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 1xhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QcYFIPNQSL KPNEcQDLKG VSHPLNSVWK TKDcEEcTcG QDAISccNTA DATA SEQUENCE AIPTGYDTNK cQKILNKKTc TYTVVEKKDP GKTcDVTGWV L 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 Q HA 0.000 4.407 4.340 0.112 0.000 0.214 1 Q C 0.000 176.091 176.000 0.151 0.000 1.003 1 Q CA 0.000 55.870 55.803 0.112 0.000 1.022 1 Q CB 0.000 28.784 28.738 0.077 0.000 1.108 2 c N 3.022 121.739 118.600 0.195 0.000 0.168 2 c HA -0.312 4.434 4.570 0.295 0.000 0.017 2 c C -1.402 172.898 174.090 0.350 0.000 0.171 2 c CA 0.820 57.285 56.329 0.226 0.000 0.499 2 c CB -0.343 42.212 42.510 0.075 0.000 3.212 2 c HN 0.570 8.916 8.230 0.193 0.000 1.118 3 Y N -1.624 118.761 120.300 0.142 0.000 2.670 3 Y HA 0.210 4.927 4.550 0.278 0.000 0.334 3 Y C -3.124 172.936 175.900 0.267 0.000 1.185 3 Y CA -2.122 56.093 58.100 0.191 0.000 1.053 3 Y CB 1.422 39.926 38.460 0.073 0.000 1.298 3 Y HN 0.070 8.191 8.280 -0.265 0.000 0.459 4 F N -2.537 117.446 119.950 0.054 0.000 2.585 4 F HA 1.001 5.588 4.527 -0.172 -0.163 0.319 4 F C -2.096 173.745 175.800 0.069 0.000 1.165 4 F CA -2.689 55.287 58.000 -0.040 0.000 0.949 4 F CB 2.475 41.446 39.000 -0.049 0.000 1.218 4 F HN 0.044 8.421 8.300 0.129 0.000 0.453 5 I N 3.019 123.561 120.570 -0.046 0.000 2.404 5 I HA 0.438 4.457 4.170 -0.252 0.000 0.293 5 I C -1.923 174.193 176.117 -0.002 0.000 0.992 5 I CA -3.536 57.711 61.300 -0.090 0.000 1.149 5 I CB 2.046 40.058 38.000 0.021 0.000 1.315 5 I HN 0.265 8.498 8.210 0.038 0.000 0.446 6 P HA -0.047 4.428 4.420 0.090 0.000 0.265 6 P C -1.248 176.073 177.300 0.035 0.000 1.193 6 P CA -0.542 62.585 63.100 0.046 0.000 0.765 6 P CB 0.251 31.971 31.700 0.034 0.000 0.823 7 N N 3.508 122.234 118.700 0.042 0.000 2.394 7 N HA -0.393 4.369 4.740 0.036 0.000 0.277 7 N C 0.891 176.416 175.510 0.025 0.000 1.346 7 N CA 0.952 54.023 53.050 0.035 0.000 0.910 7 N CB 0.342 38.850 38.487 0.036 0.000 1.201 7 N HN -0.091 8.320 8.380 0.052 0.000 0.488 8 Q N 3.446 123.258 119.800 0.019 0.000 2.311 8 Q HA -0.096 4.252 4.340 0.012 0.000 0.203 8 Q C -0.483 175.524 176.000 0.012 0.000 0.954 8 Q CA 0.790 56.601 55.803 0.013 0.000 0.885 8 Q CB -0.158 28.584 28.738 0.007 0.000 0.963 8 Q HN -0.157 8.125 8.270 0.021 0.000 0.471 9 S N 0.547 116.256 115.700 0.014 0.000 2.537 9 S HA -0.122 4.353 4.470 0.008 0.000 0.286 9 S C 0.629 175.238 174.600 0.015 0.000 1.299 9 S CA 0.801 59.009 58.200 0.013 0.000 1.067 9 S CB 0.233 63.444 63.200 0.017 0.000 0.864 9 S HN -0.186 8.100 8.310 0.018 0.035 0.494 10 L N 1.732 122.962 121.223 0.012 0.000 2.599 10 L HA 0.025 4.373 4.340 0.013 0.000 0.230 10 L C 0.131 177.010 176.870 0.014 0.000 1.141 10 L CA 0.677 55.525 54.840 0.012 0.000 0.877 10 L CB -0.026 42.039 42.059 0.010 0.000 1.009 10 L HN 0.153 8.389 8.230 0.010 0.000 0.447 11 K N 0.707 121.117 120.400 0.016 0.000 2.281 11 K HA 0.300 4.630 4.320 0.016 0.000 0.272 11 K C -1.570 175.044 176.600 0.023 0.000 1.048 11 K CA -2.858 53.440 56.287 0.018 0.000 0.898 11 K CB 0.478 32.989 32.500 0.018 0.000 1.128 11 K HN -0.445 7.733 8.250 0.016 0.082 0.460 12 P HA 0.027 4.462 4.420 0.026 0.000 0.251 12 P C -1.439 175.879 177.300 0.030 0.000 1.624 12 P CA 0.682 63.797 63.100 0.024 0.000 0.907 12 P CB -1.754 29.958 31.700 0.019 0.000 1.867 13 N N -1.822 116.900 118.700 0.037 0.000 2.537 13 N HA 0.062 4.832 4.740 0.050 0.000 0.239 13 N C -2.145 173.401 175.510 0.059 0.000 1.402 13 N CA 0.437 53.515 53.050 0.046 0.000 1.311 13 N CB 1.861 40.370 38.487 0.037 0.000 1.386 13 N HN 0.586 8.888 8.380 0.036 0.099 0.561 14 E N -0.983 119.256 120.200 0.065 0.000 2.460 14 E HA 0.244 4.643 4.350 0.096 0.009 0.277 14 E C -2.442 174.218 176.600 0.101 0.000 1.010 14 E CA -1.205 55.242 56.400 0.078 0.000 0.838 14 E CB 4.678 34.405 29.700 0.045 0.000 1.448 14 E HN -0.600 7.795 8.360 0.059 0.000 0.462 15 c N -0.684 117.983 118.600 0.112 0.000 2.727 15 c HA 0.291 4.922 4.570 0.101 0.000 0.369 15 c C -2.375 171.722 174.090 0.013 0.000 1.067 15 c CA -0.266 56.143 56.329 0.135 0.000 1.273 15 c CB 2.202 44.904 42.510 0.321 0.000 1.778 15 c HN 0.136 8.418 8.230 0.086 0.000 0.467 16 Q N 3.451 123.246 119.800 -0.007 0.000 2.421 16 Q HA 0.490 4.719 4.340 -0.185 0.000 0.280 16 Q C -2.814 173.182 176.000 -0.006 0.000 1.085 16 Q CA -1.562 54.198 55.803 -0.072 0.000 0.807 16 Q CB 4.010 32.711 28.738 -0.062 0.000 1.405 16 Q HN 0.478 8.764 8.270 0.026 0.000 0.419 17 D N 2.555 122.953 120.400 -0.003 0.000 2.654 17 D HA 0.406 5.072 4.640 0.043 0.000 0.231 17 D C -0.847 175.477 176.300 0.039 0.000 1.239 17 D CA -0.379 53.650 54.000 0.048 0.000 0.790 17 D CB 3.725 44.593 40.800 0.112 0.000 1.480 17 D HN -0.505 7.736 8.370 -0.045 0.102 0.442 18 L N -1.751 119.496 121.223 0.040 0.000 7.212 18 L HA -0.462 3.949 4.340 0.017 -0.061 0.055 18 L C -0.085 176.791 176.870 0.010 0.000 1.466 18 L CA 1.654 56.510 54.840 0.025 0.000 1.613 18 L CB -0.755 41.327 42.059 0.038 0.000 2.769 18 L HN 0.458 8.714 8.230 0.044 0.000 1.110 19 K N 0.578 120.983 120.400 0.008 0.000 2.402 19 K HA 0.127 4.443 4.320 -0.006 0.000 0.203 19 K C 0.300 176.899 176.600 -0.003 0.000 1.077 19 K CA 0.310 56.597 56.287 -0.001 0.000 1.051 19 K CB 0.578 33.079 32.500 0.001 0.000 0.907 19 K HN 0.070 8.376 8.250 0.013 -0.048 0.554 20 G N -1.142 107.662 108.800 0.006 0.000 2.673 20 G HA2 0.218 4.180 3.960 0.005 0.000 0.208 20 G HA3 0.218 4.191 3.960 0.023 0.000 0.208 20 G C -0.186 174.715 174.900 0.002 0.000 1.128 20 G CA 0.207 45.314 45.100 0.011 0.000 0.805 20 G HN -0.274 8.025 8.290 0.015 0.000 0.526 21 V N 1.167 121.081 119.914 -0.001 0.000 2.715 21 V HA -0.014 4.115 4.120 0.015 0.000 0.299 21 V C -0.782 175.149 176.094 -0.272 0.000 1.054 21 V CA 0.690 62.949 62.300 -0.068 0.000 1.077 21 V CB 0.719 32.558 31.823 0.025 0.000 0.972 21 V HN -0.765 7.436 8.190 0.018 0.000 0.484 22 S N 4.957 120.236 115.700 -0.701 0.000 2.286 22 S HA 0.050 4.395 4.470 -0.415 -0.124 0.228 22 S C -1.665 172.614 174.600 -0.534 0.000 0.668 22 S CA 0.176 58.071 58.200 -0.507 0.000 0.856 22 S CB -0.540 62.543 63.200 -0.194 0.000 1.333 22 S HN 0.119 7.645 8.310 -1.307 0.000 0.406 23 H N 2.306 121.395 119.070 0.033 0.000 3.037 23 H HA 0.527 5.081 4.556 -0.003 0.000 0.355 23 H C -2.942 172.406 175.328 0.032 0.000 1.263 23 H CA -2.413 53.640 56.048 0.009 0.000 1.129 23 H CB 0.555 30.296 29.762 -0.035 0.000 1.861 23 H HN 0.408 8.325 8.280 -0.605 0.000 0.546 24 P HA -0.198 4.276 4.420 0.090 0.000 0.269 24 P C -0.938 176.455 177.300 0.155 0.000 1.217 24 P CA -0.168 62.999 63.100 0.113 0.000 0.783 24 P CB 0.663 32.403 31.700 0.068 0.000 0.898 25 L N 0.634 121.939 121.223 0.135 0.000 2.452 25 L HA -0.079 4.403 4.340 0.238 0.000 0.267 25 L C -0.360 176.600 176.870 0.151 0.000 1.188 25 L CA 0.804 55.743 54.840 0.166 0.000 0.821 25 L CB 1.113 43.240 42.059 0.114 0.000 1.102 25 L HN -0.098 8.201 8.230 0.102 -0.008 0.470 26 N N 2.496 121.319 118.700 0.205 0.000 2.451 26 N HA 0.035 4.839 4.740 0.107 0.000 0.308 26 N C -1.613 174.008 175.510 0.185 0.000 0.699 26 N CA 0.151 53.300 53.050 0.166 0.000 1.060 26 N CB 1.232 39.802 38.487 0.138 0.000 1.865 26 N HN 0.802 9.342 8.380 0.267 0.000 1.333 27 S N -2.567 113.313 115.700 0.300 0.000 2.682 27 S HA 0.017 4.537 4.470 0.084 0.000 0.280 27 S C -2.358 172.288 174.600 0.077 0.000 1.207 27 S CA -0.485 57.818 58.200 0.172 0.000 0.987 27 S CB 1.172 64.465 63.200 0.156 0.000 1.263 27 S HN -0.492 8.140 8.310 0.537 0.000 0.494 28 V N -2.733 117.157 119.914 -0.040 0.000 2.398 28 V HA 0.310 3.957 4.120 -0.789 0.000 0.286 28 V C -1.130 174.894 176.094 -0.116 0.000 1.026 28 V CA -0.856 61.246 62.300 -0.330 0.000 0.868 28 V CB 0.624 32.297 31.823 -0.249 0.000 0.982 28 V HN -0.046 8.153 8.190 0.014 0.000 0.443 29 W N 4.569 125.847 121.300 -0.036 0.000 2.781 29 W HA 0.521 5.160 4.660 -0.035 0.000 0.345 29 W C -2.016 174.480 176.519 -0.039 0.000 1.085 29 W CA -2.051 55.270 57.345 -0.040 0.000 1.198 29 W CB 2.285 31.712 29.460 -0.054 0.000 1.423 29 W HN -0.177 7.112 8.180 -1.486 0.000 0.532 30 K N 1.503 121.996 120.400 0.154 0.000 2.652 30 K HA 0.296 4.656 4.320 0.067 0.000 0.249 30 K C -0.484 176.169 176.600 0.089 0.000 0.986 30 K CA -0.948 55.383 56.287 0.072 0.000 0.867 30 K CB 2.615 35.113 32.500 -0.003 0.000 1.201 30 K HN -0.017 8.341 8.250 0.180 0.000 0.450 31 T N 1.423 116.036 114.554 0.097 0.000 2.788 31 T HA -0.096 4.288 4.350 0.056 0.000 0.333 31 T C 0.496 175.217 174.700 0.035 0.000 1.090 31 T CA -0.286 61.849 62.100 0.058 0.000 1.094 31 T CB 0.882 69.776 68.868 0.044 0.000 0.999 31 T HN 0.120 8.434 8.240 0.122 0.000 0.549 32 K N 2.262 122.675 120.400 0.023 0.000 2.228 32 K HA -0.133 4.197 4.320 0.016 0.000 0.202 32 K C -0.434 176.174 176.600 0.015 0.000 1.051 32 K CA 2.086 58.382 56.287 0.016 0.000 0.960 32 K CB 0.353 32.859 32.500 0.010 0.000 0.743 32 K HN 0.403 8.665 8.250 0.020 0.000 0.458 33 D N -4.135 116.274 120.400 0.015 0.000 3.937 33 D HA 0.003 4.655 4.640 0.020 0.000 0.250 33 D C -1.706 174.604 176.300 0.017 0.000 1.434 33 D CA 0.480 54.490 54.000 0.017 0.000 0.834 33 D CB -0.873 39.936 40.800 0.013 0.000 1.395 33 D HN -0.471 7.886 8.370 0.015 0.022 0.778 34 c N -1.809 116.802 118.600 0.019 0.000 3.673 34 c HA 0.284 4.862 4.570 0.014 0.000 0.493 34 c C -2.098 172.000 174.090 0.012 0.000 1.181 34 c CA 0.231 56.567 56.329 0.011 0.000 2.391 34 c CB 3.950 46.457 42.510 -0.005 0.000 3.147 34 c HN 0.315 8.559 8.230 0.023 0.000 0.434 35 E N -1.035 119.179 120.200 0.023 0.000 2.445 35 E HA 0.209 4.577 4.350 0.030 0.000 0.279 35 E C -2.422 174.208 176.600 0.051 0.000 1.018 35 E CA -0.868 55.550 56.400 0.031 0.000 0.816 35 E CB 3.591 33.303 29.700 0.020 0.000 1.356 35 E HN 0.294 8.671 8.360 0.029 0.000 0.462 36 E N 1.079 121.302 120.200 0.039 0.000 2.290 36 E HA 0.366 4.728 4.350 0.022 0.000 0.274 36 E C -2.292 174.275 176.600 -0.056 0.000 0.889 36 E CA -0.676 55.723 56.400 -0.002 0.000 0.760 36 E CB 4.323 34.005 29.700 -0.031 0.000 1.206 36 E HN -0.214 8.169 8.360 0.037 0.000 0.419 37 c N 3.312 121.809 118.600 -0.171 0.000 2.782 37 c HA 0.771 5.364 4.570 -0.232 -0.162 0.328 37 c C -1.603 172.007 174.090 -0.799 0.000 1.145 37 c CA -0.545 55.593 56.329 -0.318 0.000 1.358 37 c CB 3.864 46.408 42.510 0.056 0.000 1.841 37 c HN 0.400 8.506 8.230 -0.207 0.000 0.477 38 T N -0.430 113.768 114.554 -0.593 0.000 2.900 38 T HA 0.503 4.299 4.350 -0.924 0.000 0.295 38 T C -1.454 172.973 174.700 -0.454 0.000 1.044 38 T CA -2.036 59.689 62.100 -0.626 0.000 0.995 38 T CB 2.908 71.559 68.868 -0.362 0.000 1.072 38 T HN 0.579 8.587 8.240 -0.387 0.000 0.473 39 c N 3.175 121.523 118.600 -0.419 0.000 2.184 39 c HA 0.203 4.702 4.570 -0.119 0.000 0.328 39 c C 0.415 174.443 174.090 -0.103 0.000 1.081 39 c CA -0.117 56.106 56.329 -0.177 0.000 1.533 39 c CB -1.007 41.457 42.510 -0.077 0.000 1.905 39 c HN 0.598 8.528 8.230 -0.500 0.000 0.439 40 G N 2.506 111.260 108.800 -0.076 0.000 2.380 40 G HA2 0.115 4.039 3.960 -0.060 0.000 0.262 40 G HA3 0.115 4.058 3.960 -0.043 -0.009 0.262 40 G C -0.082 174.809 174.900 -0.015 0.000 1.243 40 G CA -0.278 44.793 45.100 -0.048 0.000 0.865 40 G HN 0.265 8.510 8.290 -0.075 0.000 0.513 41 Q N 1.276 121.070 119.800 -0.011 0.000 2.515 41 Q HA -0.308 4.039 4.340 0.011 0.000 0.215 41 Q C 0.051 176.057 176.000 0.010 0.000 0.983 41 Q CA 2.190 57.995 55.803 0.004 0.000 0.905 41 Q CB 0.152 28.891 28.738 0.002 0.000 0.961 41 Q HN 0.451 8.709 8.270 -0.020 0.000 0.503 42 D N -4.808 115.598 120.400 0.010 0.000 2.473 42 D HA 0.013 4.667 4.640 0.023 0.000 0.242 42 D C -0.940 175.385 176.300 0.042 0.000 1.106 42 D CA 0.203 54.217 54.000 0.022 0.000 0.854 42 D CB 0.702 41.512 40.800 0.016 0.000 1.192 42 D HN -0.081 8.184 8.370 0.001 0.106 0.503 43 A N -2.844 120.000 122.820 0.041 0.000 2.493 43 A HA 0.203 4.665 4.320 0.076 -0.097 0.300 43 A C -2.584 175.027 177.584 0.046 0.000 1.152 43 A CA -0.719 51.364 52.037 0.077 0.000 0.643 43 A CB 2.602 21.699 19.000 0.162 0.000 1.316 43 A HN -1.062 6.982 8.150 0.019 0.118 0.469 44 I N -2.302 118.305 120.570 0.062 0.000 2.447 44 I HA 0.363 4.636 4.170 -0.042 -0.128 0.287 44 I C -1.562 174.550 176.117 -0.008 0.000 1.023 44 I CA -0.860 60.442 61.300 0.003 0.000 1.083 44 I CB 3.518 41.529 38.000 0.018 0.000 1.245 44 I HN -0.096 8.176 8.210 0.104 0.000 0.434 45 S N 6.384 122.032 115.700 -0.086 0.000 2.433 45 S HA 0.520 5.081 4.470 -0.076 -0.137 0.310 45 S C -1.344 173.104 174.600 -0.252 0.000 1.097 45 S CA -1.325 56.798 58.200 -0.128 0.000 1.103 45 S CB 1.197 64.330 63.200 -0.111 0.000 0.992 45 S HN -0.117 8.118 8.310 -0.125 0.000 0.469 46 c N 5.850 124.184 118.600 -0.443 0.000 2.547 46 c HA 0.801 5.389 4.570 -0.246 -0.166 0.313 46 c C -0.796 173.017 174.090 -0.461 0.000 1.191 46 c CA -0.570 55.512 56.329 -0.412 0.000 1.474 46 c CB 2.964 45.275 42.510 -0.331 0.000 2.081 46 c HN 0.208 8.055 8.230 -0.638 0.000 0.476 47 c N 2.725 121.238 118.600 -0.145 0.000 2.913 47 c HA 0.720 5.338 4.570 0.081 0.000 0.322 47 c C -2.462 171.692 174.090 0.107 0.000 1.292 47 c CA -2.393 53.947 56.329 0.017 0.000 1.649 47 c CB 3.393 45.909 42.510 0.010 0.000 2.139 47 c HN 1.098 9.152 8.230 -0.102 0.114 0.475 48 N N -1.323 117.479 118.700 0.170 0.000 2.336 48 N HA 0.139 4.940 4.740 0.102 0.000 0.290 48 N C -0.475 175.137 175.510 0.170 0.000 1.058 48 N CA -0.183 52.967 53.050 0.165 0.000 0.865 48 N CB 2.125 40.760 38.487 0.246 0.000 1.581 48 N HN -0.066 8.430 8.380 0.194 0.000 0.480 49 T N 1.283 115.919 114.554 0.136 0.000 2.969 49 T HA 0.107 4.532 4.350 0.125 0.000 0.250 49 T C 0.330 175.121 174.700 0.151 0.000 1.021 49 T CA 0.705 62.880 62.100 0.124 0.000 1.003 49 T CB 0.982 69.898 68.868 0.080 0.000 1.040 49 T HN 0.100 8.403 8.240 0.106 0.000 0.492 50 A N 2.274 125.202 122.820 0.180 0.000 2.455 50 A HA -0.148 4.253 4.320 0.136 0.000 0.244 50 A C -0.498 177.254 177.584 0.281 0.000 1.099 50 A CA 0.053 52.216 52.037 0.211 0.000 0.786 50 A CB 0.418 19.545 19.000 0.212 0.000 1.051 50 A HN -0.601 7.640 8.150 0.151 0.000 0.508 51 A N 1.211 124.158 122.820 0.212 0.000 2.521 51 A HA -0.191 4.391 4.320 0.105 -0.199 0.237 51 A C -0.214 177.368 177.584 -0.002 0.000 1.087 51 A CA 0.380 52.499 52.037 0.136 0.000 0.777 51 A CB 0.537 19.626 19.000 0.149 0.000 1.035 51 A HN 0.172 8.427 8.150 0.175 0.000 0.510 52 I N -2.284 118.212 120.570 -0.123 0.000 2.404 52 I HA 0.433 3.967 4.170 -1.060 0.000 0.293 52 I C -1.810 174.134 176.117 -0.289 0.000 0.992 52 I CA -4.184 56.859 61.300 -0.428 0.000 1.149 52 I CB 1.033 38.922 38.000 -0.185 0.000 1.315 52 I HN 0.108 8.305 8.210 -0.022 0.000 0.446 53 P HA 0.203 4.705 4.420 -0.187 -0.194 0.262 53 P C -0.140 177.088 177.300 -0.120 0.000 1.199 53 P CA -0.503 62.483 63.100 -0.189 0.000 0.763 53 P CB -0.415 31.195 31.700 -0.150 0.000 0.790 54 T N 1.634 116.099 114.554 -0.148 0.000 2.870 54 T HA 0.029 4.356 4.350 -0.039 0.000 0.277 54 T C 1.019 175.663 174.700 -0.093 0.000 1.000 54 T CA -1.927 60.122 62.100 -0.085 0.000 0.982 54 T CB 2.391 71.210 68.868 -0.081 0.000 1.249 54 T HN -0.303 7.793 8.240 -0.240 0.000 0.589 55 G N -1.418 107.335 108.800 -0.078 0.000 2.216 55 G HA2 -0.398 3.513 3.960 -0.081 0.000 0.269 55 G HA3 -0.398 3.499 3.960 -0.104 0.000 0.269 55 G C -1.673 173.205 174.900 -0.036 0.000 0.981 55 G CA 1.318 46.369 45.100 -0.081 0.000 0.658 55 G HN 0.428 8.674 8.290 -0.072 0.000 0.539 56 Y N 1.595 121.820 120.300 -0.126 0.000 2.539 56 Y HA -0.111 4.378 4.550 -0.101 0.000 0.352 56 Y C -1.030 174.828 175.900 -0.070 0.000 1.004 56 Y CA -1.961 56.079 58.100 -0.100 0.000 1.278 56 Y CB -0.676 37.725 38.460 -0.098 0.000 1.136 56 Y HN -0.711 7.484 8.280 0.057 0.119 0.528 57 D N 9.378 129.568 120.400 -0.349 0.000 2.389 57 D HA -0.185 4.224 4.640 -0.385 0.000 0.263 57 D C 0.159 175.926 176.300 -0.888 0.000 1.255 57 D CA 1.030 54.757 54.000 -0.456 0.000 0.914 57 D CB 0.676 41.366 40.800 -0.184 0.000 1.116 57 D HN 0.019 8.355 8.370 -0.057 0.000 0.502 58 T N 1.213 115.260 114.554 -0.846 0.000 3.826 58 T HA -0.162 3.552 4.350 -1.060 0.000 0.239 58 T C -0.529 174.015 174.700 -0.261 0.000 1.007 58 T CA 0.425 62.120 62.100 -0.675 0.000 1.171 58 T CB -0.797 67.853 68.868 -0.363 0.000 1.153 58 T HN 0.075 7.949 8.240 -0.610 0.000 0.854 59 N N 5.577 124.193 118.700 -0.139 0.000 2.414 59 N HA -0.054 4.653 4.740 -0.054 0.000 0.189 59 N C 0.069 175.599 175.510 0.033 0.000 1.039 59 N CA 1.621 54.654 53.050 -0.028 0.000 0.889 59 N CB 1.274 39.764 38.487 0.005 0.000 1.085 59 N HN 0.401 8.676 8.380 -0.129 0.028 0.442 60 K N -0.051 120.411 120.400 0.104 0.000 3.520 60 K HA 0.171 4.536 4.320 0.075 0.000 0.163 60 K C -2.033 174.634 176.600 0.112 0.000 1.113 60 K CA 0.116 56.456 56.287 0.088 0.000 0.736 60 K CB -0.138 32.390 32.500 0.048 0.000 0.884 60 K HN -0.080 8.272 8.250 0.169 0.000 0.492 61 c N -1.723 116.989 118.600 0.187 0.000 3.028 61 c HA 0.433 5.026 4.570 0.038 0.000 0.338 61 c C -1.210 172.900 174.090 0.034 0.000 1.366 61 c CA -1.186 55.188 56.329 0.076 0.000 1.610 61 c CB 3.312 45.804 42.510 -0.029 0.000 2.063 61 c HN -0.034 8.382 8.230 0.310 0.000 0.463 62 Q N -0.079 119.692 119.800 -0.048 0.000 2.423 62 Q HA 0.268 4.608 4.340 -0.001 0.000 0.278 62 Q C -1.612 174.351 176.000 -0.061 0.000 1.097 62 Q CA -0.810 54.974 55.803 -0.030 0.000 0.809 62 Q CB 4.721 33.456 28.738 -0.006 0.000 1.391 62 Q HN 0.819 9.043 8.270 -0.076 0.000 0.428 63 K N 0.979 121.376 120.400 -0.005 0.000 2.182 63 K HA 0.444 4.928 4.320 0.054 -0.132 0.262 63 K C -0.785 175.895 176.600 0.133 0.000 0.957 63 K CA -0.590 55.749 56.287 0.087 0.000 0.842 63 K CB 1.618 34.218 32.500 0.166 0.000 1.099 63 K HN 0.141 8.394 8.250 0.006 0.000 0.438 64 I N 3.038 123.682 120.570 0.123 0.000 2.569 64 I HA 0.141 4.339 4.170 0.047 0.000 0.290 64 I C -2.264 173.759 176.117 -0.155 0.000 1.088 64 I CA -1.002 60.313 61.300 0.025 0.000 1.047 64 I CB 4.786 42.807 38.000 0.035 0.000 1.237 64 I HN 0.720 8.918 8.210 0.158 0.108 0.421 65 L N 6.709 127.750 121.223 -0.303 0.000 2.260 65 L HA 0.300 4.302 4.340 -0.764 -0.121 0.289 65 L C -1.637 175.107 176.870 -0.210 0.000 1.057 65 L CA -1.040 53.490 54.840 -0.516 0.000 0.811 65 L CB 1.383 43.100 42.059 -0.569 0.000 1.184 65 L HN 0.466 8.600 8.230 -0.161 0.000 0.429 66 N N 6.434 125.035 118.700 -0.165 0.000 2.402 66 N HA 0.002 4.706 4.740 -0.060 0.000 0.259 66 N C 0.164 175.624 175.510 -0.084 0.000 1.167 66 N CA 0.212 53.210 53.050 -0.086 0.000 0.949 66 N CB 0.743 39.194 38.487 -0.061 0.000 1.212 66 N HN 0.546 8.720 8.380 -0.192 0.091 0.493 67 K N 3.727 124.087 120.400 -0.066 0.000 2.504 67 K HA -0.145 4.143 4.320 -0.053 0.000 0.195 67 K C 0.400 176.962 176.600 -0.063 0.000 1.036 67 K CA 1.812 58.066 56.287 -0.055 0.000 0.984 67 K CB -0.434 32.047 32.500 -0.031 0.000 0.788 67 K HN -0.080 8.137 8.250 -0.055 0.000 0.488 68 K N -1.456 118.902 120.400 -0.069 0.000 2.032 68 K HA -0.178 4.096 4.320 -0.076 0.000 0.209 68 K C 0.556 177.122 176.600 -0.057 0.000 1.048 68 K CA 2.398 58.645 56.287 -0.067 0.000 0.927 68 K CB 0.037 32.501 32.500 -0.060 0.000 0.712 68 K HN -0.122 8.094 8.250 -0.067 -0.007 0.441 69 T N -5.460 109.060 114.554 -0.056 0.000 3.393 69 T HA 0.112 4.433 4.350 -0.048 0.000 0.298 69 T C -1.098 173.566 174.700 -0.060 0.000 1.004 69 T CA -0.819 61.249 62.100 -0.054 0.000 0.956 69 T CB 0.196 69.032 68.868 -0.053 0.000 1.182 69 T HN -0.502 7.845 8.240 -0.060 -0.143 0.497 70 c N 0.560 119.124 118.600 -0.060 0.000 3.165 70 c HA -0.282 4.250 4.570 -0.063 0.000 0.279 70 c C -0.609 173.434 174.090 -0.078 0.000 1.188 70 c CA 0.778 57.071 56.329 -0.061 0.000 2.448 70 c CB -3.059 39.425 42.510 -0.043 0.000 1.516 70 c HN -0.031 8.049 8.230 -0.058 0.115 0.491 71 T N -0.969 113.528 114.554 -0.096 0.000 2.816 71 T HA 0.168 4.449 4.350 -0.115 0.000 0.299 71 T C -2.695 171.955 174.700 -0.084 0.000 1.230 71 T CA -1.905 60.135 62.100 -0.101 0.000 1.007 71 T CB 2.286 71.091 68.868 -0.105 0.000 1.289 71 T HN 0.052 8.229 8.240 -0.105 0.000 0.508 72 Y N 1.888 122.143 120.300 -0.075 0.000 2.331 72 Y HA 0.211 4.791 4.550 0.050 0.000 0.338 72 Y C -0.197 175.762 175.900 0.098 0.000 0.976 72 Y CA -0.096 58.033 58.100 0.048 0.000 1.137 72 Y CB 2.547 41.095 38.460 0.147 0.000 1.172 72 Y HN 0.296 8.575 8.280 -0.002 0.000 0.478 73 T N 1.634 116.318 114.554 0.216 0.000 2.927 73 T HA 0.462 4.928 4.350 0.193 0.000 0.286 73 T C -1.778 173.010 174.700 0.148 0.000 1.040 73 T CA -2.789 59.408 62.100 0.163 0.000 1.010 73 T CB 2.915 71.823 68.868 0.068 0.000 1.177 73 T HN 1.059 9.246 8.240 0.086 0.104 0.546 74 V N 1.238 121.190 119.914 0.063 0.000 2.610 74 V HA 0.625 4.905 4.120 -0.023 -0.173 0.298 74 V C -0.842 175.228 176.094 -0.041 0.000 1.067 74 V CA -1.143 61.138 62.300 -0.032 0.000 0.894 74 V CB 2.447 34.175 31.823 -0.159 0.000 1.015 74 V HN 0.521 8.749 8.190 0.063 0.000 0.432 75 V N 2.721 122.615 119.914 -0.033 0.000 3.193 75 V HA 0.733 4.986 4.120 -0.013 -0.140 0.320 75 V C -0.853 175.227 176.094 -0.024 0.000 1.112 75 V CA -3.902 58.387 62.300 -0.018 0.000 1.026 75 V CB 2.235 34.058 31.823 -0.001 0.000 1.128 75 V HN -0.010 8.163 8.190 -0.028 0.000 0.452 76 E N -1.387 118.808 120.200 -0.008 0.000 2.202 76 E HA 0.333 4.685 4.350 0.002 0.000 0.272 76 E C 1.352 177.956 176.600 0.006 0.000 0.951 76 E CA -1.766 54.636 56.400 0.002 0.000 0.813 76 E CB 2.023 31.729 29.700 0.009 0.000 1.151 76 E HN -0.497 7.862 8.360 -0.003 0.000 0.398 77 K N 2.781 123.188 120.400 0.011 0.000 2.152 77 K HA -0.312 4.012 4.320 0.007 0.000 0.206 77 K C 0.606 177.210 176.600 0.007 0.000 1.048 77 K CA 2.966 59.258 56.287 0.009 0.000 0.933 77 K CB -0.126 32.381 32.500 0.012 0.000 0.721 77 K HN 0.245 8.505 8.250 0.017 0.000 0.447 78 K N -6.053 114.352 120.400 0.008 0.000 2.493 78 K HA 0.149 4.472 4.320 0.005 0.000 0.207 78 K C -1.089 175.515 176.600 0.006 0.000 1.033 78 K CA -0.812 55.479 56.287 0.007 0.000 1.161 78 K CB -0.396 32.108 32.500 0.008 0.000 0.873 78 K HN -0.347 7.893 8.250 0.011 0.017 0.491 79 D N -1.294 119.109 120.400 0.005 0.000 2.934 79 D HA 0.207 4.850 4.640 0.004 0.000 0.249 79 D C -1.827 174.475 176.300 0.004 0.000 1.293 79 D CA -1.454 52.549 54.000 0.005 0.000 0.812 79 D CB 0.915 41.719 40.800 0.006 0.000 1.439 79 D HN -0.250 7.925 8.370 0.005 0.199 0.555 80 P HA 0.082 4.503 4.420 0.003 0.000 0.279 80 P C -0.857 176.445 177.300 0.004 0.000 1.451 80 P CA 0.178 63.279 63.100 0.002 0.000 0.783 80 P CB -0.807 30.893 31.700 -0.001 0.000 1.490 81 G N -2.267 106.536 108.800 0.005 0.000 2.613 81 G HA2 0.096 4.060 3.960 0.007 0.000 0.208 81 G HA3 0.096 4.059 3.960 0.005 0.000 0.208 81 G C -0.965 173.939 174.900 0.008 0.000 1.318 81 G CA 0.258 45.361 45.100 0.006 0.000 0.559 81 G HN -0.136 8.153 8.290 0.005 0.003 1.015 82 K N 1.975 122.380 120.400 0.008 0.000 2.218 82 K HA 0.169 4.496 4.320 0.011 0.000 0.276 82 K C -0.277 176.328 176.600 0.008 0.000 1.022 82 K CA -0.640 55.653 56.287 0.009 0.000 0.946 82 K CB 0.466 32.971 32.500 0.009 0.000 1.000 82 K HN 0.077 8.750 8.250 0.007 -0.419 0.468 83 T N 3.290 117.852 114.554 0.012 0.000 2.913 83 T HA 0.111 4.627 4.350 0.002 -0.164 0.297 83 T C 0.365 175.064 174.700 -0.002 0.000 1.029 83 T CA 1.121 63.225 62.100 0.008 0.000 1.104 83 T CB 0.538 69.420 68.868 0.024 0.000 0.964 83 T HN 0.025 8.275 8.240 0.016 0.000 0.532 84 c N 5.502 124.086 118.600 -0.026 0.000 2.749 84 c HA -0.232 4.482 4.570 0.002 -0.143 0.296 84 c C -0.726 173.356 174.090 -0.013 0.000 2.037 84 c CA -0.096 56.219 56.329 -0.023 0.000 1.942 84 c CB 0.931 43.404 42.510 -0.063 0.000 1.929 84 c HN 0.428 8.512 8.230 -0.043 0.120 0.552 85 D N 1.267 121.682 120.400 0.025 0.000 2.351 85 D HA -0.023 4.633 4.640 0.027 0.000 0.251 85 D C -1.129 175.190 176.300 0.032 0.000 1.137 85 D CA 0.801 54.831 54.000 0.051 0.000 0.879 85 D CB 0.084 40.946 40.800 0.104 0.000 1.181 85 D HN 0.160 8.566 8.370 0.060 0.000 0.448 86 V N 2.041 121.948 119.914 -0.011 0.000 3.141 86 V HA 0.206 4.288 4.120 -0.064 0.000 0.312 86 V C -0.570 175.444 176.094 -0.133 0.000 1.157 86 V CA -1.384 60.870 62.300 -0.077 0.000 1.041 86 V CB 3.429 35.206 31.823 -0.078 0.000 1.071 86 V HN 0.103 8.288 8.190 -0.009 0.000 0.441 87 T N 0.447 114.833 114.554 -0.280 0.000 3.434 87 T HA 0.164 4.382 4.350 -0.220 0.000 0.279 87 T C -0.313 174.026 174.700 -0.602 0.000 0.955 87 T CA 0.134 62.048 62.100 -0.310 0.000 1.048 87 T CB 1.061 69.807 68.868 -0.204 0.000 1.186 87 T HN 0.426 8.442 8.240 -0.373 0.000 0.485 88 G N -0.020 108.212 108.800 -0.948 0.000 2.435 88 G HA2 0.170 2.445 3.960 -2.808 0.000 0.296 88 G HA3 0.170 3.649 3.960 -0.803 0.000 0.296 88 G C -3.244 170.714 174.900 -1.571 0.000 1.240 88 G CA 0.623 44.781 45.100 -1.571 0.000 0.872 88 G HN -0.681 7.148 8.290 -0.768 0.000 0.480 89 W N -1.478 119.814 121.300 -0.014 0.000 3.372 89 W HA 0.449 5.194 4.660 -0.076 -0.131 0.315 89 W C -1.510 174.992 176.519 -0.028 0.000 1.223 89 W CA -0.543 56.778 57.345 -0.041 0.000 1.202 89 W CB 3.405 32.851 29.460 -0.024 0.000 1.367 89 W HN -0.112 8.108 8.180 0.067 0.000 0.531 90 V N 0.998 121.004 119.914 0.153 0.000 2.876 90 V HA 0.354 4.545 4.120 0.118 0.000 0.312 90 V C -0.493 175.649 176.094 0.080 0.000 1.085 90 V CA -1.755 60.603 62.300 0.097 0.000 0.945 90 V CB 3.334 35.181 31.823 0.040 0.000 1.017 90 V HN 0.216 8.467 8.190 0.101 0.000 0.428 91 L N 0.000 121.267 121.223 0.074 0.000 2.949 91 L HA 0.000 4.386 4.340 0.076 0.000 0.249 91 L CA 0.000 54.879 54.840 0.064 0.000 0.813 91 L CB 0.000 42.091 42.059 0.053 0.000 0.961 91 L HN 0.000 8.274 8.230 0.074 0.000 0.502