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 2fve_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKETIDKVS DIVKEKLALG ADVVVTADSE FSKLGADSLD TVEIVMNLEE DATA SEQUENCE EFGINVDEDK AQDISTIQQA ADVIEGLLEK KA 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 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 K N 0.133 120.522 120.400 -0.018 0.000 2.258 2 K HA 0.351 4.667 4.320 -0.006 0.000 0.236 2 K C 0.404 177.005 176.600 0.001 0.000 1.008 2 K CA -1.491 54.792 56.287 -0.006 0.000 0.869 2 K CB 2.975 35.474 32.500 -0.001 0.000 1.171 2 K HN -0.197 8.038 8.250 -0.026 0.000 0.447 3 K N 0.215 120.618 120.400 0.005 0.000 2.211 3 K HA -0.266 4.058 4.320 0.006 0.000 0.203 3 K C 1.724 178.336 176.600 0.020 0.000 1.050 3 K CA 2.830 59.122 56.287 0.009 0.000 0.945 3 K CB -0.254 32.250 32.500 0.007 0.000 0.732 3 K HN 0.600 8.852 8.250 0.004 0.000 0.451 4 E N -0.228 119.986 120.200 0.024 0.000 2.072 4 E HA -0.119 4.254 4.350 0.038 0.000 0.190 4 E C 2.185 178.822 176.600 0.062 0.000 0.982 4 E CA 2.683 59.107 56.400 0.040 0.000 0.803 4 E CB -1.126 28.598 29.700 0.040 0.000 0.755 4 E HN 0.492 8.833 8.360 0.018 0.030 0.453 5 T N 1.932 116.515 114.554 0.048 0.000 2.708 5 T HA -0.279 4.144 4.350 0.121 0.000 0.266 5 T C 1.734 176.476 174.700 0.071 0.000 1.037 5 T CA 4.731 66.864 62.100 0.055 0.000 1.146 5 T CB -0.438 68.409 68.868 -0.036 0.000 0.865 5 T HN -0.149 8.108 8.240 0.027 0.000 0.435 6 I N 0.424 121.018 120.570 0.040 0.000 2.248 6 I HA -0.545 3.653 4.170 0.047 0.000 0.248 6 I C 1.511 177.666 176.117 0.064 0.000 1.107 6 I CA 4.563 65.888 61.300 0.043 0.000 1.373 6 I CB -0.593 37.418 38.000 0.018 0.000 1.055 6 I HN -0.494 7.730 8.210 0.023 0.000 0.418 7 D N -0.764 119.673 120.400 0.062 0.000 2.117 7 D HA -0.340 4.329 4.640 0.048 0.000 0.198 7 D C 1.921 178.273 176.300 0.087 0.000 0.982 7 D CA 3.850 57.886 54.000 0.061 0.000 0.828 7 D CB -0.167 40.661 40.800 0.048 0.000 0.967 7 D HN -0.444 7.947 8.370 0.055 0.012 0.464 8 K N -1.105 119.373 120.400 0.130 0.000 2.002 8 K HA -0.313 4.066 4.320 0.099 0.000 0.209 8 K C 2.399 179.116 176.600 0.195 0.000 1.048 8 K CA 2.978 59.366 56.287 0.170 0.000 0.930 8 K CB -0.019 32.666 32.500 0.308 0.000 0.714 8 K HN -0.891 7.353 8.250 0.134 0.087 0.438 9 V N -0.311 119.756 119.914 0.255 0.000 2.261 9 V HA -0.557 3.739 4.120 0.293 0.000 0.246 9 V C 1.750 177.947 176.094 0.172 0.000 1.047 9 V CA 4.702 67.146 62.300 0.241 0.000 1.015 9 V CB -0.522 31.427 31.823 0.211 0.000 0.642 9 V HN -0.040 8.300 8.190 0.250 0.000 0.446 10 S N 0.415 116.195 115.700 0.133 0.000 2.387 10 S HA -0.486 4.059 4.470 0.125 0.000 0.230 10 S C 1.661 176.312 174.600 0.085 0.000 1.035 10 S CA 4.439 62.700 58.200 0.101 0.000 1.014 10 S CB -0.305 62.930 63.200 0.057 0.000 0.836 10 S HN 0.160 8.543 8.310 0.122 0.000 0.466 11 D N 0.585 121.030 120.400 0.074 0.000 2.123 11 D HA -0.228 4.437 4.640 0.042 0.000 0.196 11 D C 2.377 178.706 176.300 0.048 0.000 0.992 11 D CA 3.317 57.347 54.000 0.050 0.000 0.833 11 D CB -0.145 40.678 40.800 0.038 0.000 0.954 11 D HN -0.319 8.006 8.370 0.083 0.095 0.455 12 I N -0.670 119.937 120.570 0.060 0.000 2.233 12 I HA -0.438 3.747 4.170 0.025 0.000 0.243 12 I C 1.644 177.800 176.117 0.064 0.000 1.093 12 I CA 3.560 64.888 61.300 0.048 0.000 1.380 12 I CB 0.111 38.139 38.000 0.047 0.000 1.067 12 I HN -0.811 7.359 8.210 0.080 0.088 0.413 13 V N 0.424 120.401 119.914 0.105 0.000 2.237 13 V HA -0.569 3.612 4.120 0.102 0.000 0.245 13 V C 2.010 178.167 176.094 0.106 0.000 1.046 13 V CA 3.842 66.222 62.300 0.134 0.000 1.007 13 V CB -1.029 30.956 31.823 0.270 0.000 0.638 13 V HN 0.303 8.569 8.190 0.126 0.000 0.445 14 K N -1.433 119.022 120.400 0.092 0.000 2.160 14 K HA -0.431 3.929 4.320 0.067 0.000 0.206 14 K C 2.157 178.785 176.600 0.046 0.000 1.047 14 K CA 3.284 59.608 56.287 0.063 0.000 0.930 14 K CB -0.718 31.810 32.500 0.046 0.000 0.720 14 K HN 0.270 8.470 8.250 0.098 0.108 0.450 15 E N -1.149 119.075 120.200 0.041 0.000 2.150 15 E HA -0.193 4.323 4.350 0.022 -0.153 0.193 15 E C 1.337 177.952 176.600 0.025 0.000 0.985 15 E CA 1.920 58.336 56.400 0.027 0.000 0.814 15 E CB -0.475 29.237 29.700 0.019 0.000 0.752 15 E HN -0.587 7.683 8.360 0.048 0.118 0.466 16 K N -2.835 117.584 120.400 0.032 0.000 2.243 16 K HA -0.110 4.220 4.320 0.017 0.000 0.201 16 K C 1.586 178.204 176.600 0.030 0.000 1.051 16 K CA 1.090 57.392 56.287 0.026 0.000 0.970 16 K CB 0.202 32.716 32.500 0.023 0.000 0.755 16 K HN -0.279 7.850 8.250 0.043 0.146 0.465 17 L N -5.150 116.098 121.223 0.042 0.000 2.529 17 L HA 0.026 4.388 4.340 0.037 0.000 0.223 17 L C -0.559 176.330 176.870 0.030 0.000 1.113 17 L CA 0.252 55.117 54.840 0.042 0.000 0.861 17 L CB 0.547 42.642 42.059 0.060 0.000 1.012 17 L HN -0.521 7.602 8.230 0.049 0.137 0.461 18 A N -2.649 120.187 122.820 0.026 0.000 2.410 18 A HA 0.167 4.497 4.320 0.017 0.000 0.300 18 A C -2.096 175.498 177.584 0.017 0.000 1.077 18 A CA -0.358 51.691 52.037 0.019 0.000 0.610 18 A CB 0.779 19.791 19.000 0.019 0.000 1.371 18 A HN -0.528 7.484 8.150 0.029 0.156 0.510 19 L N -2.237 118.994 121.223 0.013 0.000 2.291 19 L HA -0.124 4.355 4.340 0.010 -0.133 0.214 19 L C 1.124 178.001 176.870 0.012 0.000 1.120 19 L CA 1.678 56.524 54.840 0.010 0.000 0.799 19 L CB 0.241 42.305 42.059 0.008 0.000 0.925 19 L HN 0.411 8.648 8.230 0.012 0.000 0.446 20 G N -3.821 104.987 108.800 0.014 0.000 2.232 20 G HA2 -0.252 3.719 3.960 0.018 0.000 0.226 20 G HA3 -0.252 3.717 3.960 0.014 0.000 0.226 20 G C -0.554 174.353 174.900 0.011 0.000 0.996 20 G CA 0.272 45.381 45.100 0.015 0.000 0.626 20 G HN -0.195 8.066 8.290 0.014 0.037 0.509 21 A N -1.959 120.867 122.820 0.009 0.000 2.063 21 A HA -0.006 4.318 4.320 0.007 0.000 0.211 21 A C -0.006 177.582 177.584 0.006 0.000 1.177 21 A CA 0.991 53.032 52.037 0.007 0.000 0.759 21 A CB -0.046 18.957 19.000 0.005 0.000 0.857 21 A HN -0.174 7.900 8.150 0.009 0.081 0.468 22 D N -2.349 118.055 120.400 0.007 0.000 2.402 22 D HA 0.102 4.745 4.640 0.005 0.000 0.216 22 D C -0.742 175.563 176.300 0.008 0.000 1.128 22 D CA -0.179 53.825 54.000 0.007 0.000 0.833 22 D CB 1.118 41.922 40.800 0.007 0.000 0.971 22 D HN -0.009 8.366 8.370 0.008 0.000 0.503 23 V N 0.327 120.246 119.914 0.009 0.000 2.962 23 V HA 0.175 4.301 4.120 0.009 0.000 0.313 23 V C -1.739 174.359 176.094 0.008 0.000 1.099 23 V CA -1.732 60.574 62.300 0.010 0.000 0.971 23 V CB 2.295 34.127 31.823 0.016 0.000 1.028 23 V HN -0.700 7.418 8.190 0.009 0.077 0.430 24 V N 5.673 125.589 119.914 0.004 0.000 2.380 24 V HA 0.212 4.332 4.120 0.001 0.000 0.286 24 V C -1.258 174.831 176.094 -0.007 0.000 1.015 24 V CA -1.250 61.049 62.300 -0.001 0.000 0.834 24 V CB 0.263 32.084 31.823 -0.004 0.000 1.009 24 V HN 0.116 8.308 8.190 0.004 0.000 0.428 25 V N 8.890 128.800 119.914 -0.007 0.000 2.581 25 V HA 0.310 4.409 4.120 -0.035 0.000 0.303 25 V C -1.080 174.996 176.094 -0.029 0.000 1.041 25 V CA -1.417 60.871 62.300 -0.021 0.000 0.907 25 V CB 1.627 33.449 31.823 -0.003 0.000 0.994 25 V HN 0.254 8.444 8.190 0.000 0.000 0.442 26 T N 0.798 115.318 114.554 -0.056 0.000 2.754 26 T HA 0.245 4.574 4.350 -0.034 0.000 0.296 26 T C -0.395 174.255 174.700 -0.084 0.000 1.205 26 T CA -1.580 60.489 62.100 -0.053 0.000 1.009 26 T CB 2.957 71.800 68.868 -0.042 0.000 1.368 26 T HN -0.322 7.869 8.240 -0.081 0.000 0.509 27 A N -1.312 121.470 122.820 -0.064 0.000 2.015 27 A HA -0.199 4.068 4.320 -0.089 0.000 0.219 27 A C 1.293 178.821 177.584 -0.094 0.000 1.163 27 A CA 2.898 54.890 52.037 -0.075 0.000 0.646 27 A CB -0.326 18.648 19.000 -0.044 0.000 0.806 27 A HN 0.511 8.634 8.150 -0.045 0.000 0.448 28 D N -5.931 114.420 120.400 -0.081 0.000 2.305 28 D HA -0.072 4.524 4.640 -0.073 0.000 0.206 28 D C -0.229 176.010 176.300 -0.102 0.000 0.974 28 D CA 0.421 54.375 54.000 -0.077 0.000 0.871 28 D CB 0.333 41.102 40.800 -0.052 0.000 0.947 28 D HN 0.077 8.373 8.370 -0.067 0.034 0.516 29 S N -0.388 115.236 115.700 -0.126 0.000 2.549 29 S HA -0.103 4.304 4.470 -0.105 0.000 0.283 29 S C -0.627 173.826 174.600 -0.245 0.000 1.320 29 S CA 0.294 58.406 58.200 -0.147 0.000 1.058 29 S CB 1.318 64.440 63.200 -0.130 0.000 0.882 29 S HN -0.894 7.186 8.310 -0.117 0.161 0.498 30 E N 4.779 124.865 120.200 -0.189 0.000 2.191 30 E HA 0.175 4.440 4.350 -0.340 -0.119 0.278 30 E C 0.887 177.387 176.600 -0.166 0.000 0.972 30 E CA -1.253 55.020 56.400 -0.211 0.000 0.804 30 E CB 1.673 31.327 29.700 -0.077 0.000 1.110 30 E HN -0.135 8.153 8.360 -0.120 0.000 0.394 31 F N 3.787 123.740 119.950 0.006 0.000 2.192 31 F HA -0.388 4.144 4.527 0.008 0.000 0.301 31 F C 1.793 177.597 175.800 0.006 0.000 1.079 31 F CA 4.699 62.703 58.000 0.007 0.000 1.303 31 F CB -0.418 38.587 39.000 0.008 0.000 1.024 31 F HN 0.981 9.027 8.300 -0.423 0.000 0.494 32 S N -2.618 113.181 115.700 0.166 0.000 2.414 32 S HA -0.186 4.510 4.470 0.102 -0.165 0.227 32 S C 1.446 176.079 174.600 0.055 0.000 1.022 32 S CA 2.474 60.732 58.200 0.097 0.000 0.958 32 S CB -0.045 63.199 63.200 0.074 0.000 0.797 32 S HN 0.149 8.528 8.310 0.154 0.023 0.493 33 K N 0.348 120.766 120.400 0.030 0.000 2.167 33 K HA -0.184 4.144 4.320 0.013 0.000 0.203 33 K C 1.778 178.386 176.600 0.013 0.000 1.052 33 K CA 1.672 57.965 56.287 0.010 0.000 0.956 33 K CB 0.016 32.508 32.500 -0.013 0.000 0.735 33 K HN -0.566 7.587 8.250 0.021 0.109 0.451 34 L N -4.425 116.809 121.223 0.020 0.000 2.275 34 L HA -0.144 4.203 4.340 0.012 0.000 0.215 34 L C 1.027 177.923 176.870 0.043 0.000 1.119 34 L CA 1.347 56.203 54.840 0.028 0.000 0.790 34 L CB 0.353 42.437 42.059 0.041 0.000 0.919 34 L HN 0.163 8.405 8.230 0.019 0.000 0.443 35 G N -4.474 104.357 108.800 0.052 0.000 2.148 35 G HA2 -0.277 3.706 3.960 0.038 0.000 0.157 35 G HA3 -0.277 3.706 3.960 0.037 0.000 0.157 35 G C -1.169 173.765 174.900 0.056 0.000 1.012 35 G CA -0.496 44.631 45.100 0.045 0.000 0.677 35 G HN -0.693 7.482 8.290 0.059 0.151 0.506 36 A N 0.966 123.836 122.820 0.084 0.000 2.260 36 A HA 0.260 4.614 4.320 0.057 0.000 0.312 36 A C -1.531 176.089 177.584 0.060 0.000 1.321 36 A CA -1.202 50.884 52.037 0.081 0.000 0.928 36 A CB 0.797 19.877 19.000 0.134 0.000 1.158 36 A HN -0.033 8.180 8.150 0.104 0.000 0.542 37 D N 5.412 125.832 120.400 0.033 0.000 2.447 37 D HA 0.059 4.717 4.640 0.030 0.000 0.265 37 D C 1.260 177.565 176.300 0.008 0.000 1.250 37 D CA -0.566 53.447 54.000 0.022 0.000 1.046 37 D CB 1.041 41.850 40.800 0.015 0.000 1.095 37 D HN 0.122 8.509 8.370 0.028 0.000 0.555 38 S N -0.591 115.111 115.700 0.004 0.000 2.402 38 S HA -0.315 4.148 4.470 -0.012 0.000 0.233 38 S C 1.831 176.421 174.600 -0.017 0.000 1.030 38 S CA 3.831 62.026 58.200 -0.008 0.000 1.003 38 S CB -0.204 62.994 63.200 -0.004 0.000 0.813 38 S HN 0.256 8.571 8.310 0.008 0.000 0.477 39 L N -2.038 119.179 121.223 -0.011 0.000 2.240 39 L HA -0.118 4.212 4.340 -0.017 0.000 0.211 39 L C 1.499 178.357 176.870 -0.020 0.000 1.106 39 L CA 2.539 57.371 54.840 -0.014 0.000 0.793 39 L CB -0.306 41.749 42.059 -0.007 0.000 0.927 39 L HN -0.157 8.045 8.230 -0.004 0.026 0.446 40 D N 0.184 120.573 120.400 -0.018 0.000 2.144 40 D HA -0.002 4.779 4.640 -0.019 -0.152 0.207 40 D C 1.967 178.229 176.300 -0.064 0.000 0.970 40 D CA 3.004 56.990 54.000 -0.023 0.000 0.853 40 D CB 0.613 41.414 40.800 0.001 0.000 1.007 40 D HN -0.308 7.896 8.370 -0.011 0.160 0.469 41 T N 2.963 117.463 114.554 -0.089 0.000 2.624 41 T HA -0.416 3.749 4.350 -0.308 0.000 0.268 41 T C 1.863 176.464 174.700 -0.165 0.000 1.041 41 T CA 4.718 66.702 62.100 -0.193 0.000 1.159 41 T CB -0.303 68.461 68.868 -0.173 0.000 0.863 41 T HN 0.291 8.499 8.240 -0.054 0.000 0.434 42 V N 0.198 120.053 119.914 -0.098 0.000 2.380 42 V HA -0.353 3.876 4.120 -0.079 -0.156 0.251 42 V C 1.466 177.521 176.094 -0.066 0.000 1.063 42 V CA 3.561 65.817 62.300 -0.073 0.000 1.055 42 V CB -0.399 31.397 31.823 -0.045 0.000 0.657 42 V HN -0.747 7.397 8.190 -0.077 0.000 0.455 43 E N -1.700 118.464 120.200 -0.061 0.000 2.152 43 E HA -0.235 4.095 4.350 -0.034 0.000 0.192 43 E C 2.063 178.632 176.600 -0.052 0.000 0.983 43 E CA 2.740 59.113 56.400 -0.044 0.000 0.818 43 E CB -0.125 29.556 29.700 -0.031 0.000 0.758 43 E HN -0.413 7.778 8.360 -0.062 0.132 0.467 44 I N -0.251 120.264 120.570 -0.092 0.000 2.142 44 I HA -0.394 3.745 4.170 -0.051 0.000 0.240 44 I C 1.575 177.650 176.117 -0.071 0.000 1.078 44 I CA 2.686 63.924 61.300 -0.103 0.000 1.343 44 I CB -1.478 36.372 38.000 -0.250 0.000 1.046 44 I HN -0.325 7.676 8.210 -0.117 0.139 0.405 45 V N 0.354 120.210 119.914 -0.096 0.000 2.490 45 V HA -0.459 3.646 4.120 -0.026 0.000 0.250 45 V C 1.639 177.728 176.094 -0.007 0.000 1.061 45 V CA 3.913 66.185 62.300 -0.047 0.000 1.064 45 V CB -0.552 31.233 31.823 -0.062 0.000 0.670 45 V HN -0.518 7.589 8.190 -0.138 0.000 0.461 46 M N 1.056 120.644 119.600 -0.018 0.000 2.099 46 M HA -0.304 4.404 4.480 -0.001 -0.229 0.262 46 M C 2.215 178.517 176.300 0.004 0.000 1.067 46 M CA 4.064 59.360 55.300 -0.006 0.000 1.124 46 M CB -0.289 32.302 32.600 -0.015 0.000 1.353 46 M HN -0.650 7.512 8.290 -0.037 0.106 0.410 47 N N -0.432 118.268 118.700 -0.000 0.000 2.244 47 N HA -0.266 4.468 4.740 -0.011 0.000 0.183 47 N C 2.606 178.123 175.510 0.012 0.000 1.016 47 N CA 3.324 56.373 53.050 -0.002 0.000 0.866 47 N CB 0.474 38.958 38.487 -0.004 0.000 0.980 47 N HN -0.219 8.156 8.380 -0.009 0.000 0.430 48 L N -0.187 121.074 121.223 0.063 0.000 2.044 48 L HA -0.315 4.107 4.340 0.137 0.000 0.205 48 L C 1.490 178.491 176.870 0.219 0.000 1.075 48 L CA 3.469 58.416 54.840 0.180 0.000 0.747 48 L CB -0.155 42.055 42.059 0.250 0.000 0.903 48 L HN -0.150 8.000 8.230 0.049 0.108 0.435 49 E N -0.788 119.492 120.200 0.133 0.000 2.118 49 E HA -0.467 3.977 4.350 0.157 0.000 0.195 49 E C 2.635 179.281 176.600 0.078 0.000 0.992 49 E CA 3.508 59.975 56.400 0.112 0.000 0.804 49 E CB -0.398 29.336 29.700 0.056 0.000 0.741 49 E HN 0.256 8.560 8.360 0.089 0.110 0.458 50 E N -2.869 117.349 120.200 0.030 0.000 2.208 50 E HA -0.250 4.103 4.350 0.004 0.000 0.193 50 E C 1.193 177.762 176.600 -0.052 0.000 0.988 50 E CA 2.492 58.888 56.400 -0.006 0.000 0.828 50 E CB 0.070 29.759 29.700 -0.018 0.000 0.763 50 E HN -0.776 7.588 8.360 0.027 0.011 0.478 51 E N -0.928 119.204 120.200 -0.113 0.000 2.028 51 E HA -0.167 4.037 4.350 -0.244 0.000 0.190 51 E C 1.067 177.439 176.600 -0.379 0.000 0.984 51 E CA 1.894 58.101 56.400 -0.321 0.000 0.800 51 E CB 0.211 29.579 29.700 -0.553 0.000 0.758 51 E HN -0.763 7.417 8.360 -0.063 0.142 0.448 52 F N -3.119 116.833 119.950 0.002 0.000 2.692 52 F HA 0.147 4.676 4.527 0.004 0.000 0.303 52 F C -0.070 175.731 175.800 0.001 0.000 1.114 52 F CA -0.470 57.532 58.000 0.003 0.000 1.361 52 F CB 0.126 39.129 39.000 0.005 0.000 1.063 52 F HN 0.010 8.318 8.300 0.013 0.000 0.550 53 G N -0.710 108.154 108.800 0.106 0.000 2.296 53 G HA2 -0.469 3.540 3.960 0.043 0.000 0.282 53 G HA3 -0.469 3.524 3.960 0.055 0.000 0.282 53 G C -0.262 174.688 174.900 0.083 0.000 1.014 53 G CA 1.074 46.216 45.100 0.070 0.000 0.812 53 G HN 0.167 8.277 8.290 0.047 0.208 0.508 54 I N -5.989 114.650 120.570 0.116 0.000 3.204 54 I HA 0.206 4.412 4.170 0.060 0.000 0.313 54 I C -2.224 173.926 176.117 0.055 0.000 1.082 54 I CA -2.300 59.048 61.300 0.080 0.000 1.033 54 I CB 2.653 40.701 38.000 0.081 0.000 1.304 54 I HN -0.682 7.593 8.210 0.165 0.034 0.536 55 N N 0.194 118.914 118.700 0.033 0.000 2.369 55 N HA 0.017 4.883 4.740 0.024 -0.112 0.287 55 N C -2.315 173.201 175.510 0.010 0.000 1.067 55 N CA -0.472 52.590 53.050 0.021 0.000 0.888 55 N CB 2.090 40.587 38.487 0.016 0.000 1.616 55 N HN -0.426 7.970 8.380 0.027 0.000 0.482 56 V N 0.187 120.104 119.914 0.005 0.000 2.932 56 V HA 0.114 4.232 4.120 -0.003 0.000 0.307 56 V C -2.125 173.965 176.094 -0.006 0.000 1.147 56 V CA -1.872 60.426 62.300 -0.002 0.000 0.951 56 V CB 4.124 35.943 31.823 -0.007 0.000 1.031 56 V HN 0.504 9.083 8.190 0.007 -0.385 0.426 57 D N 4.754 125.150 120.400 -0.007 0.000 2.304 57 D HA 0.066 4.701 4.640 -0.008 0.000 0.247 57 D C 0.881 177.173 176.300 -0.013 0.000 1.089 57 D CA -0.214 53.781 54.000 -0.009 0.000 0.910 57 D CB 1.841 42.637 40.800 -0.007 0.000 1.199 57 D HN -0.033 8.333 8.370 -0.006 0.000 0.426 58 E N 4.295 124.485 120.200 -0.016 0.000 2.077 58 E HA -0.262 4.071 4.350 -0.028 0.000 0.193 58 E C 1.715 178.305 176.600 -0.016 0.000 0.989 58 E CA 2.853 59.241 56.400 -0.021 0.000 0.800 58 E CB 0.106 29.793 29.700 -0.022 0.000 0.746 58 E HN 0.481 8.833 8.360 -0.014 0.000 0.452 59 D N -1.112 119.282 120.400 -0.011 0.000 2.221 59 D HA -0.205 4.431 4.640 -0.006 0.000 0.204 59 D C 2.224 178.520 176.300 -0.005 0.000 0.982 59 D CA 2.823 56.819 54.000 -0.007 0.000 0.857 59 D CB 0.177 40.974 40.800 -0.005 0.000 0.934 59 D HN -0.461 8.111 8.370 -0.010 -0.208 0.475 60 K N -2.730 117.666 120.400 -0.007 0.000 2.243 60 K HA -0.089 4.229 4.320 -0.003 0.000 0.201 60 K C 0.201 176.798 176.600 -0.005 0.000 1.051 60 K CA 1.616 57.900 56.287 -0.005 0.000 0.970 60 K CB 0.252 32.749 32.500 -0.006 0.000 0.755 60 K HN -0.746 7.349 8.250 -0.008 0.150 0.465 61 A N -3.286 119.528 122.820 -0.010 0.000 2.532 61 A HA 0.143 4.462 4.320 -0.002 0.000 0.273 61 A C 0.327 177.908 177.584 -0.005 0.000 1.342 61 A CA -0.025 52.006 52.037 -0.011 0.000 0.929 61 A CB -0.778 18.204 19.000 -0.029 0.000 1.051 61 A HN -0.410 7.579 8.150 -0.013 0.153 0.521 62 Q N -1.116 118.685 119.800 0.001 0.000 2.016 62 Q HA -0.263 4.079 4.340 0.003 0.000 0.200 62 Q C 1.479 177.492 176.000 0.021 0.000 0.978 62 Q CA 2.822 58.630 55.803 0.007 0.000 0.833 62 Q CB -0.128 28.613 28.738 0.005 0.000 0.895 62 Q HN -0.261 7.905 8.270 -0.000 0.104 0.427 63 D N -3.042 117.371 120.400 0.022 0.000 2.221 63 D HA -0.180 4.477 4.640 0.028 0.000 0.204 63 D C 0.497 176.829 176.300 0.053 0.000 0.982 63 D CA 1.823 55.841 54.000 0.030 0.000 0.857 63 D CB -0.099 40.714 40.800 0.022 0.000 0.934 63 D HN 0.175 8.554 8.370 0.015 0.000 0.475 64 I N -2.489 118.119 120.570 0.063 0.000 2.828 64 I HA -0.304 3.943 4.170 0.128 0.000 0.292 64 I C -0.733 175.499 176.117 0.191 0.000 1.206 64 I CA 0.979 62.353 61.300 0.123 0.000 1.420 64 I CB -0.612 37.445 38.000 0.096 0.000 1.368 64 I HN -0.082 8.012 8.210 0.041 0.141 0.556 65 S N 3.475 119.311 115.700 0.227 0.000 3.019 65 S HA 0.100 4.741 4.470 0.284 0.000 0.258 65 S C -0.887 173.771 174.600 0.096 0.000 1.082 65 S CA 0.874 59.201 58.200 0.212 0.000 0.836 65 S CB 2.416 65.665 63.200 0.081 0.000 0.834 65 S HN -0.027 8.394 8.310 0.185 0.000 0.457 66 T N -2.188 112.322 114.554 -0.073 0.000 2.938 66 T HA 0.506 4.537 4.350 -0.721 -0.114 0.285 66 T C 0.542 174.955 174.700 -0.480 0.000 1.028 66 T CA -2.895 58.952 62.100 -0.421 0.000 1.005 66 T CB 3.453 72.193 68.868 -0.215 0.000 1.157 66 T HN -0.880 7.378 8.240 0.029 0.000 0.550 67 I N 0.336 120.564 120.570 -0.570 0.000 2.163 67 I HA -0.477 3.688 4.170 -0.010 0.000 0.243 67 I C 1.979 178.100 176.117 0.006 0.000 1.085 67 I CA 3.293 64.475 61.300 -0.197 0.000 1.347 67 I CB -1.294 36.623 38.000 -0.140 0.000 1.044 67 I HN 0.167 8.033 8.210 -0.574 0.000 0.408 68 Q N -1.940 117.835 119.800 -0.042 0.000 2.077 68 Q HA -0.490 3.848 4.340 -0.003 0.000 0.206 68 Q C 2.679 178.692 176.000 0.021 0.000 0.989 68 Q CA 3.681 59.478 55.803 -0.009 0.000 0.853 68 Q CB -0.414 28.309 28.738 -0.025 0.000 0.907 68 Q HN -0.299 7.914 8.270 -0.094 0.000 0.418 69 Q N -1.685 118.138 119.800 0.039 0.000 2.077 69 Q HA -0.326 4.036 4.340 0.037 0.000 0.206 69 Q C 2.294 178.349 176.000 0.092 0.000 0.989 69 Q CA 2.771 58.614 55.803 0.068 0.000 0.853 69 Q CB -0.581 28.216 28.738 0.098 0.000 0.907 69 Q HN -0.682 7.596 8.270 0.012 0.000 0.418 70 A N -2.210 120.716 122.820 0.176 0.000 2.014 70 A HA -0.168 4.204 4.320 0.086 0.000 0.218 70 A C 1.871 179.485 177.584 0.050 0.000 1.163 70 A CA 2.334 54.456 52.037 0.142 0.000 0.652 70 A CB -0.802 18.354 19.000 0.260 0.000 0.808 70 A HN -0.441 7.864 8.150 0.257 0.000 0.449 71 A N -1.413 121.430 122.820 0.039 0.000 1.929 71 A HA -0.339 3.933 4.320 -0.081 0.000 0.216 71 A C 1.132 178.676 177.584 -0.068 0.000 1.176 71 A CA 2.761 54.777 52.037 -0.035 0.000 0.628 71 A CB -0.549 18.442 19.000 -0.015 0.000 0.816 71 A HN -0.049 7.989 8.150 0.070 0.154 0.444 72 D N -1.071 119.310 120.400 -0.032 0.000 2.117 72 D HA -0.226 4.387 4.640 -0.045 0.000 0.198 72 D C 2.348 178.619 176.300 -0.048 0.000 0.982 72 D CA 3.101 57.079 54.000 -0.037 0.000 0.828 72 D CB 0.040 40.831 40.800 -0.016 0.000 0.967 72 D HN -0.144 8.222 8.370 -0.006 0.000 0.464 73 V N -1.352 118.539 119.914 -0.039 0.000 2.343 73 V HA -0.459 3.641 4.120 -0.033 0.000 0.247 73 V C 1.888 177.937 176.094 -0.076 0.000 1.051 73 V CA 3.775 66.050 62.300 -0.042 0.000 1.036 73 V CB -0.236 31.573 31.823 -0.024 0.000 0.654 73 V HN -0.841 7.336 8.190 -0.021 0.000 0.451 74 I N -0.900 119.593 120.570 -0.127 0.000 2.162 74 I HA -0.520 3.549 4.170 -0.168 0.000 0.238 74 I C 1.576 177.548 176.117 -0.243 0.000 1.076 74 I CA 4.074 65.235 61.300 -0.231 0.000 1.353 74 I CB -0.085 37.648 38.000 -0.444 0.000 1.063 74 I HN -0.815 7.327 8.210 -0.115 0.000 0.408 75 E N -0.026 120.032 120.200 -0.237 0.000 2.171 75 E HA -0.354 3.875 4.350 -0.202 0.000 0.197 75 E C 2.554 179.095 176.600 -0.099 0.000 0.997 75 E CA 2.874 59.172 56.400 -0.171 0.000 0.810 75 E CB -1.252 28.373 29.700 -0.126 0.000 0.738 75 E HN 0.180 8.400 8.360 -0.233 0.000 0.467 76 G N -2.021 106.730 108.800 -0.082 0.000 2.448 76 G HA2 -0.152 3.783 3.960 -0.042 0.000 0.218 76 G HA3 -0.152 3.837 3.960 -0.043 -0.055 0.218 76 G C 1.000 175.874 174.900 -0.043 0.000 1.135 76 G CA 1.288 46.358 45.100 -0.051 0.000 0.784 76 G HN -0.119 8.087 8.290 -0.092 0.028 0.543 77 L N 0.880 122.071 121.223 -0.053 0.000 2.068 77 L HA -0.234 4.092 4.340 -0.023 0.000 0.204 77 L C 2.205 179.061 176.870 -0.023 0.000 1.076 77 L CA 2.209 57.029 54.840 -0.033 0.000 0.753 77 L CB 0.108 42.148 42.059 -0.032 0.000 0.910 77 L HN -0.364 7.662 8.230 -0.077 0.158 0.439 78 L N -2.477 118.725 121.223 -0.036 0.000 2.129 78 L HA -0.408 3.938 4.340 0.011 0.000 0.212 78 L C 2.631 179.497 176.870 -0.007 0.000 1.087 78 L CA 3.581 58.415 54.840 -0.011 0.000 0.757 78 L CB -0.778 41.271 42.059 -0.016 0.000 0.896 78 L HN -0.248 7.941 8.230 -0.069 0.000 0.434 79 E N -1.907 118.282 120.200 -0.017 0.000 2.150 79 E HA -0.226 4.120 4.350 -0.007 0.000 0.193 79 E C 1.054 177.650 176.600 -0.006 0.000 0.985 79 E CA 2.301 58.695 56.400 -0.011 0.000 0.814 79 E CB -0.628 29.062 29.700 -0.016 0.000 0.752 79 E HN -0.548 7.769 8.360 -0.030 0.024 0.466 80 K N -1.592 118.804 120.400 -0.007 0.000 2.211 80 K HA -0.214 4.104 4.320 -0.004 0.000 0.204 80 K C 0.124 176.725 176.600 0.001 0.000 1.047 80 K CA 1.367 57.652 56.287 -0.003 0.000 0.935 80 K CB 0.354 32.852 32.500 -0.004 0.000 0.728 80 K HN -0.454 7.657 8.250 -0.011 0.132 0.452 81 K N -1.013 119.389 120.400 0.004 0.000 2.188 81 K HA -0.173 4.152 4.320 0.008 0.000 0.246 81 K C -0.520 176.084 176.600 0.006 0.000 1.026 81 K CA 0.160 56.452 56.287 0.008 0.000 0.871 81 K CB 0.309 32.818 32.500 0.013 0.000 1.042 81 K HN -0.718 7.386 8.250 0.003 0.148 0.509 82 A N 0.000 122.824 122.820 0.007 0.000 2.254 82 A HA 0.000 4.324 4.320 0.007 0.000 0.244 82 A CA 0.000 52.041 52.037 0.006 0.000 0.836 82 A CB 0.000 19.004 19.000 0.006 0.000 0.831 82 A HN 0.000 8.155 8.150 0.009 0.000 0.486