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 2j4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMAcWAQSQG YNccNNPSST KVEYTDASGQ WGVQNGQWcG IDYSYGQNQG DATA SEQUENCE NEScTGNGSY PccNTcQATY TDGDGDWAFE NGNWcGIKNS cKQQPQNNNQ 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 4.076 4.320 -0.407 0.000 0.244 1 A C 0.000 177.674 177.584 0.149 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 M N -0.404 119.230 119.600 0.056 0.000 2.596 2 M HA 0.055 4.784 4.480 0.414 0.000 0.152 2 M C -2.096 174.265 176.300 0.103 0.000 0.955 2 M CA 1.208 56.625 55.300 0.195 0.000 0.820 2 M CB 2.287 34.958 32.600 0.119 0.000 3.088 2 M HN -0.536 7.685 8.290 -0.116 0.000 0.358 3 A N 3.069 125.982 122.820 0.154 0.000 2.639 3 A HA 0.363 4.726 4.320 0.071 0.000 0.221 3 A C -1.221 176.426 177.584 0.106 0.000 0.879 3 A CA -0.134 51.952 52.037 0.081 0.000 1.189 3 A CB 0.624 19.626 19.000 0.003 0.000 1.231 3 A HN 0.567 8.943 8.150 0.375 0.000 0.457 4 c N -0.431 118.238 118.600 0.114 0.000 2.601 4 c HA 0.306 4.917 4.570 -0.106 -0.104 0.409 4 c C 2.113 176.133 174.090 -0.116 0.000 1.293 4 c CA -2.170 54.098 56.329 -0.102 0.000 2.101 4 c CB -0.410 41.936 42.510 -0.274 0.000 2.639 4 c HN -0.544 7.788 8.230 0.171 0.000 0.592 5 W N 0.533 121.822 121.300 -0.020 0.000 2.800 5 W HA -0.169 4.495 4.660 0.006 0.000 0.249 5 W C -1.144 175.364 176.519 -0.019 0.000 1.294 5 W CA 0.682 58.009 57.345 -0.029 0.000 1.402 5 W CB -1.074 28.342 29.460 -0.073 0.000 1.126 5 W HN 0.903 9.091 8.180 -0.646 -0.395 0.652 6 A N -1.168 121.382 122.820 -0.450 0.000 2.016 6 A HA -0.136 4.301 4.320 0.195 0.000 0.217 6 A C 1.017 178.708 177.584 0.178 0.000 1.162 6 A CA 1.278 53.194 52.037 -0.203 0.000 0.662 6 A CB 0.413 18.988 19.000 -0.709 0.000 0.812 6 A HN -0.462 7.040 8.150 -0.990 0.054 0.450 7 Q N -2.958 116.877 119.800 0.059 0.000 2.297 7 Q HA -0.265 4.372 4.340 0.137 -0.215 0.204 7 Q C 1.820 177.893 176.000 0.123 0.000 0.962 7 Q CA 2.231 58.094 55.803 0.101 0.000 0.879 7 Q CB -0.918 27.850 28.738 0.050 0.000 0.947 7 Q HN -0.619 7.590 8.270 -0.060 0.025 0.462 8 S N -2.408 113.383 115.700 0.152 0.000 2.420 8 S HA -0.290 4.245 4.470 0.108 0.000 0.237 8 S C 0.989 175.673 174.600 0.141 0.000 1.023 8 S CA 2.407 60.694 58.200 0.145 0.000 0.991 8 S CB -0.360 62.945 63.200 0.176 0.000 0.792 8 S HN -0.173 8.100 8.310 0.164 0.136 0.488 9 Q N -2.475 117.438 119.800 0.189 0.000 2.373 9 Q HA 0.051 4.457 4.340 0.110 0.000 0.210 9 Q C 0.961 176.995 176.000 0.056 0.000 0.913 9 Q CA 0.297 56.189 55.803 0.149 0.000 0.911 9 Q CB 1.434 30.318 28.738 0.244 0.000 1.040 9 Q HN -0.590 7.789 8.270 0.251 0.041 0.521 10 G N -4.441 104.397 108.800 0.063 0.000 3.259 10 G HA2 -0.205 3.683 3.960 -0.119 0.000 0.217 10 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.217 10 G C -0.542 174.333 174.900 -0.042 0.000 0.993 10 G CA -0.266 44.811 45.100 -0.037 0.000 0.836 10 G HN -0.645 7.629 8.290 0.146 0.104 0.514 11 Y N 1.455 121.800 120.300 0.075 0.000 2.183 11 Y HA -0.225 4.367 4.550 0.070 0.000 0.380 11 Y C -0.430 175.493 175.900 0.037 0.000 1.308 11 Y CA 1.409 59.561 58.100 0.088 0.000 1.813 11 Y CB 0.711 39.302 38.460 0.218 0.000 1.584 11 Y HN -0.712 7.705 8.280 0.228 0.000 0.665 12 N N -4.119 114.730 118.700 0.248 0.000 2.469 12 N HA 0.308 5.067 4.740 0.032 0.000 0.286 12 N C -1.636 173.822 175.510 -0.088 0.000 1.275 12 N CA -1.158 51.925 53.050 0.055 0.000 0.790 12 N CB 3.564 42.078 38.487 0.045 0.000 1.446 12 N HN -0.144 8.469 8.380 0.389 0.000 0.501 13 c N -0.972 117.494 118.600 -0.223 0.000 2.585 13 c HA 0.038 4.325 4.570 -0.472 0.000 0.406 13 c C 0.694 174.487 174.090 -0.494 0.000 1.312 13 c CA 0.181 56.212 56.329 -0.498 0.000 1.924 13 c CB -1.255 40.721 42.510 -0.890 0.000 2.578 13 c HN 0.300 8.430 8.230 -0.166 0.000 0.580 14 c N 7.554 125.895 118.600 -0.432 0.000 2.218 14 c HA -0.030 4.421 4.570 -0.199 0.000 0.353 14 c C -0.237 173.689 174.090 -0.273 0.000 1.070 14 c CA 0.166 56.337 56.329 -0.263 0.000 1.497 14 c CB -2.335 40.088 42.510 -0.145 0.000 1.951 14 c HN 0.360 8.319 8.230 -0.451 0.000 0.493 15 N N 8.057 126.596 118.700 -0.267 0.000 2.181 15 N HA -0.287 4.373 4.740 -0.134 0.000 0.251 15 N C -0.752 174.745 175.510 -0.022 0.000 1.234 15 N CA 1.372 54.346 53.050 -0.127 0.000 0.835 15 N CB 1.302 39.755 38.487 -0.057 0.000 1.082 15 N HN -0.276 7.947 8.380 -0.261 0.000 0.460 16 N N -2.906 115.830 118.700 0.060 0.000 2.699 16 N HA -0.311 4.478 4.740 0.081 0.000 0.256 16 N C -1.064 174.485 175.510 0.065 0.000 0.993 16 N CA 0.734 53.820 53.050 0.060 0.000 0.759 16 N CB -1.776 36.729 38.487 0.030 0.000 0.906 16 N HN 0.462 8.913 8.380 0.119 0.000 0.541 17 P HA 0.007 4.493 4.420 0.110 0.000 0.230 17 P C 0.330 177.781 177.300 0.253 0.000 1.158 17 P CA 1.528 64.733 63.100 0.176 0.000 0.769 17 P CB -0.228 31.598 31.700 0.210 0.000 0.807 18 S N -3.294 112.467 115.700 0.101 0.000 2.507 18 S HA -0.130 4.066 4.470 -0.456 0.000 0.235 18 S C 0.279 174.825 174.600 -0.090 0.000 0.988 18 S CA 1.803 59.917 58.200 -0.144 0.000 0.944 18 S CB -0.695 62.410 63.200 -0.158 0.000 0.762 18 S HN 0.147 8.453 8.310 0.100 0.063 0.526 19 S N -2.431 113.270 115.700 0.000 0.000 2.893 19 S HA 0.139 4.604 4.470 -0.010 0.000 0.258 19 S C -0.806 173.814 174.600 0.033 0.000 1.034 19 S CA -0.523 57.679 58.200 0.004 0.000 1.167 19 S CB 0.524 63.721 63.200 -0.005 0.000 1.137 19 S HN -0.362 7.903 8.310 0.035 0.066 0.650 20 T N 4.514 119.106 114.554 0.064 0.000 2.918 20 T HA -0.133 4.428 4.350 0.039 -0.188 0.302 20 T C -0.809 173.941 174.700 0.082 0.000 1.045 20 T CA 2.146 64.285 62.100 0.065 0.000 1.114 20 T CB 0.646 69.557 68.868 0.071 0.000 0.965 20 T HN -0.996 7.164 8.240 0.086 0.131 0.540 21 K N 6.107 126.549 120.400 0.070 0.000 2.267 21 K HA 0.090 4.461 4.320 0.085 0.000 0.282 21 K C -1.328 175.350 176.600 0.129 0.000 1.078 21 K CA -0.935 55.403 56.287 0.085 0.000 0.903 21 K CB 0.389 32.924 32.500 0.060 0.000 1.111 21 K HN 0.484 8.765 8.250 0.050 0.000 0.475 22 V N 8.528 128.532 119.914 0.149 0.000 2.322 22 V HA -0.018 4.451 4.120 0.249 -0.200 0.258 22 V C 0.373 176.592 176.094 0.210 0.000 1.074 22 V CA -0.624 61.797 62.300 0.202 0.000 0.909 22 V CB -1.024 30.907 31.823 0.179 0.000 1.090 22 V HN 0.485 8.753 8.190 0.130 0.000 0.486 23 E N 5.675 126.037 120.200 0.270 0.000 2.489 23 E HA -0.053 4.399 4.350 0.170 0.000 0.193 23 E C -0.820 175.961 176.600 0.301 0.000 1.057 23 E CA 0.167 56.717 56.400 0.250 0.000 0.866 23 E CB 0.388 30.243 29.700 0.258 0.000 0.916 23 E HN 0.002 8.556 8.360 0.322 0.000 0.500 24 Y N 0.040 120.478 120.300 0.230 0.000 2.553 24 Y HA 0.152 4.784 4.550 0.137 0.000 0.347 24 Y C -2.391 173.667 175.900 0.263 0.000 1.019 24 Y CA -0.146 58.073 58.100 0.198 0.000 1.032 24 Y CB 3.639 42.169 38.460 0.117 0.000 1.284 24 Y HN -0.695 7.769 8.280 0.436 0.078 0.466 25 T N 5.079 119.757 114.554 0.206 0.000 3.705 25 T HA 0.295 5.101 4.350 0.518 -0.146 0.342 25 T C -1.890 172.937 174.700 0.211 0.000 1.043 25 T CA -0.367 61.911 62.100 0.298 0.000 1.071 25 T CB 1.839 70.774 68.868 0.111 0.000 1.124 25 T HN 0.112 8.029 8.240 -0.538 0.000 0.467 26 D N 5.046 125.707 120.400 0.435 0.000 2.723 26 D HA 0.262 5.004 4.640 0.171 0.000 0.247 26 D C 0.361 176.773 176.300 0.185 0.000 1.134 26 D CA -1.704 52.482 54.000 0.311 0.000 1.099 26 D CB 2.889 43.955 40.800 0.443 0.000 1.287 26 D HN -0.189 8.551 8.370 0.617 0.000 0.634 27 A N -0.719 122.184 122.820 0.138 0.000 2.238 27 A HA 0.034 4.365 4.320 0.018 0.000 0.208 27 A C 0.565 178.161 177.584 0.020 0.000 1.177 27 A CA 2.011 54.080 52.037 0.053 0.000 0.804 27 A CB -0.447 18.576 19.000 0.039 0.000 0.823 27 A HN 0.134 8.377 8.150 0.154 0.000 0.482 28 S N -3.062 112.700 115.700 0.103 0.000 2.483 28 S HA 0.030 4.447 4.470 -0.089 0.000 0.221 28 S C 0.263 174.555 174.600 -0.513 0.000 1.030 28 S CA -0.470 57.723 58.200 -0.011 0.000 0.925 28 S CB 0.712 64.175 63.200 0.438 0.000 0.795 28 S HN -0.264 8.106 8.310 0.253 0.092 0.511 29 G N 0.191 108.805 108.800 -0.310 0.000 2.350 29 G HA2 -0.072 3.190 3.960 -1.164 0.000 0.085 29 G HA3 -0.072 3.646 3.960 -0.404 0.000 0.085 29 G C -2.975 171.827 174.900 -0.163 0.000 1.159 29 G CA -0.376 44.411 45.100 -0.521 0.000 1.146 29 G HN -0.844 7.467 8.290 0.035 0.000 0.449 30 Q N 1.285 121.004 119.800 -0.135 0.000 2.394 30 Q HA 0.385 4.923 4.340 0.138 -0.115 0.273 30 Q C -0.980 174.839 176.000 -0.302 0.000 1.089 30 Q CA -1.217 54.565 55.803 -0.035 0.000 0.812 30 Q CB 4.305 33.071 28.738 0.046 0.000 1.353 30 Q HN 0.027 8.322 8.270 0.041 0.000 0.438 31 W N -0.353 121.061 121.300 0.190 0.000 3.033 31 W HA 0.366 5.150 4.660 -0.003 -0.126 0.336 31 W C -1.339 175.319 176.519 0.231 0.000 1.173 31 W CA -1.220 56.171 57.345 0.076 0.000 1.185 31 W CB 3.706 33.049 29.460 -0.195 0.000 1.425 31 W HN 0.471 8.921 8.180 0.450 0.000 0.536 32 G N -2.403 106.707 108.800 0.516 0.000 2.703 32 G HA2 0.473 4.701 3.960 0.250 0.000 0.294 32 G HA3 0.473 4.761 3.960 0.547 0.000 0.294 32 G C -2.779 172.265 174.900 0.241 0.000 1.451 32 G CA -0.255 45.098 45.100 0.422 0.000 0.869 32 G HN 0.782 9.350 8.290 0.464 0.000 0.516 33 V N 1.029 120.878 119.914 -0.107 0.000 2.348 33 V HA 0.126 4.203 4.120 -0.360 -0.173 0.270 33 V C -1.121 174.863 176.094 -0.182 0.000 1.037 33 V CA -0.879 61.191 62.300 -0.383 0.000 0.872 33 V CB -0.123 31.237 31.823 -0.773 0.000 1.002 33 V HN 0.348 8.498 8.190 -0.066 0.000 0.464 34 Q N 8.872 128.597 119.800 -0.125 0.000 2.330 34 Q HA 0.164 4.457 4.340 -0.079 0.000 0.269 34 Q C -0.625 175.323 176.000 -0.086 0.000 1.022 34 Q CA -0.744 55.009 55.803 -0.083 0.000 0.796 34 Q CB 2.625 31.331 28.738 -0.052 0.000 1.271 34 Q HN -0.068 8.132 8.270 -0.116 0.000 0.450 35 N N 6.705 125.359 118.700 -0.076 0.000 2.725 35 N HA -0.205 4.501 4.740 -0.057 0.000 0.249 35 N C -0.345 175.117 175.510 -0.080 0.000 1.103 35 N CA 0.352 53.363 53.050 -0.065 0.000 0.707 35 N CB -0.695 37.763 38.487 -0.048 0.000 1.043 35 N HN 0.676 9.014 8.380 -0.070 0.000 0.553 36 G N -6.086 102.643 108.800 -0.118 0.000 2.298 36 G HA2 -0.457 3.440 3.960 -0.105 0.000 0.287 36 G HA3 -0.457 3.388 3.960 -0.191 0.000 0.287 36 G C -1.416 173.400 174.900 -0.141 0.000 1.075 36 G CA 0.485 45.500 45.100 -0.142 0.000 0.960 36 G HN 0.423 8.611 8.290 -0.132 0.023 0.502 37 Q N -2.598 117.101 119.800 -0.167 0.000 2.313 37 Q HA 0.044 4.342 4.340 -0.069 0.000 0.260 37 Q C -1.563 174.408 176.000 -0.048 0.000 0.972 37 Q CA -2.053 53.700 55.803 -0.085 0.000 0.886 37 Q CB 3.084 31.809 28.738 -0.020 0.000 1.373 37 Q HN -0.388 7.762 8.270 -0.200 0.000 0.416 38 W N 3.288 124.630 121.300 0.070 0.000 2.181 38 W HA -0.219 4.452 4.660 0.019 0.000 0.335 38 W C -0.196 176.359 176.519 0.060 0.000 1.310 38 W CA 1.047 58.436 57.345 0.073 0.000 1.226 38 W CB 0.826 30.406 29.460 0.200 0.000 1.155 38 W HN 0.301 8.598 8.180 0.196 0.000 0.565 39 c N -2.350 116.460 118.600 0.348 0.000 3.268 39 c HA 0.528 5.245 4.570 0.101 -0.086 0.374 39 c C -1.103 172.963 174.090 -0.040 0.000 1.126 39 c CA -1.287 55.096 56.329 0.090 0.000 1.162 39 c CB 2.551 45.049 42.510 -0.021 0.000 1.503 39 c HN 0.052 8.609 8.230 0.545 0.000 0.538 40 G N -0.926 107.633 108.800 -0.401 0.000 2.476 40 G HA2 0.424 3.396 3.960 -1.646 0.000 0.269 40 G HA3 0.424 4.162 3.960 -0.622 -0.152 0.269 40 G C -2.153 172.409 174.900 -0.563 0.000 1.195 40 G CA -0.913 43.692 45.100 -0.826 0.000 0.843 40 G HN 0.030 8.061 8.290 -0.432 0.000 0.545 41 I N 1.667 122.030 120.570 -0.345 0.000 2.278 41 I HA -0.049 4.047 4.170 -0.123 0.000 0.296 41 I C -1.228 174.754 176.117 -0.225 0.000 1.121 41 I CA 0.015 61.216 61.300 -0.166 0.000 1.267 41 I CB -0.308 37.683 38.000 -0.014 0.000 1.447 41 I HN -0.274 7.648 8.210 -0.293 0.111 0.509 42 D N 8.013 128.285 120.400 -0.214 0.000 2.462 42 D HA 0.323 4.902 4.640 -0.102 0.000 0.249 42 D C -0.075 176.275 176.300 0.083 0.000 1.117 42 D CA -1.525 52.407 54.000 -0.112 0.000 0.900 42 D CB -0.028 40.666 40.800 -0.176 0.000 1.039 42 D HN -0.125 8.128 8.370 -0.196 0.000 0.516 43 Y N 1.612 121.967 120.300 0.092 0.000 2.283 43 Y HA -0.372 4.215 4.550 0.062 0.000 0.285 43 Y C 0.355 176.283 175.900 0.046 0.000 1.176 43 Y CA 1.455 59.591 58.100 0.060 0.000 1.229 43 Y CB -0.050 38.427 38.460 0.029 0.000 0.975 43 Y HN 0.100 8.022 8.280 -0.596 0.000 0.537 44 S N -2.940 112.859 115.700 0.165 0.000 2.457 44 S HA 0.130 4.611 4.470 0.020 0.000 0.237 44 S C -0.946 173.678 174.600 0.039 0.000 1.213 44 S CA -0.661 57.576 58.200 0.061 0.000 1.218 44 S CB -0.470 62.753 63.200 0.038 0.000 0.922 44 S HN -0.400 7.955 8.310 0.138 0.037 0.488 45 Y N -0.638 119.652 120.300 -0.016 0.000 2.639 45 Y HA -0.171 4.331 4.550 -0.079 0.000 0.297 45 Y C -0.809 175.069 175.900 -0.036 0.000 1.151 45 Y CA 0.060 58.123 58.100 -0.062 0.000 1.335 45 Y CB 0.440 38.833 38.460 -0.111 0.000 0.994 45 Y HN -0.445 7.909 8.280 0.229 0.063 0.548 46 G N -5.431 103.046 108.800 -0.537 0.000 2.462 46 G HA2 -0.279 3.451 3.960 -0.383 0.000 0.124 46 G HA3 -0.279 3.523 3.960 -0.264 0.000 0.124 46 G C -1.641 172.884 174.900 -0.624 0.000 1.062 46 G CA -0.774 44.039 45.100 -0.478 0.000 0.764 46 G HN -0.144 7.833 8.290 -0.400 0.074 0.485 47 Q N -0.509 118.971 119.800 -0.533 0.000 2.230 47 Q HA 0.107 4.223 4.340 -0.374 0.000 0.253 47 Q C -0.502 175.389 176.000 -0.182 0.000 0.919 47 Q CA -1.173 54.418 55.803 -0.353 0.000 0.908 47 Q CB 2.030 30.620 28.738 -0.247 0.000 1.245 47 Q HN -0.066 7.945 8.270 -0.432 0.000 0.437 48 N N 2.790 121.415 118.700 -0.125 0.000 2.207 48 N HA -0.253 4.438 4.740 -0.081 0.000 0.223 48 N C 0.273 175.743 175.510 -0.066 0.000 1.339 48 N CA 0.685 53.687 53.050 -0.080 0.000 0.889 48 N CB 0.338 38.792 38.487 -0.055 0.000 1.128 48 N HN 0.357 8.664 8.380 -0.121 0.000 0.456 49 Q N 0.196 119.966 119.800 -0.051 0.000 2.297 49 Q HA -0.020 4.452 4.340 -0.049 -0.162 0.265 49 Q C 0.334 176.313 176.000 -0.034 0.000 0.904 49 Q CA 0.235 56.012 55.803 -0.043 0.000 0.969 49 Q CB -0.725 27.990 28.738 -0.038 0.000 1.115 49 Q HN 0.485 8.728 8.270 -0.046 0.000 0.433 50 G N -0.319 108.461 108.800 -0.033 0.000 3.262 50 G HA2 0.027 3.974 3.960 -0.021 0.000 0.228 50 G HA3 0.027 3.974 3.960 -0.022 0.000 0.228 50 G C -0.800 174.086 174.900 -0.022 0.000 1.197 50 G CA -0.604 44.481 45.100 -0.024 0.000 0.819 50 G HN 0.122 8.277 8.290 -0.038 0.113 0.531 51 N N -2.133 116.551 118.700 -0.027 0.000 2.783 51 N HA -0.370 4.352 4.740 -0.031 0.000 0.247 51 N C -0.579 174.919 175.510 -0.021 0.000 1.089 51 N CA 1.210 54.245 53.050 -0.025 0.000 0.690 51 N CB -1.123 37.351 38.487 -0.021 0.000 0.991 51 N HN 0.034 8.300 8.380 -0.032 0.095 0.552 52 E N -2.184 118.004 120.200 -0.020 0.000 2.158 52 E HA -0.126 4.221 4.350 -0.004 0.000 0.191 52 E C -0.804 175.791 176.600 -0.008 0.000 0.982 52 E CA 1.918 58.313 56.400 -0.008 0.000 0.823 52 E CB 0.722 30.422 29.700 -0.000 0.000 0.766 52 E HN -0.450 8.041 8.360 -0.027 -0.148 0.468 53 S N -5.835 109.853 115.700 -0.020 0.000 2.724 53 S HA 0.103 4.555 4.470 -0.030 0.000 0.278 53 S C -2.009 172.561 174.600 -0.049 0.000 1.190 53 S CA -0.949 57.233 58.200 -0.030 0.000 0.860 53 S CB 1.647 64.837 63.200 -0.017 0.000 1.206 53 S HN -0.447 7.955 8.310 -0.027 -0.108 0.507 54 c N -1.898 116.659 118.600 -0.070 0.000 3.154 54 c HA 0.386 4.982 4.570 -0.087 -0.078 0.312 54 c C -1.184 172.826 174.090 -0.133 0.000 1.349 54 c CA -2.429 53.846 56.329 -0.090 0.000 1.518 54 c CB 3.758 46.226 42.510 -0.070 0.000 1.934 54 c HN 0.268 8.451 8.230 -0.079 0.000 0.462 55 T N 1.674 116.119 114.554 -0.183 0.000 2.881 55 T HA 0.118 4.328 4.350 -0.234 0.000 0.278 55 T C 0.766 175.310 174.700 -0.259 0.000 0.982 55 T CA 0.103 62.023 62.100 -0.300 0.000 0.989 55 T CB 1.354 69.906 68.868 -0.528 0.000 1.058 55 T HN -0.037 8.002 8.240 -0.171 0.098 0.529 56 G N 1.516 110.141 108.800 -0.291 0.000 2.143 56 G HA2 -0.393 3.825 3.960 0.429 0.000 0.248 56 G HA3 -0.393 3.947 3.960 0.633 0.000 0.248 56 G C 0.425 175.353 174.900 0.047 0.000 0.991 56 G CA 1.069 46.288 45.100 0.198 0.000 0.689 56 G HN 0.649 8.689 8.290 -0.416 0.000 0.522 57 N N -0.955 117.654 118.700 -0.151 0.000 2.515 57 N HA -0.061 4.593 4.740 -0.143 0.000 0.191 57 N C 1.245 176.597 175.510 -0.264 0.000 1.182 57 N CA 0.419 53.315 53.050 -0.256 0.000 0.879 57 N CB -0.563 37.660 38.487 -0.440 0.000 0.984 57 N HN -0.045 8.161 8.380 -0.215 0.045 0.453 58 G N -1.579 107.134 108.800 -0.145 0.000 2.464 58 G HA2 -0.053 3.943 3.960 0.060 0.000 0.217 58 G HA3 -0.053 3.926 3.960 0.031 0.000 0.217 58 G C -0.457 174.351 174.900 -0.152 0.000 1.138 58 G CA 0.598 45.672 45.100 -0.044 0.000 0.793 58 G HN 0.155 8.298 8.290 -0.066 0.107 0.539 59 S N -1.972 113.529 115.700 -0.330 0.000 2.842 59 S HA 0.068 4.470 4.470 -0.114 0.000 0.240 59 S C -0.605 173.914 174.600 -0.135 0.000 0.987 59 S CA -0.081 57.955 58.200 -0.274 0.000 1.166 59 S CB 0.447 63.447 63.200 -0.333 0.000 0.942 59 S HN -0.497 7.547 8.310 -0.406 0.023 0.403 60 Y N 1.377 121.773 120.300 0.162 0.000 2.496 60 Y HA 0.524 5.154 4.550 0.133 0.000 0.325 60 Y C -2.258 173.720 175.900 0.130 0.000 1.271 60 Y CA -3.309 54.892 58.100 0.168 0.000 1.368 60 Y CB -1.682 36.931 38.460 0.255 0.000 1.415 60 Y HN -0.767 6.894 8.280 -1.031 0.000 0.527 61 P HA 0.214 4.691 4.420 0.095 0.000 0.306 61 P C -1.313 176.077 177.300 0.150 0.000 1.309 61 P CA -1.203 61.989 63.100 0.153 0.000 0.759 61 P CB 1.090 32.857 31.700 0.112 0.000 1.314 62 c N -4.145 114.497 118.600 0.071 0.000 2.405 62 c HA 0.127 4.726 4.570 0.049 0.000 0.365 62 c C 1.491 175.606 174.090 0.041 0.000 1.233 62 c CA -0.427 55.927 56.329 0.041 0.000 2.230 62 c CB 0.488 42.996 42.510 -0.003 0.000 2.443 62 c HN 0.123 8.382 8.230 0.048 0.000 0.556 63 c N 1.951 120.572 118.600 0.035 0.000 2.587 63 c HA -0.101 4.481 4.570 0.019 0.000 0.282 63 c C 1.010 175.096 174.090 -0.007 0.000 1.277 63 c CA 1.526 57.868 56.329 0.021 0.000 1.702 63 c CB 0.362 42.895 42.510 0.039 0.000 2.113 63 c HN 0.833 9.078 8.230 0.025 0.000 0.490 64 N N -5.954 112.739 118.700 -0.013 0.000 2.954 64 N HA -0.275 4.452 4.740 -0.022 0.000 0.183 64 N C -1.892 173.607 175.510 -0.018 0.000 1.008 64 N CA 1.452 54.490 53.050 -0.019 0.000 1.049 64 N CB -1.344 37.131 38.487 -0.019 0.000 0.988 64 N HN 0.260 8.631 8.380 -0.014 0.000 0.551 65 T N -0.157 114.390 114.554 -0.012 0.000 2.867 65 T HA 0.209 4.553 4.350 -0.009 0.000 0.282 65 T C -0.645 174.050 174.700 -0.008 0.000 1.000 65 T CA -0.546 61.550 62.100 -0.007 0.000 1.042 65 T CB 1.247 70.116 68.868 0.002 0.000 0.973 65 T HN -0.365 7.796 8.240 -0.008 0.073 0.465 66 c N 4.942 123.538 118.600 -0.007 0.000 2.293 66 c HA 0.176 4.733 4.570 -0.022 0.000 0.380 66 c C -0.777 173.315 174.090 0.002 0.000 1.343 66 c CA -1.016 55.306 56.329 -0.011 0.000 1.754 66 c CB -1.570 40.933 42.510 -0.013 0.000 2.265 66 c HN 0.350 8.577 8.230 -0.005 0.000 0.579 67 Q N 0.634 120.443 119.800 0.016 0.000 2.523 67 Q HA 0.023 4.383 4.340 0.032 0.000 0.251 67 Q C -1.776 174.257 176.000 0.055 0.000 1.033 67 Q CA -0.777 55.049 55.803 0.037 0.000 0.746 67 Q CB 0.574 29.341 28.738 0.049 0.000 1.189 67 Q HN -0.494 7.675 8.270 0.016 0.110 0.508 68 A N 8.068 130.911 122.820 0.038 0.000 2.807 68 A HA 0.172 4.590 4.320 0.036 -0.077 0.307 68 A C 0.025 177.665 177.584 0.093 0.000 1.532 68 A CA -0.660 51.399 52.037 0.036 0.000 1.215 68 A CB -0.735 18.255 19.000 -0.016 0.000 1.127 68 A HN 0.543 8.708 8.150 0.025 0.000 0.543 69 T N 5.314 119.965 114.554 0.161 0.000 2.929 69 T HA -0.228 4.225 4.350 0.171 0.000 0.271 69 T C -0.587 174.285 174.700 0.288 0.000 1.085 69 T CA 2.156 64.391 62.100 0.224 0.000 1.125 69 T CB 0.549 69.599 68.868 0.304 0.000 0.874 69 T HN 0.043 8.389 8.240 0.177 0.000 0.494 70 Y N -3.605 116.815 120.300 0.200 0.000 2.519 70 Y HA 0.228 4.848 4.550 0.116 0.000 0.336 70 Y C -3.254 172.814 175.900 0.281 0.000 1.089 70 Y CA -2.158 56.039 58.100 0.161 0.000 1.025 70 Y CB 1.754 40.247 38.460 0.054 0.000 1.318 70 Y HN -0.175 8.133 8.280 0.117 0.042 0.452 71 T N 5.745 120.556 114.554 0.428 0.000 2.829 71 T HA 0.359 5.083 4.350 0.467 -0.093 0.280 71 T C -1.448 173.572 174.700 0.533 0.000 0.999 71 T CA -0.891 61.462 62.100 0.421 0.000 0.983 71 T CB 1.963 70.952 68.868 0.202 0.000 0.968 71 T HN 0.113 8.590 8.240 0.394 0.000 0.446 72 D N 4.176 124.985 120.400 0.682 0.000 2.712 72 D HA 0.357 5.164 4.640 0.278 0.000 0.252 72 D C 1.400 177.918 176.300 0.363 0.000 1.123 72 D CA -1.495 52.779 54.000 0.458 0.000 1.109 72 D CB 2.487 43.491 40.800 0.340 0.000 1.313 72 D HN 0.605 9.522 8.370 0.912 0.000 0.629 73 G N -1.583 107.367 108.800 0.249 0.000 2.776 73 G HA2 -0.180 3.845 3.960 0.108 0.000 0.209 73 G HA3 -0.180 3.858 3.960 0.130 0.000 0.209 73 G C -0.559 174.464 174.900 0.206 0.000 1.145 73 G CA 1.281 46.482 45.100 0.168 0.000 0.791 73 G HN 0.165 8.572 8.290 0.195 0.000 0.530 74 D N -0.636 119.989 120.400 0.374 0.000 2.469 74 D HA 0.188 4.954 4.640 0.209 0.000 0.215 74 D C -0.870 175.525 176.300 0.159 0.000 1.154 74 D CA -1.151 53.051 54.000 0.336 0.000 0.832 74 D CB 0.878 42.020 40.800 0.569 0.000 1.008 74 D HN -0.337 8.278 8.370 0.564 0.093 0.506 75 G N -1.535 107.345 108.800 0.133 0.000 2.265 75 G HA2 -0.246 3.578 3.960 -0.228 0.000 0.246 75 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.246 75 G C -2.720 172.046 174.900 -0.223 0.000 1.299 75 G CA -0.624 44.417 45.100 -0.098 0.000 1.117 75 G HN -0.631 7.666 8.290 0.279 0.160 0.485 76 D N 1.563 121.714 120.400 -0.416 0.000 2.340 76 D HA 0.246 4.814 4.640 -0.121 0.000 0.251 76 D C -0.215 175.580 176.300 -0.842 0.000 1.080 76 D CA 0.036 53.813 54.000 -0.372 0.000 0.971 76 D CB 1.479 42.160 40.800 -0.198 0.000 1.137 76 D HN 0.090 8.232 8.370 -0.380 0.000 0.475 77 W N -3.625 117.433 121.300 -0.402 0.000 3.167 77 W HA 0.145 4.651 4.660 -0.257 0.000 0.324 77 W C -2.235 174.083 176.519 -0.336 0.000 1.230 77 W CA -0.556 56.447 57.345 -0.569 0.000 1.184 77 W CB 4.558 33.081 29.460 -1.561 0.000 1.414 77 W HN 0.582 8.575 8.180 -0.198 0.068 0.551 78 A N -1.509 121.449 122.820 0.229 0.000 2.587 78 A HA 0.382 4.930 4.320 0.380 0.000 0.293 78 A C -3.104 174.798 177.584 0.529 0.000 1.087 78 A CA -1.156 51.084 52.037 0.340 0.000 0.692 78 A CB 3.774 22.876 19.000 0.169 0.000 1.291 78 A HN 0.600 8.943 8.150 0.323 0.000 0.407 79 F N 0.789 120.879 119.950 0.233 0.000 2.334 79 F HA 0.564 5.154 4.527 -0.142 -0.149 0.367 79 F C -1.090 174.665 175.800 -0.074 0.000 1.115 79 F CA -0.801 57.148 58.000 -0.085 0.000 1.116 79 F CB 1.475 40.251 39.000 -0.372 0.000 1.230 79 F HN 0.448 9.027 8.300 0.464 0.000 0.484 80 E N 7.182 127.116 120.200 -0.442 0.000 2.317 80 E HA 0.248 4.397 4.350 -0.334 0.000 0.270 80 E C -0.535 175.783 176.600 -0.469 0.000 0.885 80 E CA -1.974 54.208 56.400 -0.363 0.000 0.760 80 E CB 3.393 33.010 29.700 -0.138 0.000 1.227 80 E HN -0.020 8.108 8.360 -0.386 0.000 0.434 81 N N 5.024 123.507 118.700 -0.361 0.000 2.714 81 N HA -0.331 4.279 4.740 -0.217 0.000 0.250 81 N C -0.424 174.844 175.510 -0.403 0.000 1.117 81 N CA 0.967 53.844 53.050 -0.289 0.000 0.719 81 N CB -0.724 37.653 38.487 -0.183 0.000 1.081 81 N HN 0.820 9.029 8.380 -0.286 0.000 0.557 82 G N -4.704 103.650 108.800 -0.743 0.000 2.198 82 G HA2 -0.431 3.324 3.960 -0.343 0.000 0.260 82 G HA3 -0.431 2.804 3.960 -1.209 0.000 0.260 82 G C -1.613 172.880 174.900 -0.678 0.000 1.025 82 G CA 0.496 45.121 45.100 -0.791 0.000 0.769 82 G HN 0.516 8.235 8.290 -0.889 0.038 0.507 83 N N -3.057 115.135 118.700 -0.846 0.000 2.284 83 N HA 0.186 4.819 4.740 -0.179 0.000 0.289 83 N C -1.467 173.916 175.510 -0.212 0.000 1.179 83 N CA -1.743 51.106 53.050 -0.335 0.000 0.774 83 N CB 2.454 40.859 38.487 -0.137 0.000 1.548 83 N HN -0.348 7.240 8.380 -1.079 0.145 0.473 84 W N 0.779 122.135 121.300 0.093 0.000 2.430 84 W HA 0.101 4.937 4.660 0.293 0.000 0.380 84 W C -0.183 176.369 176.519 0.056 0.000 1.045 84 W CA -0.678 56.713 57.345 0.077 0.000 1.547 84 W CB -0.596 28.750 29.460 -0.190 0.000 1.554 84 W HN 0.073 8.326 8.180 0.122 0.000 0.378 85 c N 0.183 119.063 118.600 0.466 0.000 2.486 85 c HA 0.862 5.835 4.570 0.536 -0.082 0.348 85 c C -0.796 173.585 174.090 0.484 0.000 1.203 85 c CA -3.478 53.110 56.329 0.431 0.000 1.911 85 c CB 3.482 46.117 42.510 0.209 0.000 2.340 85 c HN 0.037 8.530 8.230 0.438 0.000 0.511 86 G N -1.706 107.286 108.800 0.321 0.000 2.451 86 G HA2 0.468 4.289 3.960 -0.372 0.000 0.303 86 G HA3 0.468 4.361 3.960 -0.111 0.000 0.303 86 G C -2.380 172.438 174.900 -0.136 0.000 1.166 86 G CA -1.565 43.480 45.100 -0.092 0.000 0.884 86 G HN -0.049 8.426 8.290 0.308 0.000 0.514 87 I N 1.664 122.077 120.570 -0.262 0.000 2.529 87 I HA 0.043 4.160 4.170 -0.088 0.000 0.284 87 I C -0.210 175.815 176.117 -0.154 0.000 1.082 87 I CA -1.737 59.466 61.300 -0.162 0.000 1.406 87 I CB 1.638 39.540 38.000 -0.163 0.000 1.405 87 I HN -0.455 7.479 8.210 -0.461 0.000 0.548 88 K N 6.620 126.964 120.400 -0.094 0.000 2.382 88 K HA -0.128 4.140 4.320 -0.086 0.000 0.275 88 K C 1.434 177.985 176.600 -0.083 0.000 1.009 88 K CA 0.115 56.354 56.287 -0.080 0.000 0.970 88 K CB 0.024 32.492 32.500 -0.053 0.000 0.934 88 K HN 0.387 8.594 8.250 -0.071 0.000 0.479 89 N N 3.716 122.369 118.700 -0.078 0.000 2.348 89 N HA -0.351 4.339 4.740 -0.083 0.000 0.185 89 N C 1.403 176.877 175.510 -0.060 0.000 1.019 89 N CA 3.101 56.107 53.050 -0.072 0.000 0.880 89 N CB -0.273 38.176 38.487 -0.063 0.000 0.965 89 N HN 0.305 8.640 8.380 -0.075 0.000 0.437 90 S N -1.136 114.533 115.700 -0.051 0.000 2.489 90 S HA -0.088 4.361 4.470 -0.041 -0.004 0.228 90 S C 0.455 175.031 174.600 -0.039 0.000 0.995 90 S CA 1.887 60.063 58.200 -0.041 0.000 0.934 90 S CB -0.178 63.002 63.200 -0.034 0.000 0.771 90 S HN 0.114 8.348 8.310 -0.051 0.046 0.522 91 c N 1.280 119.853 118.600 -0.045 0.000 2.293 91 c HA 0.155 4.706 4.570 -0.031 0.000 0.380 91 c C -0.200 173.865 174.090 -0.042 0.000 1.343 91 c CA -0.370 55.935 56.329 -0.039 0.000 1.754 91 c CB -2.812 39.673 42.510 -0.041 0.000 2.265 91 c HN -0.090 7.916 8.230 -0.053 0.192 0.579 92 K N -0.795 119.580 120.400 -0.042 0.000 2.290 92 K HA 0.086 4.382 4.320 -0.041 0.000 0.225 92 K C -0.317 176.266 176.600 -0.029 0.000 1.060 92 K CA 0.841 57.104 56.287 -0.040 0.000 0.903 92 K CB 0.899 33.370 32.500 -0.048 0.000 1.158 92 K HN -0.678 7.442 8.250 -0.041 0.106 0.460 93 Q N -4.735 115.047 119.800 -0.029 0.000 2.565 93 Q HA 0.259 4.588 4.340 -0.018 0.000 0.294 93 Q C -0.808 175.179 176.000 -0.022 0.000 1.005 93 Q CA -1.105 54.684 55.803 -0.022 0.000 0.771 93 Q CB 2.466 31.191 28.738 -0.022 0.000 1.486 93 Q HN -0.259 7.991 8.270 -0.034 0.000 0.422 94 Q N -1.014 118.775 119.800 -0.017 0.000 2.200 94 Q HA 0.087 4.532 4.340 -0.017 -0.115 0.197 94 Q C -0.604 175.386 176.000 -0.016 0.000 0.953 94 Q CA 2.148 57.941 55.803 -0.016 0.000 0.851 94 Q CB -0.547 28.184 28.738 -0.012 0.000 0.938 94 Q HN 0.386 8.647 8.270 -0.015 0.000 0.488 95 P HA 0.077 4.488 4.420 -0.014 0.000 0.235 95 P C -1.861 175.428 177.300 -0.019 0.000 1.725 95 P CA -0.766 62.325 63.100 -0.015 0.000 0.894 95 P CB -1.900 29.794 31.700 -0.011 0.000 1.704 96 Q N 0.633 120.418 119.800 -0.024 0.000 2.324 96 Q HA -0.162 4.159 4.340 -0.032 0.000 0.257 96 Q C -0.242 175.739 176.000 -0.031 0.000 1.080 96 Q CA -0.055 55.729 55.803 -0.032 0.000 0.907 96 Q CB -0.276 28.438 28.738 -0.040 0.000 1.274 96 Q HN -0.555 7.593 8.270 -0.024 0.107 0.434 97 N N 3.230 121.912 118.700 -0.029 0.000 4.102 97 N HA -0.308 4.419 4.740 -0.023 0.000 0.315 97 N C -1.473 174.027 175.510 -0.017 0.000 2.203 97 N CA 0.545 53.580 53.050 -0.025 0.000 2.949 97 N CB 0.901 39.369 38.487 -0.032 0.000 0.308 97 N HN 0.103 8.466 8.380 -0.028 0.000 0.727 98 N N 0.761 119.453 118.700 -0.013 0.000 2.239 98 N HA -0.272 4.462 4.740 -0.009 0.000 0.225 98 N C -0.373 175.132 175.510 -0.009 0.000 1.283 98 N CA 0.843 53.888 53.050 -0.009 0.000 0.868 98 N CB 0.612 39.096 38.487 -0.006 0.000 1.098 98 N HN 0.087 8.460 8.380 -0.012 0.000 0.436 99 N N 2.159 120.855 118.700 -0.007 0.000 2.380 99 N HA -0.332 4.404 4.740 -0.008 0.000 0.292 99 N C -0.398 175.109 175.510 -0.005 0.000 1.302 99 N CA 1.305 54.351 53.050 -0.006 0.000 1.007 99 N CB -0.743 37.741 38.487 -0.005 0.000 1.408 99 N HN 0.102 8.478 8.380 -0.006 0.000 0.487 100 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 100 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 100 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 100 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 100 Q HN 0.000 8.266 8.270 -0.007 0.000 0.481