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 1eig_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVIPSPccMF FVSKRIPENR VVSYQLSSRS TcLKAGVIFT TKKGQQScGD DATA SEQUENCE PKQEWVQRYM KNLDAKQKKA SPR 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 V HA 0.000 4.084 4.120 -0.059 0.000 0.000 1 V C 0.000 176.036 176.094 -0.097 0.000 0.000 1 V CA 0.000 62.254 62.300 -0.077 0.000 0.000 1 V CB 0.000 31.774 31.823 -0.081 0.000 0.000 2 V N 2.941 122.804 119.914 -0.085 0.000 2.653 2 V HA 0.421 4.468 4.120 -0.122 0.000 0.298 2 V C -1.404 174.645 176.094 -0.075 0.000 1.097 2 V CA -0.927 61.320 62.300 -0.089 0.000 0.908 2 V CB 2.016 33.803 31.823 -0.061 0.000 1.024 2 V HN 0.049 8.197 8.190 -0.070 0.000 0.435 3 I N 7.897 128.414 120.570 -0.088 0.000 2.692 3 I HA 0.161 4.297 4.170 -0.055 0.000 0.284 3 I C -0.726 175.368 176.117 -0.039 0.000 1.159 3 I CA -1.842 59.421 61.300 -0.062 0.000 1.423 3 I CB 1.002 38.960 38.000 -0.070 0.000 1.380 3 I HN 0.045 8.181 8.210 -0.123 0.000 0.580 4 P HA 0.090 4.499 4.420 -0.019 0.000 0.196 4 P C -0.512 176.780 177.300 -0.015 0.000 1.130 4 P CA 0.658 63.746 63.100 -0.020 0.000 0.860 4 P CB 0.737 32.427 31.700 -0.017 0.000 0.705 5 S N -3.817 111.875 115.700 -0.013 0.000 2.552 5 S HA 0.239 4.704 4.470 -0.008 0.000 0.183 5 S C -2.295 172.298 174.600 -0.012 0.000 0.841 5 S CA -1.471 56.723 58.200 -0.010 0.000 1.048 5 S CB 0.161 63.356 63.200 -0.008 0.000 1.714 5 S HN -0.168 8.133 8.310 -0.014 0.000 0.488 6 P HA 0.211 4.624 4.420 -0.012 0.000 0.312 6 P C -1.354 175.933 177.300 -0.022 0.000 1.307 6 P CA -0.638 62.453 63.100 -0.015 0.000 0.738 6 P CB 1.442 33.134 31.700 -0.013 0.000 1.422 7 c N -4.337 114.247 118.600 -0.028 0.000 3.236 7 c HA 0.214 4.750 4.570 -0.056 0.000 0.376 7 c C -1.377 172.673 174.090 -0.067 0.000 2.349 7 c CA -0.551 55.749 56.329 -0.049 0.000 1.235 7 c CB 0.815 43.301 42.510 -0.040 0.000 2.754 7 c HN 0.164 8.381 8.230 -0.021 0.000 0.443 8 c N 0.266 118.804 118.600 -0.103 0.000 3.336 8 c HA 0.289 4.806 4.570 -0.089 0.000 0.352 8 c C -1.323 172.712 174.090 -0.092 0.000 1.567 8 c CA -0.503 55.745 56.329 -0.135 0.000 1.328 8 c CB 2.716 45.061 42.510 -0.275 0.000 1.922 8 c HN 0.376 8.540 8.230 -0.109 0.000 0.439 9 M N 1.243 120.818 119.600 -0.042 0.000 2.564 9 M HA 0.231 4.741 4.480 0.050 0.000 0.254 9 M C -1.006 175.402 176.300 0.180 0.000 1.299 9 M CA 0.703 56.069 55.300 0.109 0.000 1.143 9 M CB 2.185 34.937 32.600 0.253 0.000 1.427 9 M HN 0.581 8.808 8.290 -0.105 0.000 0.538 10 F N -4.097 115.816 119.950 -0.062 0.000 2.692 10 F HA 0.300 4.812 4.527 -0.025 0.000 0.320 10 F C -1.878 173.906 175.800 -0.026 0.000 1.123 10 F CA -2.332 55.654 58.000 -0.024 0.000 0.961 10 F CB 0.890 39.910 39.000 0.035 0.000 1.383 10 F HN -0.745 7.406 8.300 -0.248 0.000 0.483 11 F N 1.560 121.531 119.950 0.034 0.000 2.422 11 F HA 0.200 4.624 4.527 -0.171 0.000 0.333 11 F C -0.138 175.705 175.800 0.071 0.000 1.095 11 F CA -2.071 55.902 58.000 -0.046 0.000 1.038 11 F CB 2.455 41.486 39.000 0.053 0.000 1.156 11 F HN -0.282 8.275 8.300 0.429 0.000 0.483 12 V N 1.275 121.400 119.914 0.351 0.000 2.843 12 V HA -0.273 4.039 4.120 0.320 0.000 0.305 12 V C 0.030 176.259 176.094 0.225 0.000 1.120 12 V CA 1.031 63.492 62.300 0.268 0.000 1.254 12 V CB 0.345 32.282 31.823 0.190 0.000 0.901 12 V HN -0.146 8.321 8.190 0.461 0.000 0.503 13 S N 3.232 119.045 115.700 0.188 0.000 2.465 13 S HA -0.253 4.296 4.470 0.131 0.000 0.241 13 S C -0.736 173.880 174.600 0.027 0.000 1.000 13 S CA 2.032 60.296 58.200 0.106 0.000 0.964 13 S CB 0.225 63.470 63.200 0.075 0.000 0.763 13 S HN 0.445 8.886 8.310 0.217 0.000 0.512 14 K N -4.602 115.780 120.400 -0.030 0.000 2.410 14 K HA 0.085 4.367 4.320 -0.064 0.000 0.261 14 K C -2.285 174.101 176.600 -0.358 0.000 0.847 14 K CA -1.264 54.950 56.287 -0.123 0.000 0.673 14 K CB 1.365 33.787 32.500 -0.130 0.000 1.377 14 K HN -0.699 7.486 8.250 -0.021 0.052 0.330 15 R N -1.323 118.802 120.500 -0.624 0.000 2.568 15 R HA 0.143 2.648 4.340 -3.058 0.000 0.206 15 R C -1.429 174.131 176.300 -1.233 0.000 1.178 15 R CA -0.373 54.708 56.100 -1.698 0.000 1.040 15 R CB 0.938 30.497 30.300 -1.236 0.000 1.562 15 R HN 0.032 8.059 8.270 -0.404 0.000 0.512 16 I N -4.402 115.515 120.570 -1.088 0.000 3.095 16 I HA 0.446 4.401 4.170 -0.359 0.000 0.310 16 I C -2.668 173.400 176.117 -0.083 0.000 1.196 16 I CA -4.062 56.974 61.300 -0.439 0.000 0.985 16 I CB 3.111 40.887 38.000 -0.374 0.000 1.250 16 I HN -0.168 7.316 8.210 -1.210 0.000 0.446 17 P HA 0.351 4.799 4.420 0.047 0.000 0.291 17 P C 0.092 177.405 177.300 0.021 0.000 1.340 17 P CA -0.729 62.384 63.100 0.022 0.000 0.799 17 P CB 0.280 31.972 31.700 -0.013 0.000 0.917 18 E N 5.059 125.286 120.200 0.046 0.000 2.253 18 E HA -0.530 3.482 4.350 -0.565 0.000 0.202 18 E C -0.504 176.027 176.600 -0.116 0.000 1.014 18 E CA 3.038 59.320 56.400 -0.196 0.000 0.823 18 E CB -0.505 29.149 29.700 -0.077 0.000 0.736 18 E HN 0.031 8.498 8.360 0.178 0.000 0.478 19 N N -4.555 114.120 118.700 -0.042 0.000 2.550 19 N HA -0.124 4.598 4.740 -0.030 0.000 0.186 19 N C 0.799 176.294 175.510 -0.025 0.000 1.110 19 N CA 1.596 54.630 53.050 -0.028 0.000 0.912 19 N CB -0.222 38.258 38.487 -0.011 0.000 0.968 19 N HN 0.032 8.360 8.380 -0.016 0.042 0.448 20 R N -3.525 116.958 120.500 -0.028 0.000 2.310 20 R HA 0.170 4.508 4.340 -0.003 0.000 0.199 20 R C -0.440 175.863 176.300 0.005 0.000 0.891 20 R CA 0.654 56.750 56.100 -0.008 0.000 1.060 20 R CB 2.597 32.896 30.300 -0.002 0.000 1.188 20 R HN 0.335 8.375 8.270 -0.040 0.205 0.607 21 V N -0.245 119.662 119.914 -0.011 0.000 3.096 21 V HA -0.080 4.281 4.120 0.125 -0.165 0.306 21 V C 0.659 176.766 176.094 0.020 0.000 1.088 21 V CA 1.625 63.955 62.300 0.051 0.000 1.129 21 V CB 0.355 32.196 31.823 0.029 0.000 1.014 21 V HN -0.573 7.586 8.190 -0.051 0.000 0.486 22 V N -3.782 116.179 119.914 0.077 0.000 3.251 22 V HA 0.335 4.458 4.120 0.005 0.000 0.239 22 V C -0.681 175.438 176.094 0.041 0.000 1.332 22 V CA -0.599 61.721 62.300 0.034 0.000 1.224 22 V CB 1.875 33.713 31.823 0.025 0.000 1.004 22 V HN 0.407 8.685 8.190 0.147 0.000 0.464 23 S N -2.104 113.638 115.700 0.071 0.000 2.614 23 S HA 0.169 4.667 4.470 0.045 0.000 0.280 23 S C -2.586 171.933 174.600 -0.136 0.000 1.111 23 S CA -0.039 58.146 58.200 -0.025 0.000 0.847 23 S CB 1.752 64.879 63.200 -0.121 0.000 1.079 23 S HN -0.814 7.569 8.310 0.121 0.000 0.452 24 Y N 0.130 120.184 120.300 -0.409 0.000 2.593 24 Y HA 0.773 5.021 4.550 -0.765 -0.157 0.330 24 Y C -1.192 174.471 175.900 -0.395 0.000 1.223 24 Y CA -1.567 56.052 58.100 -0.801 0.000 1.350 24 Y CB 1.939 39.359 38.460 -1.733 0.000 1.499 24 Y HN 0.018 8.049 8.280 -0.415 0.000 0.554 25 Q N -1.241 118.459 119.800 -0.167 0.000 2.878 25 Q HA 0.250 4.419 4.340 -0.284 0.000 0.232 25 Q C -1.228 174.814 176.000 0.069 0.000 0.893 25 Q CA -1.129 54.601 55.803 -0.123 0.000 0.742 25 Q CB 2.638 31.311 28.738 -0.108 0.000 1.354 25 Q HN 0.405 8.610 8.270 -0.075 0.020 0.466 26 L N 4.141 125.480 121.223 0.194 0.000 2.525 26 L HA -0.207 4.199 4.340 0.109 0.000 0.278 26 L C 0.157 177.057 176.870 0.049 0.000 1.218 26 L CA 1.268 56.186 54.840 0.129 0.000 0.878 26 L CB 0.287 42.439 42.059 0.156 0.000 1.127 26 L HN 0.263 8.658 8.230 0.275 0.000 0.492 27 S N 3.829 119.546 115.700 0.029 0.000 2.112 27 S HA 0.172 4.645 4.470 0.004 0.000 0.151 27 S C -1.209 173.391 174.600 0.001 0.000 1.723 27 S CA -0.582 57.622 58.200 0.006 0.000 1.263 27 S CB 0.370 63.566 63.200 -0.006 0.000 1.194 27 S HN -0.009 8.322 8.310 0.034 0.000 0.419 28 S N 4.302 120.005 115.700 0.006 0.000 2.411 28 S HA -0.005 4.466 4.470 0.002 0.000 0.304 28 S C -1.186 173.414 174.600 -0.001 0.000 1.098 28 S CA 0.566 58.768 58.200 0.003 0.000 1.068 28 S CB 0.201 63.405 63.200 0.006 0.000 1.032 28 S HN 0.075 8.392 8.310 0.010 0.000 0.511 29 R N 5.213 125.710 120.500 -0.005 0.000 2.807 29 R HA 0.250 4.588 4.340 -0.004 0.000 0.276 29 R C -0.842 175.454 176.300 -0.005 0.000 0.979 29 R CA -0.558 55.538 56.100 -0.006 0.000 0.928 29 R CB 2.281 32.575 30.300 -0.010 0.000 1.191 29 R HN -0.471 7.794 8.270 -0.008 0.000 0.471 30 S N 1.622 117.320 115.700 -0.004 0.000 2.421 30 S HA 0.097 4.567 4.470 -0.001 0.000 0.224 30 S C 0.299 174.897 174.600 -0.003 0.000 1.035 30 S CA 1.172 59.371 58.200 -0.002 0.000 0.953 30 S CB 0.545 63.745 63.200 -0.001 0.000 0.810 30 S HN 0.338 8.646 8.310 -0.003 0.000 0.497 31 T N -0.960 113.592 114.554 -0.004 0.000 2.869 31 T HA -0.164 4.185 4.350 -0.002 0.000 0.270 31 T C -0.369 174.328 174.700 -0.006 0.000 1.082 31 T CA 1.331 63.429 62.100 -0.004 0.000 1.123 31 T CB 0.269 69.135 68.868 -0.004 0.000 0.856 31 T HN -0.626 7.612 8.240 -0.004 0.000 0.499 32 c N -1.113 117.481 118.600 -0.009 0.000 2.480 32 c HA 0.060 4.622 4.570 -0.014 0.000 0.358 32 c C 0.304 174.387 174.090 -0.011 0.000 1.309 32 c CA -0.030 56.290 56.329 -0.015 0.000 2.465 32 c CB 1.304 43.799 42.510 -0.026 0.000 2.379 32 c HN -0.637 7.540 8.230 -0.010 0.048 0.642 33 L N 0.013 121.228 121.223 -0.013 0.000 2.354 33 L HA 0.031 4.372 4.340 0.002 0.000 0.212 33 L C 0.274 177.144 176.870 -0.001 0.000 1.091 33 L CA 1.601 56.440 54.840 -0.003 0.000 0.828 33 L CB 0.718 42.777 42.059 0.000 0.000 0.973 33 L HN 0.463 8.681 8.230 -0.020 0.000 0.461 34 K N -2.670 117.720 120.400 -0.017 0.000 2.409 34 K HA 0.243 4.576 4.320 0.023 0.000 0.252 34 K C -1.675 174.912 176.600 -0.022 0.000 1.036 34 K CA -0.931 55.353 56.287 -0.005 0.000 0.871 34 K CB 3.366 35.857 32.500 -0.015 0.000 1.374 34 K HN -0.434 7.795 8.250 -0.036 0.000 0.459 35 A N -0.239 122.591 122.820 0.016 0.000 2.359 35 A HA 0.367 4.676 4.320 -0.019 0.000 0.303 35 A C -1.529 176.098 177.584 0.072 0.000 1.066 35 A CA -0.600 51.445 52.037 0.015 0.000 0.730 35 A CB 2.045 21.060 19.000 0.026 0.000 1.211 35 A HN 0.069 8.257 8.150 0.063 0.000 0.439 36 G N 0.315 109.137 108.800 0.037 0.000 2.687 36 G HA2 0.732 4.828 3.960 0.227 0.000 0.291 36 G HA3 0.732 4.808 3.960 0.193 0.000 0.291 36 G C -2.526 172.434 174.900 0.099 0.000 1.420 36 G CA -0.038 45.156 45.100 0.156 0.000 0.796 36 G HN -0.005 8.275 8.290 -0.017 0.000 0.485 37 V N -1.664 118.350 119.914 0.166 0.000 2.834 37 V HA 0.172 4.346 4.120 0.090 0.000 0.313 37 V C -1.511 174.727 176.094 0.239 0.000 1.060 37 V CA -1.151 61.238 62.300 0.149 0.000 0.989 37 V CB 2.598 34.497 31.823 0.127 0.000 1.041 37 V HN 0.698 8.942 8.190 0.240 0.090 0.459 38 I N 2.973 123.629 120.570 0.144 0.000 2.355 38 I HA 0.128 4.549 4.170 0.265 -0.092 0.288 38 I C -1.011 175.189 176.117 0.139 0.000 0.999 38 I CA -0.816 60.591 61.300 0.178 0.000 1.163 38 I CB 0.991 39.029 38.000 0.063 0.000 1.316 38 I HN -0.239 7.903 8.210 0.080 0.116 0.454 39 F N 7.811 127.921 119.950 0.266 0.000 2.450 39 F HA 0.466 5.325 4.527 0.328 -0.136 0.328 39 F C -0.100 175.821 175.800 0.202 0.000 1.068 39 F CA -1.302 56.888 58.000 0.317 0.000 1.007 39 F CB 4.232 43.545 39.000 0.521 0.000 1.251 39 F HN 1.167 9.795 8.300 0.709 0.098 0.492 40 T N 0.005 114.756 114.554 0.328 0.000 2.916 40 T HA 0.297 4.843 4.350 0.185 -0.085 0.305 40 T C -1.900 172.901 174.700 0.168 0.000 1.119 40 T CA -0.936 61.278 62.100 0.191 0.000 1.008 40 T CB 2.858 71.785 68.868 0.098 0.000 1.129 40 T HN -0.150 8.308 8.240 0.363 0.000 0.480 41 T N 3.900 118.526 114.554 0.120 0.000 2.874 41 T HA 0.468 5.027 4.350 0.089 -0.156 0.281 41 T C 1.394 176.126 174.700 0.053 0.000 0.994 41 T CA -0.427 61.722 62.100 0.082 0.000 1.015 41 T CB 1.562 70.469 68.868 0.065 0.000 1.028 41 T HN 0.219 8.413 8.240 0.112 0.113 0.523 42 K N 0.912 121.333 120.400 0.034 0.000 2.288 42 K HA -0.185 4.147 4.320 0.020 0.000 0.201 42 K C 1.118 177.729 176.600 0.019 0.000 1.048 42 K CA 2.314 58.614 56.287 0.021 0.000 0.956 42 K CB -0.480 32.026 32.500 0.011 0.000 0.746 42 K HN 0.991 9.160 8.250 0.030 0.100 0.461 43 K N -2.313 118.101 120.400 0.023 0.000 2.365 43 K HA -0.127 4.202 4.320 0.015 0.000 0.199 43 K C 0.266 176.880 176.600 0.023 0.000 1.045 43 K CA 0.299 56.598 56.287 0.020 0.000 0.962 43 K CB 0.277 32.789 32.500 0.021 0.000 0.759 43 K HN -0.168 8.063 8.250 0.026 0.035 0.469 44 G N -2.228 106.590 108.800 0.030 0.000 2.157 44 G HA2 -0.274 3.703 3.960 0.028 0.000 0.118 44 G HA3 -0.274 3.702 3.960 0.025 0.000 0.118 44 G C -0.931 173.994 174.900 0.042 0.000 1.032 44 G CA -0.607 44.511 45.100 0.031 0.000 0.697 44 G HN -0.589 7.570 8.290 0.035 0.152 0.495 45 Q N -1.029 118.803 119.800 0.054 0.000 2.199 45 Q HA 0.180 4.559 4.340 0.065 0.000 0.205 45 Q C -1.407 174.647 176.000 0.089 0.000 1.001 45 Q CA -0.857 54.988 55.803 0.070 0.000 1.019 45 Q CB 2.149 30.931 28.738 0.074 0.000 1.132 45 Q HN -0.442 7.860 8.270 0.054 0.000 0.530 46 Q N -0.942 118.924 119.800 0.109 0.000 2.605 46 Q HA 0.257 4.849 4.340 0.143 -0.167 0.228 46 Q C -1.777 174.311 176.000 0.146 0.000 0.805 46 Q CA -0.206 55.672 55.803 0.125 0.000 0.894 46 Q CB 2.291 31.082 28.738 0.089 0.000 1.469 46 Q HN 0.252 8.589 8.270 0.112 0.000 0.445 47 S N 4.152 119.967 115.700 0.192 0.000 2.532 47 S HA 0.321 4.858 4.470 0.112 0.000 0.301 47 S C -1.506 173.223 174.600 0.215 0.000 1.083 47 S CA -1.279 57.023 58.200 0.169 0.000 1.025 47 S CB 3.096 66.404 63.200 0.180 0.000 1.056 47 S HN 0.422 8.787 8.310 0.241 0.090 0.494 48 c N 3.123 121.750 118.600 0.045 0.000 2.499 48 c HA 0.253 5.042 4.570 0.203 -0.098 0.386 48 c C 0.612 174.943 174.090 0.401 0.000 1.293 48 c CA -0.193 56.207 56.329 0.118 0.000 1.884 48 c CB -1.138 41.236 42.510 -0.226 0.000 2.509 48 c HN 0.820 8.942 8.230 -0.181 0.000 0.566 49 G N 3.049 112.218 108.800 0.615 0.000 2.389 49 G HA2 0.168 4.640 3.960 0.853 0.000 0.328 49 G HA3 0.168 4.293 3.960 0.275 0.000 0.328 49 G C -2.688 172.457 174.900 0.407 0.000 1.133 49 G CA -1.360 44.096 45.100 0.595 0.000 0.891 49 G HN 1.073 9.628 8.290 0.640 0.119 0.485 50 D N 1.567 122.046 120.400 0.133 0.000 2.210 50 D HA 0.343 5.194 4.640 0.353 0.000 0.249 50 D C 0.357 176.474 176.300 -0.305 0.000 1.078 50 D CA -3.155 50.749 54.000 -0.159 0.000 0.875 50 D CB 2.534 42.728 40.800 -1.009 0.000 1.175 50 D HN 0.188 8.641 8.370 0.138 0.000 0.440 51 P HA -0.040 4.197 4.420 -0.305 0.000 0.225 51 P C 0.393 177.546 177.300 -0.246 0.000 1.156 51 P CA 1.295 64.261 63.100 -0.223 0.000 0.787 51 P CB 0.514 32.148 31.700 -0.109 0.000 0.802 52 K N -3.833 116.433 120.400 -0.223 0.000 2.280 52 K HA -0.214 4.017 4.320 -0.148 0.000 0.202 52 K C 0.462 176.933 176.600 -0.215 0.000 1.047 52 K CA 1.086 57.258 56.287 -0.190 0.000 0.942 52 K CB -0.068 32.323 32.500 -0.182 0.000 0.739 52 K HN 0.212 8.757 8.250 -0.220 -0.427 0.457 53 Q N -1.203 118.414 119.800 -0.304 0.000 2.312 53 Q HA 0.056 4.310 4.340 -0.144 0.000 0.236 53 Q C 0.647 176.426 176.000 -0.369 0.000 0.965 53 Q CA -0.425 55.210 55.803 -0.280 0.000 0.894 53 Q CB 0.966 29.527 28.738 -0.295 0.000 1.225 53 Q HN -0.721 7.169 8.270 -0.374 0.156 0.478 54 E N 0.925 120.990 120.200 -0.225 0.000 2.447 54 E HA -0.006 4.207 4.350 -0.228 0.000 0.195 54 E C 1.403 177.829 176.600 -0.289 0.000 1.028 54 E CA 1.793 58.065 56.400 -0.214 0.000 0.876 54 E CB 0.484 30.127 29.700 -0.095 0.000 0.885 54 E HN 0.516 8.820 8.360 -0.092 0.000 0.500 55 W N -2.432 118.608 121.300 -0.434 0.000 2.518 55 W HA -0.122 4.055 4.660 -0.806 0.000 0.273 55 W C 0.547 176.444 176.519 -1.037 0.000 1.247 55 W CA 2.266 59.102 57.345 -0.848 0.000 1.288 55 W CB -0.642 28.323 29.460 -0.824 0.000 1.107 55 W HN -0.080 7.920 8.180 -0.234 0.040 0.586 56 V N 2.786 121.735 119.914 -1.608 0.000 2.283 56 V HA -0.516 2.908 4.120 -1.161 0.000 0.243 56 V C 2.063 177.904 176.094 -0.421 0.000 1.039 56 V CA 4.715 66.321 62.300 -1.156 0.000 1.016 56 V CB -0.464 30.637 31.823 -1.203 0.000 0.650 56 V HN -0.409 6.678 8.190 -1.802 0.022 0.449 57 Q N -1.016 118.533 119.800 -0.418 0.000 2.084 57 Q HA -0.364 3.850 4.340 -0.210 0.000 0.202 57 Q C 2.259 178.192 176.000 -0.113 0.000 0.978 57 Q CA 3.671 59.339 55.803 -0.226 0.000 0.844 57 Q CB -0.194 28.421 28.738 -0.205 0.000 0.898 57 Q HN -0.430 7.518 8.270 -0.535 0.000 0.426 58 R N -0.407 120.016 120.500 -0.127 0.000 2.088 58 R HA -0.372 3.994 4.340 0.043 0.000 0.232 58 R C 2.285 178.734 176.300 0.248 0.000 1.136 58 R CA 3.784 59.904 56.100 0.033 0.000 0.926 58 R CB -0.262 30.033 30.300 -0.007 0.000 0.837 58 R HN 0.197 8.195 8.270 -0.244 0.126 0.429 59 Y N -1.594 118.785 120.300 0.131 0.000 2.097 59 Y HA -0.320 4.367 4.550 0.228 0.000 0.282 59 Y C 2.919 178.947 175.900 0.213 0.000 1.152 59 Y CA 0.942 59.195 58.100 0.255 0.000 1.136 59 Y CB -0.749 38.023 38.460 0.521 0.000 0.975 59 Y HN -0.099 8.063 8.280 -0.006 0.113 0.498 60 M N -2.110 117.647 119.600 0.261 0.000 2.195 60 M HA -0.558 3.991 4.480 0.114 0.000 0.260 60 M C 2.139 178.500 176.300 0.103 0.000 1.066 60 M CA 4.249 59.550 55.300 0.000 0.000 1.089 60 M CB -0.583 31.797 32.600 -0.367 0.000 1.377 60 M HN 0.756 9.066 8.290 0.228 0.117 0.411 61 K N -0.584 119.872 120.400 0.093 0.000 2.007 61 K HA -0.404 3.947 4.320 0.052 0.000 0.206 61 K C 2.176 178.841 176.600 0.108 0.000 1.047 61 K CA 3.638 59.972 56.287 0.078 0.000 0.937 61 K CB -0.063 32.472 32.500 0.058 0.000 0.718 61 K HN 0.438 8.499 8.250 0.097 0.247 0.438 62 N N -0.468 118.318 118.700 0.144 0.000 2.270 62 N HA -0.170 4.626 4.740 0.093 0.000 0.181 62 N C 2.532 178.118 175.510 0.127 0.000 1.016 62 N CA 2.277 55.401 53.050 0.123 0.000 0.870 62 N CB 0.102 38.670 38.487 0.135 0.000 0.979 62 N HN -0.401 8.087 8.380 0.180 0.000 0.431 63 L N -0.991 120.343 121.223 0.185 0.000 2.201 63 L HA -0.354 4.061 4.340 0.124 0.000 0.212 63 L C 1.469 178.424 176.870 0.141 0.000 1.105 63 L CA 3.285 58.235 54.840 0.184 0.000 0.775 63 L CB -0.144 42.127 42.059 0.354 0.000 0.913 63 L HN 0.632 8.872 8.230 0.233 0.130 0.440 64 D N -1.334 119.155 120.400 0.148 0.000 2.144 64 D HA -0.277 4.426 4.640 0.105 0.000 0.200 64 D C 0.849 177.186 176.300 0.062 0.000 0.978 64 D CA 2.882 56.944 54.000 0.102 0.000 0.833 64 D CB -0.014 40.841 40.800 0.091 0.000 0.961 64 D HN -0.555 7.787 8.370 0.161 0.125 0.470 65 A N -4.611 118.244 122.820 0.060 0.000 2.066 65 A HA -0.190 4.151 4.320 0.034 0.000 0.218 65 A C 0.842 178.445 177.584 0.032 0.000 1.157 65 A CA 2.333 54.395 52.037 0.041 0.000 0.670 65 A CB -0.027 18.998 19.000 0.042 0.000 0.804 65 A HN -0.596 7.586 8.150 0.073 0.012 0.453 66 K N -2.783 117.639 120.400 0.036 0.000 2.107 66 K HA -0.143 4.187 4.320 0.016 0.000 0.211 66 K C 1.653 178.257 176.600 0.007 0.000 1.024 66 K CA 1.856 58.155 56.287 0.020 0.000 0.953 66 K CB -0.071 32.443 32.500 0.022 0.000 0.831 66 K HN -0.832 7.294 8.250 0.050 0.155 0.454 67 Q N -0.996 118.804 119.800 -0.000 0.000 1.935 67 Q HA -0.269 4.052 4.340 -0.031 0.000 0.212 67 Q C 0.722 176.716 176.000 -0.010 0.000 1.008 67 Q CA 2.636 58.425 55.803 -0.022 0.000 0.868 67 Q CB 0.128 28.837 28.738 -0.049 0.000 0.946 67 Q HN -0.518 7.757 8.270 0.009 0.000 0.418 68 K N -0.123 120.278 120.400 0.002 0.000 2.062 68 K HA -0.177 4.142 4.320 -0.001 0.000 0.251 68 K C -0.518 176.086 176.600 0.007 0.000 1.113 68 K CA -0.046 56.245 56.287 0.006 0.000 1.096 68 K CB -1.212 31.299 32.500 0.018 0.000 1.099 68 K HN 0.066 8.323 8.250 0.011 0.000 0.350 69 K N 6.692 127.093 120.400 0.002 0.000 2.034 69 K HA -0.170 4.153 4.320 0.006 0.000 0.225 69 K C -0.091 176.511 176.600 0.004 0.000 1.190 69 K CA -0.168 56.121 56.287 0.003 0.000 1.152 69 K CB -2.211 30.288 32.500 -0.001 0.000 1.300 69 K HN -0.016 8.219 8.250 -0.003 0.013 0.268 70 A N 5.593 128.418 122.820 0.008 0.000 1.844 70 A HA -0.193 4.130 4.320 0.006 0.000 0.214 70 A C -0.621 176.966 177.584 0.006 0.000 1.217 70 A CA 2.347 54.389 52.037 0.007 0.000 0.644 70 A CB 0.282 19.288 19.000 0.010 0.000 0.850 70 A HN 0.499 8.628 8.150 0.010 0.028 0.456 71 S N -3.862 111.842 115.700 0.006 0.000 2.587 71 S HA 0.071 4.543 4.470 0.004 0.000 0.269 71 S C -1.967 172.636 174.600 0.006 0.000 1.154 71 S CA -1.509 56.694 58.200 0.005 0.000 0.824 71 S CB 0.725 63.928 63.200 0.005 0.000 1.118 71 S HN -0.357 7.958 8.310 0.008 0.000 0.462 72 P HA 0.036 4.459 4.420 0.006 0.000 0.222 72 P C -0.136 177.167 177.300 0.006 0.000 1.153 72 P CA 0.703 63.806 63.100 0.005 0.000 0.798 72 P CB 0.385 32.087 31.700 0.004 0.000 0.796 73 R N 0.000 120.503 120.500 0.005 0.000 2.786 73 R HA 0.000 4.343 4.340 0.005 0.000 0.208 73 R CA 0.000 56.103 56.100 0.005 0.000 0.921 73 R CB 0.000 30.303 30.300 0.004 0.000 0.687 73 R HN 0.000 8.246 8.270 0.005 0.027 0.535