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 2jor_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDNEKVTSG HTTTTRRScS KVITKTVTNA DGRTETTKEV VKSEDGSDcG DATA SEQUENCE DADFDWHHTF PSRGNLDDFF HRDKDDFFT 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N 0.608 121.178 120.570 0.001 0.000 7.356 2 I HA -0.319 3.851 4.170 0.000 0.000 0.126 2 I C -1.773 174.345 176.117 0.001 0.000 1.829 2 I CA 0.144 61.445 61.300 0.000 0.000 2.068 2 I CB -0.781 37.218 38.000 -0.001 0.000 3.620 2 I HN 0.331 8.542 8.210 0.001 0.000 0.179 3 D N 5.157 125.558 120.400 0.002 0.000 2.598 3 D HA -0.082 4.560 4.640 0.003 0.000 0.231 3 D C -0.821 175.481 176.300 0.003 0.000 1.127 3 D CA 0.644 54.646 54.000 0.003 0.000 1.126 3 D CB -0.644 40.158 40.800 0.003 0.000 1.124 3 D HN 0.353 8.724 8.370 0.002 0.000 0.485 4 N N 0.433 119.134 118.700 0.002 0.000 2.493 4 N HA 0.016 4.758 4.740 0.003 0.000 0.279 4 N C -1.703 173.808 175.510 0.002 0.000 1.082 4 N CA -0.324 52.728 53.050 0.002 0.000 0.963 4 N CB 2.905 41.393 38.487 0.001 0.000 1.627 4 N HN -0.191 8.143 8.380 0.002 0.046 0.499 5 E N 3.039 123.240 120.200 0.003 0.000 2.376 5 E HA -0.012 4.340 4.350 0.002 0.000 0.266 5 E C 0.937 177.537 176.600 -0.000 0.000 1.009 5 E CA -0.073 56.328 56.400 0.002 0.000 0.902 5 E CB 0.062 29.765 29.700 0.005 0.000 0.972 5 E HN 0.246 8.608 8.360 0.004 0.000 0.439 6 K N 3.049 123.448 120.400 -0.002 0.000 2.229 6 K HA -0.130 4.188 4.320 -0.004 0.000 0.250 6 K C 1.214 177.811 176.600 -0.004 0.000 1.016 6 K CA 0.187 56.471 56.287 -0.004 0.000 0.866 6 K CB 0.430 32.926 32.500 -0.007 0.000 1.028 6 K HN 0.100 8.348 8.250 -0.003 0.000 0.514 7 V N -4.525 115.386 119.914 -0.005 0.000 2.867 7 V HA -0.198 3.920 4.120 -0.004 0.000 0.260 7 V C -0.748 175.342 176.094 -0.006 0.000 1.099 7 V CA 1.445 63.742 62.300 -0.005 0.000 1.122 7 V CB 0.067 31.886 31.823 -0.006 0.000 0.708 7 V HN 0.023 8.209 8.190 -0.005 0.000 0.490 8 T N 1.433 115.983 114.554 -0.007 0.000 3.580 8 T HA -0.201 4.142 4.350 -0.011 0.000 0.402 8 T C -0.851 173.844 174.700 -0.009 0.000 0.765 8 T CA 0.082 62.177 62.100 -0.008 0.000 2.064 8 T CB -0.394 68.473 68.868 -0.002 0.000 1.724 8 T HN -0.248 7.936 8.240 -0.008 0.051 0.719 9 S N 0.797 116.491 115.700 -0.011 0.000 2.531 9 S HA -0.070 4.392 4.470 -0.012 0.000 0.279 9 S C 0.281 174.876 174.600 -0.009 0.000 1.305 9 S CA 0.790 58.983 58.200 -0.011 0.000 1.058 9 S CB 0.718 63.913 63.200 -0.009 0.000 0.899 9 S HN -0.347 7.956 8.310 -0.011 0.000 0.493 10 G N 3.420 112.217 108.800 -0.005 0.000 2.519 10 G HA2 -0.035 3.935 3.960 0.017 0.000 0.292 10 G HA3 -0.035 3.930 3.960 0.007 0.000 0.292 10 G C -1.172 173.751 174.900 0.037 0.000 1.507 10 G CA 0.451 45.559 45.100 0.014 0.000 0.806 10 G HN -0.119 8.164 8.290 -0.012 0.000 0.523 11 H N 0.987 120.055 119.070 -0.005 0.000 2.541 11 H HA -0.174 4.387 4.556 0.008 0.000 0.289 11 H C -0.207 175.128 175.328 0.012 0.000 1.054 11 H CA 1.843 57.898 56.048 0.011 0.000 1.250 11 H CB 0.311 30.092 29.762 0.032 0.000 1.369 11 H HN 0.372 8.752 8.280 0.166 0.000 0.578 12 T N -3.877 110.743 114.554 0.109 0.000 8.089 12 T HA -0.432 3.955 4.350 0.062 0.000 0.315 12 T C -1.019 173.768 174.700 0.145 0.000 2.025 12 T CA 1.367 63.514 62.100 0.078 0.000 3.021 12 T CB -0.702 68.171 68.868 0.009 0.000 2.356 12 T HN -0.005 8.212 8.240 0.097 0.081 1.220 13 T N -3.485 111.243 114.554 0.290 0.000 0.541 13 T HA -0.392 4.101 4.350 0.238 0.000 0.774 13 T C -0.026 174.793 174.700 0.197 0.000 0.992 13 T CA 1.594 63.839 62.100 0.243 0.000 4.077 13 T CB 0.357 69.309 68.868 0.140 0.000 2.303 13 T HN -0.552 7.803 8.240 0.396 0.122 0.398 14 T N -5.430 109.201 114.554 0.128 0.000 3.602 14 T HA 0.024 4.414 4.350 0.067 0.000 0.287 14 T C 0.324 175.039 174.700 0.024 0.000 0.967 14 T CA 1.007 63.155 62.100 0.081 0.000 1.111 14 T CB 0.729 69.667 68.868 0.118 0.000 1.156 14 T HN 0.037 8.325 8.240 0.079 0.000 0.470 15 T N 6.560 121.109 114.554 -0.009 0.000 2.856 15 T HA 0.104 4.438 4.350 -0.026 0.000 0.292 15 T C -1.529 173.150 174.700 -0.035 0.000 0.980 15 T CA 1.511 63.589 62.100 -0.038 0.000 1.091 15 T CB 0.244 69.064 68.868 -0.081 0.000 0.936 15 T HN -0.199 8.029 8.240 -0.021 0.000 0.503 16 R N 1.621 122.104 120.500 -0.030 0.000 2.698 16 R HA 0.235 4.560 4.340 -0.024 0.000 0.275 16 R C -0.063 176.218 176.300 -0.033 0.000 1.001 16 R CA -0.594 55.491 56.100 -0.026 0.000 0.896 16 R CB 2.734 33.024 30.300 -0.018 0.000 1.218 16 R HN 0.225 8.478 8.270 -0.029 0.000 0.462 17 R N -0.646 119.833 120.500 -0.036 0.000 1.186 17 R HA -0.431 3.884 4.340 -0.041 0.000 0.020 17 R C 0.178 176.453 176.300 -0.042 0.000 0.960 17 R CA 2.615 58.692 56.100 -0.038 0.000 1.987 17 R CB -1.047 29.233 30.300 -0.033 0.000 0.142 17 R HN 0.191 8.440 8.270 -0.035 0.000 0.731 18 S N 0.408 116.082 115.700 -0.043 0.000 2.444 18 S HA -0.293 4.153 4.470 -0.040 0.000 0.244 18 S C -1.028 173.545 174.600 -0.046 0.000 1.025 18 S CA 3.259 61.432 58.200 -0.046 0.000 0.995 18 S CB 0.166 63.332 63.200 -0.056 0.000 0.781 18 S HN -0.228 8.012 8.310 -0.043 0.044 0.496 19 c N -3.645 114.928 118.600 -0.045 0.000 2.994 19 c HA 0.113 4.667 4.570 -0.027 0.000 0.304 19 c C -1.235 172.833 174.090 -0.037 0.000 1.273 19 c CA -1.365 54.948 56.329 -0.027 0.000 1.537 19 c CB 3.265 45.776 42.510 0.002 0.000 2.001 19 c HN -0.754 7.371 8.230 -0.046 0.077 0.471 20 S N 1.068 116.729 115.700 -0.065 0.000 2.481 20 S HA -0.079 4.329 4.470 -0.102 0.000 0.282 20 S C -0.542 174.021 174.600 -0.061 0.000 1.243 20 S CA 1.310 59.444 58.200 -0.110 0.000 1.078 20 S CB 0.070 63.128 63.200 -0.237 0.000 0.916 20 S HN 0.317 8.586 8.310 -0.068 0.000 0.495 21 K N 9.057 129.427 120.400 -0.050 0.000 2.545 21 K HA 0.275 4.932 4.320 0.018 -0.326 0.252 21 K C -2.242 174.309 176.600 -0.081 0.000 0.948 21 K CA -1.513 54.761 56.287 -0.022 0.000 0.827 21 K CB 2.721 35.224 32.500 0.005 0.000 1.128 21 K HN -0.008 8.204 8.250 -0.063 0.000 0.429 22 V N 5.334 125.161 119.914 -0.145 0.000 2.443 22 V HA 0.437 4.604 4.120 -0.187 -0.160 0.293 22 V C -1.023 174.643 176.094 -0.712 0.000 1.021 22 V CA -1.461 60.675 62.300 -0.273 0.000 0.848 22 V CB 1.216 32.954 31.823 -0.143 0.000 0.998 22 V HN 0.135 8.265 8.190 -0.099 0.000 0.424 23 I N 9.939 130.241 120.570 -0.446 0.000 2.390 23 I HA 0.210 3.958 4.170 -0.702 0.000 0.283 23 I C -1.616 174.405 176.117 -0.160 0.000 1.016 23 I CA -1.426 59.642 61.300 -0.386 0.000 1.151 23 I CB 1.258 39.189 38.000 -0.114 0.000 1.293 23 I HN 0.347 8.407 8.210 -0.249 0.000 0.458 24 T N 5.472 120.011 114.554 -0.024 0.000 2.864 24 T HA 0.605 5.171 4.350 -0.022 -0.229 0.299 24 T C -0.706 174.028 174.700 0.057 0.000 1.011 24 T CA -1.865 60.227 62.100 -0.012 0.000 0.975 24 T CB 1.846 70.649 68.868 -0.109 0.000 0.962 24 T HN -0.119 8.204 8.240 0.138 0.000 0.448 25 K N 8.171 128.643 120.400 0.121 0.000 2.507 25 K HA 0.372 4.945 4.320 0.422 0.000 0.253 25 K C -1.631 175.048 176.600 0.131 0.000 0.969 25 K CA -0.886 55.541 56.287 0.233 0.000 0.908 25 K CB 2.230 34.864 32.500 0.222 0.000 1.127 25 K HN 0.728 9.023 8.250 0.074 0.000 0.437 26 T N 9.070 123.699 114.554 0.126 0.000 2.756 26 T HA 0.331 4.853 4.350 0.055 -0.139 0.290 26 T C -1.694 173.059 174.700 0.090 0.000 0.985 26 T CA -0.030 62.115 62.100 0.075 0.000 0.955 26 T CB 1.388 70.280 68.868 0.040 0.000 0.930 26 T HN 0.140 8.485 8.240 0.176 0.000 0.451 27 V N 8.121 128.075 119.914 0.067 0.000 2.328 27 V HA 0.304 4.466 4.120 0.069 0.000 0.278 27 V C -2.264 173.856 176.094 0.042 0.000 1.021 27 V CA -1.477 60.858 62.300 0.058 0.000 0.838 27 V CB 2.680 34.533 31.823 0.050 0.000 0.999 27 V HN 0.088 8.312 8.190 0.056 0.000 0.447 28 T N 11.028 125.607 114.554 0.041 0.000 2.853 28 T HA 0.199 4.565 4.350 0.027 0.000 0.317 28 T C -1.473 173.243 174.700 0.026 0.000 1.059 28 T CA -0.351 61.768 62.100 0.031 0.000 0.954 28 T CB -0.055 68.832 68.868 0.031 0.000 0.994 28 T HN 0.290 8.560 8.240 0.049 0.000 0.479 29 N N 6.841 125.554 118.700 0.022 0.000 2.426 29 N HA 0.196 4.948 4.740 0.019 0.000 0.257 29 N C 0.423 175.942 175.510 0.015 0.000 1.002 29 N CA -1.287 51.774 53.050 0.018 0.000 0.942 29 N CB 1.623 40.120 38.487 0.016 0.000 1.112 29 N HN -0.221 8.172 8.380 0.021 0.000 0.499 30 A N 6.566 129.395 122.820 0.014 0.000 2.204 30 A HA -0.283 4.044 4.320 0.013 0.000 0.220 30 A C 0.418 178.008 177.584 0.011 0.000 1.165 30 A CA 2.305 54.349 52.037 0.012 0.000 0.671 30 A CB -0.562 18.445 19.000 0.011 0.000 0.792 30 A HN 0.877 9.036 8.150 0.015 0.000 0.473 31 D N -3.591 116.815 120.400 0.010 0.000 2.378 31 D HA -0.160 4.485 4.640 0.008 0.000 0.227 31 D C 0.477 176.782 176.300 0.009 0.000 1.012 31 D CA 0.031 54.036 54.000 0.009 0.000 0.905 31 D CB 0.115 40.920 40.800 0.009 0.000 0.895 31 D HN -0.444 7.845 8.370 0.011 0.087 0.532 32 G N -1.692 107.114 108.800 0.010 0.000 2.179 32 G HA2 -0.393 3.572 3.960 0.009 0.000 0.220 32 G HA3 -0.393 3.572 3.960 0.008 0.000 0.220 32 G C -0.769 174.136 174.900 0.010 0.000 0.990 32 G CA -0.200 44.905 45.100 0.009 0.000 0.646 32 G HN 0.141 8.253 8.290 0.011 0.184 0.517 33 R N -0.426 120.080 120.500 0.011 0.000 2.536 33 R HA 0.247 4.594 4.340 0.011 0.000 0.279 33 R C -1.645 174.664 176.300 0.014 0.000 1.001 33 R CA -0.483 55.624 56.100 0.012 0.000 1.027 33 R CB 2.108 32.415 30.300 0.012 0.000 1.096 33 R HN -0.681 7.548 8.270 0.012 0.047 0.502 34 T N 2.042 116.604 114.554 0.014 0.000 3.483 34 T HA 0.572 5.159 4.350 0.021 -0.224 0.329 34 T C -1.256 173.454 174.700 0.017 0.000 1.014 34 T CA -0.957 61.153 62.100 0.017 0.000 1.056 34 T CB 1.520 70.396 68.868 0.015 0.000 1.090 34 T HN 0.184 8.431 8.240 0.013 0.000 0.460 35 E N 8.606 128.818 120.200 0.021 0.000 2.212 35 E HA 0.426 4.786 4.350 0.016 0.000 0.268 35 E C -1.566 175.048 176.600 0.024 0.000 0.902 35 E CA -1.706 54.707 56.400 0.020 0.000 0.779 35 E CB 3.122 32.835 29.700 0.023 0.000 1.172 35 E HN -0.101 8.274 8.360 0.025 0.000 0.409 36 T N 4.869 119.433 114.554 0.018 0.000 2.906 36 T HA 0.430 4.794 4.350 0.024 0.000 0.302 36 T C -0.988 173.721 174.700 0.014 0.000 1.002 36 T CA -0.533 61.577 62.100 0.016 0.000 0.988 36 T CB 1.497 70.368 68.868 0.006 0.000 0.972 36 T HN 0.247 8.495 8.240 0.014 0.000 0.447 37 T N 5.291 119.859 114.554 0.023 0.000 2.753 37 T HA 0.293 4.650 4.350 0.012 0.000 0.297 37 T C -1.257 173.447 174.700 0.007 0.000 0.981 37 T CA -1.012 61.100 62.100 0.020 0.000 0.956 37 T CB 0.846 69.736 68.868 0.037 0.000 0.936 37 T HN 0.495 8.756 8.240 0.035 0.000 0.463 38 K N 6.970 127.365 120.400 -0.009 0.000 2.397 38 K HA 0.536 4.982 4.320 -0.038 -0.149 0.253 38 K C -0.676 175.903 176.600 -0.034 0.000 0.932 38 K CA -0.806 55.464 56.287 -0.029 0.000 0.795 38 K CB 3.230 35.711 32.500 -0.032 0.000 1.159 38 K HN 0.338 8.583 8.250 -0.007 0.000 0.424 39 E N 5.620 125.788 120.200 -0.053 0.000 2.642 39 E HA 0.207 4.534 4.350 -0.039 0.000 0.284 39 E C -1.739 174.818 176.600 -0.071 0.000 1.039 39 E CA -0.268 56.102 56.400 -0.051 0.000 0.777 39 E CB 2.200 31.875 29.700 -0.042 0.000 1.473 39 E HN 0.175 8.491 8.360 -0.074 0.000 0.388 40 V N 4.376 124.254 119.914 -0.061 0.000 2.385 40 V HA 0.003 4.073 4.120 -0.084 0.000 0.269 40 V C -0.562 175.500 176.094 -0.053 0.000 1.043 40 V CA -0.034 62.227 62.300 -0.065 0.000 0.906 40 V CB 0.396 32.187 31.823 -0.054 0.000 0.995 40 V HN 0.218 8.378 8.190 -0.049 0.000 0.467 41 V N 10.394 130.274 119.914 -0.057 0.000 2.419 41 V HA 0.223 4.318 4.120 -0.042 0.000 0.287 41 V C -1.520 174.541 176.094 -0.054 0.000 1.017 41 V CA -0.906 61.365 62.300 -0.048 0.000 0.844 41 V CB 1.129 32.928 31.823 -0.040 0.000 1.011 41 V HN 0.345 8.494 8.190 -0.069 0.000 0.429 42 K N 5.743 126.111 120.400 -0.054 0.000 2.323 42 K HA 0.301 4.575 4.320 -0.076 0.000 0.259 42 K C -0.896 175.672 176.600 -0.053 0.000 0.947 42 K CA -2.112 54.136 56.287 -0.064 0.000 0.819 42 K CB 1.440 33.898 32.500 -0.069 0.000 1.109 42 K HN 0.222 8.444 8.250 -0.047 0.000 0.429 43 S N 3.906 119.573 115.700 -0.055 0.000 3.074 43 S HA -0.265 4.215 4.470 -0.039 -0.034 0.359 43 S C 0.714 175.291 174.600 -0.038 0.000 1.207 43 S CA 0.925 59.099 58.200 -0.044 0.000 1.061 43 S CB 0.595 63.768 63.200 -0.045 0.000 0.769 43 S HN 0.346 8.617 8.310 -0.064 0.000 0.512 44 E N 5.465 125.646 120.200 -0.031 0.000 2.476 44 E HA -0.044 4.290 4.350 -0.027 0.000 0.191 44 E C -0.972 175.614 176.600 -0.022 0.000 1.064 44 E CA -0.038 56.346 56.400 -0.026 0.000 0.866 44 E CB 0.310 29.997 29.700 -0.023 0.000 0.952 44 E HN 0.291 8.633 8.360 -0.030 0.000 0.492 45 D N -0.508 119.878 120.400 -0.023 0.000 2.934 45 D HA 0.193 4.823 4.640 -0.017 0.000 0.230 45 D C 0.141 176.430 176.300 -0.020 0.000 1.204 45 D CA -0.141 53.847 54.000 -0.019 0.000 0.873 45 D CB 2.388 43.177 40.800 -0.017 0.000 1.645 45 D HN -0.919 7.349 8.370 -0.027 0.087 0.502 46 G N 2.478 111.268 108.800 -0.016 0.000 4.430 46 G HA2 -0.428 3.525 3.960 -0.011 0.000 0.332 46 G HA3 -0.428 3.523 3.960 -0.014 0.000 0.332 46 G C -0.580 174.309 174.900 -0.018 0.000 1.338 46 G CA 0.612 45.703 45.100 -0.014 0.000 1.024 46 G HN 0.259 8.540 8.290 -0.014 0.000 0.750 47 S N 1.074 116.759 115.700 -0.024 0.000 4.132 47 S HA -0.332 4.112 4.470 -0.043 0.000 0.522 47 S C -2.084 172.500 174.600 -0.028 0.000 0.769 47 S CA 0.401 58.581 58.200 -0.034 0.000 1.277 47 S CB -1.052 62.125 63.200 -0.038 0.000 0.762 47 S HN 0.166 8.450 8.310 -0.024 0.011 0.675 48 D N -0.764 119.624 120.400 -0.021 0.000 2.584 48 D HA 0.267 4.902 4.640 -0.008 0.000 0.238 48 D C -1.451 174.850 176.300 0.001 0.000 1.302 48 D CA 0.059 54.055 54.000 -0.007 0.000 0.884 48 D CB 1.225 42.026 40.800 0.003 0.000 1.456 48 D HN -0.144 8.212 8.370 -0.022 0.000 0.528 49 c N 0.928 119.530 118.600 0.003 0.000 2.529 49 c HA 0.260 4.842 4.570 0.019 0.000 0.329 49 c C 0.178 174.312 174.090 0.074 0.000 1.194 49 c CA -1.069 55.277 56.329 0.027 0.000 1.779 49 c CB 2.530 45.052 42.510 0.019 0.000 2.322 49 c HN -0.201 8.023 8.230 -0.011 0.000 0.500 50 G N 7.194 116.067 108.800 0.121 0.000 2.366 50 G HA2 -0.424 3.664 3.960 0.213 0.000 0.299 50 G HA3 -0.424 3.688 3.960 0.253 0.000 0.299 50 G C -0.771 174.188 174.900 0.099 0.000 1.020 50 G CA 1.075 46.285 45.100 0.183 0.000 1.026 50 G HN 0.549 8.895 8.290 0.093 0.000 0.512 51 D N -3.811 116.631 120.400 0.070 0.000 3.028 51 D HA -0.436 4.230 4.640 0.042 0.000 0.211 51 D C -1.653 174.676 176.300 0.050 0.000 1.136 51 D CA 1.745 55.774 54.000 0.049 0.000 0.987 51 D CB -0.229 40.596 40.800 0.041 0.000 1.128 51 D HN 0.371 8.781 8.370 0.067 0.000 0.406 52 A N -4.972 117.878 122.820 0.051 0.000 2.942 52 A HA 0.056 4.401 4.320 0.042 0.000 0.188 52 A C -2.532 175.053 177.584 0.001 0.000 1.448 52 A CA 0.617 52.682 52.037 0.048 0.000 1.639 52 A CB 1.533 20.594 19.000 0.101 0.000 1.513 52 A HN 0.143 8.066 8.150 0.055 0.260 0.640 53 D N -4.538 115.863 120.400 0.002 0.000 2.521 53 D HA 0.079 4.698 4.640 -0.046 -0.007 0.195 53 D C -2.401 173.882 176.300 -0.027 0.000 1.286 53 D CA -0.203 53.757 54.000 -0.066 0.000 0.854 53 D CB 2.019 42.655 40.800 -0.273 0.000 1.723 53 D HN -0.720 7.674 8.370 0.039 0.000 0.550 54 F N 4.769 124.645 119.950 -0.124 0.000 2.541 54 F HA -0.194 4.244 4.527 -0.148 0.000 0.378 54 F C -0.520 175.142 175.800 -0.231 0.000 1.068 54 F CA 1.934 59.833 58.000 -0.168 0.000 1.199 54 F CB 0.982 39.885 39.000 -0.161 0.000 1.091 54 F HN 0.004 8.397 8.300 0.154 0.000 0.555 55 D N 3.247 123.208 120.400 -0.731 0.000 10.781 55 D HA -0.351 3.890 4.640 -0.778 -0.067 0.338 55 D C -2.720 173.548 176.300 -0.052 0.000 3.118 55 D CA 0.737 54.441 54.000 -0.494 0.000 2.702 55 D CB 0.149 40.840 40.800 -0.182 0.000 1.194 55 D HN -0.274 7.498 8.370 -1.107 -0.066 0.935 56 W N 4.025 125.296 121.300 -0.048 0.000 3.298 56 W HA -0.018 4.671 4.660 0.049 0.000 0.239 56 W C -0.966 175.689 176.519 0.228 0.000 1.082 56 W CA 0.561 57.945 57.345 0.065 0.000 1.711 56 W CB 1.831 31.315 29.460 0.040 0.000 0.944 56 W HN 0.108 8.425 8.180 0.229 0.000 0.712 57 H N -3.305 116.031 119.070 0.444 0.000 1.456 57 H HA -0.370 4.438 4.556 0.420 0.000 0.090 57 H C -2.039 173.575 175.328 0.476 0.000 1.131 57 H CA 1.440 57.725 56.048 0.395 0.000 1.900 57 H CB -0.554 29.361 29.762 0.255 0.000 2.256 57 H HN -0.221 8.370 8.280 0.519 0.000 0.960 58 H N -0.182 118.925 119.070 0.062 0.000 5.296 58 H HA 0.104 4.791 4.556 0.219 0.000 0.143 58 H C -2.366 172.932 175.328 -0.050 0.000 1.313 58 H CA 0.541 56.648 56.048 0.099 0.000 0.206 58 H CB 1.774 31.583 29.762 0.079 0.000 1.671 58 H HN 0.291 8.342 8.280 -0.381 0.000 0.225 59 T N 1.460 115.638 114.554 -0.628 0.000 3.867 59 T HA 0.094 4.013 4.350 -0.719 0.000 0.308 59 T C -1.210 173.285 174.700 -0.342 0.000 0.716 59 T CA 0.098 61.809 62.100 -0.648 0.000 1.031 59 T CB 0.416 68.905 68.868 -0.631 0.000 1.062 59 T HN -0.135 8.030 8.240 -0.126 0.000 0.482 60 F N 4.768 124.724 119.950 0.010 0.000 2.432 60 F HA 0.580 5.151 4.527 0.074 0.000 0.329 60 F C -1.497 174.321 175.800 0.030 0.000 1.076 60 F CA -3.782 54.244 58.000 0.043 0.000 1.018 60 F CB -0.675 38.342 39.000 0.029 0.000 1.201 60 F HN -0.020 7.044 8.300 -2.059 0.000 0.489 61 P HA -0.146 4.329 4.420 0.093 0.000 0.215 61 P C -0.413 177.023 177.300 0.227 0.000 1.157 61 P CA 1.736 64.932 63.100 0.161 0.000 0.868 61 P CB 0.631 32.402 31.700 0.119 0.000 0.788 62 S N -6.641 109.240 115.700 0.301 0.000 3.624 62 S HA 0.104 4.910 4.470 0.262 -0.178 0.244 62 S C -1.210 173.511 174.600 0.203 0.000 1.115 62 S CA 0.069 58.418 58.200 0.249 0.000 0.820 62 S CB 2.021 65.287 63.200 0.110 0.000 0.964 62 S HN -0.333 8.150 8.310 0.289 0.000 0.508 63 R N -2.635 117.838 120.500 -0.044 0.000 2.824 63 R HA 0.079 3.636 4.340 -1.305 0.000 0.267 63 R C -1.702 174.406 176.300 -0.320 0.000 1.035 63 R CA -0.036 55.766 56.100 -0.497 0.000 0.887 63 R CB 1.302 31.416 30.300 -0.310 0.000 1.262 63 R HN -0.656 7.632 8.270 0.031 0.000 0.487 64 G N -0.043 108.517 108.800 -0.399 0.000 3.914 64 G HA2 -0.092 3.784 3.960 -0.140 0.000 0.187 64 G HA3 -0.092 3.805 3.960 -0.104 0.000 0.187 64 G C -1.805 173.006 174.900 -0.148 0.000 0.927 64 G CA 0.979 45.971 45.100 -0.179 0.000 0.893 64 G HN 0.669 8.572 8.290 -0.645 0.000 0.354 65 N N -1.172 117.432 118.700 -0.159 0.000 3.348 65 N HA 0.009 4.718 4.740 -0.052 0.000 0.233 65 N C -1.252 174.293 175.510 0.058 0.000 1.440 65 N CA -0.932 52.092 53.050 -0.043 0.000 0.887 65 N CB 0.701 39.191 38.487 0.005 0.000 1.410 65 N HN -0.550 7.689 8.380 -0.235 0.000 0.502 66 L N -1.462 119.825 121.223 0.106 0.000 2.628 66 L HA 0.114 4.607 4.340 0.256 0.000 0.229 66 L C -0.209 176.734 176.870 0.122 0.000 1.137 66 L CA -0.383 54.565 54.840 0.181 0.000 0.909 66 L CB 0.095 42.278 42.059 0.206 0.000 1.137 66 L HN 0.081 8.366 8.230 0.093 0.000 0.470 67 D N -3.440 116.980 120.400 0.035 0.000 3.059 67 D HA -0.295 4.287 4.640 -0.098 0.000 0.222 67 D C -1.086 175.124 176.300 -0.150 0.000 1.185 67 D CA 1.529 55.455 54.000 -0.122 0.000 0.904 67 D CB 0.176 40.735 40.800 -0.403 0.000 1.122 67 D HN -0.200 8.134 8.370 0.056 0.069 0.410 68 D N -3.998 116.373 120.400 -0.047 0.000 2.750 68 D HA -0.023 4.486 4.640 -0.218 0.000 0.142 68 D C -1.603 174.769 176.300 0.120 0.000 1.370 68 D CA 0.362 54.301 54.000 -0.101 0.000 1.563 68 D CB 1.124 41.811 40.800 -0.190 0.000 1.697 68 D HN -0.248 8.060 8.370 0.041 0.086 0.188 69 F N -0.537 119.418 119.950 0.008 0.000 2.831 69 F HA 0.009 4.575 4.527 0.066 0.000 0.310 69 F C -2.646 173.229 175.800 0.125 0.000 0.977 69 F CA -1.019 57.009 58.000 0.047 0.000 1.181 69 F CB 0.553 39.535 39.000 -0.031 0.000 1.460 69 F HN -0.575 7.834 8.300 0.182 0.000 0.723 70 F N 7.685 127.450 119.950 -0.308 0.000 2.586 70 F HA -0.284 4.097 4.527 -0.243 0.000 0.335 70 F C -0.354 174.865 175.800 -0.968 0.000 1.210 70 F CA 1.756 59.503 58.000 -0.421 0.000 1.359 70 F CB 1.351 40.265 39.000 -0.144 0.000 1.142 70 F HN -0.145 8.333 8.300 0.296 0.000 0.606 71 H N -0.595 117.193 119.070 -2.137 0.000 2.741 71 H HA -0.334 2.832 4.556 -2.316 0.000 0.305 71 H C -1.224 173.368 175.328 -1.227 0.000 1.169 71 H CA 0.660 55.674 56.048 -1.723 0.000 1.144 71 H CB -0.985 28.245 29.762 -0.885 0.000 1.397 71 H HN 0.378 6.759 8.280 -3.164 0.000 0.409 72 R N -1.757 118.182 120.500 -0.936 0.000 2.640 72 R HA -0.187 3.933 4.340 -0.366 0.000 0.270 72 R C -1.569 174.601 176.300 -0.216 0.000 1.024 72 R CA 1.278 57.131 56.100 -0.411 0.000 1.085 72 R CB 0.708 31.010 30.300 0.003 0.000 0.963 72 R HN -0.578 7.132 8.270 -0.909 0.015 0.426 73 D N 0.500 120.864 120.400 -0.061 0.000 2.521 73 D HA 0.291 5.108 4.640 0.007 -0.172 0.195 73 D C -1.704 174.594 176.300 -0.003 0.000 1.286 73 D CA -0.330 53.648 54.000 -0.037 0.000 0.854 73 D CB 1.655 42.390 40.800 -0.108 0.000 1.723 73 D HN -0.069 8.338 8.370 0.062 0.000 0.550 74 K N 4.491 124.896 120.400 0.008 0.000 2.625 74 K HA 0.124 4.413 4.320 -0.052 0.000 0.284 74 K C -2.983 173.583 176.600 -0.057 0.000 0.984 74 K CA -0.941 55.324 56.287 -0.036 0.000 0.865 74 K CB 2.743 35.220 32.500 -0.039 0.000 1.468 74 K HN 0.137 8.404 8.250 0.028 0.000 0.407 75 D N 0.501 120.824 120.400 -0.129 0.000 2.350 75 D HA -0.040 4.813 4.640 -0.049 -0.242 0.249 75 D C 0.658 176.841 176.300 -0.196 0.000 1.119 75 D CA 0.735 54.658 54.000 -0.130 0.000 0.886 75 D CB 0.769 41.480 40.800 -0.149 0.000 1.195 75 D HN 0.115 8.390 8.370 -0.160 0.000 0.437 76 D N 4.398 124.783 120.400 -0.026 0.000 2.856 76 D HA 0.012 4.754 4.640 0.170 0.000 0.242 76 D C -0.619 175.841 176.300 0.267 0.000 1.226 76 D CA -0.116 53.958 54.000 0.125 0.000 0.855 76 D CB -1.498 39.390 40.800 0.147 0.000 1.065 76 D HN 0.265 8.644 8.370 0.016 0.000 0.462 77 F N -1.648 118.354 119.950 0.086 0.000 2.216 77 F HA -0.397 4.197 4.527 0.111 0.000 0.313 77 F C -0.343 175.584 175.800 0.212 0.000 1.030 77 F CA 1.440 59.510 58.000 0.117 0.000 0.956 77 F CB -0.737 38.315 39.000 0.086 0.000 4.025 77 F HN -0.542 7.313 8.300 -0.549 0.115 0.164 78 F N 1.445 121.556 119.950 0.267 0.000 3.240 78 F HA 0.215 4.808 4.527 0.111 0.000 0.370 78 F C -0.764 175.097 175.800 0.101 0.000 1.271 78 F CA -0.228 57.852 58.000 0.133 0.000 1.224 78 F CB 0.277 39.334 39.000 0.095 0.000 1.624 78 F HN -0.149 8.458 8.300 0.511 0.000 0.658 79 T N 0.000 114.300 114.554 -0.423 0.000 3.816 79 T HA 0.000 4.274 4.350 -0.127 0.000 0.228 79 T CA 0.000 61.912 62.100 -0.313 0.000 1.349 79 T CB 0.000 68.724 68.868 -0.239 0.000 0.612 79 T HN 0.000 7.997 8.240 -0.405 0.000 0.658