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 2a2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEKLNEIVV RKTKNVEDHV LDVIVLFNQG IDEVILKGTG REISKAVDVY DATA SEQUENCE NSLKDRLGDG VQLVNVQTGS EVRDRRRISY ILLRLKRVY 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 T N -0.852 113.701 114.554 -0.002 0.000 3.583 2 T HA 0.225 4.577 4.350 0.003 0.000 0.266 2 T C -0.599 174.103 174.700 0.003 0.000 1.296 2 T CA -0.260 61.841 62.100 0.002 0.000 1.668 2 T CB 0.926 69.796 68.868 0.003 0.000 0.832 2 T HN -0.137 8.101 8.240 -0.004 0.000 0.649 3 E N 1.791 121.993 120.200 0.002 0.000 2.216 3 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 3 E C -0.510 176.099 176.600 0.015 0.000 0.988 3 E CA 1.746 58.147 56.400 0.002 0.000 0.834 3 E CB 0.518 30.216 29.700 -0.003 0.000 0.772 3 E HN 0.125 8.485 8.360 0.001 0.000 0.479 4 K N -4.259 116.151 120.400 0.016 0.000 3.350 4 K HA 0.217 4.559 4.320 0.037 0.000 0.167 4 K C -1.698 174.913 176.600 0.019 0.000 1.058 4 K CA -1.043 55.259 56.287 0.025 0.000 0.783 4 K CB -0.725 31.789 32.500 0.023 0.000 0.872 4 K HN -0.423 7.812 8.250 0.011 0.021 0.561 5 L N -0.194 121.040 121.223 0.018 0.000 2.462 5 L HA 0.213 4.561 4.340 0.013 0.000 0.289 5 L C -2.823 174.055 176.870 0.014 0.000 1.351 5 L CA 0.829 55.677 54.840 0.013 0.000 0.643 5 L CB 1.287 43.351 42.059 0.008 0.000 0.950 5 L HN -0.185 8.058 8.230 0.021 0.000 0.516 6 N N 2.329 121.041 118.700 0.020 0.000 2.439 6 N HA 0.042 4.792 4.740 0.015 0.000 0.243 6 N C -1.365 174.158 175.510 0.021 0.000 1.088 6 N CA -0.757 52.306 53.050 0.021 0.000 0.940 6 N CB 0.445 38.949 38.487 0.028 0.000 1.180 6 N HN -0.565 7.830 8.380 0.026 0.000 0.505 7 E N 4.239 124.449 120.200 0.017 0.000 2.167 7 E HA 0.091 4.453 4.350 0.020 0.000 0.284 7 E C -1.205 175.410 176.600 0.025 0.000 1.016 7 E CA -0.691 55.720 56.400 0.018 0.000 0.817 7 E CB 0.543 30.248 29.700 0.008 0.000 1.080 7 E HN -0.163 8.204 8.360 0.013 0.000 0.397 8 I N 4.092 124.687 120.570 0.040 0.000 2.865 8 I HA 0.283 4.483 4.170 0.049 0.000 0.302 8 I C -1.836 174.327 176.117 0.077 0.000 1.140 8 I CA -1.267 60.070 61.300 0.063 0.000 1.021 8 I CB 4.502 42.552 38.000 0.083 0.000 1.233 8 I HN 0.867 8.987 8.210 0.041 0.114 0.427 9 V N 2.209 122.176 119.914 0.089 0.000 2.483 9 V HA 0.100 4.426 4.120 0.039 -0.184 0.295 9 V C -1.097 175.050 176.094 0.088 0.000 1.035 9 V CA -0.764 61.574 62.300 0.062 0.000 0.896 9 V CB 1.421 33.262 31.823 0.030 0.000 0.986 9 V HN 0.033 8.279 8.190 0.094 0.000 0.447 10 V N 4.555 124.450 119.914 -0.032 0.000 2.997 10 V HA 0.190 3.963 4.120 -0.578 0.000 0.311 10 V C -1.515 174.469 176.094 -0.183 0.000 1.066 10 V CA -2.741 59.379 62.300 -0.299 0.000 1.039 10 V CB 2.189 33.811 31.823 -0.335 0.000 1.081 10 V HN 0.968 9.019 8.190 -0.023 0.124 0.467 11 R N 1.251 121.608 120.500 -0.238 0.000 2.888 11 R HA 0.272 4.921 4.340 -0.050 -0.340 0.266 11 R C -0.762 175.492 176.300 -0.077 0.000 1.020 11 R CA -1.363 54.688 56.100 -0.081 0.000 0.963 11 R CB 2.200 32.498 30.300 -0.003 0.000 1.197 11 R HN 0.168 8.155 8.270 -0.472 0.000 0.481 12 K N -1.599 118.781 120.400 -0.034 0.000 2.352 12 K HA 0.085 4.385 4.320 -0.032 0.000 0.194 12 K C 1.163 177.759 176.600 -0.006 0.000 1.038 12 K CA 1.741 58.015 56.287 -0.022 0.000 1.023 12 K CB -0.088 32.406 32.500 -0.011 0.000 0.840 12 K HN 0.159 8.539 8.250 -0.020 -0.142 0.519 13 T N 0.795 115.351 114.554 0.003 0.000 2.812 13 T HA -0.270 4.087 4.350 0.012 0.000 0.264 13 T C 0.644 175.359 174.700 0.025 0.000 1.042 13 T CA 1.712 63.821 62.100 0.015 0.000 1.140 13 T CB 0.215 69.095 68.868 0.020 0.000 0.870 13 T HN -0.200 8.003 8.240 0.002 0.038 0.445 14 K N 0.012 120.435 120.400 0.039 0.000 2.237 14 K HA -0.122 4.236 4.320 0.063 0.000 0.270 14 K C -0.743 175.889 176.600 0.053 0.000 1.015 14 K CA -0.074 56.255 56.287 0.070 0.000 0.949 14 K CB 0.840 33.430 32.500 0.150 0.000 0.976 14 K HN -0.447 7.824 8.250 0.035 0.000 0.472 15 N N 2.045 120.781 118.700 0.059 0.000 2.255 15 N HA -0.195 4.561 4.740 0.026 0.000 0.253 15 N C 1.368 176.912 175.510 0.056 0.000 1.313 15 N CA 1.235 54.311 53.050 0.043 0.000 0.912 15 N CB 0.824 39.335 38.487 0.039 0.000 1.145 15 N HN 0.316 8.734 8.380 0.063 0.000 0.511 16 V N -2.641 117.297 119.914 0.041 0.000 2.302 16 V HA -0.211 3.932 4.120 0.038 0.000 0.243 16 V C 1.379 177.524 176.094 0.084 0.000 1.036 16 V CA 3.747 66.076 62.300 0.048 0.000 1.020 16 V CB -0.113 31.725 31.823 0.025 0.000 0.657 16 V HN 0.041 8.249 8.190 0.029 0.000 0.453 17 E N -1.316 118.921 120.200 0.062 0.000 2.331 17 E HA -0.391 3.995 4.350 0.060 0.000 0.199 17 E C 1.196 177.841 176.600 0.075 0.000 1.008 17 E CA 2.692 59.128 56.400 0.060 0.000 0.843 17 E CB -1.465 28.258 29.700 0.039 0.000 0.761 17 E HN 0.466 8.853 8.360 0.045 0.000 0.507 18 D N -1.253 119.204 120.400 0.095 0.000 2.178 18 D HA -0.191 4.480 4.640 0.050 0.000 0.202 18 D C 2.201 178.552 176.300 0.085 0.000 0.974 18 D CA 2.747 56.801 54.000 0.089 0.000 0.841 18 D CB -0.255 40.614 40.800 0.114 0.000 0.953 18 D HN 0.425 8.807 8.370 0.098 0.046 0.478 19 H N -0.249 118.838 119.070 0.029 0.000 2.525 19 H HA 0.040 4.616 4.556 0.034 0.000 0.275 19 H C 2.369 177.723 175.328 0.043 0.000 0.984 19 H CA 2.736 58.805 56.048 0.035 0.000 1.264 19 H CB 0.723 30.507 29.762 0.036 0.000 1.432 19 H HN -0.147 8.155 8.280 0.264 0.137 0.549 20 V N 0.824 120.821 119.914 0.138 0.000 2.719 20 V HA -0.285 3.898 4.120 0.106 0.000 0.252 20 V C 0.957 177.090 176.094 0.066 0.000 1.065 20 V CA 2.529 64.886 62.300 0.095 0.000 1.086 20 V CB -0.358 31.511 31.823 0.075 0.000 0.700 20 V HN -0.362 7.799 8.190 0.141 0.114 0.467 21 L N 0.068 121.320 121.223 0.049 0.000 2.068 21 L HA -0.332 4.033 4.340 0.041 0.000 0.204 21 L C 1.726 178.605 176.870 0.014 0.000 1.076 21 L CA 3.645 58.504 54.840 0.032 0.000 0.753 21 L CB -0.422 41.650 42.059 0.022 0.000 0.910 21 L HN 0.153 8.290 8.230 0.057 0.127 0.439 22 D N -1.670 118.714 120.400 -0.026 0.000 2.264 22 D HA -0.191 4.425 4.640 -0.042 0.000 0.208 22 D C 2.570 178.857 176.300 -0.021 0.000 0.966 22 D CA 3.093 57.057 54.000 -0.061 0.000 0.864 22 D CB -0.140 40.553 40.800 -0.178 0.000 0.933 22 D HN -0.521 7.828 8.370 -0.036 0.000 0.499 23 V N 0.574 120.498 119.914 0.017 0.000 2.302 23 V HA -0.331 3.824 4.120 0.057 0.000 0.243 23 V C 1.574 177.741 176.094 0.123 0.000 1.036 23 V CA 4.035 66.376 62.300 0.068 0.000 1.020 23 V CB 0.084 31.961 31.823 0.089 0.000 0.657 23 V HN -0.513 7.546 8.190 0.021 0.144 0.453 24 I N -1.106 119.540 120.570 0.128 0.000 2.423 24 I HA -0.449 3.910 4.170 0.316 0.000 0.254 24 I C 0.983 177.197 176.117 0.162 0.000 1.151 24 I CA 2.950 64.371 61.300 0.202 0.000 1.421 24 I CB 0.082 38.173 38.000 0.152 0.000 1.079 24 I HN -0.377 7.891 8.210 0.097 0.000 0.431 25 V N -2.319 117.644 119.914 0.081 0.000 2.379 25 V HA -0.360 3.768 4.120 0.014 0.000 0.245 25 V C 1.944 178.049 176.094 0.018 0.000 1.044 25 V CA 3.377 65.694 62.300 0.029 0.000 1.036 25 V CB 0.191 32.018 31.823 0.007 0.000 0.664 25 V HN -0.707 7.495 8.190 0.067 0.028 0.453 26 L N 0.206 121.457 121.223 0.046 0.000 2.083 26 L HA -0.378 3.968 4.340 0.010 0.000 0.209 26 L C 1.670 178.585 176.870 0.075 0.000 1.083 26 L CA 2.968 57.834 54.840 0.044 0.000 0.752 26 L CB -0.076 42.015 42.059 0.054 0.000 0.899 26 L HN -0.687 7.495 8.230 0.054 0.080 0.433 27 F N -2.412 117.540 119.950 0.003 0.000 2.722 27 F HA -0.118 4.617 4.527 0.003 -0.206 0.298 27 F C -0.089 175.711 175.800 0.001 0.000 1.175 27 F CA 0.286 58.290 58.000 0.006 0.000 1.462 27 F CB -0.281 38.731 39.000 0.019 0.000 1.111 27 F HN 0.260 8.716 8.300 0.261 0.000 0.592 28 N N -1.396 117.098 118.700 -0.343 0.000 2.409 28 N HA -0.087 4.235 4.740 -0.696 0.000 0.174 28 N C 0.984 176.328 175.510 -0.277 0.000 1.037 28 N CA 1.288 54.086 53.050 -0.419 0.000 0.898 28 N CB 0.732 39.096 38.487 -0.205 0.000 1.010 28 N HN -0.365 7.708 8.380 -0.110 0.241 0.445 29 Q N -1.517 118.183 119.800 -0.166 0.000 2.403 29 Q HA 0.018 4.294 4.340 -0.107 0.000 0.203 29 Q C -0.144 175.799 176.000 -0.096 0.000 0.932 29 Q CA 0.346 56.085 55.803 -0.106 0.000 0.945 29 Q CB 0.438 29.142 28.738 -0.058 0.000 1.045 29 Q HN -0.511 7.567 8.270 -0.125 0.117 0.511 30 G N -3.161 105.562 108.800 -0.129 0.000 2.168 30 G HA2 -0.227 3.678 3.960 -0.092 0.000 0.197 30 G HA3 -0.227 3.703 3.960 -0.050 0.000 0.197 30 G C -0.441 174.476 174.900 0.029 0.000 0.997 30 G CA -0.593 44.469 45.100 -0.063 0.000 0.658 30 G HN 0.010 8.089 8.290 -0.215 0.082 0.513 31 I N 1.563 122.169 120.570 0.060 0.000 2.372 31 I HA -0.061 4.351 4.170 0.073 -0.198 0.298 31 I C -0.334 175.910 176.117 0.212 0.000 1.137 31 I CA -1.518 59.848 61.300 0.111 0.000 1.314 31 I CB -2.752 35.305 38.000 0.096 0.000 1.444 31 I HN -0.451 7.723 8.210 0.015 0.045 0.541 32 D N 6.561 127.058 120.400 0.162 0.000 2.240 32 D HA 0.039 4.821 4.640 0.237 0.000 0.206 32 D C -0.081 176.259 176.300 0.067 0.000 0.963 32 D CA 1.773 55.865 54.000 0.153 0.000 0.863 32 D CB 1.114 41.980 40.800 0.110 0.000 0.973 32 D HN -0.178 8.256 8.370 0.107 0.000 0.501 33 E N -1.970 118.261 120.200 0.052 0.000 2.242 33 E HA 0.582 5.167 4.350 0.006 -0.231 0.275 33 E C -1.222 175.394 176.600 0.027 0.000 1.002 33 E CA -0.886 55.527 56.400 0.022 0.000 0.841 33 E CB 2.534 32.242 29.700 0.014 0.000 1.109 33 E HN -0.277 8.118 8.360 0.058 0.000 0.394 34 V N 1.331 121.252 119.914 0.012 0.000 3.077 34 V HA 0.569 4.916 4.120 0.027 -0.211 0.299 34 V C -2.496 173.603 176.094 0.008 0.000 1.276 34 V CA -1.259 61.053 62.300 0.021 0.000 0.993 34 V CB 4.665 36.511 31.823 0.038 0.000 1.076 34 V HN -0.152 8.035 8.190 -0.006 0.000 0.434 35 I N 3.772 124.353 120.570 0.019 0.000 2.439 35 I HA 0.498 4.873 4.170 0.000 -0.205 0.285 35 I C -1.859 174.279 176.117 0.035 0.000 1.021 35 I CA -1.656 59.653 61.300 0.015 0.000 1.091 35 I CB 1.980 39.986 38.000 0.011 0.000 1.242 35 I HN 0.088 8.315 8.210 0.028 0.000 0.439 36 L N 8.822 130.067 121.223 0.037 0.000 2.282 36 L HA 0.584 5.156 4.340 0.074 -0.187 0.288 36 L C -1.414 175.480 176.870 0.040 0.000 1.033 36 L CA -1.155 53.718 54.840 0.054 0.000 0.807 36 L CB 1.791 43.888 42.059 0.064 0.000 1.209 36 L HN 1.112 9.249 8.230 0.019 0.104 0.423 37 K N 2.599 123.020 120.400 0.034 0.000 2.270 37 K HA 1.096 5.683 4.320 0.060 -0.232 0.255 37 K C -0.481 176.134 176.600 0.024 0.000 0.936 37 K CA -2.202 54.105 56.287 0.033 0.000 0.809 37 K CB 3.097 35.596 32.500 -0.002 0.000 1.131 37 K HN -0.061 8.211 8.250 0.037 0.000 0.427 38 G N 1.299 110.132 108.800 0.055 0.000 2.690 38 G HA2 0.311 4.275 3.960 0.008 0.000 0.291 38 G HA3 0.311 4.428 3.960 0.020 -0.145 0.291 38 G C -2.799 172.152 174.900 0.085 0.000 1.403 38 G CA -1.076 44.046 45.100 0.037 0.000 0.864 38 G HN -0.021 8.332 8.290 0.105 0.000 0.480 39 T N -2.713 111.877 114.554 0.059 0.000 2.909 39 T HA 0.725 5.349 4.350 0.137 -0.191 0.299 39 T C 0.980 175.709 174.700 0.048 0.000 1.073 39 T CA -2.398 59.752 62.100 0.084 0.000 0.999 39 T CB 3.563 72.473 68.868 0.070 0.000 1.098 39 T HN -0.197 8.060 8.240 0.028 0.000 0.477 40 G N 4.533 113.361 108.800 0.048 0.000 3.089 40 G HA2 -0.610 3.363 3.960 0.021 0.000 0.369 40 G HA3 -0.610 3.364 3.960 0.024 0.000 0.369 40 G C 0.218 175.127 174.900 0.015 0.000 1.391 40 G CA 2.395 47.510 45.100 0.025 0.000 1.324 40 G HN 0.732 9.061 8.290 0.065 0.000 0.748 41 R N 2.965 123.471 120.500 0.011 0.000 2.090 41 R HA -0.082 4.260 4.340 0.003 0.000 0.219 41 R C 2.827 179.126 176.300 -0.003 0.000 1.100 41 R CA 1.812 57.914 56.100 0.003 0.000 0.991 41 R CB 0.118 30.419 30.300 0.001 0.000 0.893 41 R HN -0.276 8.002 8.270 0.013 0.000 0.443 42 E N -0.882 119.315 120.200 -0.005 0.000 2.268 42 E HA -0.229 4.099 4.350 -0.038 0.000 0.195 42 E C 1.446 178.039 176.600 -0.013 0.000 0.995 42 E CA 1.753 58.139 56.400 -0.023 0.000 0.836 42 E CB -0.694 28.988 29.700 -0.030 0.000 0.763 42 E HN -0.127 8.234 8.360 0.002 0.000 0.491 43 I N 0.509 121.085 120.570 0.011 0.000 2.113 43 I HA -0.485 3.707 4.170 0.037 0.000 0.242 43 I C 0.996 177.121 176.117 0.013 0.000 1.064 43 I CA 3.552 64.867 61.300 0.024 0.000 1.320 43 I CB 0.158 38.175 38.000 0.029 0.000 1.028 43 I HN -0.598 7.481 8.210 0.017 0.141 0.406 44 S N -1.254 114.450 115.700 0.006 0.000 2.423 44 S HA -0.264 4.215 4.470 0.015 0.000 0.231 44 S C 1.701 176.301 174.600 0.000 0.000 1.014 44 S CA 3.237 61.441 58.200 0.006 0.000 0.965 44 S CB -0.775 62.426 63.200 0.002 0.000 0.785 44 S HN -0.313 8.000 8.310 0.004 0.000 0.495 45 K N 2.359 122.749 120.400 -0.017 0.000 2.057 45 K HA -0.253 4.053 4.320 -0.024 0.000 0.207 45 K C 1.805 178.387 176.600 -0.031 0.000 1.049 45 K CA 2.614 58.879 56.287 -0.038 0.000 0.931 45 K CB -0.804 31.646 32.500 -0.083 0.000 0.714 45 K HN -0.911 7.193 8.250 -0.020 0.134 0.440 46 A N -1.600 121.206 122.820 -0.024 0.000 1.940 46 A HA -0.331 3.988 4.320 -0.000 0.000 0.219 46 A C 1.491 179.124 177.584 0.081 0.000 1.176 46 A CA 3.106 55.153 52.037 0.016 0.000 0.631 46 A CB -0.984 18.031 19.000 0.025 0.000 0.814 46 A HN -0.608 7.523 8.150 -0.026 0.003 0.446 47 V N -0.711 119.248 119.914 0.075 0.000 2.214 47 V HA -0.631 3.611 4.120 0.203 0.000 0.245 47 V C 1.672 177.807 176.094 0.067 0.000 1.047 47 V CA 5.010 67.377 62.300 0.111 0.000 0.998 47 V CB -0.870 30.992 31.823 0.065 0.000 0.633 47 V HN -0.759 7.359 8.190 0.046 0.099 0.446 48 D N -0.105 120.307 120.400 0.020 0.000 2.154 48 D HA -0.380 4.234 4.640 -0.042 0.000 0.190 48 D C 2.640 178.941 176.300 0.000 0.000 1.003 48 D CA 3.984 57.977 54.000 -0.011 0.000 0.849 48 D CB -0.093 40.704 40.800 -0.005 0.000 0.942 48 D HN -0.675 7.706 8.370 0.018 0.000 0.446 49 V N -0.385 119.556 119.914 0.045 0.000 2.231 49 V HA -0.462 3.700 4.120 0.069 0.000 0.250 49 V C 2.185 178.341 176.094 0.103 0.000 1.058 49 V CA 4.215 66.564 62.300 0.082 0.000 1.022 49 V CB -0.292 31.604 31.823 0.122 0.000 0.640 49 V HN -0.424 7.791 8.190 0.041 0.000 0.445 50 Y N -0.252 120.060 120.300 0.020 0.000 2.181 50 Y HA -0.510 4.046 4.550 0.010 0.000 0.288 50 Y C 1.590 177.491 175.900 0.002 0.000 1.146 50 Y CA 2.601 60.707 58.100 0.010 0.000 1.164 50 Y CB -0.492 37.973 38.460 0.007 0.000 0.982 50 Y HN -0.372 8.043 8.280 0.225 0.000 0.515 51 N N -1.245 117.127 118.700 -0.547 0.000 2.069 51 N HA -0.456 3.684 4.740 -0.999 0.000 0.191 51 N C 2.577 177.897 175.510 -0.317 0.000 1.031 51 N CA 3.675 56.361 53.050 -0.606 0.000 0.852 51 N CB 0.173 38.472 38.487 -0.313 0.000 1.018 51 N HN 0.482 8.552 8.380 -0.230 0.173 0.423 52 S N -0.391 115.212 115.700 -0.162 0.000 2.423 52 S HA -0.281 4.137 4.470 -0.087 0.000 0.231 52 S C 1.394 175.958 174.600 -0.060 0.000 1.014 52 S CA 3.717 61.867 58.200 -0.083 0.000 0.965 52 S CB 0.086 63.267 63.200 -0.032 0.000 0.785 52 S HN 0.565 8.674 8.310 -0.128 0.124 0.495 53 L N 0.860 122.058 121.223 -0.042 0.000 2.240 53 L HA -0.055 4.293 4.340 0.014 0.000 0.211 53 L C 1.282 178.147 176.870 -0.007 0.000 1.106 53 L CA 2.017 56.865 54.840 0.013 0.000 0.793 53 L CB 0.144 42.258 42.059 0.090 0.000 0.927 53 L HN -0.063 7.908 8.230 -0.051 0.228 0.446 54 K N -0.301 120.045 120.400 -0.091 0.000 2.044 54 K HA -0.289 4.050 4.320 0.032 0.000 0.204 54 K C 2.320 178.875 176.600 -0.075 0.000 1.049 54 K CA 2.692 58.933 56.287 -0.076 0.000 0.945 54 K CB -0.511 31.822 32.500 -0.277 0.000 0.724 54 K HN 0.200 8.082 8.250 -0.213 0.240 0.440 55 D N -1.749 118.587 120.400 -0.108 0.000 2.389 55 D HA -0.202 4.399 4.640 -0.066 0.000 0.221 55 D C 1.248 177.524 176.300 -0.040 0.000 0.974 55 D CA 1.809 55.766 54.000 -0.071 0.000 0.923 55 D CB -0.238 40.516 40.800 -0.076 0.000 0.892 55 D HN -0.030 8.135 8.370 -0.159 0.109 0.518 56 R N -2.911 117.570 120.500 -0.031 0.000 2.062 56 R HA -0.146 4.190 4.340 -0.006 0.000 0.226 56 R C 0.607 176.901 176.300 -0.010 0.000 1.125 56 R CA 1.841 57.934 56.100 -0.012 0.000 0.966 56 R CB 0.366 30.664 30.300 -0.003 0.000 0.861 56 R HN -0.774 7.315 8.270 -0.039 0.158 0.433 57 L N -6.318 114.895 121.223 -0.017 0.000 3.481 57 L HA 0.181 4.511 4.340 -0.016 0.000 0.338 57 L C 0.460 177.320 176.870 -0.018 0.000 1.039 57 L CA 0.640 55.470 54.840 -0.017 0.000 1.313 57 L CB 2.499 44.550 42.059 -0.014 0.000 2.046 57 L HN -0.480 7.738 8.230 -0.020 0.000 0.609 58 G N 0.029 108.823 108.800 -0.010 0.000 2.934 58 G HA2 -0.572 3.403 3.960 0.025 0.000 0.231 58 G HA3 -0.572 3.387 3.960 -0.002 0.000 0.231 58 G C 1.009 175.911 174.900 0.004 0.000 1.235 58 G CA 2.142 47.244 45.100 0.005 0.000 0.812 58 G HN -0.124 8.160 8.290 -0.010 0.000 0.521 59 D N 2.471 122.865 120.400 -0.010 0.000 2.103 59 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 59 D C 1.074 177.379 176.300 0.008 0.000 0.978 59 D CA 2.182 56.177 54.000 -0.009 0.000 0.829 59 D CB 0.002 40.778 40.800 -0.039 0.000 0.981 59 D HN 0.305 8.547 8.370 -0.018 0.117 0.464 60 G N -2.757 106.043 108.800 0.001 0.000 3.186 60 G HA2 -0.071 4.023 3.960 0.089 0.000 0.214 60 G HA3 -0.071 3.891 3.960 0.002 0.000 0.214 60 G C -1.675 173.162 174.900 -0.106 0.000 1.222 60 G CA 0.114 45.215 45.100 0.001 0.000 0.921 60 G HN 0.254 8.536 8.290 -0.013 0.000 0.504 61 V N -1.598 118.286 119.914 -0.050 0.000 2.851 61 V HA 0.458 4.627 4.120 -0.100 -0.109 0.307 61 V C -1.742 174.353 176.094 0.002 0.000 1.129 61 V CA -1.041 61.232 62.300 -0.045 0.000 0.932 61 V CB 4.326 36.152 31.823 0.005 0.000 1.024 61 V HN -0.829 7.119 8.190 -0.015 0.233 0.426 62 Q N 3.339 123.131 119.800 -0.014 0.000 2.345 62 Q HA 0.381 4.728 4.340 0.012 0.000 0.275 62 Q C -1.965 173.998 176.000 -0.060 0.000 1.063 62 Q CA -2.145 53.650 55.803 -0.013 0.000 0.819 62 Q CB 5.246 33.976 28.738 -0.013 0.000 1.356 62 Q HN 1.021 9.178 8.270 -0.040 0.089 0.418 63 L N 5.334 126.516 121.223 -0.067 0.000 2.328 63 L HA 0.192 4.389 4.340 -0.238 0.000 0.280 63 L C 0.191 177.008 176.870 -0.090 0.000 1.111 63 L CA -0.244 54.509 54.840 -0.145 0.000 0.909 63 L CB -0.279 41.698 42.059 -0.136 0.000 1.277 63 L HN 0.487 8.703 8.230 -0.023 0.000 0.433 64 V N 2.542 122.405 119.914 -0.085 0.000 2.488 64 V HA -0.028 4.070 4.120 -0.038 0.000 0.246 64 V C -0.560 175.504 176.094 -0.050 0.000 1.046 64 V CA 0.531 62.800 62.300 -0.051 0.000 1.053 64 V CB 0.687 32.486 31.823 -0.039 0.000 0.679 64 V HN -0.463 7.666 8.190 -0.103 0.000 0.458 65 N N -2.486 116.173 118.700 -0.069 0.000 3.043 65 N HA 0.075 4.789 4.740 -0.043 0.000 0.243 65 N C -2.429 173.042 175.510 -0.064 0.000 1.347 65 N CA -0.326 52.693 53.050 -0.052 0.000 0.896 65 N CB 3.307 41.776 38.487 -0.031 0.000 1.501 65 N HN -0.309 8.015 8.380 -0.094 0.000 0.504 66 V N -0.452 119.436 119.914 -0.043 0.000 3.077 66 V HA 0.570 4.842 4.120 -0.034 -0.172 0.299 66 V C -1.677 174.410 176.094 -0.012 0.000 1.276 66 V CA -0.576 61.703 62.300 -0.035 0.000 0.993 66 V CB 3.880 35.674 31.823 -0.049 0.000 1.076 66 V HN 0.134 8.306 8.190 -0.031 0.000 0.434 67 Q N 4.704 124.507 119.800 0.005 0.000 2.565 67 Q HA 0.529 4.864 4.340 -0.009 0.000 0.294 67 Q C -1.996 173.999 176.000 -0.009 0.000 1.005 67 Q CA -1.145 54.661 55.803 0.006 0.000 0.771 67 Q CB 4.507 33.264 28.738 0.032 0.000 1.486 67 Q HN 1.066 9.230 8.270 0.015 0.115 0.422 68 T N 0.744 115.257 114.554 -0.069 0.000 3.071 68 T HA 0.702 5.054 4.350 -0.215 -0.132 0.311 68 T C -1.398 173.082 174.700 -0.367 0.000 1.042 68 T CA -0.858 61.122 62.100 -0.200 0.000 1.028 68 T CB 2.451 71.231 68.868 -0.145 0.000 1.068 68 T HN 0.149 8.353 8.240 -0.061 0.000 0.451 69 G N 2.431 110.694 108.800 -0.895 0.000 2.682 69 G HA2 0.210 3.909 3.960 -0.435 0.000 0.290 69 G HA3 0.210 3.803 3.960 -0.611 0.000 0.290 69 G C -2.821 171.295 174.900 -1.306 0.000 1.425 69 G CA -0.275 44.303 45.100 -0.869 0.000 0.807 69 G HN 0.039 7.526 8.290 -1.338 0.000 0.482 70 S N -1.393 114.060 115.700 -0.412 0.000 2.621 70 S HA 0.774 5.320 4.470 -0.041 -0.100 0.302 70 S C -1.141 173.641 174.600 0.303 0.000 1.093 70 S CA -2.276 55.899 58.200 -0.041 0.000 1.017 70 S CB 3.433 66.615 63.200 -0.030 0.000 1.077 70 S HN 0.009 8.191 8.310 -0.212 0.000 0.517 71 E N -0.097 120.290 120.200 0.311 0.000 2.456 71 E HA 0.314 4.758 4.350 0.157 0.000 0.278 71 E C -1.957 174.705 176.600 0.104 0.000 1.034 71 E CA -0.976 55.541 56.400 0.196 0.000 0.846 71 E CB 2.426 32.207 29.700 0.135 0.000 1.460 71 E HN 0.546 9.067 8.360 0.269 0.000 0.463 72 V N 0.617 120.565 119.914 0.057 0.000 2.498 72 V HA 0.312 4.649 4.120 0.040 -0.193 0.279 72 V C -0.140 175.968 176.094 0.024 0.000 1.048 72 V CA 0.276 62.597 62.300 0.035 0.000 0.967 72 V CB 0.256 32.093 31.823 0.022 0.000 0.988 72 V HN 0.248 8.466 8.190 0.046 0.000 0.473 73 R N 8.236 128.750 120.500 0.024 0.000 2.625 73 R HA 0.136 4.480 4.340 0.007 0.000 0.286 73 R C -1.144 175.163 176.300 0.013 0.000 1.406 73 R CA -0.037 56.072 56.100 0.015 0.000 1.052 73 R CB 1.089 31.402 30.300 0.021 0.000 1.203 73 R HN 0.750 8.930 8.270 0.027 0.106 0.502 74 D N 4.005 124.409 120.400 0.008 0.000 2.924 74 D HA -0.192 4.452 4.640 0.005 0.000 0.224 74 D C -1.104 175.200 176.300 0.008 0.000 1.080 74 D CA 0.610 54.614 54.000 0.007 0.000 0.781 74 D CB 0.040 40.845 40.800 0.008 0.000 1.087 74 D HN 0.314 8.687 8.370 0.006 0.000 0.441 75 R N -4.037 116.468 120.500 0.008 0.000 3.531 75 R HA -0.234 4.111 4.340 0.008 0.000 0.280 75 R C -1.753 174.553 176.300 0.010 0.000 1.130 75 R CA 1.492 57.597 56.100 0.008 0.000 0.757 75 R CB -1.239 29.065 30.300 0.006 0.000 1.218 75 R HN 0.090 8.364 8.270 0.008 0.000 0.454 76 R N -2.584 117.924 120.500 0.014 0.000 2.629 76 R HA 0.148 4.496 4.340 0.014 0.000 0.266 76 R C -2.363 173.950 176.300 0.022 0.000 1.051 76 R CA -1.288 54.822 56.100 0.015 0.000 0.895 76 R CB 2.569 32.877 30.300 0.014 0.000 1.246 76 R HN -0.345 7.922 8.270 0.015 0.012 0.459 77 R N 4.894 125.407 120.500 0.023 0.000 2.441 77 R HA 0.426 4.952 4.340 0.041 -0.161 0.284 77 R C -0.533 175.788 176.300 0.035 0.000 1.070 77 R CA 0.448 56.567 56.100 0.032 0.000 1.047 77 R CB 0.879 31.194 30.300 0.026 0.000 1.016 77 R HN 0.338 8.619 8.270 0.018 0.000 0.477 78 I N 4.879 125.481 120.570 0.053 0.000 2.994 78 I HA 0.421 4.611 4.170 0.034 0.000 0.306 78 I C -2.386 173.774 176.117 0.072 0.000 1.195 78 I CA -1.802 59.530 61.300 0.054 0.000 1.001 78 I CB 4.238 42.273 38.000 0.059 0.000 1.244 78 I HN 0.800 9.054 8.210 0.072 0.000 0.437 79 S N 3.162 118.886 115.700 0.039 0.000 2.610 79 S HA 0.153 4.583 4.470 -0.068 0.000 0.273 79 S C -1.504 173.132 174.600 0.060 0.000 1.274 79 S CA -0.218 57.974 58.200 -0.013 0.000 1.023 79 S CB 1.246 64.419 63.200 -0.045 0.000 0.962 79 S HN 0.024 8.351 8.310 0.028 0.000 0.523 80 Y N -0.825 119.473 120.300 -0.003 0.000 2.571 80 Y HA 0.820 5.495 4.550 -0.005 -0.128 0.341 80 Y C -2.938 172.960 175.900 -0.003 0.000 1.076 80 Y CA -2.393 55.705 58.100 -0.004 0.000 1.029 80 Y CB 2.924 41.382 38.460 -0.004 0.000 1.308 80 Y HN 0.594 8.614 8.280 -0.433 0.000 0.461 81 I N 1.048 121.755 120.570 0.227 0.000 2.509 81 I HA 0.487 4.792 4.170 0.037 -0.114 0.293 81 I C -2.338 173.895 176.117 0.194 0.000 1.020 81 I CA -2.746 58.631 61.300 0.129 0.000 1.088 81 I CB 3.823 41.859 38.000 0.059 0.000 1.267 81 I HN -0.035 8.322 8.210 0.246 0.000 0.430 82 L N 7.477 128.793 121.223 0.156 0.000 2.301 82 L HA 0.405 4.913 4.340 0.102 -0.107 0.278 82 L C -1.815 175.080 176.870 0.043 0.000 1.022 82 L CA -1.236 53.671 54.840 0.111 0.000 0.854 82 L CB 0.315 42.451 42.059 0.128 0.000 1.226 82 L HN 0.934 9.121 8.230 0.111 0.110 0.429 83 L N 5.380 126.616 121.223 0.022 0.000 2.287 83 L HA 0.394 4.706 4.340 -0.047 0.000 0.287 83 L C -2.377 174.460 176.870 -0.055 0.000 1.022 83 L CA -0.686 54.136 54.840 -0.030 0.000 0.814 83 L CB 2.924 44.972 42.059 -0.019 0.000 1.217 83 L HN 0.960 9.211 8.230 0.035 0.000 0.420 84 R N 4.604 125.050 120.500 -0.089 0.000 2.691 84 R HA 1.036 5.523 4.340 -0.053 -0.179 0.259 84 R C -1.438 174.773 176.300 -0.149 0.000 1.048 84 R CA -1.710 54.340 56.100 -0.084 0.000 1.086 84 R CB 3.391 33.656 30.300 -0.058 0.000 1.166 84 R HN 0.468 8.677 8.270 -0.101 0.000 0.526 85 L N -2.832 118.325 121.223 -0.110 0.000 2.775 85 L HA 0.417 4.756 4.340 -0.187 -0.111 0.263 85 L C -2.660 174.166 176.870 -0.073 0.000 1.017 85 L CA -0.186 54.573 54.840 -0.135 0.000 0.891 85 L CB 5.169 47.147 42.059 -0.135 0.000 1.482 85 L HN -0.099 8.090 8.230 -0.067 0.000 0.410 86 K N 0.041 120.399 120.400 -0.069 0.000 2.502 86 K HA 0.575 5.058 4.320 -0.024 -0.177 0.257 86 K C -2.523 174.045 176.600 -0.054 0.000 0.938 86 K CA -2.258 54.005 56.287 -0.040 0.000 0.819 86 K CB 4.324 36.808 32.500 -0.028 0.000 1.333 86 K HN 1.000 9.094 8.250 -0.085 0.105 0.434 87 R N 4.450 124.919 120.500 -0.051 0.000 2.460 87 R HA 0.212 4.586 4.340 -0.152 -0.126 0.303 87 R C -1.067 175.225 176.300 -0.012 0.000 0.968 87 R CA -2.191 53.844 56.100 -0.108 0.000 0.889 87 R CB 1.159 31.326 30.300 -0.221 0.000 1.123 87 R HN -0.201 7.981 8.270 -0.014 0.079 0.455 88 V N 2.448 122.372 119.914 0.016 0.000 3.643 88 V HA 0.088 4.248 4.120 0.067 0.000 0.280 88 V C -1.107 175.102 176.094 0.193 0.000 1.351 88 V CA -0.104 62.249 62.300 0.088 0.000 1.073 88 V CB 0.377 32.254 31.823 0.090 0.000 0.863 88 V HN 0.356 8.431 8.190 -0.010 0.109 0.436 89 Y N 0.000 120.312 120.300 0.020 0.000 2.660 89 Y HA 0.000 4.621 4.550 0.119 0.000 0.201 89 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 89 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 89 Y HN 0.000 8.286 8.280 0.095 0.051 0.758