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 2kbs_1_A DATA FIRST_RESID 9 DATA SEQUENCE KEKKVFISLV GSRGLGCSIS SGPIQKPGIF ISHVKPGSLS AEVGLEIGDQ DATA SEQUENCE IVEVNGVDFS NLDHKEAVNV LKSSRSLTIS IVAAAGRELF MT 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 9 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 9 K C 0.000 176.578 176.600 -0.036 0.000 0.988 9 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 9 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 10 E N 4.161 124.339 120.200 -0.038 0.000 2.406 10 E HA -0.213 4.102 4.350 -0.059 0.000 0.258 10 E C -0.896 175.669 176.600 -0.058 0.000 1.043 10 E CA 1.009 57.379 56.400 -0.051 0.000 0.929 10 E CB 0.379 30.052 29.700 -0.045 0.000 0.969 10 E HN 0.274 8.616 8.360 -0.031 0.000 0.462 11 K N 6.667 127.021 120.400 -0.077 0.000 2.156 11 K HA 0.191 4.471 4.320 -0.067 0.000 0.254 11 K C -1.844 174.672 176.600 -0.139 0.000 0.950 11 K CA -0.891 55.343 56.287 -0.088 0.000 0.849 11 K CB 2.238 34.689 32.500 -0.081 0.000 1.100 11 K HN 0.543 8.648 8.250 -0.083 0.096 0.434 12 K N 2.534 122.838 120.400 -0.160 0.000 2.182 12 K HA 0.079 4.192 4.320 -0.345 0.000 0.262 12 K C -1.061 175.287 176.600 -0.420 0.000 0.957 12 K CA -0.867 55.230 56.287 -0.317 0.000 0.842 12 K CB 1.181 33.518 32.500 -0.271 0.000 1.099 12 K HN 0.162 8.349 8.250 -0.106 0.000 0.438 13 V N 4.450 123.983 119.914 -0.635 0.000 2.668 13 V HA 0.215 4.140 4.120 -0.325 0.000 0.304 13 V C -2.130 173.581 176.094 -0.639 0.000 1.071 13 V CA -1.334 60.673 62.300 -0.487 0.000 0.894 13 V CB 3.633 35.314 31.823 -0.238 0.000 1.008 13 V HN 0.310 8.092 8.190 -0.679 0.000 0.425 14 F N 5.147 125.072 119.950 -0.042 0.000 2.402 14 F HA 0.212 4.712 4.527 -0.046 0.000 0.355 14 F C -0.560 175.222 175.800 -0.031 0.000 1.123 14 F CA -1.279 56.698 58.000 -0.038 0.000 1.021 14 F CB 1.278 40.260 39.000 -0.031 0.000 1.160 14 F HN 0.131 8.494 8.300 0.104 0.000 0.451 15 I N 5.817 126.445 120.570 0.097 0.000 2.321 15 I HA 0.213 4.421 4.170 0.063 0.000 0.291 15 I C -1.276 174.878 176.117 0.061 0.000 0.998 15 I CA -1.697 59.638 61.300 0.058 0.000 1.227 15 I CB 0.464 38.474 38.000 0.016 0.000 1.368 15 I HN 0.125 8.371 8.210 0.060 0.000 0.466 16 S N 5.979 121.710 115.700 0.052 0.000 2.672 16 S HA 0.260 4.752 4.470 0.037 0.000 0.291 16 S C -1.347 173.269 174.600 0.027 0.000 1.145 16 S CA -1.389 56.834 58.200 0.038 0.000 1.013 16 S CB 2.508 65.728 63.200 0.034 0.000 1.017 16 S HN 0.361 8.701 8.310 0.050 0.000 0.487 17 L N 8.810 130.047 121.223 0.023 0.000 2.382 17 L HA 0.015 4.367 4.340 0.019 0.000 0.259 17 L C 0.518 177.396 176.870 0.014 0.000 1.291 17 L CA -0.110 54.741 54.840 0.019 0.000 1.176 17 L CB -1.082 40.988 42.059 0.019 0.000 1.373 17 L HN 0.729 8.974 8.230 0.024 0.000 0.426 18 V N 0.121 120.042 119.914 0.013 0.000 2.515 18 V HA -0.193 3.931 4.120 0.007 0.000 0.250 18 V C 0.419 176.518 176.094 0.008 0.000 1.058 18 V CA 1.876 64.181 62.300 0.008 0.000 1.064 18 V CB 0.067 31.894 31.823 0.006 0.000 0.675 18 V HN -0.188 7.977 8.190 0.015 0.034 0.461 19 G N 1.179 109.985 108.800 0.010 0.000 3.441 19 G HA2 0.078 4.043 3.960 0.007 0.000 0.195 19 G HA3 0.078 4.044 3.960 0.009 0.000 0.195 19 G C -1.602 173.304 174.900 0.010 0.000 1.633 19 G CA -0.230 44.876 45.100 0.009 0.000 0.895 19 G HN -0.057 8.218 8.290 0.011 0.021 0.654 20 S N -2.303 113.404 115.700 0.011 0.000 2.825 20 S HA 0.205 4.682 4.470 0.012 0.000 0.242 20 S C -1.227 173.381 174.600 0.013 0.000 0.980 20 S CA -0.513 57.694 58.200 0.012 0.000 1.107 20 S CB 0.289 63.495 63.200 0.010 0.000 1.172 20 S HN -0.321 7.995 8.310 0.011 0.000 0.483 21 R N 0.268 120.777 120.500 0.015 0.000 2.740 21 R HA 0.284 4.634 4.340 0.017 0.000 0.273 21 R C -0.312 175.999 176.300 0.020 0.000 0.998 21 R CA -0.873 55.237 56.100 0.017 0.000 0.900 21 R CB 1.582 31.892 30.300 0.016 0.000 1.223 21 R HN -0.186 8.093 8.270 0.015 0.000 0.466 22 G N -0.682 108.132 108.800 0.022 0.000 2.527 22 G HA2 0.008 3.983 3.960 0.026 0.000 0.279 22 G HA3 0.008 3.985 3.960 0.029 0.000 0.279 22 G C 0.665 175.580 174.900 0.025 0.000 1.374 22 G CA -0.822 44.294 45.100 0.026 0.000 1.053 22 G HN -0.014 8.289 8.290 0.022 0.000 0.539 23 L N -1.670 119.569 121.223 0.028 0.000 2.095 23 L HA -0.039 4.314 4.340 0.022 0.000 0.204 23 L C 1.075 177.960 176.870 0.024 0.000 1.080 23 L CA 1.870 56.724 54.840 0.024 0.000 0.759 23 L CB 0.673 42.745 42.059 0.023 0.000 0.914 23 L HN 0.270 8.519 8.230 0.031 0.000 0.439 24 G N -5.662 103.157 108.800 0.031 0.000 2.135 24 G HA2 -0.279 3.705 3.960 0.039 0.000 0.183 24 G HA3 -0.279 3.698 3.960 0.028 0.000 0.183 24 G C -1.621 173.303 174.900 0.039 0.000 1.004 24 G CA -0.030 45.090 45.100 0.034 0.000 0.677 24 G HN 0.182 8.494 8.290 0.035 0.000 0.512 25 C N -1.777 117.549 119.300 0.044 0.000 2.889 25 C HA 0.828 5.442 4.460 0.052 -0.122 0.307 25 C C -1.967 173.069 174.990 0.078 0.000 1.251 25 C CA -3.597 55.452 59.018 0.051 0.000 1.593 25 C CB 3.003 30.761 27.740 0.031 0.000 2.104 25 C HN -0.435 7.822 8.230 0.044 0.000 0.476 26 S N -0.068 115.691 115.700 0.099 0.000 2.739 26 S HA 0.635 5.178 4.470 0.122 0.000 0.306 26 S C -1.298 173.393 174.600 0.151 0.000 1.115 26 S CA -1.563 56.714 58.200 0.128 0.000 0.985 26 S CB 1.769 65.055 63.200 0.142 0.000 1.133 26 S HN -0.165 8.201 8.310 0.094 0.000 0.541 27 I N -4.382 116.301 120.570 0.190 0.000 2.802 27 I HA 0.587 5.028 4.170 0.194 -0.154 0.298 27 I C -1.806 174.419 176.117 0.181 0.000 1.176 27 I CA -1.752 59.667 61.300 0.197 0.000 1.025 27 I CB 4.364 42.485 38.000 0.201 0.000 1.243 27 I HN 0.026 8.357 8.210 0.201 0.000 0.424 28 S N 1.408 117.173 115.700 0.107 0.000 2.634 28 S HA 0.406 4.894 4.470 0.030 0.000 0.296 28 S C -1.466 173.023 174.600 -0.185 0.000 1.104 28 S CA -1.741 56.444 58.200 -0.025 0.000 0.920 28 S CB 2.052 65.248 63.200 -0.007 0.000 1.111 28 S HN 0.027 8.331 8.310 0.202 0.127 0.493 29 S N 2.327 117.856 115.700 -0.285 0.000 2.525 29 S HA 0.707 5.358 4.470 -0.029 -0.199 0.290 29 S C 0.406 174.771 174.600 -0.391 0.000 1.152 29 S CA -0.823 57.253 58.200 -0.207 0.000 1.072 29 S CB 2.645 65.780 63.200 -0.110 0.000 1.027 29 S HN 0.267 8.462 8.310 -0.191 0.000 0.500 30 G N 2.999 111.627 108.800 -0.286 0.000 2.557 30 G HA2 0.333 3.731 3.960 -0.936 0.000 0.292 30 G HA3 0.333 4.169 3.960 -0.206 0.000 0.292 30 G C -2.034 172.773 174.900 -0.155 0.000 1.237 30 G CA -1.731 43.076 45.100 -0.489 0.000 0.978 30 G HN -0.303 8.134 8.290 0.244 0.000 0.498 31 P HA 0.091 4.463 4.420 -0.080 0.000 0.306 31 P C -0.564 176.731 177.300 -0.008 0.000 1.301 31 P CA -0.691 62.369 63.100 -0.067 0.000 0.744 31 P CB 1.334 32.994 31.700 -0.067 0.000 1.400 32 I N -3.681 116.886 120.570 -0.006 0.000 2.852 32 I HA -0.268 3.910 4.170 0.012 0.000 0.264 32 I C 1.695 177.823 176.117 0.018 0.000 1.179 32 I CA 2.136 63.440 61.300 0.007 0.000 1.480 32 I CB -0.074 37.925 38.000 -0.001 0.000 1.111 32 I HN -0.046 8.153 8.210 -0.018 0.000 0.441 33 Q N 0.354 120.165 119.800 0.018 0.000 2.167 33 Q HA -0.146 4.206 4.340 0.020 0.000 0.202 33 Q C 0.011 176.039 176.000 0.045 0.000 0.970 33 Q CA 1.892 57.710 55.803 0.026 0.000 0.855 33 Q CB 0.487 29.238 28.738 0.021 0.000 0.911 33 Q HN -0.082 8.193 8.270 0.008 0.000 0.438 34 K N -3.960 116.484 120.400 0.073 0.000 3.088 34 K HA 0.328 4.694 4.320 0.077 0.000 0.193 34 K C -2.761 173.951 176.600 0.186 0.000 1.176 34 K CA -1.817 54.538 56.287 0.114 0.000 0.907 34 K CB 0.292 32.877 32.500 0.141 0.000 1.139 34 K HN -0.429 7.842 8.250 0.067 0.019 0.597 35 P HA 0.055 4.644 4.420 0.191 -0.054 0.276 35 P C -0.764 176.623 177.300 0.146 0.000 1.230 35 P CA -0.153 63.035 63.100 0.147 0.000 0.776 35 P CB 0.682 32.422 31.700 0.067 0.000 0.888 36 G N -0.558 108.387 108.800 0.241 0.000 2.320 36 G HA2 0.118 4.083 3.960 0.009 0.000 0.296 36 G HA3 0.118 4.142 3.960 -0.085 -0.115 0.296 36 G C -2.179 172.789 174.900 0.114 0.000 1.306 36 G CA 0.102 45.238 45.100 0.061 0.000 0.836 36 G HN -0.409 8.115 8.290 0.390 0.000 0.517 37 I N -0.039 120.513 120.570 -0.030 0.000 2.312 37 I HA 0.353 4.576 4.170 0.087 0.000 0.291 37 I C -1.346 174.760 176.117 -0.018 0.000 1.031 37 I CA -1.885 59.453 61.300 0.063 0.000 1.293 37 I CB -1.768 36.350 38.000 0.196 0.000 1.403 37 I HN -0.131 8.073 8.210 -0.058 -0.029 0.484 38 F N 6.307 126.260 119.950 0.006 0.000 2.518 38 F HA 0.382 5.058 4.527 0.083 -0.100 0.338 38 F C 0.515 176.369 175.800 0.090 0.000 1.065 38 F CA -2.101 55.946 58.000 0.079 0.000 1.012 38 F CB 3.106 42.193 39.000 0.146 0.000 1.297 38 F HN 0.836 9.440 8.300 0.508 0.000 0.489 39 I N 0.868 121.614 120.570 0.294 0.000 2.377 39 I HA 0.334 4.750 4.170 0.155 -0.153 0.293 39 I C -0.376 175.851 176.117 0.184 0.000 0.987 39 I CA -1.547 59.853 61.300 0.166 0.000 1.185 39 I CB 0.848 38.879 38.000 0.052 0.000 1.341 39 I HN 0.006 8.414 8.210 0.331 0.000 0.455 40 S N 6.084 121.886 115.700 0.170 0.000 2.713 40 S HA 0.217 4.834 4.470 0.245 0.000 0.296 40 S C -0.546 174.125 174.600 0.117 0.000 1.114 40 S CA -1.835 56.481 58.200 0.193 0.000 0.997 40 S CB 1.635 64.969 63.200 0.223 0.000 1.249 40 S HN 0.470 8.738 8.310 0.152 0.133 0.534 41 H N 1.115 120.223 119.070 0.063 0.000 3.016 41 H HA -0.165 4.395 4.556 0.005 0.000 0.345 41 H C -1.331 174.014 175.328 0.029 0.000 1.066 41 H CA 1.370 57.436 56.048 0.031 0.000 1.390 41 H CB 0.747 30.532 29.762 0.038 0.000 1.344 41 H HN 0.215 8.670 8.280 0.292 0.000 0.605 42 V N -2.544 117.348 119.914 -0.037 0.000 3.040 42 V HA 0.616 4.874 4.120 0.066 -0.098 0.312 42 V C -1.758 174.372 176.094 0.059 0.000 1.115 42 V CA -2.981 59.330 62.300 0.018 0.000 0.998 42 V CB 3.999 35.800 31.823 -0.037 0.000 1.042 42 V HN -0.051 7.932 8.190 -0.345 0.000 0.433 43 K N 2.508 122.945 120.400 0.061 0.000 2.110 43 K HA 0.511 4.884 4.320 0.089 0.000 0.263 43 K C -1.520 175.098 176.600 0.031 0.000 0.975 43 K CA -3.248 53.076 56.287 0.062 0.000 0.895 43 K CB 0.678 33.212 32.500 0.056 0.000 1.060 43 K HN 0.636 8.797 8.250 0.052 0.120 0.448 44 P HA 0.068 4.492 4.420 0.007 0.000 0.279 44 P C 0.719 178.028 177.300 0.015 0.000 1.239 44 P CA 0.365 63.474 63.100 0.016 0.000 0.789 44 P CB 0.195 31.906 31.700 0.018 0.000 0.933 45 G N 2.418 111.224 108.800 0.010 0.000 2.268 45 G HA2 -0.291 3.675 3.960 0.008 0.000 0.240 45 G HA3 -0.291 3.677 3.960 0.012 0.000 0.240 45 G C -0.099 174.808 174.900 0.012 0.000 1.010 45 G CA -0.318 44.788 45.100 0.011 0.000 0.618 45 G HN 0.443 8.737 8.290 0.007 0.000 0.516 46 S N 1.270 116.978 115.700 0.014 0.000 2.633 46 S HA -0.027 4.453 4.470 0.016 0.000 0.257 46 S C 0.532 175.139 174.600 0.013 0.000 1.265 46 S CA -0.292 57.917 58.200 0.015 0.000 0.980 46 S CB 1.143 64.355 63.200 0.019 0.000 1.017 46 S HN -0.657 7.559 8.310 0.015 0.102 0.577 47 L N 0.547 121.779 121.223 0.015 0.000 2.109 47 L HA -0.244 4.106 4.340 0.017 0.000 0.207 47 L C 1.932 178.808 176.870 0.010 0.000 1.086 47 L CA 2.848 57.697 54.840 0.016 0.000 0.760 47 L CB -0.279 41.792 42.059 0.020 0.000 0.910 47 L HN 0.335 8.575 8.230 0.017 0.000 0.437 48 S N -0.214 115.490 115.700 0.007 0.000 2.359 48 S HA -0.439 4.026 4.470 -0.008 0.000 0.223 48 S C 1.855 176.448 174.600 -0.012 0.000 1.039 48 S CA 4.146 62.344 58.200 -0.004 0.000 1.042 48 S CB -0.250 62.950 63.200 -0.001 0.000 0.915 48 S HN 0.599 8.793 8.310 0.011 0.122 0.439 49 A N 0.104 122.918 122.820 -0.009 0.000 1.969 49 A HA -0.171 4.133 4.320 -0.027 0.000 0.218 49 A C 1.999 179.578 177.584 -0.009 0.000 1.169 49 A CA 2.533 54.560 52.037 -0.015 0.000 0.635 49 A CB -0.736 18.257 19.000 -0.011 0.000 0.810 49 A HN 0.352 8.500 8.150 -0.003 0.000 0.445 50 E N -2.055 118.145 120.200 0.000 0.000 2.150 50 E HA -0.239 4.114 4.350 0.004 0.000 0.193 50 E C 1.938 178.545 176.600 0.010 0.000 0.985 50 E CA 2.408 58.812 56.400 0.006 0.000 0.814 50 E CB 0.201 29.909 29.700 0.012 0.000 0.752 50 E HN -0.666 7.587 8.360 0.003 0.108 0.466 51 V N -7.884 112.035 119.914 0.008 0.000 3.052 51 V HA 0.088 4.226 4.120 0.030 0.000 0.254 51 V C 0.546 176.635 176.094 -0.009 0.000 1.100 51 V CA 0.139 62.445 62.300 0.010 0.000 1.112 51 V CB 0.721 32.546 31.823 0.003 0.000 0.738 51 V HN -0.349 7.718 8.190 0.003 0.125 0.469 52 G N -0.492 108.296 108.800 -0.019 0.000 2.226 52 G HA2 -0.312 3.629 3.960 -0.031 0.000 0.176 52 G HA3 -0.312 3.631 3.960 -0.028 0.000 0.176 52 G C -0.616 174.257 174.900 -0.046 0.000 1.042 52 G CA -0.429 44.653 45.100 -0.031 0.000 0.732 52 G HN -0.601 7.534 8.290 -0.017 0.145 0.494 53 L N -0.007 121.188 121.223 -0.047 0.000 2.399 53 L HA 0.160 4.463 4.340 -0.061 0.000 0.265 53 L C -1.306 175.519 176.870 -0.076 0.000 1.089 53 L CA -0.284 54.522 54.840 -0.057 0.000 0.802 53 L CB 1.935 43.968 42.059 -0.043 0.000 1.180 53 L HN -0.155 7.951 8.230 -0.038 0.101 0.454 54 E N -3.467 116.679 120.200 -0.090 0.000 2.401 54 E HA 0.139 4.397 4.350 -0.153 0.000 0.276 54 E C -1.993 174.517 176.600 -0.151 0.000 1.184 54 E CA -1.249 55.070 56.400 -0.135 0.000 0.902 54 E CB 1.667 31.280 29.700 -0.145 0.000 1.356 54 E HN -0.430 7.984 8.360 -0.076 -0.099 0.420 55 I N -0.378 120.059 120.570 -0.222 0.000 2.813 55 I HA -0.334 3.848 4.170 -0.236 -0.154 0.287 55 I C 1.654 177.516 176.117 -0.425 0.000 1.196 55 I CA 2.041 63.137 61.300 -0.341 0.000 1.421 55 I CB -0.409 37.324 38.000 -0.446 0.000 1.365 55 I HN 0.382 8.442 8.210 -0.250 0.000 0.591 56 G N 4.722 113.195 108.800 -0.545 0.000 2.399 56 G HA2 -0.411 3.364 3.960 -0.308 0.000 0.216 56 G HA3 -0.411 3.387 3.960 -0.269 0.000 0.216 56 G C -0.514 174.376 174.900 -0.018 0.000 1.096 56 G CA -0.144 44.780 45.100 -0.293 0.000 0.650 56 G HN 0.117 8.049 8.290 -0.596 0.000 0.512 57 D N 2.667 123.036 120.400 -0.052 0.000 2.346 57 D HA -0.193 4.419 4.640 -0.046 0.000 0.236 57 D C -1.393 174.892 176.300 -0.025 0.000 1.259 57 D CA 1.898 55.875 54.000 -0.038 0.000 0.898 57 D CB 0.667 41.433 40.800 -0.057 0.000 1.178 57 D HN -0.583 7.644 8.370 -0.102 0.082 0.457 58 Q N -1.873 117.867 119.800 -0.100 0.000 2.334 58 Q HA 0.352 4.686 4.340 -0.201 -0.115 0.249 58 Q C -1.021 174.887 176.000 -0.153 0.000 0.909 58 Q CA -0.784 54.894 55.803 -0.208 0.000 0.823 58 Q CB 3.609 32.110 28.738 -0.395 0.000 1.353 58 Q HN -0.027 8.187 8.270 -0.095 0.000 0.433 59 I N 6.330 126.840 120.570 -0.101 0.000 2.587 59 I HA -0.256 3.921 4.170 -0.156 -0.100 0.284 59 I C -0.229 175.861 176.117 -0.044 0.000 1.134 59 I CA 1.636 62.871 61.300 -0.108 0.000 1.410 59 I CB -0.333 37.590 38.000 -0.128 0.000 1.392 59 I HN 0.150 8.320 8.210 -0.066 0.000 0.545 60 V N -2.232 117.625 119.914 -0.094 0.000 3.427 60 V HA 0.343 4.506 4.120 0.072 0.000 0.305 60 V C -0.657 175.423 176.094 -0.023 0.000 1.412 60 V CA -1.044 61.247 62.300 -0.015 0.000 1.086 60 V CB 0.802 32.596 31.823 -0.048 0.000 0.964 60 V HN 0.816 8.811 8.190 -0.147 0.107 0.439 61 E N 0.168 120.240 120.200 -0.213 0.000 2.401 61 E HA 0.492 5.023 4.350 -0.078 -0.228 0.283 61 E C -2.384 173.881 176.600 -0.558 0.000 1.053 61 E CA -0.227 56.022 56.400 -0.251 0.000 0.842 61 E CB 4.606 34.223 29.700 -0.138 0.000 1.222 61 E HN -0.533 7.559 8.360 -0.345 0.061 0.429 62 V N 3.433 123.070 119.914 -0.462 0.000 2.614 62 V HA 0.317 4.381 4.120 -0.384 -0.174 0.281 62 V C -0.558 175.462 176.094 -0.124 0.000 1.031 62 V CA -1.717 60.328 62.300 -0.424 0.000 0.899 62 V CB 0.849 32.230 31.823 -0.737 0.000 1.037 62 V HN 0.629 8.695 8.190 -0.207 0.000 0.456 63 N N 8.508 127.156 118.700 -0.087 0.000 2.747 63 N HA -0.375 4.360 4.740 -0.008 0.000 0.249 63 N C -0.392 175.122 175.510 0.006 0.000 1.107 63 N CA 1.446 54.487 53.050 -0.016 0.000 0.707 63 N CB -0.642 37.851 38.487 0.010 0.000 1.054 63 N HN 1.179 9.391 8.380 -0.121 0.096 0.555 64 G N -4.874 103.923 108.800 -0.006 0.000 2.279 64 G HA2 -0.480 3.635 3.960 0.007 0.000 0.223 64 G HA3 -0.480 3.494 3.960 0.024 0.000 0.223 64 G C -0.745 174.182 174.900 0.045 0.000 1.015 64 G CA -0.018 45.092 45.100 0.016 0.000 0.621 64 G HN -0.460 7.976 8.290 -0.040 -0.171 0.506 65 V N 4.981 124.946 119.914 0.085 0.000 2.450 65 V HA -0.275 3.918 4.120 0.122 0.000 0.281 65 V C -0.727 175.518 176.094 0.251 0.000 1.019 65 V CA 0.800 63.202 62.300 0.171 0.000 1.062 65 V CB 0.149 32.134 31.823 0.271 0.000 0.979 65 V HN -0.638 7.428 8.190 0.070 0.166 0.477 66 D N 8.169 128.678 120.400 0.182 0.000 2.401 66 D HA -0.084 4.766 4.640 0.149 -0.120 0.254 66 D C -0.251 176.230 176.300 0.302 0.000 1.192 66 D CA 0.656 54.765 54.000 0.180 0.000 0.885 66 D CB -0.069 40.781 40.800 0.084 0.000 1.147 66 D HN 0.374 8.817 8.370 0.122 0.000 0.478 67 F N 4.296 124.224 119.950 -0.037 0.000 2.645 67 F HA 0.115 4.627 4.527 -0.026 0.000 0.300 67 F C 0.553 176.318 175.800 -0.057 0.000 1.115 67 F CA -1.445 56.530 58.000 -0.042 0.000 1.355 67 F CB 0.280 39.247 39.000 -0.055 0.000 1.026 67 F HN -0.165 8.267 8.300 0.336 0.070 0.536 68 S N -0.138 115.615 115.700 0.088 0.000 2.368 68 S HA -0.265 4.209 4.470 0.006 0.000 0.225 68 S C -0.052 174.544 174.600 -0.006 0.000 1.030 68 S CA 3.270 61.483 58.200 0.021 0.000 0.999 68 S CB 0.050 63.259 63.200 0.015 0.000 0.844 68 S HN 0.361 8.641 8.310 0.103 0.092 0.459 69 N N -4.630 114.059 118.700 -0.019 0.000 2.387 69 N HA -0.001 4.726 4.740 -0.022 0.000 0.259 69 N C -1.283 174.182 175.510 -0.074 0.000 1.369 69 N CA -1.301 51.730 53.050 -0.032 0.000 0.867 69 N CB 0.118 38.596 38.487 -0.016 0.000 1.341 69 N HN -0.385 7.987 8.380 -0.014 0.000 0.495 70 L N 1.128 122.260 121.223 -0.152 0.000 2.426 70 L HA 0.073 4.292 4.340 -0.201 0.000 0.271 70 L C -0.777 175.962 176.870 -0.219 0.000 1.169 70 L CA 0.961 55.633 54.840 -0.279 0.000 0.836 70 L CB 1.169 42.813 42.059 -0.693 0.000 1.112 70 L HN -0.765 7.266 8.230 -0.138 0.116 0.465 71 D N 3.465 123.772 120.400 -0.156 0.000 2.400 71 D HA -0.124 4.499 4.640 -0.028 0.000 0.238 71 D C 0.761 177.045 176.300 -0.026 0.000 1.157 71 D CA 0.898 54.860 54.000 -0.063 0.000 0.889 71 D CB 1.796 42.574 40.800 -0.037 0.000 1.199 71 D HN -0.032 8.244 8.370 -0.157 0.000 0.436 72 H N 4.544 123.580 119.070 -0.057 0.000 2.290 72 H HA -0.327 4.223 4.556 -0.011 0.000 0.298 72 H C 2.041 177.352 175.328 -0.027 0.000 1.087 72 H CA 3.485 59.519 56.048 -0.022 0.000 1.291 72 H CB 0.451 30.217 29.762 0.008 0.000 1.369 72 H HN 0.548 8.914 8.280 0.143 0.000 0.492 73 K N -1.684 118.758 120.400 0.070 0.000 2.103 73 K HA -0.324 3.957 4.320 -0.064 0.000 0.207 73 K C 2.456 179.060 176.600 0.008 0.000 1.048 73 K CA 3.821 60.099 56.287 -0.015 0.000 0.930 73 K CB -0.431 32.048 32.500 -0.035 0.000 0.716 73 K HN -0.052 8.242 8.250 0.073 0.000 0.444 74 E N -1.391 118.798 120.200 -0.020 0.000 2.085 74 E HA -0.282 4.053 4.350 -0.025 0.000 0.194 74 E C 1.933 178.503 176.600 -0.050 0.000 0.994 74 E CA 3.057 59.423 56.400 -0.057 0.000 0.801 74 E CB -0.418 29.206 29.700 -0.127 0.000 0.743 74 E HN 0.092 8.429 8.360 -0.021 0.010 0.453 75 A N -0.402 122.368 122.820 -0.082 0.000 1.877 75 A HA -0.208 4.147 4.320 0.058 0.000 0.216 75 A C 2.483 180.201 177.584 0.223 0.000 1.186 75 A CA 3.348 55.426 52.037 0.067 0.000 0.620 75 A CB -0.715 18.354 19.000 0.115 0.000 0.822 75 A HN -0.234 7.770 8.150 -0.082 0.097 0.443 76 V N -1.541 118.474 119.914 0.168 0.000 2.427 76 V HA -0.502 3.711 4.120 0.155 0.000 0.248 76 V C 2.093 178.242 176.094 0.092 0.000 1.051 76 V CA 3.555 65.934 62.300 0.131 0.000 1.048 76 V CB -1.202 30.669 31.823 0.079 0.000 0.666 76 V HN -0.359 7.929 8.190 0.163 0.000 0.456 77 N N 0.611 119.352 118.700 0.069 0.000 2.039 77 N HA -0.267 4.498 4.740 0.041 0.000 0.193 77 N C 2.441 177.995 175.510 0.073 0.000 1.044 77 N CA 4.034 57.116 53.050 0.053 0.000 0.847 77 N CB 0.520 39.026 38.487 0.032 0.000 1.030 77 N HN -0.022 8.290 8.380 0.061 0.104 0.422 78 V N -1.352 118.623 119.914 0.102 0.000 2.332 78 V HA -0.442 3.731 4.120 0.089 0.000 0.248 78 V C 1.849 178.011 176.094 0.113 0.000 1.055 78 V CA 3.916 66.288 62.300 0.121 0.000 1.038 78 V CB -0.277 31.662 31.823 0.193 0.000 0.651 78 V HN -0.101 8.152 8.190 0.105 0.000 0.450 79 L N -1.903 119.401 121.223 0.135 0.000 2.141 79 L HA -0.200 4.186 4.340 0.078 0.000 0.209 79 L C 2.017 178.928 176.870 0.070 0.000 1.094 79 L CA 2.209 57.108 54.840 0.099 0.000 0.763 79 L CB -1.322 40.807 42.059 0.118 0.000 0.908 79 L HN -0.406 7.919 8.230 0.173 0.009 0.437 80 K N -2.682 117.758 120.400 0.067 0.000 2.167 80 K HA -0.186 4.161 4.320 0.046 0.000 0.203 80 K C 1.369 177.994 176.600 0.041 0.000 1.052 80 K CA 1.461 57.777 56.287 0.049 0.000 0.956 80 K CB -0.265 32.261 32.500 0.043 0.000 0.735 80 K HN -0.145 8.024 8.250 0.078 0.128 0.451 81 S N -1.443 114.283 115.700 0.045 0.000 2.343 81 S HA -0.103 4.385 4.470 0.031 0.000 0.219 81 S C 0.739 175.359 174.600 0.034 0.000 1.033 81 S CA 2.830 61.052 58.200 0.037 0.000 1.014 81 S CB 0.675 63.900 63.200 0.040 0.000 0.915 81 S HN -0.052 8.104 8.310 0.054 0.186 0.435 82 S N 0.142 115.865 115.700 0.039 0.000 2.422 82 S HA 0.124 4.611 4.470 0.029 0.000 0.298 82 S C -0.397 174.222 174.600 0.032 0.000 1.118 82 S CA -0.165 58.054 58.200 0.033 0.000 1.083 82 S CB 0.773 63.993 63.200 0.034 0.000 0.971 82 S HN -0.622 7.716 8.310 0.047 0.000 0.478 83 R N 4.410 124.926 120.500 0.027 0.000 2.092 83 R HA -0.249 4.108 4.340 0.028 0.000 0.231 83 R C -0.625 175.691 176.300 0.027 0.000 1.119 83 R CA 1.703 57.819 56.100 0.026 0.000 0.970 83 R CB 0.016 30.330 30.300 0.022 0.000 0.864 83 R HN 0.252 8.537 8.270 0.025 0.000 0.440 84 S N 0.437 116.153 115.700 0.027 0.000 2.520 84 S HA 0.481 5.171 4.470 0.034 -0.199 0.324 84 S C -1.035 173.585 174.600 0.035 0.000 1.069 84 S CA -1.063 57.156 58.200 0.032 0.000 1.121 84 S CB 1.005 64.222 63.200 0.029 0.000 0.971 84 S HN -0.539 7.786 8.310 0.026 0.000 0.463 85 L N 2.265 123.508 121.223 0.034 0.000 2.434 85 L HA 0.366 4.729 4.340 0.037 0.000 0.260 85 L C -0.455 176.427 176.870 0.019 0.000 0.983 85 L CA -0.970 53.885 54.840 0.025 0.000 0.820 85 L CB 2.979 45.041 42.059 0.005 0.000 1.361 85 L HN 0.385 8.635 8.230 0.032 0.000 0.410 86 T N 4.070 118.640 114.554 0.026 0.000 2.749 86 T HA 0.118 4.466 4.350 -0.004 0.000 0.295 86 T C -0.984 173.614 174.700 -0.170 0.000 0.936 86 T CA 1.713 63.802 62.100 -0.018 0.000 1.060 86 T CB -0.036 68.896 68.868 0.107 0.000 0.904 86 T HN 0.304 8.565 8.240 0.036 0.000 0.500 87 I N 3.241 123.649 120.570 -0.270 0.000 2.406 87 I HA 0.663 4.772 4.170 -0.343 -0.145 0.290 87 I C -1.654 174.252 176.117 -0.351 0.000 0.999 87 I CA -2.415 58.692 61.300 -0.322 0.000 1.124 87 I CB 1.772 39.593 38.000 -0.298 0.000 1.289 87 I HN 0.947 8.982 8.210 -0.292 0.000 0.441 88 S N 7.234 122.743 115.700 -0.318 0.000 2.410 88 S HA 0.316 4.694 4.470 -0.294 -0.084 0.304 88 S C -1.380 173.088 174.600 -0.220 0.000 1.095 88 S CA -0.446 57.597 58.200 -0.262 0.000 1.089 88 S CB 0.698 63.781 63.200 -0.197 0.000 0.968 88 S HN 0.554 8.532 8.310 -0.329 0.134 0.480 89 I N 6.033 126.486 120.570 -0.194 0.000 2.562 89 I HA 0.445 4.651 4.170 -0.150 -0.126 0.301 89 I C -2.514 173.531 176.117 -0.119 0.000 1.003 89 I CA -2.989 58.220 61.300 -0.151 0.000 1.127 89 I CB 4.052 41.969 38.000 -0.138 0.000 1.304 89 I HN 0.186 8.270 8.210 -0.210 0.000 0.446 90 V N 7.575 127.428 119.914 -0.103 0.000 2.407 90 V HA 0.299 4.573 4.120 -0.075 -0.200 0.291 90 V C -1.159 174.893 176.094 -0.070 0.000 1.018 90 V CA -1.649 60.602 62.300 -0.081 0.000 0.842 90 V CB 1.812 33.591 31.823 -0.073 0.000 0.996 90 V HN 0.268 8.391 8.190 -0.111 0.000 0.426 91 A N 8.433 131.218 122.820 -0.058 0.000 2.540 91 A HA -0.115 4.346 4.320 -0.051 -0.171 0.239 91 A C 0.286 177.851 177.584 -0.032 0.000 1.061 91 A CA 1.067 53.076 52.037 -0.046 0.000 0.758 91 A CB 0.099 19.074 19.000 -0.041 0.000 0.991 91 A HN -0.082 8.034 8.150 -0.058 0.000 0.502 92 A N 1.410 124.218 122.820 -0.020 0.000 3.907 92 A HA -0.400 3.932 4.320 0.018 0.000 0.257 92 A C 1.114 178.707 177.584 0.016 0.000 0.945 92 A CA 1.333 53.373 52.037 0.005 0.000 1.394 92 A CB -1.480 17.522 19.000 0.002 0.000 1.011 92 A HN 0.825 8.960 8.150 -0.025 0.000 0.829 93 A N -0.764 122.042 122.820 -0.025 0.000 2.076 93 A HA -0.216 4.082 4.320 -0.036 0.000 0.220 93 A C 0.326 177.873 177.584 -0.063 0.000 1.160 93 A CA 2.611 54.611 52.037 -0.061 0.000 0.653 93 A CB -0.234 18.693 19.000 -0.121 0.000 0.801 93 A HN 0.041 8.056 8.150 -0.040 0.112 0.455 94 G N -4.129 104.693 108.800 0.037 0.000 2.739 94 G HA2 0.197 4.418 3.960 0.437 0.000 0.200 94 G HA3 0.197 4.619 3.960 0.394 -0.227 0.200 94 G C 0.822 176.011 174.900 0.482 0.000 1.069 94 G CA 0.201 45.507 45.100 0.343 0.000 0.768 94 G HN -0.517 7.743 8.290 0.028 0.047 0.565 95 R N 1.330 121.973 120.500 0.237 0.000 2.127 95 R HA -0.414 4.048 4.340 0.203 0.000 0.238 95 R C 1.704 178.133 176.300 0.215 0.000 1.134 95 R CA 3.614 59.826 56.100 0.186 0.000 0.975 95 R CB -0.406 29.928 30.300 0.058 0.000 0.865 95 R HN -0.163 8.116 8.270 0.134 0.071 0.447 96 E N -1.298 119.009 120.200 0.179 0.000 2.085 96 E HA -0.266 4.148 4.350 0.107 0.000 0.194 96 E C 1.993 178.688 176.600 0.158 0.000 0.994 96 E CA 2.789 59.273 56.400 0.140 0.000 0.801 96 E CB -0.306 29.460 29.700 0.111 0.000 0.743 96 E HN -0.664 7.776 8.360 0.163 0.019 0.453 97 L N -1.960 119.400 121.223 0.228 0.000 2.044 97 L HA -0.261 4.120 4.340 0.069 0.000 0.205 97 L C 1.871 178.769 176.870 0.047 0.000 1.075 97 L CA 1.946 56.858 54.840 0.121 0.000 0.747 97 L CB -0.459 41.666 42.059 0.109 0.000 0.903 97 L HN -0.587 7.740 8.230 0.328 0.100 0.435 98 F N -1.761 118.200 119.950 0.019 0.000 2.192 98 F HA -0.379 4.120 4.527 -0.048 0.000 0.301 98 F C 1.864 177.664 175.800 0.000 0.000 1.079 98 F CA 3.347 61.344 58.000 -0.005 0.000 1.303 98 F CB 0.086 39.103 39.000 0.029 0.000 1.024 98 F HN -0.348 8.228 8.300 0.460 0.000 0.494 99 M N -1.339 118.374 119.600 0.188 0.000 3.447 99 M HA -0.094 4.455 4.480 0.115 0.000 0.217 99 M C -0.231 176.101 176.300 0.053 0.000 1.597 99 M CA -0.394 54.971 55.300 0.108 0.000 1.695 99 M CB -2.822 29.831 32.600 0.089 0.000 1.196 99 M HN -0.605 7.788 8.290 0.211 0.023 0.538 100 T N 0.000 114.572 114.554 0.029 0.000 3.816 100 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 100 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 100 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 100 T HN 0.000 8.223 8.240 0.046 0.044 0.658