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 2jya_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAKIYRPAK TAMQSGTAKT NVWVLEFDAE VPRKIDPIMG YTSSSDMKQQ DATA SEQUENCE VKLTFETQEQ AEAYAQRKGI EYRVILPKEA 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 4.542 4.480 0.104 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.688 32.600 0.147 0.000 1.302 2 S N -0.390 115.396 115.700 0.144 0.000 2.433 2 S HA 0.658 5.436 4.470 0.136 -0.226 0.310 2 S C -0.354 174.384 174.600 0.230 0.000 1.097 2 S CA -1.793 56.498 58.200 0.152 0.000 1.103 2 S CB 2.057 65.322 63.200 0.108 0.000 0.992 2 S HN -0.057 8.337 8.310 0.139 0.000 0.469 3 A N 4.564 127.540 122.820 0.259 0.000 2.276 3 A HA 0.601 5.319 4.320 0.406 -0.154 0.316 3 A C -1.553 176.216 177.584 0.309 0.000 1.229 3 A CA -1.749 50.482 52.037 0.323 0.000 0.851 3 A CB 1.988 21.144 19.000 0.260 0.000 1.165 3 A HN 0.760 9.051 8.150 0.236 0.000 0.513 4 K N 3.643 124.241 120.400 0.330 0.000 2.265 4 K HA 1.033 5.812 4.320 0.302 -0.278 0.267 4 K C -1.168 175.710 176.600 0.463 0.000 0.994 4 K CA -2.272 54.223 56.287 0.346 0.000 0.860 4 K CB 2.039 34.697 32.500 0.262 0.000 1.099 4 K HN 0.720 9.190 8.250 0.367 0.000 0.448 5 I N 4.347 125.164 120.570 0.412 0.000 2.339 5 I HA 0.633 5.157 4.170 0.311 -0.168 0.290 5 I C -1.295 175.158 176.117 0.561 0.000 0.994 5 I CA -0.987 60.542 61.300 0.381 0.000 1.191 5 I CB 0.993 39.104 38.000 0.186 0.000 1.343 5 I HN -0.147 8.283 8.210 0.367 0.000 0.458 6 Y N 2.542 123.074 120.300 0.388 0.000 2.638 6 Y HA 0.873 5.843 4.550 0.284 -0.249 0.335 6 Y C -2.253 173.664 175.900 0.029 0.000 1.155 6 Y CA -2.968 55.273 58.100 0.235 0.000 1.046 6 Y CB 3.368 41.902 38.460 0.123 0.000 1.303 6 Y HN 0.640 8.985 8.280 0.108 0.000 0.460 7 R N 0.893 121.292 120.500 -0.168 0.000 2.352 7 R HA 0.659 4.783 4.340 -0.360 0.000 0.304 7 R C -2.356 173.890 176.300 -0.091 0.000 1.104 7 R CA -3.303 52.578 56.100 -0.365 0.000 0.991 7 R CB 2.310 32.142 30.300 -0.780 0.000 1.140 7 R HN 0.609 8.839 8.270 -0.067 0.000 0.540 8 P HA 0.239 4.716 4.420 0.095 0.000 0.274 8 P C -1.141 176.158 177.300 -0.001 0.000 1.256 8 P CA -0.732 62.423 63.100 0.091 0.000 0.795 8 P CB 1.309 33.128 31.700 0.197 0.000 1.038 9 A N -1.359 121.462 122.820 0.002 0.000 1.902 9 A HA -0.187 4.115 4.320 -0.030 0.000 0.217 9 A C 0.241 177.816 177.584 -0.014 0.000 1.181 9 A CA 1.820 53.848 52.037 -0.015 0.000 0.623 9 A CB -0.017 18.978 19.000 -0.008 0.000 0.818 9 A HN 0.160 8.320 8.150 0.017 0.000 0.443 10 K N -1.199 119.202 120.400 0.001 0.000 2.367 10 K HA 0.138 4.451 4.320 -0.011 0.000 0.263 10 K C -1.453 175.152 176.600 0.009 0.000 1.000 10 K CA -0.945 55.342 56.287 0.000 0.000 0.891 10 K CB -0.056 32.447 32.500 0.005 0.000 1.117 10 K HN -0.455 7.803 8.250 0.013 0.000 0.443 11 T N -0.093 114.453 114.554 -0.013 0.000 2.922 11 T HA 0.070 4.414 4.350 -0.011 0.000 0.285 11 T C 0.129 174.818 174.700 -0.019 0.000 1.005 11 T CA -1.807 60.278 62.100 -0.025 0.000 1.061 11 T CB 1.477 70.307 68.868 -0.063 0.000 1.007 11 T HN 0.048 8.275 8.240 -0.022 0.000 0.502 12 A N 2.789 125.594 122.820 -0.024 0.000 2.541 12 A HA -0.016 4.298 4.320 -0.010 0.000 0.293 12 A C 0.055 177.617 177.584 -0.038 0.000 1.307 12 A CA 0.458 52.481 52.037 -0.024 0.000 0.978 12 A CB -0.573 18.412 19.000 -0.027 0.000 1.111 12 A HN 0.293 8.421 8.150 -0.037 0.000 0.535 13 M N 2.135 121.718 119.600 -0.030 0.000 2.319 13 M HA -0.188 4.271 4.480 -0.035 0.000 0.265 13 M C 0.012 176.291 176.300 -0.036 0.000 1.068 13 M CA 1.313 56.594 55.300 -0.032 0.000 1.118 13 M CB 0.859 33.445 32.600 -0.024 0.000 1.395 13 M HN -0.261 8.016 8.290 -0.022 0.000 0.435 14 Q N -1.738 118.041 119.800 -0.035 0.000 2.401 14 Q HA -0.334 3.984 4.340 -0.036 0.000 0.355 14 Q C -0.728 175.251 176.000 -0.035 0.000 1.355 14 Q CA 0.380 56.159 55.803 -0.040 0.000 0.971 14 Q CB -1.014 27.689 28.738 -0.058 0.000 1.102 14 Q HN -0.246 7.980 8.270 -0.030 0.027 0.309 15 S N 1.675 117.359 115.700 -0.027 0.000 3.380 15 S HA -0.326 4.132 4.470 -0.020 0.000 0.300 15 S C -0.047 174.540 174.600 -0.021 0.000 1.255 15 S CA 1.180 59.367 58.200 -0.023 0.000 0.963 15 S CB -0.489 62.697 63.200 -0.024 0.000 1.106 15 S HN 0.571 8.866 8.310 -0.025 0.000 0.629 16 G N -1.537 107.250 108.800 -0.022 0.000 2.198 16 G HA2 -0.332 3.616 3.960 -0.020 0.000 0.260 16 G HA3 -0.332 3.618 3.960 -0.017 0.000 0.260 16 G C 0.272 175.160 174.900 -0.021 0.000 1.025 16 G CA 0.856 45.944 45.100 -0.020 0.000 0.769 16 G HN 0.109 8.332 8.290 -0.023 0.053 0.507 17 T N -1.221 113.318 114.554 -0.025 0.000 2.894 17 T HA -0.176 4.161 4.350 -0.021 0.000 0.258 17 T C 0.663 175.349 174.700 -0.024 0.000 1.043 17 T CA 0.340 62.425 62.100 -0.025 0.000 1.141 17 T CB 0.711 69.560 68.868 -0.032 0.000 0.873 17 T HN -0.470 7.730 8.240 -0.029 0.023 0.449 18 A N 2.456 125.259 122.820 -0.028 0.000 2.488 18 A HA -0.139 4.168 4.320 -0.022 0.000 0.249 18 A C -0.587 176.984 177.584 -0.021 0.000 1.083 18 A CA 0.426 52.447 52.037 -0.025 0.000 0.768 18 A CB 0.683 19.664 19.000 -0.032 0.000 1.017 18 A HN -0.444 7.687 8.150 -0.032 0.000 0.496 19 K N 2.751 123.141 120.400 -0.016 0.000 2.107 19 K HA 0.049 4.360 4.320 -0.015 0.000 0.211 19 K C 0.952 177.541 176.600 -0.019 0.000 1.024 19 K CA 0.207 56.485 56.287 -0.014 0.000 0.953 19 K CB -0.355 32.140 32.500 -0.008 0.000 0.831 19 K HN 0.253 8.495 8.250 -0.013 0.000 0.454 20 T N 0.347 114.890 114.554 -0.017 0.000 2.771 20 T HA 0.049 4.382 4.350 -0.029 0.000 0.290 20 T C -0.218 174.453 174.700 -0.048 0.000 1.005 20 T CA -1.053 61.031 62.100 -0.027 0.000 0.944 20 T CB 0.615 69.472 68.868 -0.017 0.000 1.147 20 T HN -0.540 7.694 8.240 -0.010 0.000 0.534 21 N N 1.040 119.693 118.700 -0.077 0.000 2.410 21 N HA -0.297 4.378 4.740 -0.107 0.000 0.281 21 N C -1.055 174.354 175.510 -0.169 0.000 1.241 21 N CA 0.760 53.732 53.050 -0.130 0.000 0.998 21 N CB -0.737 37.648 38.487 -0.171 0.000 1.376 21 N HN 0.181 8.518 8.380 -0.072 0.000 0.490 22 V N 1.693 121.545 119.914 -0.105 0.000 2.924 22 V HA -0.154 3.983 4.120 0.028 0.000 0.305 22 V C -0.839 175.198 176.094 -0.094 0.000 1.073 22 V CA 0.361 62.637 62.300 -0.039 0.000 1.098 22 V CB 1.302 33.121 31.823 -0.007 0.000 1.000 22 V HN -0.554 7.587 8.190 -0.082 0.000 0.484 23 W N 6.640 127.917 121.300 -0.037 0.000 2.311 23 W HA 0.117 4.884 4.660 -0.112 -0.175 0.310 23 W C -0.633 175.812 176.519 -0.123 0.000 1.274 23 W CA -0.471 56.831 57.345 -0.071 0.000 1.215 23 W CB 0.155 29.612 29.460 -0.006 0.000 1.227 23 W HN -0.060 8.348 8.180 0.380 0.000 0.523 24 V N 3.383 123.196 119.914 -0.168 0.000 2.472 24 V HA 0.545 4.764 4.120 -0.100 -0.159 0.290 24 V C -1.543 174.400 176.094 -0.252 0.000 1.037 24 V CA -1.202 60.913 62.300 -0.309 0.000 0.908 24 V CB 1.122 32.576 31.823 -0.616 0.000 0.985 24 V HN 0.959 8.936 8.190 -0.356 0.000 0.454 25 L N 7.666 128.922 121.223 0.056 0.000 2.324 25 L HA 0.733 5.443 4.340 0.237 -0.228 0.274 25 L C -2.256 174.813 176.870 0.331 0.000 1.012 25 L CA -1.610 53.368 54.840 0.231 0.000 0.859 25 L CB 2.160 44.396 42.059 0.295 0.000 1.224 25 L HN 0.790 9.067 8.230 0.079 0.000 0.429 26 E N 8.412 128.857 120.200 0.408 0.000 2.191 26 E HA 0.850 5.524 4.350 0.214 -0.196 0.278 26 E C -1.771 175.068 176.600 0.398 0.000 0.972 26 E CA -2.080 54.522 56.400 0.337 0.000 0.804 26 E CB 3.176 33.071 29.700 0.326 0.000 1.110 26 E HN 0.135 8.787 8.360 0.486 0.000 0.394 27 F N 1.814 121.854 119.950 0.150 0.000 2.613 27 F HA 0.842 5.642 4.527 0.146 -0.186 0.310 27 F C -1.615 174.253 175.800 0.112 0.000 1.085 27 F CA -3.024 55.064 58.000 0.145 0.000 0.945 27 F CB 3.187 42.297 39.000 0.185 0.000 1.298 27 F HN 0.506 8.682 8.300 -0.207 0.000 0.455 28 D N 2.196 122.733 120.400 0.229 0.000 2.422 28 D HA -0.165 4.504 4.640 0.049 0.000 0.263 28 D C -0.432 175.989 176.300 0.202 0.000 1.334 28 D CA 0.759 54.842 54.000 0.138 0.000 1.105 28 D CB -0.002 40.881 40.800 0.138 0.000 1.107 28 D HN -0.178 8.353 8.370 0.269 0.000 0.522 29 A N 5.975 128.811 122.820 0.025 0.000 2.395 29 A HA 0.069 4.610 4.320 0.367 0.000 0.286 29 A C -0.797 176.840 177.584 0.088 0.000 1.193 29 A CA -0.688 51.400 52.037 0.085 0.000 0.852 29 A CB 0.803 19.699 19.000 -0.174 0.000 1.118 29 A HN 0.197 8.249 8.150 -0.137 0.016 0.524 30 E N 4.250 124.531 120.200 0.136 0.000 2.220 30 E HA -0.119 4.272 4.350 0.068 0.000 0.272 30 E C -1.337 175.302 176.600 0.065 0.000 1.099 30 E CA -0.742 55.710 56.400 0.087 0.000 0.907 30 E CB 0.261 30.013 29.700 0.086 0.000 1.022 30 E HN 0.309 8.789 8.360 0.200 0.000 0.428 31 V N 7.581 127.520 119.914 0.041 0.000 2.288 31 V HA 0.267 4.408 4.120 0.034 0.000 0.266 31 V C -2.014 174.094 176.094 0.023 0.000 1.048 31 V CA -3.960 58.357 62.300 0.029 0.000 0.842 31 V CB 0.695 32.528 31.823 0.016 0.000 1.064 31 V HN 0.197 8.408 8.190 0.035 0.000 0.472 32 P HA 0.212 4.643 4.420 0.019 0.000 0.312 32 P C -1.152 176.152 177.300 0.007 0.000 1.307 32 P CA -0.819 62.291 63.100 0.016 0.000 0.738 32 P CB 0.907 32.617 31.700 0.017 0.000 1.422 33 R N -0.966 119.535 120.500 0.002 0.000 2.498 33 R HA -0.203 4.131 4.340 -0.010 0.000 0.334 33 R C -0.618 175.672 176.300 -0.018 0.000 1.106 33 R CA 1.129 57.223 56.100 -0.010 0.000 0.995 33 R CB -1.196 29.097 30.300 -0.012 0.000 0.989 33 R HN 0.109 8.382 8.270 0.004 0.000 0.455 34 K N 4.620 125.007 120.400 -0.021 0.000 2.865 34 K HA 0.173 4.477 4.320 -0.028 0.000 0.215 34 K C -1.297 175.284 176.600 -0.030 0.000 1.120 34 K CA -0.707 55.567 56.287 -0.022 0.000 1.037 34 K CB 0.752 33.247 32.500 -0.008 0.000 1.233 34 K HN 0.319 8.557 8.250 -0.019 0.000 0.577 35 I N -3.245 117.294 120.570 -0.053 0.000 2.662 35 I HA 0.089 4.233 4.170 -0.043 0.000 0.291 35 I C -0.330 175.757 176.117 -0.049 0.000 1.046 35 I CA -0.606 60.657 61.300 -0.062 0.000 1.361 35 I CB 0.972 38.901 38.000 -0.119 0.000 1.429 35 I HN -0.519 7.652 8.210 -0.065 0.000 0.558 36 D N 3.845 124.224 120.400 -0.035 0.000 2.264 36 D HA 0.223 4.850 4.640 -0.022 0.000 0.250 36 D C -0.165 176.118 176.300 -0.028 0.000 1.113 36 D CA -2.287 51.699 54.000 -0.024 0.000 0.871 36 D CB 1.788 42.581 40.800 -0.011 0.000 1.167 36 D HN 0.217 8.569 8.370 -0.031 0.000 0.447 37 P HA -0.146 4.255 4.420 -0.031 0.000 0.219 37 P C 0.086 177.383 177.300 -0.006 0.000 1.146 37 P CA 1.620 64.708 63.100 -0.020 0.000 0.808 37 P CB 0.246 31.938 31.700 -0.014 0.000 0.779 38 I N -3.141 117.428 120.570 -0.002 0.000 2.286 38 I HA -0.211 3.964 4.170 0.008 0.000 0.245 38 I C 1.047 177.172 176.117 0.013 0.000 1.104 38 I CA 0.501 61.805 61.300 0.006 0.000 1.397 38 I CB -0.511 37.492 38.000 0.005 0.000 1.072 38 I HN -0.490 7.928 8.210 -0.005 -0.211 0.417 39 M N -3.350 116.257 119.600 0.010 0.000 2.514 39 M HA -0.060 4.435 4.480 0.025 0.000 0.258 39 M C 0.689 177.011 176.300 0.036 0.000 1.119 39 M CA 0.604 55.916 55.300 0.020 0.000 1.111 39 M CB 1.466 34.075 32.600 0.013 0.000 1.390 39 M HN -0.543 7.749 8.290 0.002 0.000 0.475 40 G N -1.514 107.296 108.800 0.018 0.000 2.596 40 G HA2 -0.374 3.567 3.960 -0.032 0.000 0.304 40 G HA3 -0.374 3.647 3.960 0.102 0.000 0.304 40 G C -0.887 173.997 174.900 -0.027 0.000 1.189 40 G CA 0.389 45.501 45.100 0.020 0.000 0.986 40 G HN -0.374 7.874 8.290 0.000 0.042 0.548 41 Y N 4.012 124.315 120.300 0.004 0.000 2.637 41 Y HA -0.111 4.442 4.550 0.004 0.000 0.350 41 Y C -0.337 175.565 175.900 0.004 0.000 1.069 41 Y CA 0.763 58.865 58.100 0.004 0.000 1.397 41 Y CB -0.434 38.028 38.460 0.004 0.000 1.163 41 Y HN -0.036 8.493 8.280 0.414 0.000 0.527 42 T N 4.689 119.292 114.554 0.081 0.000 2.934 42 T HA 0.246 4.637 4.350 0.068 0.000 0.328 42 T C 0.012 174.739 174.700 0.046 0.000 1.068 42 T CA -1.630 60.503 62.100 0.055 0.000 1.018 42 T CB 0.490 69.373 68.868 0.025 0.000 1.009 42 T HN 0.103 8.356 8.240 0.022 0.000 0.471 43 S N 6.159 121.892 115.700 0.055 0.000 2.447 43 S HA -0.085 4.411 4.470 0.043 0.000 0.233 43 S C 0.814 175.430 174.600 0.027 0.000 1.006 43 S CA 1.233 59.458 58.200 0.042 0.000 0.957 43 S CB 0.093 63.318 63.200 0.042 0.000 0.773 43 S HN 0.557 8.906 8.310 0.065 0.000 0.507 44 S N 2.469 118.183 115.700 0.023 0.000 3.900 44 S HA -0.010 4.469 4.470 0.014 0.000 0.248 44 S C -1.517 173.090 174.600 0.011 0.000 1.310 44 S CA 0.334 58.543 58.200 0.016 0.000 0.915 44 S CB -1.125 62.084 63.200 0.015 0.000 1.588 44 S HN -0.181 8.109 8.310 0.028 0.037 0.472 45 S N 3.540 119.246 115.700 0.010 0.000 2.333 45 S HA 0.065 4.537 4.470 0.004 0.000 0.208 45 S C -1.738 172.866 174.600 0.007 0.000 0.911 45 S CA 0.219 58.423 58.200 0.006 0.000 1.075 45 S CB 1.101 64.303 63.200 0.004 0.000 1.293 45 S HN -0.307 7.969 8.310 0.012 0.041 0.396 46 D N 6.599 127.003 120.400 0.006 0.000 2.423 46 D HA -0.052 4.592 4.640 0.008 0.000 0.238 46 D C 0.854 177.159 176.300 0.008 0.000 1.142 46 D CA 0.456 54.459 54.000 0.006 0.000 0.884 46 D CB 1.188 41.990 40.800 0.003 0.000 1.199 46 D HN 0.032 8.405 8.370 0.004 0.000 0.438 47 M N 2.038 121.644 119.600 0.010 0.000 2.082 47 M HA -0.338 4.151 4.480 0.014 0.000 0.258 47 M C 0.617 176.926 176.300 0.016 0.000 1.071 47 M CA 1.965 57.273 55.300 0.014 0.000 1.103 47 M CB 0.146 32.756 32.600 0.016 0.000 1.307 47 M HN 0.229 8.525 8.290 0.010 0.000 0.409 48 K N -5.256 115.153 120.400 0.014 0.000 2.372 48 K HA 0.305 4.635 4.320 0.018 0.000 0.251 48 K C -1.544 175.055 176.600 -0.001 0.000 1.055 48 K CA -1.414 54.882 56.287 0.015 0.000 0.879 48 K CB 3.203 35.720 32.500 0.028 0.000 1.384 48 K HN -0.783 7.607 8.250 0.012 -0.133 0.465 49 Q N -2.553 117.238 119.800 -0.016 0.000 2.389 49 Q HA 0.417 4.737 4.340 -0.032 0.000 0.277 49 Q C -2.087 173.859 176.000 -0.090 0.000 1.082 49 Q CA -1.480 54.297 55.803 -0.044 0.000 0.810 49 Q CB 3.677 32.388 28.738 -0.046 0.000 1.374 49 Q HN 0.528 8.791 8.270 -0.011 0.000 0.422 50 Q N 2.874 122.616 119.800 -0.096 0.000 2.563 50 Q HA 0.651 5.130 4.340 -0.184 -0.250 0.232 50 Q C -0.914 174.976 176.000 -0.185 0.000 1.106 50 Q CA -1.480 54.244 55.803 -0.132 0.000 0.913 50 Q CB -0.106 28.602 28.738 -0.050 0.000 1.175 50 Q HN 0.381 8.610 8.270 -0.068 0.000 0.540 51 V N -0.452 119.243 119.914 -0.365 0.000 3.109 51 V HA 0.525 4.536 4.120 -0.181 0.000 0.317 51 V C -2.141 173.742 176.094 -0.352 0.000 1.074 51 V CA -1.944 60.157 62.300 -0.332 0.000 1.033 51 V CB 1.994 33.621 31.823 -0.327 0.000 1.111 51 V HN -0.374 7.488 8.190 -0.547 0.000 0.458 52 K N -0.571 119.747 120.400 -0.138 0.000 2.502 52 K HA 1.001 5.587 4.320 0.088 -0.214 0.257 52 K C -1.605 175.003 176.600 0.014 0.000 0.938 52 K CA -1.647 54.643 56.287 0.006 0.000 0.819 52 K CB 3.353 35.879 32.500 0.043 0.000 1.333 52 K HN -0.022 8.161 8.250 -0.113 0.000 0.434 53 L N 0.247 121.499 121.223 0.049 0.000 2.319 53 L HA 0.638 4.882 4.340 -0.161 0.000 0.267 53 L C -1.363 175.414 176.870 -0.154 0.000 1.011 53 L CA -1.631 53.142 54.840 -0.112 0.000 0.818 53 L CB 3.619 45.583 42.059 -0.159 0.000 1.316 53 L HN 0.495 8.811 8.230 0.142 0.000 0.432 54 T N -1.738 112.607 114.554 -0.349 0.000 2.812 54 T HA 0.837 5.333 4.350 -0.066 -0.186 0.282 54 T C -0.684 173.753 174.700 -0.437 0.000 0.990 54 T CA -1.694 60.264 62.100 -0.237 0.000 0.960 54 T CB 1.514 70.293 68.868 -0.149 0.000 0.948 54 T HN 0.008 7.985 8.240 -0.438 0.000 0.438 55 F N 4.433 124.392 119.950 0.015 0.000 2.576 55 F HA 0.364 4.891 4.527 -0.001 0.000 0.313 55 F C 0.092 175.951 175.800 0.098 0.000 1.078 55 F CA -1.445 56.566 58.000 0.018 0.000 0.921 55 F CB 4.141 43.120 39.000 -0.034 0.000 1.232 55 F HN 0.528 8.973 8.300 0.241 0.000 0.459 56 E N -0.520 119.830 120.200 0.250 0.000 2.274 56 E HA -0.284 4.206 4.350 0.233 0.000 0.194 56 E C -1.011 175.765 176.600 0.293 0.000 0.996 56 E CA 1.969 58.505 56.400 0.226 0.000 0.840 56 E CB 0.277 30.055 29.700 0.131 0.000 0.772 56 E HN 0.203 8.699 8.360 0.228 0.000 0.491 57 T N -8.150 106.466 114.554 0.103 0.000 2.906 57 T HA 0.157 4.362 4.350 -0.241 0.000 0.295 57 T C -0.043 174.208 174.700 -0.747 0.000 1.075 57 T CA -2.058 59.881 62.100 -0.269 0.000 1.005 57 T CB 3.282 72.042 68.868 -0.180 0.000 1.136 57 T HN -0.820 7.459 8.240 0.121 0.033 0.498 58 Q N 2.394 121.302 119.800 -1.487 0.000 2.096 58 Q HA -0.431 3.200 4.340 -1.180 0.000 0.204 58 Q C 1.292 176.891 176.000 -0.668 0.000 0.982 58 Q CA 4.494 59.531 55.803 -1.276 0.000 0.850 58 Q CB -0.324 27.537 28.738 -1.461 0.000 0.901 58 Q HN 0.661 7.858 8.270 -1.790 0.000 0.422 59 E N -2.338 117.554 120.200 -0.514 0.000 2.118 59 E HA -0.274 4.065 4.350 -0.347 -0.198 0.195 59 E C 2.764 179.137 176.600 -0.378 0.000 0.992 59 E CA 3.492 59.676 56.400 -0.361 0.000 0.804 59 E CB -0.925 28.630 29.700 -0.242 0.000 0.741 59 E HN 0.451 8.479 8.360 -0.525 0.017 0.458 60 Q N -1.459 118.101 119.800 -0.399 0.000 2.172 60 Q HA -0.176 3.952 4.340 -0.354 0.000 0.200 60 Q C 1.971 177.370 176.000 -1.001 0.000 0.964 60 Q CA 2.393 57.908 55.803 -0.480 0.000 0.855 60 Q CB 0.043 28.648 28.738 -0.221 0.000 0.918 60 Q HN -0.484 7.546 8.270 -0.370 0.018 0.444 61 A N -0.623 121.615 122.820 -0.971 0.000 1.935 61 A HA -0.148 3.068 4.320 -1.839 0.000 0.214 61 A C 1.643 178.866 177.584 -0.603 0.000 1.178 61 A CA 2.743 54.184 52.037 -0.992 0.000 0.640 61 A CB -0.514 18.244 19.000 -0.402 0.000 0.825 61 A HN -0.416 7.209 8.150 -0.683 0.115 0.447 62 E N -1.917 117.914 120.200 -0.615 0.000 2.107 62 E HA -0.348 3.450 4.350 -0.920 0.000 0.191 62 E C 1.822 178.065 176.600 -0.595 0.000 0.982 62 E CA 2.660 58.563 56.400 -0.827 0.000 0.809 62 E CB -0.331 28.727 29.700 -1.069 0.000 0.756 62 E HN 0.097 8.102 8.360 -0.592 0.000 0.459 63 A N -0.722 121.831 122.820 -0.445 0.000 1.940 63 A HA -0.301 3.868 4.320 -0.253 0.000 0.219 63 A C 1.871 179.312 177.584 -0.238 0.000 1.176 63 A CA 2.759 54.619 52.037 -0.295 0.000 0.631 63 A CB -1.098 17.753 19.000 -0.248 0.000 0.814 63 A HN -0.312 7.554 8.150 -0.473 0.000 0.446 64 Y N 0.127 120.191 120.300 -0.393 0.000 2.070 64 Y HA -0.558 3.873 4.550 -0.200 0.000 0.279 64 Y C 1.158 176.902 175.900 -0.259 0.000 1.134 64 Y CA 3.397 61.324 58.100 -0.289 0.000 1.113 64 Y CB -0.086 38.196 38.460 -0.296 0.000 0.981 64 Y HN -0.748 7.319 8.280 -0.327 0.016 0.487 65 A N -2.272 120.404 122.820 -0.239 0.000 1.892 65 A HA -0.542 3.571 4.320 -0.345 0.000 0.218 65 A C 1.992 179.453 177.584 -0.205 0.000 1.188 65 A CA 3.183 55.075 52.037 -0.240 0.000 0.631 65 A CB -0.672 18.270 19.000 -0.097 0.000 0.822 65 A HN -0.595 7.489 8.150 -0.111 0.000 0.447 66 Q N -2.900 116.798 119.800 -0.170 0.000 2.050 66 Q HA -0.442 3.898 4.340 0.000 0.000 0.202 66 Q C 2.836 178.759 176.000 -0.127 0.000 0.980 66 Q CA 2.745 58.497 55.803 -0.084 0.000 0.840 66 Q CB -0.006 28.691 28.738 -0.070 0.000 0.898 66 Q HN -0.088 8.038 8.270 -0.240 0.000 0.424 67 R N -1.415 118.972 120.500 -0.188 0.000 2.120 67 R HA -0.236 4.027 4.340 -0.128 0.000 0.234 67 R C 1.983 178.154 176.300 -0.215 0.000 1.123 67 R CA 2.432 58.422 56.100 -0.182 0.000 0.975 67 R CB -0.067 30.120 30.300 -0.188 0.000 0.866 67 R HN -0.617 7.522 8.270 -0.218 0.000 0.446 68 K N -4.724 115.483 120.400 -0.320 0.000 2.400 68 K HA 0.029 4.200 4.320 -0.249 0.000 0.194 68 K C 0.628 177.122 176.600 -0.177 0.000 1.033 68 K CA -0.383 55.719 56.287 -0.308 0.000 1.021 68 K CB 0.278 32.454 32.500 -0.539 0.000 0.808 68 K HN -0.461 7.428 8.250 -0.389 0.128 0.505 69 G N -1.688 107.031 108.800 -0.135 0.000 2.175 69 G HA2 -0.412 3.519 3.960 -0.049 0.000 0.244 69 G HA3 -0.412 3.514 3.960 -0.056 0.000 0.244 69 G C -0.386 174.492 174.900 -0.037 0.000 0.982 69 G CA 0.091 45.151 45.100 -0.066 0.000 0.641 69 G HN -0.332 7.694 8.290 -0.154 0.172 0.527 70 I N 2.897 123.429 120.570 -0.062 0.000 2.576 70 I HA -0.221 3.964 4.170 0.025 0.000 0.288 70 I C -0.316 175.849 176.117 0.080 0.000 1.126 70 I CA 0.306 61.606 61.300 0.000 0.000 1.362 70 I CB -0.882 37.093 38.000 -0.042 0.000 1.419 70 I HN -0.427 7.608 8.210 -0.138 0.092 0.533 71 E N 7.320 127.565 120.200 0.076 0.000 2.442 71 E HA -0.196 4.200 4.350 0.077 0.000 0.262 71 E C -1.642 175.044 176.600 0.143 0.000 1.004 71 E CA 0.138 56.582 56.400 0.072 0.000 0.928 71 E CB 0.419 30.123 29.700 0.006 0.000 0.937 71 E HN 0.002 8.392 8.360 0.050 0.000 0.446 72 Y N -1.913 118.397 120.300 0.017 0.000 2.524 72 Y HA 0.706 5.501 4.550 0.066 -0.205 0.347 72 Y C -1.317 174.608 175.900 0.042 0.000 1.005 72 Y CA -2.361 55.763 58.100 0.040 0.000 1.025 72 Y CB 3.002 41.476 38.460 0.024 0.000 1.275 72 Y HN -0.104 8.036 8.280 -0.232 0.000 0.460 73 R N 2.816 123.409 120.500 0.154 0.000 2.387 73 R HA 0.376 4.711 4.340 -0.009 0.000 0.314 73 R C -1.941 174.493 176.300 0.224 0.000 0.958 73 R CA -1.965 54.194 56.100 0.100 0.000 0.846 73 R CB 2.190 32.535 30.300 0.074 0.000 1.147 73 R HN 0.401 8.806 8.270 0.226 0.000 0.447 74 V N 6.390 126.433 119.914 0.216 0.000 2.432 74 V HA 0.057 4.465 4.120 0.299 -0.109 0.275 74 V C -0.103 176.118 176.094 0.213 0.000 1.043 74 V CA 0.221 62.671 62.300 0.251 0.000 0.925 74 V CB 0.617 32.577 31.823 0.228 0.000 0.985 74 V HN 0.403 8.677 8.190 0.140 0.000 0.466 75 I N 8.796 129.526 120.570 0.267 0.000 2.328 75 I HA 0.130 4.397 4.170 0.162 0.000 0.287 75 I C -1.122 175.168 176.117 0.288 0.000 1.012 75 I CA -1.616 59.819 61.300 0.226 0.000 1.195 75 I CB 0.894 39.005 38.000 0.184 0.000 1.350 75 I HN 0.640 9.051 8.210 0.335 0.000 0.464 76 L N 7.684 129.041 121.223 0.224 0.000 2.499 76 L HA -0.030 4.530 4.340 0.367 0.000 0.281 76 L C -1.331 175.607 176.870 0.114 0.000 1.234 76 L CA -0.700 54.276 54.840 0.226 0.000 0.839 76 L CB -1.051 41.102 42.059 0.158 0.000 1.104 76 L HN 0.252 8.585 8.230 0.172 0.000 0.500 77 P HA 0.034 4.494 4.420 -0.195 -0.156 0.271 77 P C 0.070 177.338 177.300 -0.055 0.000 1.244 77 P CA -0.811 62.199 63.100 -0.150 0.000 0.793 77 P CB 0.838 32.358 31.700 -0.300 0.000 0.984 78 K N -2.052 118.307 120.400 -0.068 0.000 2.836 78 K HA -0.074 4.238 4.320 -0.015 0.000 0.236 78 K C -0.347 176.234 176.600 -0.031 0.000 1.015 78 K CA 0.487 56.754 56.287 -0.034 0.000 1.194 78 K CB -2.204 30.277 32.500 -0.032 0.000 1.002 78 K HN 0.061 8.246 8.250 -0.108 0.000 0.479 79 E N -4.840 115.343 120.200 -0.029 0.000 2.662 79 E HA 0.039 4.382 4.350 -0.012 0.000 0.187 79 E C -0.423 176.178 176.600 0.002 0.000 0.924 79 E CA -0.429 55.960 56.400 -0.018 0.000 1.330 79 E CB -0.072 29.607 29.700 -0.035 0.000 1.136 79 E HN -0.091 8.127 8.360 -0.029 0.126 0.569 80 A N 0.000 122.829 122.820 0.014 0.000 2.254 80 A HA 0.000 4.351 4.320 0.051 0.000 0.244 80 A CA 0.000 52.062 52.037 0.042 0.000 0.836 80 A CB 0.000 19.040 19.000 0.067 0.000 0.831 80 A HN 0.000 8.155 8.150 0.008 0.000 0.486