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 2npr_1_A DATA FIRST_RESID 1 DATA SEQUENCE TMSSEHTcID TNVPDNAAcY RYLDGTEEWR cLLTFKEEGG KcVPASNVTc DATA SEQUENCE KDNNGGcAPE AEcKMTDSNK IVcKcTKEGS EPLFEGVFcS 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 T HA 0.000 4.325 4.350 -0.041 0.000 0.228 1 T C 0.000 174.678 174.700 -0.037 0.000 1.109 1 T CA 0.000 62.069 62.100 -0.053 0.000 1.349 1 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 2 M N -0.322 119.263 119.600 -0.025 0.000 3.546 2 M HA -0.500 3.973 4.480 -0.011 0.000 0.131 2 M C -0.984 175.306 176.300 -0.017 0.000 0.696 2 M CA 2.297 57.589 55.300 -0.014 0.000 0.638 2 M CB -0.295 32.302 32.600 -0.004 0.000 1.767 2 M HN -0.008 8.267 8.290 -0.025 0.000 0.251 3 S N -3.964 111.723 115.700 -0.021 0.000 2.786 3 S HA 0.035 4.491 4.470 -0.024 0.000 0.269 3 S C -0.015 174.560 174.600 -0.042 0.000 1.040 3 S CA 0.189 58.376 58.200 -0.022 0.000 1.099 3 S CB 2.517 65.716 63.200 -0.003 0.000 0.936 3 S HN 0.173 8.417 8.310 -0.023 0.052 0.450 4 S N -1.303 114.370 115.700 -0.045 0.000 4.066 4 S HA -0.018 4.334 4.470 -0.198 0.000 0.088 4 S C -0.640 173.941 174.600 -0.031 0.000 0.858 4 S CA 1.277 59.421 58.200 -0.092 0.000 0.838 4 S CB 0.190 63.371 63.200 -0.031 0.000 0.964 4 S HN -0.384 7.912 8.310 -0.023 0.000 0.735 5 E N 1.595 121.783 120.200 -0.021 0.000 2.268 5 E HA -0.249 4.188 4.350 0.145 0.000 0.195 5 E C -0.102 176.511 176.600 0.023 0.000 0.995 5 E CA 1.449 57.888 56.400 0.065 0.000 0.836 5 E CB 0.316 30.046 29.700 0.049 0.000 0.763 5 E HN -0.290 8.043 8.360 -0.045 0.000 0.491 6 H N -5.375 113.583 119.070 -0.187 0.000 3.179 6 H HA -0.309 4.088 4.556 -0.265 0.000 0.250 6 H C -1.272 173.666 175.328 -0.650 0.000 1.142 6 H CA 1.291 57.095 56.048 -0.407 0.000 1.165 6 H CB -1.111 28.354 29.762 -0.494 0.000 1.253 6 H HN -0.519 7.583 8.280 -0.230 0.040 0.325 7 T N -1.360 113.023 114.554 -0.285 0.000 2.889 7 T HA 0.027 4.263 4.350 -0.280 -0.054 0.291 7 T C -0.209 174.448 174.700 -0.071 0.000 0.995 7 T CA 0.425 62.423 62.100 -0.169 0.000 1.092 7 T CB 1.262 70.145 68.868 0.025 0.000 0.954 7 T HN -0.261 7.810 8.240 -0.151 0.078 0.506 8 c N 6.495 125.093 118.600 -0.003 0.000 2.740 8 c HA -0.092 4.506 4.570 0.047 0.000 0.399 8 c C 0.871 174.967 174.090 0.011 0.000 1.257 8 c CA -0.900 55.455 56.329 0.043 0.000 1.844 8 c CB 0.483 43.066 42.510 0.122 0.000 2.682 8 c HN 0.162 8.433 8.230 0.023 -0.027 0.661 9 I N -5.363 115.211 120.570 0.006 0.000 3.708 9 I HA 0.067 4.228 4.170 -0.016 0.000 0.302 9 I C -0.710 175.395 176.117 -0.019 0.000 1.255 9 I CA 1.332 62.625 61.300 -0.011 0.000 1.362 9 I CB 0.714 38.706 38.000 -0.013 0.000 1.100 9 I HN 0.231 8.453 8.210 0.020 0.000 0.434 10 D N -3.364 117.020 120.400 -0.025 0.000 3.710 10 D HA 0.014 4.621 4.640 -0.055 0.000 0.274 10 D C -0.667 175.575 176.300 -0.098 0.000 1.572 10 D CA -0.279 53.689 54.000 -0.054 0.000 0.782 10 D CB -1.113 39.661 40.800 -0.045 0.000 1.393 10 D HN -0.375 7.988 8.370 -0.012 0.000 0.671 11 T N -1.029 113.456 114.554 -0.115 0.000 2.833 11 T HA -0.048 4.129 4.350 -0.288 0.000 0.292 11 T C -0.455 173.970 174.700 -0.460 0.000 1.031 11 T CA -0.147 61.778 62.100 -0.292 0.000 0.937 11 T CB 1.724 70.485 68.868 -0.178 0.000 1.256 11 T HN -0.441 7.766 8.240 -0.055 0.000 0.551 12 N N 1.320 119.457 118.700 -0.937 0.000 2.405 12 N HA -0.104 4.351 4.740 -0.475 0.000 0.260 12 N C -1.417 173.751 175.510 -0.570 0.000 1.152 12 N CA 0.647 53.211 53.050 -0.809 0.000 0.948 12 N CB -0.305 37.498 38.487 -1.140 0.000 1.111 12 N HN 0.103 7.598 8.380 -1.475 0.000 0.485 13 V N 5.772 125.548 119.914 -0.230 0.000 2.383 13 V HA 0.273 4.431 4.120 0.063 0.000 0.264 13 V C -2.054 174.027 176.094 -0.020 0.000 1.001 13 V CA -3.210 59.066 62.300 -0.040 0.000 0.828 13 V CB 0.098 31.913 31.823 -0.015 0.000 1.069 13 V HN -0.122 7.942 8.190 -0.211 0.000 0.451 14 P HA 0.068 4.494 4.420 0.010 0.000 0.269 14 P C -1.418 175.897 177.300 0.024 0.000 1.217 14 P CA -0.402 62.722 63.100 0.040 0.000 0.783 14 P CB 0.770 32.538 31.700 0.114 0.000 0.898 15 D N 0.165 120.563 120.400 -0.004 0.000 2.354 15 D HA -0.193 4.397 4.640 -0.085 0.000 0.238 15 D C 0.200 176.381 176.300 -0.197 0.000 1.250 15 D CA 1.185 55.135 54.000 -0.083 0.000 0.911 15 D CB 0.406 41.159 40.800 -0.078 0.000 1.163 15 D HN 0.065 8.443 8.370 0.015 0.000 0.456 16 N N -4.169 114.349 118.700 -0.304 0.000 2.741 16 N HA -0.397 4.087 4.740 -0.427 0.000 0.250 16 N C -1.818 173.500 175.510 -0.321 0.000 1.115 16 N CA 1.391 54.119 53.050 -0.538 0.000 0.724 16 N CB -1.741 35.926 38.487 -1.366 0.000 1.090 16 N HN 0.329 8.571 8.380 -0.229 0.000 0.558 17 A N -3.496 119.244 122.820 -0.133 0.000 2.593 17 A HA 0.227 4.660 4.320 0.034 -0.093 0.290 17 A C -2.691 174.864 177.584 -0.049 0.000 1.126 17 A CA -1.164 50.872 52.037 -0.002 0.000 0.695 17 A CB 3.571 22.639 19.000 0.114 0.000 1.290 17 A HN -0.601 7.441 8.150 -0.140 0.024 0.414 18 A N -0.973 121.843 122.820 -0.006 0.000 2.343 18 A HA 0.478 4.678 4.320 -0.200 0.000 0.316 18 A C -2.075 175.560 177.584 0.084 0.000 1.104 18 A CA -1.656 50.327 52.037 -0.090 0.000 0.768 18 A CB 2.496 21.374 19.000 -0.203 0.000 1.213 18 A HN 0.833 8.890 8.150 0.075 0.137 0.456 19 c N 4.702 123.364 118.600 0.104 0.000 2.493 19 c HA 0.790 5.580 4.570 0.182 -0.110 0.326 19 c C -1.506 172.731 174.090 0.245 0.000 1.200 19 c CA -1.616 54.824 56.329 0.184 0.000 1.739 19 c CB 1.769 44.400 42.510 0.201 0.000 2.300 19 c HN 0.436 8.690 8.230 0.039 0.000 0.500 20 Y N 6.054 126.298 120.300 -0.093 0.000 2.441 20 Y HA 0.090 4.648 4.550 0.013 0.000 0.334 20 Y C -2.525 173.331 175.900 -0.072 0.000 1.061 20 Y CA 0.035 58.057 58.100 -0.130 0.000 1.032 20 Y CB 4.518 42.707 38.460 -0.452 0.000 1.266 20 Y HN 1.061 9.274 8.280 0.064 0.106 0.441 21 R N 5.859 126.219 120.500 -0.234 0.000 2.404 21 R HA 0.272 4.733 4.340 0.083 -0.071 0.291 21 R C -1.638 174.698 176.300 0.060 0.000 1.025 21 R CA -1.362 54.727 56.100 -0.017 0.000 0.991 21 R CB 2.829 33.120 30.300 -0.016 0.000 1.053 21 R HN 0.879 8.752 8.270 -0.484 0.107 0.479 22 Y N 4.504 124.845 120.300 0.069 0.000 2.240 22 Y HA -0.110 4.529 4.550 0.148 0.000 0.341 22 Y C 1.304 177.293 175.900 0.148 0.000 1.326 22 Y CA 0.454 58.627 58.100 0.121 0.000 1.569 22 Y CB 1.432 39.961 38.460 0.116 0.000 1.426 22 Y HN -0.315 8.155 8.280 0.316 0.000 0.587 23 L N 0.910 122.183 121.223 0.085 0.000 2.291 23 L HA -0.172 4.351 4.340 0.306 0.000 0.214 23 L C 0.153 177.161 176.870 0.230 0.000 1.120 23 L CA 2.385 57.339 54.840 0.190 0.000 0.799 23 L CB -0.284 41.814 42.059 0.066 0.000 0.925 23 L HN 0.367 8.385 8.230 -0.353 0.000 0.446 24 D N -2.919 117.673 120.400 0.320 0.000 2.352 24 D HA 0.014 4.746 4.640 0.153 0.000 0.232 24 D C 1.207 177.594 176.300 0.145 0.000 1.055 24 D CA -0.033 54.085 54.000 0.197 0.000 0.891 24 D CB -0.666 40.242 40.800 0.179 0.000 0.897 24 D HN 0.007 8.676 8.370 0.546 0.029 0.529 25 G N -1.612 107.281 108.800 0.155 0.000 2.176 25 G HA2 -0.286 3.725 3.960 0.085 0.000 0.253 25 G HA3 -0.286 3.721 3.960 0.079 0.000 0.253 25 G C -0.135 174.835 174.900 0.117 0.000 0.979 25 G CA 0.369 45.532 45.100 0.104 0.000 0.641 25 G HN -0.523 7.780 8.290 0.197 0.105 0.530 26 T N -4.740 109.906 114.554 0.153 0.000 2.681 26 T HA -0.111 4.311 4.350 0.119 0.000 0.333 26 T C -0.852 173.949 174.700 0.169 0.000 1.049 26 T CA -0.498 61.686 62.100 0.140 0.000 1.002 26 T CB 0.815 69.748 68.868 0.107 0.000 1.161 26 T HN -0.419 7.867 8.240 0.193 0.070 0.519 27 E N -1.241 119.079 120.200 0.199 0.000 2.321 27 E HA 0.208 4.685 4.350 0.212 0.000 0.278 27 E C -2.195 174.533 176.600 0.214 0.000 0.902 27 E CA -0.460 56.119 56.400 0.298 0.000 0.758 27 E CB 3.478 33.428 29.700 0.416 0.000 1.213 27 E HN 0.090 8.555 8.360 0.174 0.000 0.426 28 E N 3.618 123.853 120.200 0.058 0.000 2.292 28 E HA 0.361 3.789 4.350 -1.536 0.000 0.272 28 E C -1.864 174.689 176.600 -0.079 0.000 0.881 28 E CA -1.593 54.495 56.400 -0.520 0.000 0.754 28 E CB 3.904 33.389 29.700 -0.359 0.000 1.201 28 E HN 0.029 8.476 8.360 0.145 0.000 0.425 29 W N 1.616 122.918 121.300 0.004 0.000 2.471 29 W HA 0.379 5.039 4.660 0.000 0.000 0.318 29 W C -1.178 175.365 176.519 0.040 0.000 1.034 29 W CA -1.992 55.361 57.345 0.013 0.000 1.224 29 W CB 1.595 31.069 29.460 0.022 0.000 1.335 29 W HN 0.090 7.109 8.180 -1.933 0.000 0.452 30 R N 2.725 123.311 120.500 0.145 0.000 2.828 30 R HA 0.404 4.802 4.340 0.098 0.000 0.264 30 R C -1.152 175.252 176.300 0.173 0.000 1.022 30 R CA -1.988 54.191 56.100 0.131 0.000 1.021 30 R CB 3.894 34.278 30.300 0.140 0.000 1.163 30 R HN 1.150 9.391 8.270 0.156 0.123 0.494 31 c N -1.642 117.067 118.600 0.181 0.000 2.401 31 c HA 0.135 4.822 4.570 0.195 0.000 0.356 31 c C -0.066 174.133 174.090 0.182 0.000 1.192 31 c CA -0.461 55.995 56.329 0.212 0.000 2.028 31 c CB 1.848 44.531 42.510 0.288 0.000 2.344 31 c HN 0.302 8.631 8.230 0.165 0.000 0.525 32 L N 0.116 121.432 121.223 0.155 0.000 2.367 32 L HA -0.065 4.343 4.340 0.113 0.000 0.215 32 L C 1.680 178.641 176.870 0.151 0.000 1.197 32 L CA 0.098 55.009 54.840 0.119 0.000 0.836 32 L CB 0.512 42.594 42.059 0.039 0.000 1.242 32 L HN -0.084 8.229 8.230 0.139 0.000 0.553 33 L N -2.198 119.097 121.223 0.121 0.000 2.313 33 L HA -0.002 4.554 4.340 0.105 -0.153 0.214 33 L C 0.571 177.512 176.870 0.119 0.000 1.119 33 L CA 2.087 56.991 54.840 0.107 0.000 0.809 33 L CB -1.104 41.004 42.059 0.082 0.000 0.933 33 L HN 0.416 8.706 8.230 0.101 0.000 0.449 34 T N -4.551 110.094 114.554 0.152 0.000 3.105 34 T HA -0.034 4.393 4.350 0.129 0.000 0.253 34 T C -1.352 173.541 174.700 0.323 0.000 1.047 34 T CA 0.250 62.458 62.100 0.181 0.000 0.944 34 T CB -0.420 68.542 68.868 0.155 0.000 1.016 34 T HN -0.237 8.055 8.240 0.145 0.035 0.544 35 F N 1.903 121.873 119.950 0.033 0.000 2.540 35 F HA 0.556 5.312 4.527 0.029 -0.211 0.317 35 F C -1.214 174.610 175.800 0.041 0.000 1.104 35 F CA -1.376 56.645 58.000 0.034 0.000 0.913 35 F CB 4.345 43.366 39.000 0.035 0.000 1.170 35 F HN -0.804 7.509 8.300 0.315 0.176 0.450 36 K N 3.492 123.814 120.400 -0.130 0.000 2.426 36 K HA 0.349 4.690 4.320 0.034 0.000 0.254 36 K C -1.516 175.035 176.600 -0.081 0.000 0.936 36 K CA -1.386 54.871 56.287 -0.050 0.000 0.801 36 K CB 3.661 36.123 32.500 -0.062 0.000 1.139 36 K HN 0.945 8.830 8.250 -0.426 0.110 0.424 37 E N 6.012 126.223 120.200 0.018 0.000 2.130 37 E HA 0.248 4.733 4.350 0.008 -0.130 0.284 37 E C -0.824 175.792 176.600 0.026 0.000 1.018 37 E CA -0.198 56.227 56.400 0.040 0.000 0.817 37 E CB 1.099 30.877 29.700 0.130 0.000 1.078 37 E HN 0.542 8.936 8.360 0.056 0.000 0.396 38 E N 6.979 127.181 120.200 0.003 0.000 2.325 38 E HA 0.176 4.537 4.350 0.019 0.000 0.248 38 E C -0.649 175.960 176.600 0.014 0.000 0.912 38 E CA -0.333 56.071 56.400 0.006 0.000 0.782 38 E CB 0.904 30.593 29.700 -0.018 0.000 1.264 38 E HN 0.837 9.186 8.360 -0.018 0.000 0.417 39 G N 5.190 114.010 108.800 0.034 0.000 2.131 39 G HA2 -0.280 3.702 3.960 0.036 0.000 0.201 39 G HA3 -0.280 3.693 3.960 0.021 0.000 0.201 39 G C 0.214 175.143 174.900 0.048 0.000 1.000 39 G CA -0.320 44.801 45.100 0.034 0.000 0.680 39 G HN 0.507 8.825 8.290 0.046 0.000 0.514 40 G N -2.139 106.708 108.800 0.078 0.000 2.195 40 G HA2 -0.288 3.763 3.960 0.150 0.000 0.246 40 G HA3 -0.288 3.713 3.960 0.067 0.000 0.246 40 G C -0.750 174.195 174.900 0.075 0.000 0.984 40 G CA -0.291 44.865 45.100 0.093 0.000 0.633 40 G HN 0.091 8.435 8.290 0.089 0.000 0.525 41 K N -2.699 117.733 120.400 0.053 0.000 2.259 41 K HA 0.331 4.687 4.320 0.061 0.000 0.249 41 K C -2.367 174.242 176.600 0.015 0.000 0.942 41 K CA -1.839 54.472 56.287 0.041 0.000 0.816 41 K CB 2.390 34.898 32.500 0.013 0.000 1.155 41 K HN -0.527 7.659 8.250 0.043 0.089 0.428 42 c N 2.237 120.849 118.600 0.021 0.000 2.411 42 c HA 0.873 5.508 4.570 -0.160 -0.162 0.330 42 c C -1.162 172.513 174.090 -0.691 0.000 1.224 42 c CA -1.819 54.416 56.329 -0.157 0.000 1.770 42 c CB 0.821 43.466 42.510 0.225 0.000 2.297 42 c HN 0.493 8.782 8.230 0.098 0.000 0.507 43 V N 1.615 120.911 119.914 -1.031 0.000 3.160 43 V HA 0.693 4.115 4.120 -1.163 0.000 0.310 43 V C -3.418 172.018 176.094 -1.096 0.000 1.181 43 V CA -4.369 57.279 62.300 -1.087 0.000 1.047 43 V CB 1.784 33.363 31.823 -0.407 0.000 1.068 43 V HN 0.870 8.525 8.190 -0.723 0.101 0.441 44 P HA 0.239 4.972 4.420 0.143 -0.227 0.265 44 P C -0.802 176.444 177.300 -0.090 0.000 1.193 44 P CA 0.035 63.088 63.100 -0.078 0.000 0.765 44 P CB 0.030 31.770 31.700 0.068 0.000 0.823 45 A N 5.471 128.287 122.820 -0.008 0.000 1.908 45 A HA -0.146 4.147 4.320 -0.044 0.000 0.217 45 A C 0.639 178.226 177.584 0.006 0.000 1.378 45 A CA 1.333 53.363 52.037 -0.011 0.000 0.613 45 A CB 1.012 20.026 19.000 0.023 0.000 1.053 45 A HN 0.499 8.586 8.150 0.068 0.103 0.484 46 S N -3.044 112.672 115.700 0.026 0.000 1.637 46 S HA -0.456 4.032 4.470 0.029 0.000 0.232 46 S C 0.660 175.269 174.600 0.014 0.000 0.808 46 S CA 2.340 60.554 58.200 0.023 0.000 1.437 46 S CB -1.908 61.303 63.200 0.019 0.000 1.838 46 S HN 0.271 8.606 8.310 0.041 0.000 0.525 47 N N 1.741 120.444 118.700 0.006 0.000 2.463 47 N HA 0.065 4.809 4.740 0.006 0.000 0.181 47 N C -0.774 174.739 175.510 0.005 0.000 1.078 47 N CA 0.970 54.023 53.050 0.004 0.000 0.902 47 N CB 0.574 39.060 38.487 -0.002 0.000 0.970 47 N HN 0.302 8.600 8.380 0.001 0.082 0.451 48 V N 0.847 120.765 119.914 0.007 0.000 2.455 48 V HA -0.005 4.118 4.120 0.006 0.000 0.273 48 V C -0.814 175.289 176.094 0.015 0.000 1.045 48 V CA 0.149 62.455 62.300 0.009 0.000 0.976 48 V CB -0.564 31.265 31.823 0.010 0.000 0.993 48 V HN -0.499 7.537 8.190 0.007 0.158 0.475 49 T N 4.228 118.790 114.554 0.013 0.000 0.000 49 T HA 0.168 4.529 4.350 0.018 0.000 0.000 49 T C 0.676 175.382 174.700 0.010 0.000 0.000 49 T CA -1.313 60.795 62.100 0.014 0.000 0.000 49 T CB 1.312 70.187 68.868 0.012 0.000 0.000 49 T HN -0.262 7.984 8.240 0.009 0.000 0.000 50 c N 1.519 120.124 118.600 0.010 0.000 2.375 50 c HA -0.287 4.287 4.570 0.006 0.000 0.274 50 c C 1.311 175.404 174.090 0.005 0.000 1.190 50 c CA 2.781 59.114 56.329 0.006 0.000 1.775 50 c CB -0.996 41.517 42.510 0.005 0.000 2.067 50 c HN 0.489 8.726 8.230 0.011 0.000 0.463 51 K N -2.353 118.050 120.400 0.005 0.000 2.228 51 K HA -0.297 4.025 4.320 0.002 0.000 0.205 51 K C -0.086 176.515 176.600 0.003 0.000 1.045 51 K CA 2.067 58.356 56.287 0.003 0.000 0.931 51 K CB -0.435 32.067 32.500 0.003 0.000 0.727 51 K HN -0.088 8.165 8.250 0.006 0.001 0.458 52 D N -1.050 119.353 120.400 0.004 0.000 2.541 52 D HA 0.091 4.732 4.640 0.002 0.000 0.276 52 D C -1.625 174.678 176.300 0.004 0.000 1.190 52 D CA -1.002 53.000 54.000 0.003 0.000 1.095 52 D CB 1.946 42.748 40.800 0.004 0.000 1.173 52 D HN 0.026 8.216 8.370 0.005 0.183 0.604 53 N N -0.702 118.001 118.700 0.004 0.000 2.420 53 N HA -0.056 4.686 4.740 0.003 0.000 0.249 53 N C -0.724 174.792 175.510 0.009 0.000 1.033 53 N CA 0.232 53.285 53.050 0.005 0.000 0.944 53 N CB -0.421 38.069 38.487 0.004 0.000 1.113 53 N HN 0.072 8.454 8.380 0.004 0.000 0.502 54 N N 2.863 121.569 118.700 0.009 0.000 2.537 54 N HA -0.381 4.366 4.740 0.012 0.000 0.302 54 N C 0.327 175.849 175.510 0.021 0.000 1.368 54 N CA 1.027 54.085 53.050 0.014 0.000 0.666 54 N CB 0.081 38.577 38.487 0.016 0.000 1.006 54 N HN 0.272 8.656 8.380 0.006 0.000 0.507 55 G N 0.802 109.615 108.800 0.021 0.000 3.324 55 G HA2 -0.110 3.865 3.960 0.024 0.000 0.232 55 G HA3 -0.110 3.865 3.960 0.025 0.000 0.232 55 G C -0.428 174.496 174.900 0.040 0.000 1.213 55 G CA -0.078 45.039 45.100 0.027 0.000 1.637 55 G HN 0.698 8.999 8.290 0.018 0.000 0.572 56 G N -1.858 106.969 108.800 0.046 0.000 2.151 56 G HA2 -0.270 3.734 3.960 0.075 0.000 0.156 56 G HA3 -0.270 3.896 3.960 0.076 -0.161 0.156 56 G C -0.476 174.463 174.900 0.064 0.000 1.017 56 G CA -0.271 44.869 45.100 0.067 0.000 0.686 56 G HN 0.236 8.411 8.290 0.038 0.138 0.503 57 c N -0.822 117.806 118.600 0.047 0.000 1.735 57 c HA 0.154 4.748 4.570 0.039 0.000 0.301 57 c C -0.449 173.666 174.090 0.042 0.000 3.001 57 c CA -0.924 55.426 56.329 0.037 0.000 1.848 57 c CB 1.622 44.143 42.510 0.018 0.000 2.299 57 c HN -0.170 7.980 8.230 0.039 0.103 0.308 58 A N -1.253 121.578 122.820 0.019 0.000 2.532 58 A HA 0.530 4.928 4.320 0.047 -0.051 0.290 58 A C -1.686 175.892 177.584 -0.010 0.000 1.143 58 A CA -1.625 50.421 52.037 0.015 0.000 0.728 58 A CB 0.003 18.996 19.000 -0.011 0.000 1.317 58 A HN 0.151 8.303 8.150 0.004 0.000 0.414 59 P HA -0.164 4.247 4.420 -0.015 0.000 0.222 59 P C -0.713 176.561 177.300 -0.044 0.000 1.142 59 P CA 1.789 64.873 63.100 -0.025 0.000 0.788 59 P CB 0.301 31.986 31.700 -0.026 0.000 0.767 60 E N -3.746 116.415 120.200 -0.064 0.000 2.968 60 E HA 0.189 4.506 4.350 -0.055 0.000 0.202 60 E C -1.804 174.757 176.600 -0.066 0.000 0.979 60 E CA -1.290 55.068 56.400 -0.071 0.000 1.192 60 E CB 0.468 30.107 29.700 -0.103 0.000 1.059 60 E HN -0.066 8.182 8.360 -0.073 0.068 0.470 61 A N -1.613 121.178 122.820 -0.048 0.000 2.337 61 A HA 0.297 4.680 4.320 -0.050 -0.093 0.331 61 A C -1.332 176.237 177.584 -0.026 0.000 1.137 61 A CA -1.450 50.563 52.037 -0.040 0.000 0.807 61 A CB 1.994 20.976 19.000 -0.030 0.000 1.250 61 A HN -0.249 7.778 8.150 -0.039 0.100 0.468 62 E N 0.152 120.338 120.200 -0.023 0.000 2.277 62 E HA 0.249 4.590 4.350 -0.015 0.000 0.274 62 E C -1.035 175.560 176.600 -0.008 0.000 1.022 62 E CA -0.712 55.679 56.400 -0.016 0.000 0.853 62 E CB 2.895 32.584 29.700 -0.017 0.000 1.086 62 E HN -0.110 8.234 8.360 -0.027 0.000 0.397 63 c N 4.148 122.745 118.600 -0.005 0.000 2.295 63 c HA 0.709 5.437 4.570 0.003 -0.155 0.331 63 c C -0.726 173.364 174.090 0.001 0.000 1.280 63 c CA -3.313 53.017 56.329 0.001 0.000 1.746 63 c CB 0.614 43.125 42.510 0.002 0.000 2.328 63 c HN 0.367 8.594 8.230 -0.006 0.000 0.521 64 K N 5.875 126.276 120.400 0.003 0.000 2.468 64 K HA 0.430 4.750 4.320 0.001 0.000 0.252 64 K C -1.605 174.998 176.600 0.006 0.000 0.932 64 K CA -1.325 54.963 56.287 0.002 0.000 0.794 64 K CB 3.020 35.520 32.500 0.000 0.000 1.241 64 K HN 0.588 8.841 8.250 0.005 0.000 0.428 65 M N 4.390 123.993 119.600 0.005 0.000 2.423 65 M HA 0.644 5.377 4.480 0.009 -0.247 0.335 65 M C 0.093 176.397 176.300 0.007 0.000 1.177 65 M CA -0.586 54.718 55.300 0.007 0.000 1.038 65 M CB 2.840 35.444 32.600 0.007 0.000 1.641 65 M HN 0.407 8.699 8.290 0.004 0.000 0.455 66 T N 0.528 115.087 114.554 0.008 0.000 2.880 66 T HA 0.250 4.604 4.350 0.006 0.000 0.279 66 T C 0.813 175.517 174.700 0.007 0.000 0.990 66 T CA -1.458 60.646 62.100 0.007 0.000 0.938 66 T CB 1.532 70.406 68.868 0.009 0.000 1.206 66 T HN 0.216 8.462 8.240 0.010 0.000 0.573 67 D N -0.770 119.633 120.400 0.006 0.000 2.354 67 D HA -0.161 4.482 4.640 0.005 0.000 0.216 67 D C 0.400 176.704 176.300 0.007 0.000 0.970 67 D CA 2.380 56.384 54.000 0.006 0.000 0.905 67 D CB -0.331 40.472 40.800 0.005 0.000 0.903 67 D HN 0.434 8.808 8.370 0.006 0.000 0.508 68 S N -2.191 113.514 115.700 0.008 0.000 2.572 68 S HA 0.100 4.576 4.470 0.008 0.000 0.228 68 S C -1.416 173.190 174.600 0.010 0.000 0.963 68 S CA 0.340 58.546 58.200 0.009 0.000 0.939 68 S CB 0.549 63.756 63.200 0.011 0.000 0.804 68 S HN -0.728 7.516 8.310 0.009 0.071 0.480 69 N N -4.179 114.527 118.700 0.009 0.000 2.782 69 N HA -0.467 4.278 4.740 0.008 0.000 0.251 69 N C -1.286 174.232 175.510 0.012 0.000 1.101 69 N CA 1.666 54.721 53.050 0.010 0.000 0.764 69 N CB -1.966 36.526 38.487 0.009 0.000 1.122 69 N HN 0.305 8.500 8.380 0.008 0.189 0.561 70 K N -0.839 119.570 120.400 0.014 0.000 2.258 70 K HA 0.131 4.462 4.320 0.020 0.000 0.284 70 K C -0.908 175.702 176.600 0.018 0.000 1.051 70 K CA -1.221 55.077 56.287 0.018 0.000 0.923 70 K CB 0.754 33.266 32.500 0.019 0.000 1.046 70 K HN -0.887 7.331 8.250 0.013 0.040 0.474 71 I N 5.836 126.418 120.570 0.020 0.000 2.436 71 I HA -0.067 4.228 4.170 0.015 -0.116 0.289 71 I C -1.107 175.023 176.117 0.022 0.000 1.083 71 I CA -1.047 60.264 61.300 0.019 0.000 1.372 71 I CB 0.292 38.304 38.000 0.020 0.000 1.408 71 I HN 0.379 8.602 8.210 0.022 0.000 0.516 72 V N 9.918 129.842 119.914 0.017 0.000 2.532 72 V HA 0.144 4.279 4.120 0.024 0.000 0.295 72 V C -1.281 174.822 176.094 0.015 0.000 1.041 72 V CA -1.989 60.322 62.300 0.018 0.000 0.926 72 V CB 1.919 33.750 31.823 0.013 0.000 0.992 72 V HN 1.258 9.329 8.190 0.013 0.128 0.457 73 c N 5.404 124.015 118.600 0.018 0.000 2.379 73 c HA 0.767 5.548 4.570 0.006 -0.207 0.323 73 c C -0.675 173.416 174.090 0.000 0.000 1.262 73 c CA -1.888 54.447 56.329 0.011 0.000 1.581 73 c CB 2.066 44.590 42.510 0.023 0.000 2.221 73 c HN 0.549 8.793 8.230 0.024 0.000 0.497 74 K N 3.832 124.224 120.400 -0.012 0.000 2.601 74 K HA 0.391 4.694 4.320 -0.028 0.000 0.249 74 K C -1.736 174.839 176.600 -0.041 0.000 0.966 74 K CA -0.708 55.563 56.287 -0.026 0.000 0.827 74 K CB 3.497 35.985 32.500 -0.021 0.000 1.178 74 K HN -0.099 8.143 8.250 -0.012 0.000 0.437 75 c N 6.861 125.425 118.600 -0.060 0.000 2.347 75 c HA 0.306 4.835 4.570 -0.069 0.000 0.353 75 c C -0.484 173.558 174.090 -0.079 0.000 1.273 75 c CA -0.039 56.243 56.329 -0.079 0.000 1.861 75 c CB 0.062 42.504 42.510 -0.114 0.000 2.420 75 c HN 0.733 8.923 8.230 -0.066 0.000 0.542 76 T N 4.569 119.082 114.554 -0.069 0.000 4.487 76 T HA 0.079 4.386 4.350 -0.071 0.000 0.232 76 T C -0.965 173.701 174.700 -0.056 0.000 0.941 76 T CA -0.244 61.818 62.100 -0.062 0.000 1.315 76 T CB 0.177 69.016 68.868 -0.048 0.000 0.851 76 T HN 0.056 8.257 8.240 -0.064 0.000 0.559 77 K N 4.313 124.674 120.400 -0.064 0.000 3.006 77 K HA -0.089 4.204 4.320 -0.045 0.000 0.265 77 K C -1.012 175.558 176.600 -0.051 0.000 1.279 77 K CA -0.439 55.816 56.287 -0.054 0.000 1.229 77 K CB -1.432 31.032 32.500 -0.060 0.000 1.555 77 K HN -0.510 7.694 8.250 -0.078 0.000 0.300 78 E N 2.234 122.406 120.200 -0.046 0.000 7.054 78 E HA -0.242 4.086 4.350 -0.037 0.000 0.352 78 E C -0.457 176.115 176.600 -0.047 0.000 0.918 78 E CA 1.072 57.448 56.400 -0.041 0.000 1.185 78 E CB -0.494 29.185 29.700 -0.034 0.000 0.924 78 E HN -0.247 8.014 8.360 -0.044 0.073 0.289 79 G N 2.787 111.559 108.800 -0.048 0.000 2.153 79 G HA2 -0.289 3.641 3.960 -0.049 0.000 0.252 79 G HA3 -0.289 3.641 3.960 -0.048 0.000 0.252 79 G C -0.757 174.099 174.900 -0.073 0.000 0.994 79 G CA 0.125 45.193 45.100 -0.053 0.000 0.698 79 G HN 0.180 8.444 8.290 -0.044 0.000 0.521 80 S N -0.542 115.109 115.700 -0.081 0.000 2.554 80 S HA 0.166 4.781 4.470 -0.127 -0.221 0.278 80 S C -0.789 173.739 174.600 -0.121 0.000 1.242 80 S CA -0.032 58.101 58.200 -0.111 0.000 1.051 80 S CB 1.727 64.863 63.200 -0.106 0.000 0.986 80 S HN -0.531 7.688 8.310 -0.070 0.049 0.502 81 E N 4.257 124.363 120.200 -0.156 0.000 2.331 81 E HA 0.487 4.755 4.350 -0.135 0.000 0.243 81 E C -2.414 174.052 176.600 -0.223 0.000 0.925 81 E CA -3.688 52.614 56.400 -0.164 0.000 0.760 81 E CB 2.637 32.247 29.700 -0.150 0.000 1.254 81 E HN 0.780 8.978 8.360 -0.184 0.052 0.419 82 P HA -0.065 4.218 4.420 -0.228 0.000 0.268 82 P C -1.826 175.260 177.300 -0.357 0.000 1.205 82 P CA -0.236 62.728 63.100 -0.228 0.000 0.771 82 P CB 0.469 32.079 31.700 -0.149 0.000 0.858 83 L N 3.129 124.049 121.223 -0.505 0.000 2.272 83 L HA 0.157 3.796 4.340 -1.168 0.000 0.289 83 L C 0.291 176.431 176.870 -1.218 0.000 1.032 83 L CA -0.970 53.122 54.840 -1.246 0.000 0.810 83 L CB 0.829 42.025 42.059 -1.440 0.000 1.205 83 L HN -0.495 7.529 8.230 -0.343 0.000 0.422 84 F N 1.748 121.685 119.950 -0.022 0.000 2.454 84 F HA -0.634 3.889 4.527 -0.006 0.000 0.636 84 F C 0.234 176.034 175.800 0.000 0.000 0.602 84 F CA 2.600 60.596 58.000 -0.006 0.000 1.049 84 F CB -2.150 36.849 39.000 -0.000 0.000 1.471 84 F HN 0.541 8.373 8.300 -0.780 0.000 0.254 85 E N 0.885 121.249 120.200 0.272 0.000 2.276 85 E HA -0.077 4.341 4.350 0.114 0.000 0.193 85 E C 1.113 177.749 176.600 0.059 0.000 0.983 85 E CA 0.184 56.672 56.400 0.147 0.000 0.861 85 E CB 0.837 30.650 29.700 0.188 0.000 0.817 85 E HN 0.352 8.995 8.360 0.508 0.022 0.485 86 G N -0.471 108.333 108.800 0.007 0.000 2.213 86 G HA2 -0.307 3.651 3.960 -0.117 0.000 0.226 86 G HA3 -0.307 3.632 3.960 -0.035 0.000 0.226 86 G C -0.185 174.719 174.900 0.008 0.000 0.992 86 G CA 0.404 45.477 45.100 -0.044 0.000 0.632 86 G HN 0.175 8.351 8.290 -0.007 0.111 0.511 87 V N -0.666 119.301 119.914 0.088 0.000 2.764 87 V HA -0.365 3.967 4.120 0.085 -0.161 0.261 87 V C -1.314 174.888 176.094 0.179 0.000 1.108 87 V CA 2.231 64.607 62.300 0.126 0.000 1.129 87 V CB 0.343 32.271 31.823 0.174 0.000 0.701 87 V HN 0.054 8.233 8.190 0.117 0.081 0.495 88 F N -2.085 117.836 119.950 -0.048 0.000 3.051 88 F HA 0.114 4.615 4.527 -0.044 0.000 0.363 88 F C -2.853 172.835 175.800 -0.186 0.000 1.257 88 F CA -0.890 57.063 58.000 -0.078 0.000 1.126 88 F CB 0.801 39.783 39.000 -0.031 0.000 1.476 88 F HN -0.691 7.606 8.300 0.127 0.079 0.576 89 c N 5.239 123.531 118.600 -0.512 0.000 2.329 89 c HA 0.806 5.330 4.570 -0.347 -0.162 0.329 89 c C -0.026 173.754 174.090 -0.517 0.000 1.275 89 c CA -3.835 52.245 56.329 -0.416 0.000 1.726 89 c CB 1.116 43.467 42.510 -0.265 0.000 2.291 89 c HN 0.137 8.068 8.230 -0.498 0.000 0.514 90 S N 0.000 115.475 115.700 -0.376 0.000 2.498 90 S HA 0.000 4.269 4.470 -0.336 0.000 0.327 90 S CA 0.000 58.031 58.200 -0.282 0.000 1.107 90 S CB 0.000 63.099 63.200 -0.168 0.000 0.593 90 S HN 0.000 8.046 8.310 -0.317 0.074 0.517