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 2ezn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 4.259 4.340 -0.135 0.000 0.249 1 L C 0.000 176.765 176.870 -0.174 0.000 1.165 1 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 1 L CB 0.000 41.916 42.059 -0.239 0.000 0.961 2 G N 2.383 111.094 108.800 -0.149 0.000 2.566 2 G HA2 -0.326 3.728 3.960 -0.023 0.000 0.280 2 G HA3 -0.326 3.780 3.960 -0.101 -0.207 0.280 2 G C -0.614 174.296 174.900 0.017 0.000 1.225 2 G CA 0.490 45.553 45.100 -0.061 0.000 0.966 2 G HN 0.046 8.502 8.290 -0.148 -0.255 0.560 3 K N -3.373 117.060 120.400 0.056 0.000 3.423 3 K HA -0.465 3.936 4.320 -0.094 -0.136 0.306 3 K C 1.319 177.875 176.600 -0.073 0.000 1.331 3 K CA 1.039 57.303 56.287 -0.039 0.000 0.905 3 K CB -2.308 30.160 32.500 -0.053 0.000 1.332 3 K HN 0.056 8.371 8.250 0.109 0.000 0.473 4 F N -2.512 117.432 119.950 -0.009 0.000 2.323 4 F HA -0.316 4.217 4.527 0.010 0.000 0.301 4 F C 1.430 177.249 175.800 0.032 0.000 1.060 4 F CA 1.894 59.901 58.000 0.012 0.000 1.398 4 F CB -0.916 38.095 39.000 0.018 0.000 1.075 4 F HN -0.590 7.939 8.300 0.459 0.046 0.540 5 S N -0.743 114.294 115.700 -1.106 0.000 2.507 5 S HA -0.217 3.789 4.470 -0.774 0.000 0.235 5 S C 1.598 176.034 174.600 -0.273 0.000 0.988 5 S CA 1.625 59.359 58.200 -0.777 0.000 0.944 5 S CB -0.221 62.556 63.200 -0.706 0.000 0.762 5 S HN -0.228 7.323 8.310 -1.171 0.056 0.526 6 Q N 0.856 120.550 119.800 -0.177 0.000 2.230 6 Q HA -0.100 4.201 4.340 -0.066 0.000 0.202 6 Q C 1.444 177.445 176.000 0.001 0.000 0.963 6 Q CA 2.388 58.151 55.803 -0.066 0.000 0.866 6 Q CB 0.747 29.456 28.738 -0.047 0.000 0.931 6 Q HN 0.439 8.418 8.270 -0.199 0.172 0.452 7 T N -5.854 108.723 114.554 0.037 0.000 3.288 7 T HA 0.205 4.629 4.350 0.123 0.000 0.293 7 T C -1.841 172.986 174.700 0.211 0.000 1.008 7 T CA -0.821 61.349 62.100 0.117 0.000 0.929 7 T CB 0.936 69.860 68.868 0.094 0.000 1.152 7 T HN -0.471 7.756 8.240 0.014 0.021 0.517 8 c N -0.398 118.313 118.600 0.185 0.000 2.707 8 c HA 0.829 5.695 4.570 0.298 -0.118 0.313 8 c C -1.419 172.805 174.090 0.224 0.000 1.209 8 c CA -0.743 55.727 56.329 0.235 0.000 1.635 8 c CB 3.524 46.213 42.510 0.298 0.000 2.206 8 c HN -0.685 7.595 8.230 0.083 0.000 0.485 9 Y N -0.543 119.803 120.300 0.077 0.000 2.689 9 Y HA 0.228 4.787 4.550 0.016 0.000 0.333 9 Y C -1.968 173.945 175.900 0.022 0.000 1.190 9 Y CA -1.547 56.566 58.100 0.022 0.000 1.063 9 Y CB 1.727 40.174 38.460 -0.021 0.000 1.294 9 Y HN 0.260 8.399 8.280 -0.235 0.000 0.466 10 N N -2.240 116.515 118.700 0.092 0.000 2.735 10 N HA -0.407 4.376 4.740 0.072 0.000 0.248 10 N C -0.903 174.575 175.510 -0.052 0.000 1.083 10 N CA 0.560 53.607 53.050 -0.005 0.000 0.703 10 N CB -1.400 37.029 38.487 -0.097 0.000 1.005 10 N HN 0.381 8.910 8.380 0.248 0.000 0.550 11 S N -1.186 114.525 115.700 0.017 0.000 2.562 11 S HA 0.019 4.516 4.470 0.044 0.000 0.281 11 S C -0.238 174.394 174.600 0.054 0.000 1.333 11 S CA 1.365 59.606 58.200 0.068 0.000 1.052 11 S CB 0.760 64.069 63.200 0.181 0.000 0.884 11 S HN -0.405 7.922 8.310 0.050 0.013 0.506 12 A N 4.627 127.474 122.820 0.045 0.000 2.572 12 A HA 0.427 4.771 4.320 0.042 0.000 0.295 12 A C -2.624 174.983 177.584 0.038 0.000 1.072 12 A CA -0.386 51.672 52.037 0.036 0.000 0.691 12 A CB 2.744 21.753 19.000 0.015 0.000 1.291 12 A HN 0.529 8.705 8.150 0.042 0.000 0.404 13 I N -0.317 120.276 120.570 0.039 0.000 2.533 13 I HA 0.450 4.785 4.170 0.038 -0.142 0.290 13 I C -1.484 174.653 176.117 0.033 0.000 1.056 13 I CA -0.569 60.756 61.300 0.041 0.000 1.057 13 I CB 3.940 41.973 38.000 0.055 0.000 1.240 13 I HN 0.107 8.338 8.210 0.036 0.000 0.423 14 Q N 7.413 127.232 119.800 0.031 0.000 2.275 14 Q HA 0.338 4.689 4.340 0.020 0.000 0.266 14 Q C -0.323 175.691 176.000 0.025 0.000 1.002 14 Q CA -0.913 54.903 55.803 0.022 0.000 0.761 14 Q CB 3.252 31.997 28.738 0.012 0.000 1.255 14 Q HN -0.033 8.258 8.270 0.034 0.000 0.446 15 G N 7.364 116.178 108.800 0.023 0.000 2.602 15 G HA2 -0.472 3.489 3.960 0.001 0.000 0.310 15 G HA3 -0.472 3.486 3.960 -0.005 0.000 0.310 15 G C -0.757 174.177 174.900 0.056 0.000 1.183 15 G CA 1.361 46.468 45.100 0.013 0.000 0.979 15 G HN 0.359 8.661 8.290 0.020 0.000 0.545 16 S N 3.297 119.024 115.700 0.044 0.000 2.559 16 S HA 0.147 4.784 4.470 0.279 0.000 0.226 16 S C -0.521 174.146 174.600 0.112 0.000 1.000 16 S CA -0.086 58.195 58.200 0.136 0.000 0.948 16 S CB 1.211 64.437 63.200 0.043 0.000 0.870 16 S HN 0.093 8.408 8.310 0.007 0.000 0.497 17 V N 3.973 123.923 119.914 0.060 0.000 2.461 17 V HA 0.096 4.375 4.120 0.046 -0.131 0.275 17 V C -1.505 174.611 176.094 0.036 0.000 1.047 17 V CA 0.738 63.063 62.300 0.042 0.000 0.955 17 V CB 0.694 32.529 31.823 0.021 0.000 0.988 17 V HN -0.497 7.666 8.190 0.044 0.054 0.471 18 L N 9.468 130.706 121.223 0.025 0.000 2.276 18 L HA 0.466 4.816 4.340 0.015 0.000 0.286 18 L C -1.480 175.378 176.870 -0.019 0.000 1.061 18 L CA -0.939 53.901 54.840 -0.001 0.000 0.807 18 L CB 2.122 44.159 42.059 -0.036 0.000 1.177 18 L HN 0.466 8.712 8.230 0.027 0.000 0.429 19 T N 9.897 124.444 114.554 -0.012 0.000 2.881 19 T HA 0.710 5.214 4.350 -0.025 -0.169 0.290 19 T C -1.518 173.170 174.700 -0.019 0.000 1.000 19 T CA -0.115 61.974 62.100 -0.018 0.000 0.978 19 T CB 2.345 71.207 68.868 -0.010 0.000 0.997 19 T HN 0.384 8.626 8.240 0.003 0.000 0.443 20 S N 4.572 120.253 115.700 -0.031 0.000 2.588 20 S HA 0.389 4.822 4.470 -0.063 0.000 0.269 20 S C -1.956 172.597 174.600 -0.078 0.000 1.157 20 S CA -0.455 57.722 58.200 -0.038 0.000 0.824 20 S CB 2.427 65.663 63.200 0.059 0.000 1.126 20 S HN 0.168 8.458 8.310 -0.034 0.000 0.464 21 T N 6.395 120.825 114.554 -0.207 0.000 2.744 21 T HA 0.407 4.842 4.350 -0.088 -0.138 0.291 21 T C -0.925 173.738 174.700 -0.062 0.000 0.957 21 T CA 0.803 62.768 62.100 -0.224 0.000 1.002 21 T CB 0.378 68.900 68.868 -0.577 0.000 0.919 21 T HN -0.345 7.711 8.240 -0.306 0.000 0.468 22 c N 6.499 125.176 118.600 0.128 0.000 2.614 22 c HA 0.524 5.385 4.570 0.269 -0.130 0.320 22 c C -1.388 172.877 174.090 0.292 0.000 1.200 22 c CA -1.498 54.968 56.329 0.229 0.000 1.700 22 c CB 3.863 46.466 42.510 0.156 0.000 2.275 22 c HN 1.251 9.445 8.230 0.109 0.101 0.492 23 E N 1.542 121.875 120.200 0.221 0.000 2.354 23 E HA 0.305 4.597 4.350 -0.332 -0.141 0.269 23 E C -0.159 176.402 176.600 -0.065 0.000 1.036 23 E CA -0.166 56.179 56.400 -0.091 0.000 0.876 23 E CB 1.873 31.470 29.700 -0.172 0.000 1.009 23 E HN -0.110 8.398 8.360 0.246 0.000 0.416 24 R N 5.125 125.551 120.500 -0.123 0.000 2.560 24 R HA 0.060 4.386 4.340 -0.023 0.000 0.270 24 R C 1.719 177.979 176.300 -0.067 0.000 1.074 24 R CA 0.455 56.518 56.100 -0.062 0.000 1.140 24 R CB 0.982 31.250 30.300 -0.054 0.000 1.073 24 R HN 0.525 8.659 8.270 -0.228 0.000 0.527 25 T N 3.570 118.101 114.554 -0.037 0.000 2.788 25 T HA -0.182 4.149 4.350 -0.033 0.000 0.268 25 T C 1.003 175.679 174.700 -0.040 0.000 1.044 25 T CA 3.766 65.846 62.100 -0.033 0.000 1.139 25 T CB -0.008 68.849 68.868 -0.018 0.000 0.867 25 T HN 0.279 8.705 8.240 -0.023 -0.200 0.454 26 N N -0.470 118.207 118.700 -0.038 0.000 2.346 26 N HA 0.073 4.794 4.740 -0.032 0.000 0.225 26 N C -0.804 174.675 175.510 -0.051 0.000 1.144 26 N CA -0.178 52.850 53.050 -0.035 0.000 0.837 26 N CB 0.012 38.485 38.487 -0.023 0.000 1.069 26 N HN -0.009 8.351 8.380 -0.034 0.000 0.487 27 G N -0.941 107.811 108.800 -0.080 0.000 2.731 27 G HA2 -0.294 3.569 3.960 -0.161 0.000 0.686 27 G HA3 -0.294 3.615 3.960 -0.085 0.000 0.686 27 G C -1.194 173.627 174.900 -0.130 0.000 1.395 27 G CA -0.372 44.658 45.100 -0.116 0.000 0.870 27 G HN -0.593 7.537 8.290 -0.083 0.111 0.591 28 G N 0.094 108.771 108.800 -0.205 0.000 2.555 28 G HA2 -0.331 3.598 3.960 -0.050 0.000 0.686 28 G HA3 -0.331 3.593 3.960 -0.059 0.000 0.686 28 G C -2.827 171.902 174.900 -0.285 0.000 1.275 28 G CA -0.592 44.426 45.100 -0.137 0.000 0.871 28 G HN -0.234 7.881 8.290 -0.291 0.000 0.603 29 Y N -0.941 119.399 120.300 0.066 0.000 2.485 29 Y HA 0.489 5.220 4.550 0.091 -0.127 0.345 29 Y C -0.954 174.979 175.900 0.054 0.000 0.998 29 Y CA -0.859 57.291 58.100 0.085 0.000 1.059 29 Y CB 3.406 41.950 38.460 0.139 0.000 1.234 29 Y HN 0.047 8.444 8.280 0.195 0.000 0.461 30 N N 1.953 120.779 118.700 0.210 0.000 2.240 30 N HA 0.248 5.048 4.740 0.100 0.000 0.302 30 N C -1.902 173.661 175.510 0.089 0.000 1.106 30 N CA -1.422 51.696 53.050 0.113 0.000 0.778 30 N CB 3.802 42.331 38.487 0.069 0.000 1.431 30 N HN 1.049 9.463 8.380 0.250 0.116 0.479 31 T N 5.842 120.427 114.554 0.051 0.000 2.792 31 T HA 0.576 5.086 4.350 0.004 -0.158 0.280 31 T C -1.176 173.531 174.700 0.010 0.000 0.990 31 T CA -0.762 61.347 62.100 0.016 0.000 0.960 31 T CB 1.545 70.415 68.868 0.004 0.000 0.939 31 T HN 0.146 8.416 8.240 0.050 0.000 0.439 32 S N 5.695 121.395 115.700 0.000 0.000 2.625 32 S HA 0.376 4.847 4.470 0.002 0.000 0.271 32 S C -2.544 172.049 174.600 -0.012 0.000 1.161 32 S CA -0.684 57.515 58.200 -0.002 0.000 0.820 32 S CB 2.004 65.206 63.200 0.003 0.000 1.137 32 S HN 0.330 8.636 8.310 -0.007 0.000 0.470 33 S N 0.790 116.485 115.700 -0.009 0.000 2.549 33 S HA 0.998 5.658 4.470 -0.020 -0.202 0.280 33 S C -1.399 173.198 174.600 -0.005 0.000 1.109 33 S CA -0.920 57.274 58.200 -0.011 0.000 0.905 33 S CB 2.569 65.766 63.200 -0.004 0.000 1.081 33 S HN 0.269 8.577 8.310 -0.003 0.000 0.477 34 I N 2.546 123.113 120.570 -0.004 0.000 2.827 34 I HA 0.302 4.480 4.170 0.014 0.000 0.298 34 I C -2.359 173.775 176.117 0.028 0.000 1.235 34 I CA -1.209 60.098 61.300 0.011 0.000 1.021 34 I CB 4.198 42.204 38.000 0.010 0.000 1.259 34 I HN 0.388 8.592 8.210 -0.010 0.000 0.427 35 D N 6.855 127.278 120.400 0.037 0.000 2.316 35 D HA 0.238 4.913 4.640 0.059 0.000 0.245 35 D C 0.904 177.257 176.300 0.089 0.000 1.171 35 D CA -0.111 53.922 54.000 0.056 0.000 0.856 35 D CB 0.254 41.078 40.800 0.039 0.000 1.090 35 D HN 0.153 8.542 8.370 0.031 0.000 0.476 36 L N 5.656 126.957 121.223 0.129 0.000 2.610 36 L HA -0.163 4.274 4.340 0.161 0.000 0.232 36 L C 1.355 178.352 176.870 0.212 0.000 1.149 36 L CA 0.826 55.763 54.840 0.161 0.000 0.872 36 L CB -0.774 41.364 42.059 0.131 0.000 0.992 36 L HN 0.049 8.357 8.230 0.130 0.000 0.447 37 N N 1.298 120.140 118.700 0.237 0.000 2.166 37 N HA -0.302 4.748 4.740 0.517 0.000 0.186 37 N C 0.937 176.535 175.510 0.146 0.000 1.019 37 N CA 3.251 56.453 53.050 0.253 0.000 0.856 37 N CB 0.199 38.732 38.487 0.076 0.000 0.993 37 N HN 0.252 9.044 8.380 0.178 -0.305 0.426 38 S N -1.899 113.844 115.700 0.072 0.000 2.603 38 S HA -0.126 4.353 4.470 0.015 0.000 0.229 38 S C 1.147 175.730 174.600 -0.028 0.000 0.972 38 S CA 1.667 59.874 58.200 0.013 0.000 0.935 38 S CB -0.268 62.923 63.200 -0.016 0.000 0.769 38 S HN -0.436 7.908 8.310 0.068 0.007 0.536 39 V N -6.339 113.582 119.914 0.012 0.000 3.392 39 V HA 0.207 4.270 4.120 -0.095 0.000 0.294 39 V C -1.448 174.685 176.094 0.065 0.000 1.561 39 V CA -0.379 61.913 62.300 -0.013 0.000 1.056 39 V CB 1.711 33.491 31.823 -0.071 0.000 0.882 39 V HN -0.449 7.589 8.190 0.075 0.197 0.440 40 I N 0.761 121.328 120.570 -0.006 0.000 2.433 40 I HA 0.551 4.783 4.170 -0.269 -0.224 0.292 40 I C -2.343 173.762 176.117 -0.021 0.000 1.001 40 I CA -1.110 60.065 61.300 -0.209 0.000 1.119 40 I CB 2.814 40.427 38.000 -0.645 0.000 1.289 40 I HN -0.741 7.515 8.210 0.077 0.000 0.438 41 E N 6.067 126.234 120.200 -0.056 0.000 2.299 41 E HA 0.303 4.732 4.350 0.131 0.000 0.265 41 E C -2.706 173.902 176.600 0.012 0.000 0.911 41 E CA -2.345 54.080 56.400 0.041 0.000 0.789 41 E CB 4.722 34.438 29.700 0.026 0.000 1.246 41 E HN 0.447 8.726 8.360 -0.135 0.000 0.427 42 N N 3.199 121.937 118.700 0.062 0.000 2.437 42 N HA 0.161 5.056 4.740 0.010 -0.149 0.259 42 N C -0.458 175.061 175.510 0.014 0.000 0.983 42 N CA -0.114 52.960 53.050 0.039 0.000 0.937 42 N CB 0.131 38.665 38.487 0.079 0.000 1.122 42 N HN 0.334 8.766 8.380 0.086 0.000 0.499 43 V N 8.231 128.144 119.914 -0.002 0.000 2.275 43 V HA 0.099 4.221 4.120 0.002 0.000 0.272 43 V C -0.530 175.561 176.094 -0.004 0.000 1.028 43 V CA -1.486 60.813 62.300 -0.001 0.000 0.810 43 V CB 0.420 32.242 31.823 -0.002 0.000 1.043 43 V HN 1.145 9.206 8.190 -0.014 0.121 0.453 44 D N 7.791 128.187 120.400 -0.006 0.000 2.737 44 D HA -0.338 4.291 4.640 -0.017 0.000 0.233 44 D C -0.108 176.186 176.300 -0.011 0.000 1.155 44 D CA 1.156 55.149 54.000 -0.011 0.000 0.667 44 D CB -0.860 39.935 40.800 -0.008 0.000 1.060 44 D HN 0.944 9.311 8.370 -0.005 0.000 0.427 45 G N -4.453 104.342 108.800 -0.008 0.000 2.284 45 G HA2 -0.283 3.677 3.960 0.000 0.000 0.201 45 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.201 45 G C -1.442 173.460 174.900 0.003 0.000 0.998 45 G CA -0.249 44.850 45.100 -0.001 0.000 0.651 45 G HN -0.229 8.241 8.290 -0.006 -0.184 0.489 46 S N 0.443 116.138 115.700 -0.008 0.000 2.513 46 S HA 0.345 4.800 4.470 -0.024 0.000 0.299 46 S C -0.201 174.366 174.600 -0.056 0.000 1.087 46 S CA -1.676 56.508 58.200 -0.026 0.000 1.012 46 S CB 3.284 66.470 63.200 -0.024 0.000 1.044 46 S HN -0.565 7.624 8.310 -0.008 0.116 0.485 47 L N 4.881 126.039 121.223 -0.108 0.000 2.360 47 L HA 0.442 4.903 4.340 -0.167 -0.220 0.276 47 L C -0.213 176.510 176.870 -0.246 0.000 1.121 47 L CA 0.088 54.802 54.840 -0.210 0.000 0.845 47 L CB -0.031 41.820 42.059 -0.346 0.000 1.143 47 L HN -0.221 7.948 8.230 -0.103 0.000 0.452 48 K N 0.908 121.174 120.400 -0.225 0.000 2.350 48 K HA 0.293 4.497 4.320 -0.194 0.000 0.241 48 K C -1.090 175.381 176.600 -0.215 0.000 0.994 48 K CA -2.158 54.023 56.287 -0.176 0.000 0.839 48 K CB 3.832 36.312 32.500 -0.033 0.000 1.244 48 K HN 0.771 8.796 8.250 -0.185 0.114 0.443 49 W N 2.072 123.381 121.300 0.015 0.000 2.110 49 W HA 0.126 4.913 4.660 0.005 -0.124 0.450 49 W C -0.354 176.141 176.519 -0.040 0.000 0.893 49 W CA 0.370 57.720 57.345 0.009 0.000 1.688 49 W CB -0.761 28.732 29.460 0.056 0.000 1.779 49 W HN 0.414 8.688 8.180 0.157 0.000 0.300 50 Q N 2.157 122.025 119.800 0.115 0.000 2.468 50 Q HA 0.282 4.649 4.340 0.045 0.000 0.263 50 Q C -2.721 173.295 176.000 0.025 0.000 0.979 50 Q CA -3.726 52.110 55.803 0.055 0.000 0.932 50 Q CB 3.140 31.906 28.738 0.048 0.000 1.462 50 Q HN -0.274 7.990 8.270 0.034 0.026 0.403 51 P HA 0.085 4.527 4.420 0.036 0.000 0.271 51 P C -0.967 176.351 177.300 0.030 0.000 1.216 51 P CA 0.009 63.120 63.100 0.017 0.000 0.776 51 P CB 0.653 32.347 31.700 -0.010 0.000 0.881 52 S N 2.997 118.728 115.700 0.050 0.000 3.457 52 S HA -0.094 4.390 4.470 0.022 0.000 0.137 52 S C -1.120 173.507 174.600 0.044 0.000 0.820 52 S CA 0.634 58.858 58.200 0.041 0.000 1.323 52 S CB 0.702 63.928 63.200 0.043 0.000 1.078 52 S HN 0.217 8.570 8.310 0.072 0.000 0.661 53 N N 0.868 119.600 118.700 0.054 0.000 2.699 53 N HA -0.324 4.594 4.740 -0.038 -0.201 0.257 53 N C 1.034 176.519 175.510 -0.042 0.000 1.077 53 N CA 0.808 53.848 53.050 -0.018 0.000 0.702 53 N CB -1.249 37.210 38.487 -0.047 0.000 0.886 53 N HN -0.135 8.290 8.380 0.074 0.000 0.549 54 F N -0.655 119.279 119.950 -0.026 0.000 2.134 54 F HA -0.249 4.266 4.527 -0.021 0.000 0.299 54 F C 1.339 177.135 175.800 -0.006 0.000 1.097 54 F CA 2.787 60.773 58.000 -0.024 0.000 1.264 54 F CB -0.618 38.355 39.000 -0.046 0.000 1.001 54 F HN -0.657 7.874 8.300 0.385 0.000 0.479 55 I N 0.261 119.901 120.570 -1.551 0.000 2.502 55 I HA -0.440 3.242 4.170 -0.813 0.000 0.258 55 I C 1.360 177.259 176.117 -0.364 0.000 1.172 55 I CA 1.131 61.834 61.300 -0.996 0.000 1.430 55 I CB -0.650 36.758 38.000 -0.987 0.000 1.086 55 I HN 0.160 6.988 8.210 -2.304 0.000 0.440 56 E N -0.991 119.050 120.200 -0.264 0.000 2.153 56 E HA -0.231 4.053 4.350 -0.110 0.000 0.194 56 E C 0.568 177.141 176.600 -0.044 0.000 0.988 56 E CA 2.548 58.878 56.400 -0.117 0.000 0.811 56 E CB 0.189 29.839 29.700 -0.083 0.000 0.746 56 E HN -0.359 7.752 8.360 -0.311 0.062 0.466 57 T N -5.904 108.640 114.554 -0.017 0.000 3.182 57 T HA 0.221 4.602 4.350 0.052 0.000 0.277 57 T C -1.482 173.307 174.700 0.148 0.000 1.013 57 T CA -1.377 60.752 62.100 0.049 0.000 0.900 57 T CB 0.356 69.236 68.868 0.020 0.000 1.098 57 T HN -0.123 7.958 8.240 -0.043 0.134 0.543 58 c N -0.149 118.534 118.600 0.139 0.000 2.889 58 c HA 0.797 5.700 4.570 0.367 -0.113 0.307 58 c C -0.969 173.194 174.090 0.122 0.000 1.251 58 c CA -0.785 55.682 56.329 0.231 0.000 1.593 58 c CB 4.344 47.036 42.510 0.305 0.000 2.104 58 c HN -0.684 7.373 8.230 0.024 0.188 0.476 59 R N -0.958 119.586 120.500 0.074 0.000 2.846 59 R HA 0.264 4.583 4.340 -0.035 0.000 0.263 59 R C -1.425 174.844 176.300 -0.052 0.000 1.080 59 R CA -1.409 54.659 56.100 -0.054 0.000 0.961 59 R CB 2.101 32.275 30.300 -0.210 0.000 1.231 59 R HN 0.621 8.958 8.270 0.113 0.000 0.465 60 N N -1.225 117.433 118.700 -0.070 0.000 2.705 60 N HA -0.367 4.347 4.740 -0.044 0.000 0.255 60 N C -1.416 174.095 175.510 0.002 0.000 1.008 60 N CA 0.423 53.444 53.050 -0.048 0.000 0.742 60 N CB -0.621 37.817 38.487 -0.082 0.000 0.906 60 N HN 0.552 8.882 8.380 -0.084 0.000 0.541 61 T N -4.649 109.926 114.554 0.034 0.000 2.851 61 T HA 0.042 4.437 4.350 0.076 0.000 0.298 61 T C -0.483 174.243 174.700 0.044 0.000 0.977 61 T CA -0.561 61.582 62.100 0.072 0.000 1.126 61 T CB 0.569 69.517 68.868 0.134 0.000 0.916 61 T HN -0.312 7.942 8.240 0.024 0.000 0.529 62 Q N 2.631 122.454 119.800 0.038 0.000 2.565 62 Q HA 0.409 4.767 4.340 0.031 0.000 0.294 62 Q C -2.233 173.788 176.000 0.035 0.000 1.005 62 Q CA -1.905 53.916 55.803 0.030 0.000 0.771 62 Q CB 3.412 32.160 28.738 0.018 0.000 1.486 62 Q HN -0.063 8.230 8.270 0.038 0.000 0.422 63 L N 1.425 122.670 121.223 0.037 0.000 2.281 63 L HA 0.227 4.599 4.340 0.054 0.000 0.285 63 L C -1.349 175.543 176.870 0.037 0.000 1.074 63 L CA -0.074 54.794 54.840 0.046 0.000 0.817 63 L CB 0.906 42.997 42.059 0.053 0.000 1.168 63 L HN 0.299 8.549 8.230 0.032 0.000 0.434 64 A N 6.961 129.803 122.820 0.037 0.000 2.318 64 A HA 0.455 4.789 4.320 0.023 0.000 0.317 64 A C -1.265 176.337 177.584 0.029 0.000 1.159 64 A CA -1.325 50.728 52.037 0.027 0.000 0.799 64 A CB 2.271 21.283 19.000 0.021 0.000 1.194 64 A HN 0.613 8.790 8.150 0.044 0.000 0.479 65 G N 0.434 109.248 108.800 0.023 0.000 2.569 65 G HA2 -0.419 3.549 3.960 0.013 0.000 0.259 65 G HA3 -0.419 3.551 3.960 0.016 0.000 0.259 65 G C -0.401 174.510 174.900 0.020 0.000 1.263 65 G CA 0.580 45.691 45.100 0.018 0.000 0.928 65 G HN -0.058 8.244 8.290 0.020 0.000 0.572 66 S N -1.480 114.224 115.700 0.007 0.000 2.441 66 S HA -0.050 4.422 4.470 0.002 0.000 0.224 66 S C -0.096 174.498 174.600 -0.011 0.000 1.043 66 S CA 1.425 59.620 58.200 -0.010 0.000 0.948 66 S CB 0.891 64.068 63.200 -0.038 0.000 0.810 66 S HN 0.339 8.650 8.310 0.002 0.000 0.504 67 S N -1.438 114.266 115.700 0.006 0.000 2.847 67 S HA 0.027 4.560 4.470 0.105 0.000 0.254 67 S C -1.284 173.381 174.600 0.108 0.000 1.039 67 S CA -0.589 57.645 58.200 0.056 0.000 1.113 67 S CB 0.939 64.133 63.200 -0.010 0.000 1.092 67 S HN -0.377 7.937 8.310 0.006 0.000 0.620 68 E N 2.027 122.270 120.200 0.072 0.000 2.216 68 E HA 0.410 4.934 4.350 0.071 -0.132 0.279 68 E C -2.318 174.313 176.600 0.052 0.000 0.997 68 E CA -0.883 55.553 56.400 0.060 0.000 0.817 68 E CB 2.661 32.382 29.700 0.035 0.000 1.096 68 E HN -0.641 7.750 8.360 0.052 0.000 0.393 69 L N 4.691 125.931 121.223 0.029 0.000 2.280 69 L HA 0.550 4.905 4.340 0.026 0.000 0.287 69 L C -2.559 174.300 176.870 -0.018 0.000 1.023 69 L CA -1.679 53.164 54.840 0.004 0.000 0.819 69 L CB 2.386 44.426 42.059 -0.031 0.000 1.212 69 L HN -0.008 8.233 8.230 0.020 0.000 0.420 70 A N 6.133 128.953 122.820 -0.000 0.000 2.324 70 A HA 0.909 5.378 4.320 -0.011 -0.156 0.330 70 A C -2.226 175.364 177.584 0.010 0.000 1.165 70 A CA -2.017 50.020 52.037 -0.001 0.000 0.813 70 A CB 3.026 22.030 19.000 0.007 0.000 1.197 70 A HN -0.213 7.944 8.150 0.013 0.000 0.484 71 A N 1.275 124.104 122.820 0.015 0.000 2.557 71 A HA 0.782 5.299 4.320 0.035 -0.176 0.292 71 A C -2.375 175.242 177.584 0.055 0.000 1.139 71 A CA -0.789 51.274 52.037 0.043 0.000 0.665 71 A CB 3.733 22.784 19.000 0.085 0.000 1.285 71 A HN 0.570 8.724 8.150 0.008 0.000 0.433 72 E N -1.706 118.538 120.200 0.073 0.000 2.187 72 E HA 0.938 5.562 4.350 0.125 -0.199 0.268 72 E C -1.150 175.618 176.600 0.280 0.000 0.896 72 E CA -1.949 54.530 56.400 0.132 0.000 0.766 72 E CB 3.060 32.778 29.700 0.028 0.000 1.142 72 E HN -0.354 8.042 8.360 0.060 0.000 0.408 73 c N 2.749 121.530 118.600 0.302 0.000 2.712 73 c HA 0.550 5.457 4.570 0.354 -0.125 0.308 73 c C -0.853 173.302 174.090 0.108 0.000 1.201 73 c CA -1.315 55.171 56.329 0.263 0.000 1.554 73 c CB 3.929 46.525 42.510 0.144 0.000 2.117 73 c HN 0.301 8.668 8.230 0.228 0.000 0.480 74 K N 2.718 123.063 120.400 -0.093 0.000 2.368 74 K HA 0.133 4.319 4.320 -0.499 -0.166 0.282 74 K C 0.072 176.582 176.600 -0.149 0.000 1.035 74 K CA 0.529 56.616 56.287 -0.333 0.000 0.973 74 K CB 0.840 33.082 32.500 -0.430 0.000 0.957 74 K HN -0.071 8.175 8.250 -0.006 0.000 0.474 75 T N -0.170 114.301 114.554 -0.138 0.000 2.862 75 T HA 0.235 4.554 4.350 -0.051 0.000 0.276 75 T C 1.656 176.308 174.700 -0.080 0.000 0.974 75 T CA -2.106 59.949 62.100 -0.076 0.000 0.966 75 T CB 1.857 70.694 68.868 -0.052 0.000 1.072 75 T HN -0.257 7.874 8.240 -0.181 0.000 0.538 76 R N 0.640 121.109 120.500 -0.053 0.000 2.200 76 R HA -0.261 4.049 4.340 -0.051 0.000 0.234 76 R C 1.184 177.451 176.300 -0.055 0.000 1.127 76 R CA 2.781 58.853 56.100 -0.048 0.000 0.989 76 R CB -0.352 29.929 30.300 -0.031 0.000 0.869 76 R HN 0.113 8.572 8.270 -0.040 -0.213 0.459 77 A N -2.188 120.597 122.820 -0.058 0.000 2.302 77 A HA 0.023 4.316 4.320 -0.046 0.000 0.219 77 A C -0.763 176.773 177.584 -0.079 0.000 1.243 77 A CA -0.135 51.869 52.037 -0.055 0.000 0.856 77 A CB 0.119 19.095 19.000 -0.040 0.000 0.893 77 A HN -0.579 7.497 8.150 -0.056 0.040 0.491 78 Q N -6.258 113.471 119.800 -0.118 0.000 2.502 78 Q HA -0.491 3.709 4.340 -0.232 0.000 0.273 78 Q C -1.604 174.270 176.000 -0.210 0.000 1.127 78 Q CA 1.249 56.947 55.803 -0.175 0.000 0.952 78 Q CB -3.401 25.266 28.738 -0.118 0.000 1.333 78 Q HN -0.021 8.002 8.270 -0.119 0.176 0.494 79 Q N -2.123 117.558 119.800 -0.198 0.000 2.340 79 Q HA 0.221 4.495 4.340 -0.110 0.000 0.268 79 Q C -1.240 174.665 176.000 -0.159 0.000 1.031 79 Q CA -1.687 54.035 55.803 -0.135 0.000 0.804 79 Q CB 2.891 31.604 28.738 -0.042 0.000 1.286 79 Q HN -0.832 7.333 8.270 -0.174 0.000 0.448 80 F N 3.922 123.874 119.950 0.004 0.000 2.467 80 F HA 0.038 4.745 4.527 0.008 -0.175 0.362 80 F C 0.377 176.181 175.800 0.006 0.000 1.090 80 F CA 0.691 58.695 58.000 0.006 0.000 1.202 80 F CB 0.408 39.412 39.000 0.006 0.000 1.113 80 F HN 0.256 8.639 8.300 0.138 0.000 0.541 81 V N 0.724 120.752 119.914 0.189 0.000 3.126 81 V HA 0.510 4.691 4.120 0.102 0.000 0.314 81 V C -1.427 174.726 176.094 0.098 0.000 1.138 81 V CA -3.058 59.307 62.300 0.109 0.000 1.034 81 V CB 3.762 35.620 31.823 0.058 0.000 1.075 81 V HN 0.369 8.673 8.190 0.190 0.000 0.442 82 S N 1.839 117.576 115.700 0.062 0.000 2.531 82 S HA 0.075 4.575 4.470 0.050 0.000 0.279 82 S C -0.316 174.305 174.600 0.034 0.000 1.305 82 S CA 0.976 59.203 58.200 0.045 0.000 1.058 82 S CB 0.213 63.431 63.200 0.029 0.000 0.899 82 S HN 0.193 8.535 8.310 0.053 0.000 0.493 83 T N 6.888 121.459 114.554 0.028 0.000 2.906 83 T HA 0.358 4.709 4.350 0.002 0.000 0.295 83 T C -2.644 172.047 174.700 -0.015 0.000 1.075 83 T CA -1.813 60.290 62.100 0.005 0.000 1.005 83 T CB 1.790 70.663 68.868 0.007 0.000 1.136 83 T HN 0.668 8.928 8.240 0.033 0.000 0.498 84 K N 2.535 122.913 120.400 -0.036 0.000 2.556 84 K HA 0.916 5.411 4.320 -0.053 -0.207 0.274 84 K C -2.561 173.993 176.600 -0.078 0.000 0.966 84 K CA -1.631 54.628 56.287 -0.046 0.000 0.865 84 K CB 3.689 36.179 32.500 -0.017 0.000 1.444 84 K HN -0.030 8.198 8.250 -0.038 0.000 0.433 85 I N -0.324 120.190 120.570 -0.092 0.000 2.827 85 I HA 0.231 4.353 4.170 -0.080 0.000 0.298 85 I C -3.022 173.091 176.117 -0.007 0.000 1.235 85 I CA -0.747 60.482 61.300 -0.118 0.000 1.021 85 I CB 4.535 42.332 38.000 -0.337 0.000 1.259 85 I HN 0.053 8.219 8.210 -0.074 0.000 0.427 86 N N 6.143 124.905 118.700 0.104 0.000 2.406 86 N HA 0.153 4.972 4.740 0.132 0.000 0.251 86 N C 1.252 176.982 175.510 0.366 0.000 1.069 86 N CA -0.519 52.644 53.050 0.189 0.000 0.947 86 N CB -0.102 38.489 38.487 0.173 0.000 1.111 86 N HN 0.583 9.036 8.380 0.122 0.000 0.497 87 L N 5.393 126.816 121.223 0.334 0.000 2.275 87 L HA -0.298 4.473 4.340 0.718 0.000 0.215 87 L C 0.912 178.044 176.870 0.436 0.000 1.119 87 L CA 2.498 57.636 54.840 0.496 0.000 0.790 87 L CB -0.365 41.962 42.059 0.446 0.000 0.919 87 L HN 0.241 8.613 8.230 0.237 0.000 0.443 88 D N -1.263 119.307 120.400 0.283 0.000 2.350 88 D HA -0.116 4.706 4.640 0.224 -0.047 0.216 88 D C 2.013 178.296 176.300 -0.029 0.000 0.968 88 D CA 2.392 56.476 54.000 0.139 0.000 0.894 88 D CB -0.871 39.953 40.800 0.039 0.000 0.909 88 D HN -0.180 8.581 8.370 0.240 -0.247 0.520 89 D N -1.329 119.035 120.400 -0.060 0.000 2.117 89 D HA -0.158 4.229 4.640 -0.422 0.000 0.197 89 D C 0.765 176.376 176.300 -1.147 0.000 0.987 89 D CA 3.040 56.737 54.000 -0.504 0.000 0.829 89 D CB 0.259 40.856 40.800 -0.338 0.000 0.961 89 D HN -0.527 7.900 8.370 0.169 0.045 0.460 90 H N -7.286 111.410 119.070 -0.623 0.000 3.771 90 H HA 0.196 4.320 4.556 -0.719 0.000 0.260 90 H C -1.240 173.714 175.328 -0.622 0.000 1.158 90 H CA -0.028 55.488 56.048 -0.888 0.000 1.170 90 H CB 3.326 32.122 29.762 -1.611 0.000 1.539 90 H HN -0.745 7.221 8.280 -0.525 0.000 0.634 91 I N 1.665 122.123 120.570 -0.186 0.000 2.363 91 I HA -0.104 4.010 4.170 -0.092 0.000 0.292 91 I C -2.211 173.920 176.117 0.025 0.000 1.075 91 I CA -0.660 60.603 61.300 -0.062 0.000 1.333 91 I CB -1.840 36.136 38.000 -0.040 0.000 1.415 91 I HN -0.606 7.540 8.210 -0.108 0.000 0.502 92 A N 8.038 130.843 122.820 -0.025 0.000 2.346 92 A HA 0.364 4.786 4.320 0.170 0.000 0.313 92 A C -2.777 174.849 177.584 0.071 0.000 1.140 92 A CA -2.097 49.977 52.037 0.061 0.000 0.826 92 A CB 3.104 22.096 19.000 -0.013 0.000 1.332 92 A HN -0.328 7.774 8.150 -0.080 0.000 0.457 93 N N 0.142 118.911 118.700 0.116 0.000 2.469 93 N HA 0.194 5.094 4.740 0.070 -0.118 0.253 93 N C -0.882 174.660 175.510 0.052 0.000 0.970 93 N CA -0.318 52.790 53.050 0.097 0.000 0.940 93 N CB 0.627 39.207 38.487 0.155 0.000 1.128 93 N HN 0.284 8.739 8.380 0.124 0.000 0.503 94 I N 7.862 128.451 120.570 0.032 0.000 2.359 94 I HA 0.156 4.336 4.170 0.017 0.000 0.284 94 I C -0.647 175.481 176.117 0.018 0.000 1.018 94 I CA -0.730 60.581 61.300 0.019 0.000 1.173 94 I CB 1.142 39.149 38.000 0.011 0.000 1.326 94 I HN 0.782 9.010 8.210 0.029 0.000 0.462 95 D N 7.559 127.968 120.400 0.015 0.000 2.907 95 D HA -0.337 4.305 4.640 0.002 0.000 0.226 95 D C -0.034 176.275 176.300 0.015 0.000 1.141 95 D CA 0.920 54.925 54.000 0.009 0.000 0.779 95 D CB -1.039 39.765 40.800 0.007 0.000 1.095 95 D HN 0.977 9.356 8.370 0.014 0.000 0.430 96 G N -6.412 102.405 108.800 0.029 0.000 2.176 96 G HA2 -0.433 3.683 3.960 0.064 0.000 0.253 96 G HA3 -0.433 3.548 3.960 0.035 0.000 0.253 96 G C -0.927 174.000 174.900 0.044 0.000 0.979 96 G CA 0.235 45.361 45.100 0.044 0.000 0.641 96 G HN -0.435 7.957 8.290 0.034 -0.082 0.530 97 T N 3.246 117.819 114.554 0.032 0.000 2.829 97 T HA 0.374 4.737 4.350 0.021 0.000 0.280 97 T C -1.067 173.642 174.700 0.015 0.000 0.999 97 T CA -0.048 62.065 62.100 0.021 0.000 0.983 97 T CB 2.054 70.932 68.868 0.017 0.000 0.968 97 T HN -0.687 7.379 8.240 0.029 0.191 0.446 98 L N 5.753 126.973 121.223 -0.004 0.000 2.380 98 L HA 0.383 4.896 4.340 -0.027 -0.189 0.273 98 L C 0.290 177.155 176.870 -0.008 0.000 1.138 98 L CA 0.074 54.895 54.840 -0.032 0.000 0.832 98 L CB 0.317 42.320 42.059 -0.094 0.000 1.124 98 L HN -0.146 8.080 8.230 -0.007 0.000 0.454 99 K N 2.048 122.447 120.400 -0.001 0.000 2.553 99 K HA 0.279 4.631 4.320 0.054 0.000 0.250 99 K C -1.648 174.980 176.600 0.046 0.000 0.953 99 K CA -1.182 55.126 56.287 0.035 0.000 0.800 99 K CB 3.861 36.377 32.500 0.026 0.000 1.243 99 K HN -0.048 8.192 8.250 -0.017 0.000 0.435 100 Y N 6.733 127.019 120.300 -0.023 0.000 2.411 100 Y HA 0.022 4.705 4.550 -0.045 -0.159 0.333 100 Y C -0.245 175.632 175.900 -0.039 0.000 1.186 100 Y CA 0.822 58.902 58.100 -0.034 0.000 1.381 100 Y CB 0.749 39.197 38.460 -0.020 0.000 1.273 100 Y HN 0.308 8.717 8.280 0.216 0.000 0.546 101 E N 0.000 119.782 120.200 -0.696 0.000 2.725 101 E HA 0.000 4.301 4.350 -0.082 0.000 0.291 101 E CA 0.000 56.195 56.400 -0.341 0.000 0.976 101 E CB 0.000 29.592 29.700 -0.180 0.000 0.812 101 E HN 0.000 7.661 8.360 -1.165 0.000 0.440