180 -1.391 0.000 0.543 4 E N -1.137 119.208 120.200 0.242 0.000 2.481 4 E HA 0.219 4.684 4.350 0.192 0.000 0.301 4 E C -2.038 174.574 176.600 0.019 0.000 0.948 4 E CA -0.794 55.678 56.400 0.120 0.000 0.804 4 E CB 2.713 32.415 29.700 0.003 0.000 1.265 4 E HN 0.571 8.950 8.360 0.216 0.110 0.406 5 I N -1.983 118.579 120.570 -0.014 0.000 3.322 5 I HA 0.071 4.186 4.170 -0.092 0.000 0.296 5 I C -0.860 175.104 176.117 -0.255 0.000 1.101 5 I CA -0.252 60.986 61.300 -0.105 0.000 1.166 5 I CB 1.026 38.989 38.000 -0.062 0.000 1.475 5 I HN 0.214 8.439 8.210 0.026 0.000 0.665 6 I N -1.754 118.600 120.570 -0.359 0.000 3.861 6 I HA 0.364 4.248 4.170 -0.476 0.000 0.262 6 I C -0.904 175.077 176.117 -0.225 0.000 1.269 6 I CA -1.991 59.023 61.300 -0.477 0.000 1.140 6 I CB 0.970 38.429 38.000 -0.901 0.000 1.424 6 I HN -0.083 7.963 8.210 -0.273 0.000 0.527 7 D N 1.132 121.430 120.400 -0.170 0.000 2.952 7 D HA 0.173 4.770 4.640 -0.072 0.000 0.373 7 D C -0.826 175.451 176.300 -0.038 0.000 1.360 7 D CA -0.494 53.458 54.000 -0.081 0.000 0.788 7 D CB 0.037 40.798 40.800 -0.065 0.000 1.192 7 D HN 0.089 8.338 8.370 -0.200 0.000 0.462 8 I N -1.548 119.008 120.570 -0.023 0.000 6.224 8 I HA -0.465 3.734 4.170 0.048 0.000 0.126 8 I C -1.193 174.943 176.117 0.032 0.000 1.640 8 I CA 1.284 62.599 61.300 0.025 0.000 2.446 8 I CB -1.093 36.921 38.000 0.024 0.000 3.098 8 I HN 0.376 8.560 8.210 -0.043 0.000 0.277 9 G N 0.366 109.180 108.800 0.023 0.000 2.619 9 G HA2 0.169 4.150 3.960 0.035 0.000 0.201 9 G HA3 0.169 4.137 3.960 0.014 0.000 0.201 9 G C -1.222 173.698 174.900 0.034 0.000 1.188 9 G CA 0.579 45.694 45.100 0.026 0.000 0.663 9 G HN 0.070 8.356 8.290 0.011 0.010 0.757 10 P HA 0.033 4.475 4.420 0.037 0.000 0.213 10 P C 0.771 178.175 177.300 0.173 0.000 1.156 10 P CA 1.801 64.960 63.100 0.099 0.000 0.884 10 P CB 0.253 32.037 31.700 0.139 0.000 0.774 11 F N -2.523 117.374 119.950 -0.087 0.000 2.192 11 F HA -0.363 4.092 4.527 -0.120 0.000 0.301 11 F C 1.873 177.570 175.800 -0.171 0.000 1.079 11 F CA 3.863 61.813 58.000 -0.084 0.000 1.303 11 F CB -1.167 37.847 39.000 0.024 0.000 1.024 11 F HN 0.239 8.830 8.300 0.485 0.000 0.494 12 T N -1.722 112.844 114.554 0.020 0.000 2.622 12 T HA -0.509 3.666 4.350 -0.291 0.000 0.266 12 T C 1.990 176.330 174.700 -0.601 0.000 1.047 12 T CA 4.084 66.034 62.100 -0.250 0.000 1.159 12 T CB -0.756 68.098 68.868 -0.024 0.000 0.863 12 T HN -0.060 8.222 8.240 0.104 0.021 0.422 13 Q N 0.128 119.755 119.800 -0.288 0.000 2.364 13 Q HA -0.281 3.892 4.340 -0.277 0.000 0.207 13 Q C 2.696 178.536 176.000 -0.266 0.000 0.970 13 Q CA 2.656 58.311 55.803 -0.247 0.000 0.888 13 Q CB -0.209 28.480 28.738 -0.082 0.000 0.951 13 Q HN -0.628 7.566 8.270 -0.127 0.000 0.469 14 N N 0.878 119.404 118.700 -0.290 0.000 2.124 14 N HA -0.182 4.318 4.740 -0.400 0.000 0.188 14 N C 2.163 177.498 175.510 -0.292 0.000 1.045 14 N CA 2.680 55.495 53.050 -0.391 0.000 0.846 14 N CB 0.208 38.364 38.487 -0.551 0.000 1.020 14 N HN 0.118 8.161 8.380 -0.235 0.196 0.432 15 L N 0.177 121.240 121.223 -0.267 0.000 1.976 15 L HA -0.352 4.010 4.340 0.036 0.000 0.223 15 L C 1.929 178.773 176.870 -0.043 0.000 1.081 15 L CA 3.096 57.883 54.840 -0.088 0.000 0.784 15 L CB -0.848 41.161 42.059 -0.084 0.000 0.896 15 L HN 0.470 8.410 8.230 -0.278 0.123 0.438 16 G N -3.365 105.272 108.800 -0.273 0.000 2.513 16 G HA2 -0.487 3.803 3.960 0.304 0.000 0.219 16 G HA3 -0.487 3.512 3.960 0.065 0.000 0.219 16 G C 1.419 176.382 174.900 0.105 0.000 1.160 16 G CA 2.389 47.522 45.100 0.056 0.000 0.767 16 G HN -0.483 7.341 8.290 -0.776 0.000 0.571 17 K N 1.821 122.247 120.400 0.044 0.000 1.986 17 K HA -0.261 4.133 4.320 0.123 0.000 0.215 17 K C 1.978 178.718 176.600 0.233 0.000 1.033 17 K CA 3.082 59.450 56.287 0.135 0.000 0.962 17 K CB -0.120 32.453 32.500 0.122 0.000 0.755 17 K HN -0.964 7.164 8.250 -0.074 0.077 0.444 18 F N -1.572 118.335 119.950 -0.073 0.000 2.039 18 F HA -0.443 4.039 4.527 -0.076 0.000 0.296 18 F C 1.951 177.763 175.800 0.020 0.000 1.119 18 F CA 3.374 61.329 58.000 -0.074 0.000 1.211 18 F CB -1.146 37.746 39.000 -0.180 0.000 0.956 18 F HN -0.485 8.099 8.300 0.473 0.000 0.496 19 A N -1.517 121.477 122.820 0.289 0.000 1.859 19 A HA -0.476 4.097 4.320 0.420 0.000 0.218 19 A C 1.800 179.545 177.584 0.268 0.000 1.242 19 A CA 3.255 55.498 52.037 0.344 0.000 0.661 19 A CB -1.034 18.188 19.000 0.370 0.000 0.842 19 A HN -0.129 8.190 8.150 0.282 0.000 0.455 20 V N -2.783 117.257 119.914 0.209 0.000 2.511 20 V HA -0.363 3.837 4.120 0.132 0.000 0.257 20 V C 0.932 177.091 176.094 0.109 0.000 1.088 20 V CA 3.670 66.057 62.300 0.146 0.000 1.098 20 V CB -0.207 31.699 31.823 0.137 0.000 0.674 20 V HN -0.394 7.926 8.190 0.217 0.000 0.470 21 D N -2.720 117.734 120.400 0.091 0.000 2.394 21 D HA 0.072 4.728 4.640 0.028 0.000 0.237 21 D C 2.130 178.447 176.300 0.028 0.000 1.028 21 D CA 2.904 56.919 54.000 0.024 0.000 0.937 21 D CB 0.953 41.721 40.800 -0.054 0.000 1.072 21 D HN -0.356 7.907 8.370 0.115 0.175 0.457 22 E N -0.235 119.974 120.200 0.015 0.000 2.153 22 E HA -0.355 3.993 4.350 -0.002 0.000 0.194 22 E C 2.675 179.402 176.600 0.212 0.000 0.988 22 E CA 3.184 59.616 56.400 0.053 0.000 0.811 22 E CB -0.084 29.618 29.700 0.002 0.000 0.746 22 E HN 0.430 8.668 8.360 -0.023 0.108 0.466 23 E N 0.078 120.469 120.200 0.318 0.000 2.008 23 E HA -0.259 4.345 4.350 0.424 0.000 0.191 23 E C 2.134 178.757 176.600 0.038 0.000 0.986 23 E CA 2.758 59.306 56.400 0.247 0.000 0.807 23 E CB -0.677 29.087 29.700 0.106 0.000 0.766 23 E HN 0.669 9.056 8.360 0.285 0.144 0.450 24 N N -0.396 118.339 118.700 0.058 0.000 2.061 24 N HA -0.324 4.625 4.740 0.084 -0.159 0.193 24 N C 2.472 178.045 175.510 0.105 0.000 1.030 24 N CA 2.754 55.859 53.050 0.092 0.000 0.856 24 N CB -0.299 38.256 38.487 0.112 0.000 1.023 24 N HN -0.004 8.320 8.380 0.086 0.107 0.424 25 K N -0.114 120.331 120.400 0.075 0.000 2.032 25 K HA -0.273 4.076 4.320 0.047 0.000 0.209 25 K C 2.236 178.877 176.600 0.068 0.000 1.048 25 K CA 2.790 59.110 56.287 0.054 0.000 0.927 25 K CB -0.117 32.395 32.500 0.020 0.000 0.712 25 K HN 0.300 8.470 8.250 0.069 0.122 0.441 26 I N -3.917 116.706 120.570 0.089 0.000 2.502 26 I HA -0.294 3.930 4.170 0.090 0.000 0.258 26 I C 0.715 176.871 176.117 0.066 0.000 1.172 26 I CA 1.598 62.958 61.300 0.099 0.000 1.430 26 I CB -0.184 37.934 38.000 0.195 0.000 1.086 26 I HN 0.112 8.174 8.210 0.108 0.214 0.440 27 G N -2.376 106.463 108.800 0.064 0.000 2.148 27 G HA2 -0.215 3.858 3.960 0.168 0.000 0.120 27 G HA3 -0.215 3.780 3.960 0.057 0.000 0.120 27 G C -0.877 174.008 174.900 -0.024 0.000 1.034 27 G CA -0.512 44.636 45.100 0.080 0.000 0.710 27 G HN -0.326 7.810 8.290 0.072 0.198 0.495 28 Q N 0.102 119.857 119.800 -0.075 0.000 2.943 28 Q HA 0.283 4.418 4.340 -0.341 0.000 0.327 28 Q C -0.957 174.932 176.000 -0.185 0.000 0.937 28 Q CA -2.175 53.483 55.803 -0.242 0.000 0.914 28 Q CB 0.242 28.782 28.738 -0.329 0.000 1.339 28 Q HN -0.335 7.732 8.270 -0.012 0.196 0.417 29 Y N -1.101 119.172 120.300 -0.045 0.000 2.537 29 Y HA 0.086 4.623 4.550 -0.022 0.000 0.303 29 Y C 0.227 176.114 175.900 -0.021 0.000 1.176 29 Y CA -2.082 56.002 58.100 -0.026 0.000 1.273 29 Y CB -1.074 37.376 38.460 -0.017 0.000 1.110 29 Y HN -0.264 7.667 8.280 -0.581 0.000 0.518 30 G N 1.182 109.776 108.800 -0.344 0.000 2.599 30 G HA2 -0.289 3.503 3.960 -0.280 0.000 0.219 30 G HA3 -0.289 3.552 3.960 -0.197 0.000 0.219 30 G C 0.244 175.130 174.900 -0.023 0.000 1.193 30 G CA 1.650 46.623 45.100 -0.212 0.000 0.778 30 G HN 0.268 8.194 8.290 -0.420 0.112 0.589 31 R N -4.794 115.705 120.500 -0.002 0.000 5.615 31 R HA 0.101 4.475 4.340 0.056 0.000 0.087 31 R C -1.065 175.259 176.300 0.041 0.000 0.786 31 R CA -0.329 55.789 56.100 0.031 0.000 0.846 31 R CB 1.347 31.650 30.300 0.006 0.000 1.105 31 R HN 0.079 8.332 8.270 -0.027 0.000 0.383 32 L N -1.879 119.363 121.223 0.030 0.000 2.183 32 L HA 0.240 4.627 4.340 0.078 0.000 0.253 32 L C -1.004 175.913 176.870 0.077 0.000 1.048 32 L CA -0.711 54.165 54.840 0.060 0.000 0.890 32 L CB 2.500 44.585 42.059 0.043 0.000 1.476 32 L HN 0.030 8.266 8.230 0.011 0.000 0.455 33 T N -1.402 113.239 114.554 0.145 0.000 4.003 33 T HA 0.102 4.544 4.350 0.154 0.000 0.239 33 T C -1.056 173.842 174.700 0.330 0.000 0.992 33 T CA 0.216 62.437 62.100 0.202 0.000 1.317 33 T CB 0.771 69.775 68.868 0.227 0.000 0.940 33 T HN 0.214 8.559 8.240 0.175 0.000 0.593 34 F N 0.424 120.397 119.950 0.037 0.000 3.773 34 F HA 0.155 4.698 4.527 0.026 0.000 0.453 34 F C -2.797 172.985 175.800 -0.031 0.000 0.840 34 F CA 0.235 58.248 58.000 0.022 0.000 1.623 34 F CB 0.253 39.286 39.000 0.055 0.000 2.684 34 F HN -0.600 7.781 8.300 0.135 0.000 0.794 35 N N 3.255 121.714 118.700 -0.402 0.000 2.529 35 N HA 0.050 4.425 4.740 -0.608 0.000 0.231 35 N C 0.115 175.333 175.510 -0.486 0.000 1.072 35 N CA 0.687 53.439 53.050 -0.498 0.000 0.854 35 N CB 1.298 39.600 38.487 -0.310 0.000 1.465 35 N HN -0.063 8.120 8.380 -0.232 0.058 0.452 36 K N -0.871 119.247 120.400 -0.469 0.000 1.997 36 K HA -0.113 3.988 4.320 -0.365 0.000 0.219 36 K C -0.358 176.116 176.600 -0.210 0.000 1.023 36 K CA 1.749 57.783 56.287 -0.421 0.000 1.003 36 K CB 0.442 32.450 32.500 -0.821 0.000 0.842 36 K HN -0.366 7.448 8.250 -0.495 0.139 0.445 37 V N -4.791 115.088 119.914 -0.059 0.000 3.253 37 V HA 0.104 4.289 4.120 0.108 0.000 0.300 37 V C -2.096 174.098 176.094 0.167 0.000 1.398 37 V CA -0.815 61.532 62.300 0.078 0.000 1.067 37 V CB 3.819 35.665 31.823 0.039 0.000 1.102 37 V HN 0.288 8.348 8.190 -0.056 0.097 0.455 38 I N 1.353 122.027 120.570 0.173 0.000 2.623 38 I HA 0.238 4.472 4.170 0.108 0.000 0.275 38 I C -1.654 174.492 176.117 0.049 0.000 1.108 38 I CA -1.086 60.292 61.300 0.129 0.000 1.120 38 I CB -0.010 38.096 38.000 0.178 0.000 1.249 38 I HN 0.281 8.592 8.210 0.169 0.000 0.500 39 R N 6.866 127.348 120.500 -0.029 0.000 2.119 39 R HA 0.246 4.572 4.340 -0.023 0.000 0.202 39 R C -1.309 174.929 176.300 -0.104 0.000 1.114 39 R CA 2.125 58.190 56.100 -0.059 0.000 1.089 39 R CB -0.233 30.023 30.300 -0.074 0.000 1.000 39 R HN 0.252 8.482 8.270 -0.067 0.000 0.487 40 P HA 0.170 4.520 4.420 -0.117 0.000 0.220 40 P C -2.143 175.101 177.300 -0.093 0.000 1.778 40 P CA -1.167 61.794 63.100 -0.231 0.000 0.912 40 P CB -2.000 29.326 31.700 -0.623 0.000 1.861 41 C N -2.181 117.108 119.300 -0.018 0.000 2.273 41 C HA 0.220 4.805 4.460 0.071 -0.083 0.328 41 C C -1.461 173.572 174.990 0.071 0.000 1.275 41 C CA -2.498 56.568 59.018 0.080 0.000 1.704 41 C CB 1.665 29.517 27.740 0.187 0.000 2.326 41 C HN -0.213 7.903 8.230 -0.030 0.096 0.517 42 M N 4.007 123.651 119.600 0.074 0.000 2.852 42 M HA 0.237 4.712 4.480 -0.010 0.000 0.301 42 M C -1.612 174.826 176.300 0.230 0.000 1.229 42 M CA -0.817 54.522 55.300 0.065 0.000 0.832 42 M CB 4.308 36.925 32.600 0.029 0.000 1.726 42 M HN 0.882 9.193 8.290 0.035 0.000 0.497 43 K N -0.921 119.612 120.400 0.222 0.000 2.508 43 K HA 0.534 5.170 4.320 0.526 0.000 0.260 43 K C -2.415 174.305 176.600 0.200 0.000 0.949 43 K CA -1.303 55.210 56.287 0.377 0.000 0.834 43 K CB 4.046 36.834 32.500 0.480 0.000 1.365 43 K HN 0.061 8.383 8.250 0.121 0.000 0.437 44 K N 4.815 125.305 120.400 0.150 0.000 2.731 44 K HA 0.433 4.963 4.320 0.105 -0.147 0.257 44 K C -1.821 174.746 176.600 -0.055 0.000 1.032 44 K CA -0.235 56.106 56.287 0.089 0.000 0.983 44 K CB 2.790 35.390 32.500 0.167 0.000 1.248 44 K HN 0.160 8.533 8.250 0.205 0.000 0.484 45 T N 6.262 120.672 114.554 -0.241 0.000 2.907 45 T HA 0.234 4.509 4.350 -0.257 -0.079 0.284 45 T C -1.285 173.366 174.700 -0.081 0.000 1.004 45 T CA -0.517 61.387 62.100 -0.326 0.000 1.063 45 T CB 2.153 70.565 68.868 -0.760 0.000 0.992 45 T HN -0.102 7.981 8.240 -0.261 0.000 0.483 46 I N 3.212 123.818 120.570 0.059 0.000 3.517 46 I HA 0.156 4.402 4.170 0.127 0.000 0.346 46 I C -1.886 174.377 176.117 0.244 0.000 1.510 46 I CA -1.504 59.881 61.300 0.142 0.000 1.090 46 I CB 0.108 38.176 38.000 0.113 0.000 1.506 46 I HN 0.322 8.464 8.210 0.080 0.116 0.477 47 Y N -0.438 119.849 120.300 -0.021 0.000 2.286 47 Y HA 0.086 4.783 4.550 -0.007 -0.150 0.347 47 Y C -1.030 174.833 175.900 -0.062 0.000 1.351 47 Y CA -3.215 54.861 58.100 -0.040 0.000 1.640 47 Y CB 0.452 38.857 38.460 -0.093 0.000 1.560 47 Y HN -0.773 7.708 8.280 0.461 0.075 0.574 48 E N 1.108 121.008 120.200 -0.500 0.000 2.029 48 E HA -0.230 3.926 4.350 -0.323 0.000 0.217 48 E C -0.302 175.711 176.600 -0.978 0.000 0.903 48 E CA 2.225 58.294 56.400 -0.552 0.000 1.062 48 E CB 1.216 30.697 29.700 -0.366 0.000 0.908 48 E HN 0.215 8.375 8.360 -0.333 0.000 0.569 49 N N -3.841 114.311 118.700 -0.913 0.000 2.493 49 N HA -0.041 4.114 4.740 -0.975 0.000 0.313 49 N C -0.806 174.499 175.510 -0.343 0.000 0.648 49 N CA 0.981 53.613 53.050 -0.697 0.000 0.686 49 N CB 1.138 39.413 38.487 -0.354 0.000 2.364 49 N HN -0.358 7.621 8.380 -0.669 0.000 1.326 50 E N -2.475 117.579 120.200 -0.243 0.000 2.794 50 E HA 0.255 4.547 4.350 -0.097 0.000 0.203 50 E C -0.834 175.699 176.600 -0.111 0.000 0.953 50 E CA 0.264 56.587 56.400 -0.129 0.000 1.284 50 E CB 0.768 30.414 29.700 -0.089 0.000 1.077 50 E HN -0.150 8.055 8.360 -0.259 0.000 0.508 51 R N -0.785 119.630 120.500 -0.143 0.000 2.412 51 R HA 0.197 4.491 4.340 -0.076 0.000 0.212 51 R C -1.337 174.902 176.300 -0.102 0.000 0.878 51 R CA 1.499 57.537 56.100 -0.103 0.000 1.022 51 R CB 0.852 31.092 30.300 -0.100 0.000 1.265 51 R HN -0.160 7.988 8.270 -0.204 0.000 0.620 52 E N -4.015 116.097 120.200 -0.147 0.000 2.238 52 E HA 0.038 4.331 4.350 -0.095 0.000 0.252 52 E C -2.475 174.016 176.600 -0.183 0.000 1.317 52 E CA -1.163 55.162 56.400 -0.126 0.000 0.921 52 E CB 1.684 31.332 29.700 -0.088 0.000 1.626 52 E HN -0.418 7.817 8.360 -0.209 0.000 0.488 53 I N -1.683 118.787 120.570 -0.168 0.000 2.785 53 I HA 0.168 4.246 4.170 -0.154 0.000 0.302 53 I C -1.374 174.708 176.117 -0.059 0.000 1.069 53 I CA -1.865 59.292 61.300 -0.239 0.000 1.045 53 I CB 2.139 39.699 38.000 -0.734 0.000 1.236 53 I HN 0.101 8.243 8.210 -0.115 0.000 0.429 54 K N 3.421 123.870 120.400 0.083 0.000 2.642 54 K HA 0.100 4.511 4.320 0.152 0.000 0.214 54 K C -0.768 176.023 176.600 0.318 0.000 1.451 54 K CA 0.316 56.709 56.287 0.177 0.000 0.917 54 K CB 2.065 34.631 32.500 0.109 0.000 1.779 54 K HN 0.034 8.369 8.250 0.142 0.000 0.447 55 G N -4.041 104.961 108.800 0.336 0.000 2.733 55 G HA2 0.416 4.733 3.960 0.361 0.000 0.288 55 G HA3 0.416 4.517 3.960 0.235 0.000 0.288 55 G C -2.345 172.813 174.900 0.429 0.000 1.373 55 G CA -1.173 44.134 45.100 0.344 0.000 0.895 55 G HN -0.666 7.789 8.290 0.305 0.017 0.479 56 Y N 0.120 120.542 120.300 0.203 0.000 2.532 56 Y HA 0.222 4.864 4.550 0.153 0.000 0.318 56 Y C -1.878 174.083 175.900 0.101 0.000 1.138 56 Y CA -0.489 57.707 58.100 0.160 0.000 1.306 56 Y CB 1.830 40.395 38.460 0.174 0.000 1.106 56 Y HN 0.470 8.842 8.280 0.318 0.099 0.588 57 E N 4.330 124.645 120.200 0.193 0.000 2.254 57 E HA 0.954 5.695 4.350 0.246 -0.243 0.261 57 E C -2.163 174.622 176.600 0.307 0.000 1.051 57 E CA -2.371 54.166 56.400 0.228 0.000 0.902 57 E CB 3.597 33.391 29.700 0.157 0.000 1.168 57 E HN -0.392 8.025 8.360 0.095 0.000 0.423 58 Y N -2.195 118.164 120.300 0.097 0.000 2.750 58 Y HA 0.372 5.068 4.550 0.115 -0.077 0.335 58 Y C -2.771 173.179 175.900 0.083 0.000 1.252 58 Y CA -1.719 56.449 58.100 0.112 0.000 1.064 58 Y CB 2.576 41.130 38.460 0.156 0.000 1.321 58 Y HN -0.218 8.332 8.280 0.450 0.000 0.451 59 Q N -0.985 118.559 119.800 -0.428 0.000 2.292 59 Q HA 0.319 4.363 4.340 -0.493 0.000 0.270 59 Q C -2.478 173.155 176.000 -0.613 0.000 1.024 59 Q CA -0.732 54.775 55.803 -0.494 0.000 0.768 59 Q CB 3.964 32.613 28.738 -0.148 0.000 1.250 59 Q HN 0.015 8.169 8.270 -0.194 0.000 0.447 60 L N 4.911 125.759 121.223 -0.625 0.000 2.581 60 L HA 0.374 4.654 4.340 -0.100 0.000 0.241 60 L C -2.126 174.792 176.870 0.081 0.000 1.265 60 L CA -0.379 54.323 54.840 -0.230 0.000 0.954 60 L CB 1.804 43.728 42.059 -0.226 0.000 1.269 60 L HN 0.063 7.938 8.230 -0.592 0.000 0.475 61 Y N 7.589 127.877 120.300 -0.019 0.000 2.650 61 Y HA 0.301 5.029 4.550 0.111 -0.111 0.342 61 Y C -1.765 174.197 175.900 0.104 0.000 1.110 61 Y CA -1.176 56.961 58.100 0.063 0.000 1.438 61 Y CB -1.000 37.476 38.460 0.027 0.000 1.181 61 Y HN -0.370 8.018 8.280 0.180 0.000 0.526 62 V N 2.875 122.946 119.914 0.262 0.000 3.150 62 V HA 0.597 4.611 4.120 -0.177 0.000 0.312 62 V C -3.125 173.119 176.094 0.250 0.000 1.556 62 V CA -1.704 60.640 62.300 0.074 0.000 0.987 62 V CB 2.299 34.207 31.823 0.142 0.000 1.030 62 V HN 0.708 9.085 8.190 0.491 0.108 0.483 63 Y N -0.580 119.747 120.300 0.045 0.000 2.441 63 Y HA 0.624 5.438 4.550 -0.048 -0.293 0.334 63 Y C -2.205 173.717 175.900 0.037 0.000 1.061 63 Y CA -2.037 56.066 58.100 0.004 0.000 1.032 63 Y CB 3.224 41.672 38.460 -0.020 0.000 1.266 63 Y HN -0.154 8.268 8.280 0.237 0.000 0.441 64 A N 7.113 129.923 122.820 -0.017 0.000 3.474 64 A HA 0.353 4.676 4.320 -0.192 -0.118 0.187 64 A C -0.803 176.556 177.584 -0.374 0.000 1.195 64 A CA 0.395 52.334 52.037 -0.162 0.000 1.405 64 A CB 1.276 20.347 19.000 0.119 0.000 1.629 64 A HN -0.293 8.020 8.150 0.271 0.000 0.632 65 S N -2.100 113.508 115.700 -0.153 0.000 2.492 65 S HA -0.047 4.290 4.470 -0.223 0.000 0.218 65 S C -0.677 173.904 174.600 -0.031 0.000 1.016 65 S CA 1.974 60.092 58.200 -0.137 0.000 0.916 65 S CB 0.833 63.985 63.200 -0.080 0.000 0.791 65 S HN -0.038 8.247 8.310 -0.043 0.000 0.513 66 D N -2.426 117.983 120.400 0.016 0.000 2.640 66 D HA 0.113 4.784 4.640 0.051 0.000 0.282 66 D C -1.777 174.505 176.300 -0.030 0.000 1.558 66 D CA 0.247 54.265 54.000 0.030 0.000 0.820 66 D CB 1.054 41.862 40.800 0.013 0.000 1.243 66 D HN -0.353 8.030 8.370 0.021 0.000 0.456 67 K N 0.574 120.940 120.400 -0.058 0.000 2.533 67 K HA 0.199 3.965 4.320 -0.924 0.000 0.207 67 K C -1.648 174.497 176.600 -0.758 0.000 1.052 67 K CA -1.201 54.813 56.287 -0.454 0.000 1.030 67 K CB -1.104 31.536 32.500 0.234 0.000 1.522 67 K HN -0.174 8.110 8.250 0.057 0.000 0.543 68 L N 6.514 127.010 121.223 -1.212 0.000 2.583 68 L HA 0.057 4.137 4.340 -0.432 0.000 0.239 68 L C -1.346 175.215 176.870 -0.515 0.000 1.347 68 L CA 0.027 54.449 54.840 -0.697 0.000 1.246 68 L CB -1.709 40.013 42.059 -0.562 0.000 1.496 68 L HN 0.345 7.733 8.230 -1.403 0.000 0.413 69 F N -4.879 115.199 119.950 0.213 0.000 4.422 69 F HA 0.212 4.811 4.527 0.120 0.000 0.299 69 F C -2.814 173.144 175.800 0.262 0.000 0.968 69 F CA -1.408 56.695 58.000 0.171 0.000 0.829 69 F CB 0.462 39.507 39.000 0.076 0.000 2.058 69 F HN -0.242 7.937 8.300 -0.110 0.055 0.381 70 R N 2.419 123.295 120.500 0.628 0.000 2.502 70 R HA 0.551 5.345 4.340 0.373 -0.231 0.300 70 R C -1.965 174.413 176.300 0.130 0.000 0.984 70 R CA -1.823 54.463 56.100 0.310 0.000 0.882 70 R CB 3.842 34.199 30.300 0.094 0.000 1.180 70 R HN 0.412 8.818 8.270 0.419 0.116 0.444 71 A N 8.202 131.111 122.820 0.149 0.000 2.376 71 A HA 0.251 4.675 4.320 -0.266 -0.263 0.298 71 A C -1.080 176.462 177.584 -0.070 0.000 1.271 71 A CA -0.821 51.203 52.037 -0.021 0.000 0.926 71 A CB 0.365 19.491 19.000 0.210 0.000 1.141 71 A HN 0.137 8.412 8.150 0.209 0.000 0.539 72 D N 4.299 124.588 120.400 -0.184 0.000 2.348 72 D HA 0.283 5.055 4.640 -0.026 -0.147 0.249 72 D C -1.060 175.375 176.300 0.224 0.000 1.110 72 D CA -0.029 53.983 54.000 0.020 0.000 0.967 72 D CB 2.998 43.740 40.800 -0.096 0.000 1.139 72 D HN -0.675 7.359 8.370 -0.403 0.094 0.466 73 I N 1.782 122.585 120.570 0.388 0.000 2.675 73 I HA 0.246 4.697 4.170 0.042 -0.255 0.284 73 I C -2.593 173.610 176.117 0.143 0.000 1.285 73 I CA -0.714 60.666 61.300 0.134 0.000 1.079 73 I CB 2.770 40.683 38.000 -0.146 0.000 1.318 73 I HN -0.289 8.235 8.210 0.524 0.000 0.439 74 S N 8.039 123.789 115.700 0.084 0.000 2.456 74 S HA 0.336 4.891 4.470 0.143 0.000 0.316 74 S C -1.854 172.783 174.600 0.063 0.000 1.089 74 S CA -1.248 57.010 58.200 0.096 0.000 1.101 74 S CB 1.814 65.057 63.200 0.072 0.000 0.995 74 S HN 0.056 8.394 8.310 0.045 0.000 0.468 75 E N 6.459 126.714 120.200 0.091 0.000 2.274 75 E HA 0.410 5.036 4.350 0.010 -0.270 0.269 75 E C -1.056 175.595 176.600 0.085 0.000 0.891 75 E CA -0.930 55.492 56.400 0.037 0.000 0.784 75 E CB 4.154 33.833 29.700 -0.035 0.000 1.225 75 E HN 0.377 8.724 8.360 0.153 0.105 0.412 76 D N 5.847 126.289 120.400 0.070 0.000 1.944 76 D HA -0.158 4.588 4.640 0.177 0.000 0.262 76 D C -1.026 175.382 176.300 0.181 0.000 1.127 76 D CA 2.816 56.897 54.000 0.135 0.000 0.957 76 D CB 0.744 41.602 40.800 0.095 0.000 1.227 76 D HN -0.066 8.406 8.370 0.039 -0.079 0.483 77 Y N -3.321 117.031 120.300 0.088 0.000 3.151 77 Y HA 0.004 4.600 4.550 0.076 0.000 0.174 77 Y C -0.276 175.663 175.900 0.064 0.000 1.019 77 Y CA 1.800 59.955 58.100 0.090 0.000 1.749 77 Y CB 1.940 40.487 38.460 0.145 0.000 1.366 77 Y HN -0.486 7.923 8.280 0.216 0.000 0.326 78 K N 0.398 120.982 120.400 0.306 0.000 2.029 78 K HA -0.074 4.353 4.320 0.179 0.000 0.205 78 K C 1.907 178.575 176.600 0.113 0.000 1.042 78 K CA 3.089 59.479 56.287 0.171 0.000 0.949 78 K CB 0.490 33.055 32.500 0.108 0.000 0.740 78 K HN -0.544 7.888 8.250 0.302 0.000 0.442 79 T N -0.321 114.292 114.554 0.097 0.000 3.160 79 T HA -0.081 4.300 4.350 0.052 0.000 0.257 79 T C -0.055 174.678 174.700 0.056 0.000 1.147 79 T CA 1.146 63.285 62.100 0.064 0.000 1.064 79 T CB -0.433 68.469 68.868 0.057 0.000 0.949 79 T HN -0.291 8.120 8.240 0.112 -0.105 0.526 80 R N -3.959 116.581 120.500 0.067 0.000 3.758 80 R HA -0.389 3.962 4.340 0.018 0.000 0.299 80 R C 0.387 176.701 176.300 0.024 0.000 1.182 80 R CA 0.210 56.329 56.100 0.031 0.000 0.809 80 R CB -3.185 27.125 30.300 0.017 0.000 1.249 80 R HN 0.132 8.351 8.270 0.101 0.111 0.497 81 G N -1.980 106.846 108.800 0.043 0.000 2.853 81 G HA2 -0.352 3.629 3.960 0.035 0.000 0.234 81 G HA3 -0.352 3.836 3.960 0.049 -0.198 0.234 81 G C -0.457 174.455 174.900 0.020 0.000 1.198 81 G CA 1.697 46.819 45.100 0.037 0.000 0.767 81 G HN -0.210 8.248 8.290 0.064 -0.130 0.657 82 R N -4.114 116.394 120.500 0.013 0.000 2.921 82 R HA 0.101 4.436 4.340 -0.009 0.000 0.268 82 R C -1.990 174.298 176.300 -0.020 0.000 1.008 82 R CA -0.725 55.373 56.100 -0.003 0.000 0.876 82 R CB 2.424 32.729 30.300 0.008 0.000 1.395 82 R HN -0.314 8.054 8.270 0.020 -0.086 0.443 83 K N -0.305 120.078 120.400 -0.029 0.000 2.553 83 K HA 0.489 4.895 4.320 -0.054 -0.118 0.250 83 K C -1.729 174.847 176.600 -0.041 0.000 0.953 83 K CA -0.213 56.042 56.287 -0.054 0.000 0.800 83 K CB 2.077 34.525 32.500 -0.088 0.000 1.243 83 K HN 0.159 8.396 8.250 -0.022 0.000 0.435 84 L N 1.339 122.541 121.223 -0.035 0.000 3.079 84 L HA 0.336 4.668 4.340 -0.014 0.000 0.278 84 L C -2.785 174.072 176.870 -0.023 0.000 1.026 84 L CA -0.632 54.198 54.840 -0.017 0.000 0.963 84 L CB 4.061 46.120 42.059 -0.001 0.000 1.526 84 L HN -0.040 8.168 8.230 -0.037 0.000 0.397 85 L N -4.162 117.043 121.223 -0.030 0.000 2.630 85 L HA 0.603 4.915 4.340 -0.081 -0.020 0.258 85 L C -2.025 174.664 176.870 -0.301 0.000 1.072 85 L CA -1.536 53.225 54.840 -0.131 0.000 0.885 85 L CB 3.866 45.858 42.059 -0.112 0.000 1.502 85 L HN 0.001 8.234 8.230 0.006 0.000 0.406 86 R N -2.256 117.854 120.500 -0.650 0.000 2.906 86 R HA 0.326 4.440 4.340 -0.377 0.000 0.258 86 R C -1.875 173.539 176.300 -1.476 0.000 1.156 86 R CA -1.590 54.074 56.100 -0.726 0.000 0.996 86 R CB 4.041 34.154 30.300 -0.311 0.000 1.259 86 R HN 0.319 8.207 8.270 -0.581 0.034 0.462 87 F N -3.748 116.030 119.950 -0.287 0.000 2.706 87 F HA 0.241 4.677 4.527 -0.332 -0.108 0.365 87 F C -1.550 173.051 175.800 -1.998 0.000 1.469 87 F CA -0.580 57.008 58.000 -0.688 0.000 1.110 87 F CB 0.434 39.330 39.000 -0.173 0.000 1.893 87 F HN 0.335 8.488 8.300 -0.246 0.000 0.573 88 N N -0.490 117.487 118.700 -1.204 0.000 3.587 88 N HA 0.133 4.072 4.740 -1.335 0.000 0.339 88 N C -0.939 174.400 175.510 -0.285 0.000 1.636 88 N CA -0.325 52.194 53.050 -0.885 0.000 0.788 88 N CB 2.716 40.958 38.487 -0.410 0.000 2.205 88 N HN -0.509 7.464 8.380 -0.678 0.000 0.600 89 G N -1.339 107.382 108.800 -0.131 0.000 2.324 89 G HA2 -0.256 3.649 3.960 -0.092 0.000 0.292 89 G HA3 -0.256 3.634 3.960 -0.117 0.000 0.292 89 G C -1.946 172.917 174.900 -0.061 0.000 1.079 89 G CA -0.183 44.860 45.100 -0.095 0.000 1.026 89 G HN 0.341 8.556 8.290 -0.124 0.000 0.506 90 P HA 0.043 4.673 4.420 0.205 -0.087 0.282 90 P C -0.288 176.929 177.300 -0.139 0.000 1.286 90 P CA -0.746 62.401 63.100 0.080 0.000 0.777 90 P CB 1.019 32.817 31.700 0.163 0.000 1.184 91 V N 0.000 119.847 119.914 -0.111 0.000 2.409 91 V HA 0.000 3.957 4.120 -0.272 0.000 0.244 91 V CA 0.000 62.224 62.300 -0.127 0.000 1.235 91 V CB 0.000 31.832 31.823 0.014 0.000 1.184 91 V HN 0.000 8.176 8.190 -0.023 0.000 0.556