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 1b53_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLAADTPTAc cFSYTSRQIP QNFIAAYFET SSQcSKPGVI FLTKRSRQVc DATA SEQUENCE ADPSEEWVQK YVSDLELSA 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 S HA 0.000 4.475 4.470 0.009 0.000 0.000 1 S C 0.000 174.605 174.600 0.009 0.000 0.000 1 S CA 0.000 58.206 58.200 0.009 0.000 0.000 1 S CB 0.000 63.205 63.200 0.008 0.000 0.000 2 L N 1.147 122.375 121.223 0.007 0.000 2.780 2 L HA 0.658 5.002 4.340 0.006 0.000 0.265 2 L C -1.080 175.793 176.870 0.005 0.000 1.003 2 L CA -1.118 53.726 54.840 0.006 0.000 1.056 2 L CB -0.034 42.030 42.059 0.007 0.000 1.605 2 L HN 0.005 8.239 8.230 0.007 0.000 0.354 3 A N 0.410 123.232 122.820 0.004 0.000 2.550 3 A HA -0.027 4.294 4.320 0.003 0.000 0.238 3 A C 0.006 177.591 177.584 0.002 0.000 1.783 3 A CA 0.323 52.362 52.037 0.003 0.000 0.940 3 A CB 0.281 19.282 19.000 0.002 0.000 1.597 3 A HN 0.167 8.319 8.150 0.004 0.000 0.713 4 A N -2.249 120.571 122.820 0.001 0.000 2.462 4 A HA 0.057 4.378 4.320 0.000 0.000 0.261 4 A C -1.652 175.931 177.584 -0.002 0.000 1.323 4 A CA -0.460 51.577 52.037 -0.000 0.000 0.913 4 A CB 0.144 19.144 19.000 0.000 0.000 1.028 4 A HN 0.014 8.164 8.150 0.001 0.000 0.511 5 D N -2.772 117.627 120.400 -0.002 0.000 2.359 5 D HA 0.137 4.773 4.640 -0.006 0.000 0.230 5 D C -1.065 175.231 176.300 -0.007 0.000 1.118 5 D CA -0.145 53.852 54.000 -0.005 0.000 0.844 5 D CB -0.073 40.726 40.800 -0.003 0.000 1.059 5 D HN -0.454 7.828 8.370 -0.000 0.088 0.493 6 T N 1.775 116.321 114.554 -0.013 0.000 3.619 6 T HA -0.017 4.318 4.350 -0.025 0.000 0.445 6 T C -2.535 172.148 174.700 -0.029 0.000 1.406 6 T CA -0.272 61.816 62.100 -0.020 0.000 1.078 6 T CB 0.949 69.811 68.868 -0.011 0.000 1.447 6 T HN -0.039 8.193 8.240 -0.014 0.000 0.441 7 P HA 0.262 4.657 4.420 -0.041 0.000 0.287 7 P C -0.946 176.312 177.300 -0.070 0.000 1.307 7 P CA -0.645 62.421 63.100 -0.056 0.000 0.777 7 P CB 0.698 32.354 31.700 -0.073 0.000 0.883 8 T N 6.967 121.488 114.554 -0.055 0.000 2.758 8 T HA -0.298 4.022 4.350 -0.050 0.000 0.249 8 T C -0.333 174.300 174.700 -0.111 0.000 1.011 8 T CA 1.167 63.231 62.100 -0.060 0.000 1.301 8 T CB -0.830 68.019 68.868 -0.032 0.000 0.992 8 T HN 0.192 8.409 8.240 -0.038 0.000 0.549 9 A N 6.210 128.951 122.820 -0.132 0.000 2.532 9 A HA -0.179 4.011 4.320 -0.217 0.000 0.269 9 A C -0.503 176.941 177.584 -0.233 0.000 1.079 9 A CA 0.697 52.618 52.037 -0.194 0.000 0.800 9 A CB 0.373 19.252 19.000 -0.202 0.000 1.000 9 A HN -0.082 8.002 8.150 -0.109 0.000 0.522 10 c N 1.109 119.481 118.600 -0.380 0.000 2.341 10 c HA 0.033 4.380 4.570 -0.372 0.000 0.338 10 c C 0.264 173.957 174.090 -0.662 0.000 1.257 10 c CA -0.728 55.220 56.329 -0.634 0.000 1.883 10 c CB 0.701 42.444 42.510 -1.278 0.000 2.334 10 c HN -0.213 7.786 8.230 -0.385 0.000 0.524 11 c N 5.977 124.359 118.600 -0.363 0.000 2.203 11 c HA 0.263 4.767 4.570 -0.111 0.000 0.413 11 c C -0.255 173.932 174.090 0.161 0.000 1.054 11 c CA -0.200 56.090 56.329 -0.064 0.000 1.496 11 c CB -2.757 39.833 42.510 0.134 0.000 1.573 11 c HN 0.823 8.918 8.230 -0.224 0.000 0.498 12 F N 1.383 121.366 119.950 0.056 0.000 2.619 12 F HA 0.068 4.625 4.527 0.051 0.000 0.293 12 F C 0.451 176.260 175.800 0.015 0.000 1.119 12 F CA -1.034 56.989 58.000 0.038 0.000 1.445 12 F CB 0.576 39.588 39.000 0.020 0.000 1.119 12 F HN -0.578 7.541 8.300 -0.301 0.000 0.573 13 S N 0.625 116.406 115.700 0.134 0.000 2.532 13 S HA 0.112 4.607 4.470 0.042 0.000 0.318 13 S C -1.715 172.801 174.600 -0.141 0.000 1.083 13 S CA -0.689 57.523 58.200 0.019 0.000 1.131 13 S CB 0.709 63.930 63.200 0.034 0.000 0.973 13 S HN -0.127 8.210 8.310 0.095 0.030 0.468 14 Y N 3.916 124.284 120.300 0.114 0.000 2.334 14 Y HA 0.097 4.738 4.550 0.153 0.000 0.328 14 Y C -0.154 175.815 175.900 0.115 0.000 1.130 14 Y CA -1.458 56.722 58.100 0.134 0.000 1.163 14 Y CB 1.064 39.609 38.460 0.142 0.000 1.207 14 Y HN 0.228 8.373 8.280 -0.226 0.000 0.471 15 T N 1.754 116.346 114.554 0.064 0.000 2.749 15 T HA 0.087 4.443 4.350 0.010 0.000 0.295 15 T C 0.910 175.642 174.700 0.054 0.000 0.936 15 T CA -1.006 61.117 62.100 0.038 0.000 1.060 15 T CB 0.506 69.381 68.868 0.011 0.000 0.904 15 T HN 0.193 8.510 8.240 0.127 0.000 0.500 16 S N 8.075 123.791 115.700 0.026 0.000 2.370 16 S HA -0.244 4.266 4.470 0.067 0.000 0.226 16 S C 0.474 175.074 174.600 0.001 0.000 1.033 16 S CA 2.282 60.502 58.200 0.032 0.000 1.011 16 S CB 0.251 63.459 63.200 0.014 0.000 0.852 16 S HN 0.541 8.858 8.310 0.011 0.000 0.457 17 R N 0.728 121.193 120.500 -0.059 0.000 2.560 17 R HA 0.002 4.271 4.340 -0.118 0.000 0.270 17 R C -1.496 174.637 176.300 -0.279 0.000 1.074 17 R CA 0.021 56.037 56.100 -0.140 0.000 1.140 17 R CB 1.044 31.255 30.300 -0.148 0.000 1.073 17 R HN -0.656 7.575 8.270 -0.056 0.005 0.527 18 Q N 0.116 119.626 119.800 -0.484 0.000 2.293 18 Q HA 0.105 3.680 4.340 -1.275 0.000 0.216 18 Q C -0.996 174.481 176.000 -0.871 0.000 1.003 18 Q CA -0.835 54.293 55.803 -1.125 0.000 0.995 18 Q CB 1.829 29.515 28.738 -1.754 0.000 1.172 18 Q HN -0.001 8.042 8.270 -0.378 0.000 0.518 19 I N -3.834 116.111 120.570 -1.041 0.000 2.569 19 I HA 0.331 4.302 4.170 -0.332 0.000 0.290 19 I C -2.392 173.611 176.117 -0.191 0.000 1.088 19 I CA -3.291 57.731 61.300 -0.463 0.000 1.047 19 I CB 0.731 38.482 38.000 -0.415 0.000 1.237 19 I HN -0.031 7.094 8.210 -1.809 0.000 0.421 20 P HA 0.252 4.797 4.420 0.209 0.000 0.277 20 P C 0.306 177.448 177.300 -0.264 0.000 1.271 20 P CA -1.398 61.707 63.100 0.008 0.000 0.795 20 P CB 1.333 33.050 31.700 0.029 0.000 1.101 21 Q N -1.029 118.546 119.800 -0.375 0.000 2.224 21 Q HA -0.330 3.483 4.340 -0.878 0.000 0.203 21 Q C 1.398 177.261 176.000 -0.229 0.000 0.970 21 Q CA 3.733 59.229 55.803 -0.512 0.000 0.865 21 Q CB -0.410 28.148 28.738 -0.299 0.000 0.922 21 Q HN 0.538 8.725 8.270 -0.139 0.000 0.445 22 N N -2.072 116.540 118.700 -0.146 0.000 2.396 22 N HA -0.168 4.494 4.740 -0.131 0.000 0.180 22 N C 0.206 175.623 175.510 -0.154 0.000 1.028 22 N CA 1.894 54.856 53.050 -0.147 0.000 0.893 22 N CB -0.635 37.751 38.487 -0.168 0.000 0.967 22 N HN 0.244 8.528 8.380 -0.121 0.024 0.440 23 F N -3.015 116.848 119.950 -0.145 0.000 2.653 23 F HA 0.128 4.604 4.527 -0.085 0.000 0.304 23 F C -1.393 174.327 175.800 -0.134 0.000 1.092 23 F CA -1.898 56.029 58.000 -0.122 0.000 1.279 23 F CB 1.695 40.617 39.000 -0.131 0.000 1.044 23 F HN -0.689 7.451 8.300 0.005 0.163 0.564 24 I N -2.903 117.679 120.570 0.021 0.000 3.108 24 I HA 0.054 4.272 4.170 0.080 0.000 0.312 24 I C -1.908 174.239 176.117 0.050 0.000 1.095 24 I CA -1.968 59.326 61.300 -0.009 0.000 1.000 24 I CB 3.822 41.663 38.000 -0.265 0.000 1.229 24 I HN -0.798 7.180 8.210 -0.062 0.195 0.454 25 A N 0.512 123.436 122.820 0.174 0.000 1.827 25 A HA 0.189 4.568 4.320 0.097 0.000 0.196 25 A C -1.232 176.501 177.584 0.249 0.000 1.833 25 A CA 0.547 52.681 52.037 0.161 0.000 1.363 25 A CB 1.207 20.290 19.000 0.138 0.000 1.439 25 A HN 0.005 8.328 8.150 0.288 0.000 0.391 26 A N -1.737 121.303 122.820 0.366 0.000 3.687 26 A HA 0.176 4.659 4.320 0.273 0.000 0.164 26 A C -1.547 176.356 177.584 0.531 0.000 1.564 26 A CA -0.568 51.674 52.037 0.341 0.000 0.896 26 A CB 1.077 20.260 19.000 0.305 0.000 1.731 26 A HN -0.561 7.836 8.150 0.412 0.000 0.607 27 Y N -8.479 111.840 120.300 0.031 0.000 2.677 27 Y HA -0.011 3.908 4.550 -1.254 -0.122 0.323 27 Y C -1.712 174.055 175.900 -0.222 0.000 0.887 27 Y CA -0.403 57.464 58.100 -0.388 0.000 0.888 27 Y CB 0.138 38.505 38.460 -0.154 0.000 1.383 27 Y HN -0.217 7.922 8.280 -0.236 0.000 0.549 28 F N -3.106 115.811 119.950 -1.722 0.000 1.405 28 F HA -0.431 3.413 4.527 -1.138 0.000 0.086 28 F C -1.550 173.948 175.800 -0.503 0.000 0.130 28 F CA 2.021 59.404 58.000 -1.028 0.000 0.322 28 F CB 0.122 38.807 39.000 -0.525 0.000 1.017 28 F HN -0.223 6.163 8.300 -3.190 0.000 0.655 29 E N -4.346 115.827 120.200 -0.045 0.000 3.632 29 E HA 0.130 4.471 4.350 -0.015 0.000 0.149 29 E C -0.595 176.000 176.600 -0.008 0.000 0.970 29 E CA -0.629 55.771 56.400 0.000 0.000 1.498 29 E CB -0.037 29.703 29.700 0.066 0.000 1.095 29 E HN -0.055 8.322 8.360 0.028 0.000 0.399 30 T N -1.849 112.688 114.554 -0.028 0.000 7.087 30 T HA -0.490 3.910 4.350 -0.077 -0.096 0.579 30 T C -0.960 173.727 174.700 -0.021 0.000 1.270 30 T CA 1.551 63.622 62.100 -0.048 0.000 3.010 30 T CB -0.726 68.110 68.868 -0.054 0.000 2.108 30 T HN -0.095 8.125 8.240 -0.033 0.000 0.373 31 S N 0.143 115.832 115.700 -0.018 0.000 2.655 31 S HA 0.071 4.542 4.470 0.002 0.000 0.273 31 S C -0.998 173.604 174.600 0.003 0.000 1.177 31 S CA -0.800 57.398 58.200 -0.004 0.000 0.918 31 S CB 1.254 64.451 63.200 -0.005 0.000 1.217 31 S HN 0.056 8.351 8.310 -0.024 0.000 0.492 32 S N 2.355 118.059 115.700 0.007 0.000 2.641 32 S HA -0.002 4.478 4.470 0.017 0.000 0.261 32 S C 0.435 175.046 174.600 0.018 0.000 1.257 32 S CA 1.597 59.805 58.200 0.013 0.000 0.983 32 S CB 0.334 63.541 63.200 0.011 0.000 0.990 32 S HN 0.235 8.548 8.310 0.006 0.000 0.572 33 Q N -4.191 115.624 119.800 0.026 0.000 2.608 33 Q HA -0.273 4.086 4.340 0.032 0.000 0.154 33 Q C -1.606 174.431 176.000 0.061 0.000 1.090 33 Q CA 1.934 57.757 55.803 0.034 0.000 1.183 33 Q CB -1.108 27.645 28.738 0.026 0.000 1.087 33 Q HN 0.591 8.876 8.270 0.024 0.000 1.015 34 c N 0.404 119.044 118.600 0.067 0.000 2.340 34 c HA 0.211 4.894 4.570 0.188 0.000 0.323 34 c C -0.473 173.700 174.090 0.138 0.000 1.260 34 c CA -1.295 55.115 56.329 0.135 0.000 1.464 34 c CB 0.530 43.091 42.510 0.084 0.000 2.156 34 c HN -0.649 7.481 8.230 0.043 0.126 0.476 35 S N 4.990 120.795 115.700 0.174 0.000 2.811 35 S HA -0.154 4.363 4.470 0.079 0.000 0.325 35 S C -0.597 174.094 174.600 0.151 0.000 1.224 35 S CA 0.985 59.263 58.200 0.130 0.000 1.125 35 S CB 0.616 63.880 63.200 0.106 0.000 0.867 35 S HN 0.367 8.790 8.310 0.188 0.000 0.512 36 K N 6.634 127.080 120.400 0.076 0.000 2.533 36 K HA 0.429 4.792 4.320 0.072 0.000 0.207 36 K C -1.873 174.738 176.600 0.018 0.000 1.052 36 K CA -3.235 53.081 56.287 0.047 0.000 1.030 36 K CB -0.868 31.638 32.500 0.011 0.000 1.522 36 K HN 0.158 8.440 8.250 0.053 0.000 0.543 37 P HA 0.141 4.547 4.420 -0.023 0.000 0.249 37 P C -1.758 175.494 177.300 -0.080 0.000 1.593 37 P CA -0.095 62.984 63.100 -0.035 0.000 0.896 37 P CB -0.001 31.674 31.700 -0.042 0.000 1.581 38 G N -2.198 106.577 108.800 -0.042 0.000 2.554 38 G HA2 0.196 4.307 3.960 -0.033 0.000 0.306 38 G HA3 0.196 4.234 3.960 -0.008 -0.083 0.306 38 G C -2.909 171.988 174.900 -0.004 0.000 1.320 38 G CA 0.042 45.130 45.100 -0.021 0.000 0.800 38 G HN -0.670 7.487 8.290 -0.016 0.124 0.481 39 V N -1.384 118.535 119.914 0.009 0.000 3.078 39 V HA 0.459 4.541 4.120 -0.065 0.000 0.311 39 V C -2.180 173.862 176.094 -0.087 0.000 1.138 39 V CA -2.693 59.563 62.300 -0.072 0.000 1.007 39 V CB 4.199 35.934 31.823 -0.148 0.000 1.045 39 V HN -0.244 7.965 8.190 0.065 0.020 0.432 40 I N 2.233 122.694 120.570 -0.182 0.000 3.062 40 I HA 0.622 5.013 4.170 0.026 -0.206 0.318 40 I C -1.244 174.697 176.117 -0.293 0.000 1.026 40 I CA -1.049 60.178 61.300 -0.120 0.000 1.096 40 I CB 2.380 40.284 38.000 -0.159 0.000 1.348 40 I HN -0.312 7.792 8.210 -0.177 0.000 0.543 41 F N -0.825 119.235 119.950 0.184 0.000 2.745 41 F HA 0.203 4.936 4.527 0.344 0.000 0.316 41 F C -1.565 174.345 175.800 0.184 0.000 1.155 41 F CA -0.576 57.578 58.000 0.257 0.000 0.937 41 F CB 4.511 43.675 39.000 0.274 0.000 1.361 41 F HN -0.482 7.927 8.300 0.182 0.000 0.472 42 L N 1.451 122.954 121.223 0.467 0.000 2.783 42 L HA 0.261 4.718 4.340 0.196 0.000 0.265 42 L C -1.302 175.703 176.870 0.226 0.000 1.398 42 L CA -1.303 53.703 54.840 0.278 0.000 0.802 42 L CB 0.764 43.000 42.059 0.294 0.000 1.126 42 L HN 0.363 8.956 8.230 0.604 0.000 0.529 43 T N -1.266 113.405 114.554 0.194 0.000 2.848 43 T HA -0.233 4.353 4.350 0.171 -0.133 0.340 43 T C 1.566 176.365 174.700 0.164 0.000 1.091 43 T CA 0.817 63.013 62.100 0.160 0.000 1.123 43 T CB 1.115 70.024 68.868 0.069 0.000 1.042 43 T HN -0.532 7.831 8.240 0.204 0.000 0.544 44 K N -1.785 118.736 120.400 0.202 0.000 2.442 44 K HA -0.249 4.136 4.320 0.109 0.000 0.198 44 K C 0.867 177.550 176.600 0.137 0.000 1.044 44 K CA 1.130 57.503 56.287 0.143 0.000 0.948 44 K CB -1.192 31.371 32.500 0.105 0.000 0.762 44 K HN 0.292 8.706 8.250 0.273 0.000 0.472 45 R N -0.758 119.838 120.500 0.160 0.000 2.547 45 R HA 0.080 4.482 4.340 0.103 0.000 0.258 45 R C 0.033 176.370 176.300 0.061 0.000 1.115 45 R CA -1.426 54.738 56.100 0.106 0.000 1.152 45 R CB -0.795 29.558 30.300 0.087 0.000 1.221 45 R HN -0.718 7.599 8.270 0.193 0.069 0.539 46 S N -2.533 113.207 115.700 0.067 0.000 3.419 46 S HA -0.362 4.142 4.470 0.058 0.000 0.350 46 S C -0.938 173.680 174.600 0.030 0.000 1.128 46 S CA 1.550 59.779 58.200 0.048 0.000 0.999 46 S CB -0.426 62.794 63.200 0.034 0.000 0.923 46 S HN -0.390 7.856 8.310 0.085 0.114 0.522 47 R N -0.265 120.252 120.500 0.030 0.000 2.278 47 R HA 0.173 4.512 4.340 -0.002 0.000 0.322 47 R C -1.244 175.072 176.300 0.026 0.000 1.058 47 R CA -1.495 54.609 56.100 0.006 0.000 0.991 47 R CB 0.239 30.523 30.300 -0.027 0.000 1.140 47 R HN -0.931 7.320 8.270 0.044 0.046 0.518 48 Q N 4.231 124.043 119.800 0.020 0.000 2.330 48 Q HA -0.013 4.634 4.340 0.099 -0.248 0.279 48 Q C -0.959 175.076 176.000 0.059 0.000 1.024 48 Q CA 0.331 56.158 55.803 0.039 0.000 0.900 48 Q CB 0.410 29.120 28.738 -0.047 0.000 1.221 48 Q HN 0.133 8.402 8.270 -0.002 0.000 0.396 49 V N 0.839 120.843 119.914 0.150 0.000 3.130 49 V HA 0.224 4.395 4.120 0.085 0.000 0.310 49 V C -1.100 175.150 176.094 0.260 0.000 1.158 49 V CA -2.123 60.275 62.300 0.162 0.000 1.029 49 V CB 4.223 36.134 31.823 0.148 0.000 1.057 49 V HN -0.483 7.851 8.190 0.241 0.000 0.436 50 c N 0.574 119.308 118.600 0.223 0.000 2.548 50 c HA 0.874 5.801 4.570 0.228 -0.220 0.412 50 c C -0.632 173.717 174.090 0.432 0.000 1.588 50 c CA -1.609 54.871 56.329 0.253 0.000 1.861 50 c CB 2.415 45.013 42.510 0.147 0.000 1.983 50 c HN 0.548 8.871 8.230 0.154 0.000 0.497 51 A N -1.617 121.424 122.820 0.368 0.000 2.608 51 A HA 0.166 4.859 4.320 0.622 0.000 0.292 51 A C -2.603 175.113 177.584 0.220 0.000 1.066 51 A CA -0.932 51.366 52.037 0.435 0.000 0.676 51 A CB 3.029 22.241 19.000 0.353 0.000 1.277 51 A HN -0.271 8.028 8.150 0.247 0.000 0.413 52 D N -0.043 120.477 120.400 0.200 0.000 2.346 52 D HA 0.088 4.814 4.640 0.144 0.000 0.236 52 D C 0.909 177.189 176.300 -0.034 0.000 1.259 52 D CA -0.633 53.423 54.000 0.094 0.000 0.898 52 D CB -0.015 40.832 40.800 0.078 0.000 1.178 52 D HN -0.317 8.542 8.370 0.285 -0.318 0.457 53 P HA 0.017 4.400 4.420 -0.061 0.000 0.249 53 P C -1.253 176.000 177.300 -0.079 0.000 1.241 53 P CA 0.425 63.489 63.100 -0.060 0.000 0.781 53 P CB 0.415 32.089 31.700 -0.043 0.000 1.088 54 S N -2.322 113.315 115.700 -0.105 0.000 2.690 54 S HA 0.091 4.481 4.470 -0.132 0.000 0.227 54 S C -0.804 173.692 174.600 -0.173 0.000 0.750 54 S CA -0.518 57.609 58.200 -0.121 0.000 1.015 54 S CB 0.088 63.246 63.200 -0.070 0.000 1.556 54 S HN -0.181 7.963 8.310 -0.103 0.104 0.487 55 E N 1.883 121.903 120.200 -0.301 0.000 2.415 55 E HA -0.079 4.155 4.350 -0.194 0.000 0.262 55 E C -0.215 176.121 176.600 -0.440 0.000 1.038 55 E CA 0.654 56.782 56.400 -0.452 0.000 0.921 55 E CB 0.733 29.746 29.700 -1.145 0.000 0.950 55 E HN -0.349 7.819 8.360 -0.321 0.000 0.438 56 E N 2.897 122.964 120.200 -0.221 0.000 2.358 56 E HA -0.188 4.081 4.350 -0.135 0.000 0.195 56 E C 0.032 176.553 176.600 -0.133 0.000 1.010 56 E CA 1.969 58.302 56.400 -0.113 0.000 0.856 56 E CB 0.077 29.791 29.700 0.024 0.000 0.795 56 E HN 0.599 8.918 8.360 -0.069 0.000 0.504 57 W N -7.064 114.145 121.300 -0.151 0.000 2.996 57 W HA 0.039 4.486 4.660 -0.355 0.000 0.270 57 W C -0.547 175.567 176.519 -0.674 0.000 1.280 57 W CA 0.080 57.222 57.345 -0.337 0.000 1.549 57 W CB 0.018 29.395 29.460 -0.139 0.000 1.079 57 W HN -0.529 7.261 8.180 -0.574 0.045 0.629 58 V N 0.721 120.038 119.914 -0.995 0.000 3.235 58 V HA -0.148 3.751 4.120 -0.367 0.000 0.259 58 V C 1.250 177.116 176.094 -0.380 0.000 1.133 58 V CA 2.018 63.924 62.300 -0.657 0.000 1.128 58 V CB 0.021 31.397 31.823 -0.745 0.000 0.757 58 V HN -0.477 6.812 8.190 -1.251 0.150 0.469 59 Q N -2.076 117.498 119.800 -0.376 0.000 2.435 59 Q HA -0.242 3.992 4.340 -0.176 0.000 0.207 59 Q C 1.543 177.430 176.000 -0.187 0.000 0.956 59 Q CA 2.356 58.027 55.803 -0.220 0.000 0.917 59 Q CB -0.143 28.490 28.738 -0.175 0.000 0.997 59 Q HN -0.448 7.520 8.270 -0.440 0.038 0.497 60 K N 1.162 121.388 120.400 -0.291 0.000 2.121 60 K HA -0.109 4.174 4.320 -0.063 0.000 0.203 60 K C 1.963 178.585 176.600 0.037 0.000 1.041 60 K CA 2.275 58.475 56.287 -0.145 0.000 0.969 60 K CB -0.227 32.182 32.500 -0.153 0.000 0.799 60 K HN -0.711 7.190 8.250 -0.486 0.058 0.456 61 Y N -4.047 116.317 120.300 0.106 0.000 2.574 61 Y HA -0.173 4.432 4.550 0.091 0.000 0.294 61 Y C 2.203 178.113 175.900 0.018 0.000 1.142 61 Y CA 0.363 58.544 58.100 0.135 0.000 1.314 61 Y CB -0.891 37.768 38.460 0.332 0.000 0.991 61 Y HN -0.659 7.079 8.280 -0.904 0.000 0.555 62 V N -1.817 118.123 119.914 0.044 0.000 3.085 62 V HA -0.079 3.857 4.120 -0.307 0.000 0.245 62 V C 0.756 176.768 176.094 -0.136 0.000 1.114 62 V CA 0.939 63.161 62.300 -0.130 0.000 1.108 62 V CB 0.240 32.010 31.823 -0.089 0.000 0.798 62 V HN -0.606 7.589 8.190 -0.008 -0.010 0.471 63 S N -1.265 114.387 115.700 -0.081 0.000 2.500 63 S HA -0.233 4.192 4.470 -0.075 0.000 0.239 63 S C 0.661 175.225 174.600 -0.060 0.000 0.989 63 S CA 2.645 60.804 58.200 -0.067 0.000 0.951 63 S CB 0.019 63.190 63.200 -0.048 0.000 0.759 63 S HN -0.656 7.426 8.310 -0.069 0.187 0.523 64 D N -1.412 118.950 120.400 -0.063 0.000 2.399 64 D HA 0.130 4.739 4.640 -0.051 0.000 0.269 64 D C -0.800 175.435 176.300 -0.107 0.000 1.105 64 D CA 0.531 54.498 54.000 -0.054 0.000 0.844 64 D CB 2.283 43.081 40.800 -0.003 0.000 1.372 64 D HN -0.524 7.737 8.370 -0.059 0.073 0.517 65 L N 0.451 121.555 121.223 -0.199 0.000 2.725 65 L HA 0.240 4.433 4.340 -0.246 0.000 0.270 65 L C -0.376 175.917 176.870 -0.962 0.000 1.422 65 L CA -0.258 54.376 54.840 -0.345 0.000 0.770 65 L CB 0.923 42.860 42.059 -0.203 0.000 1.081 65 L HN -0.783 7.245 8.230 -0.186 0.091 0.527 66 E N 0.923 120.701 120.200 -0.703 0.000 2.442 66 E HA -0.015 3.370 4.350 -1.609 0.000 0.195 66 E C -1.110 175.328 176.600 -0.270 0.000 1.030 66 E CA 1.002 56.944 56.400 -0.764 0.000 0.869 66 E CB 0.959 30.494 29.700 -0.275 0.000 0.857 66 E HN 0.083 8.212 8.360 -0.385 0.000 0.505 67 L N -2.830 118.301 121.223 -0.154 0.000 2.429 67 L HA 0.168 4.638 4.340 0.216 0.000 0.254 67 L C -1.308 175.562 176.870 0.001 0.000 1.287 67 L CA 0.635 55.516 54.840 0.067 0.000 0.812 67 L CB -0.037 42.057 42.059 0.059 0.000 0.994 67 L HN -0.602 7.415 8.230 -0.265 0.054 0.581 68 S N 0.178 115.872 115.700 -0.010 0.000 2.631 68 S HA -0.005 4.451 4.470 -0.023 0.000 0.217 68 S C 0.466 175.067 174.600 0.002 0.000 0.958 68 S CA -0.044 58.147 58.200 -0.015 0.000 0.920 68 S CB -0.018 63.168 63.200 -0.023 0.000 0.776 68 S HN 0.329 8.637 8.310 -0.002 0.000 0.517 69 A N 0.000 122.827 122.820 0.012 0.000 2.254 69 A HA 0.000 4.323 4.320 0.005 0.000 0.244 69 A CA 0.000 52.041 52.037 0.007 0.000 0.836 69 A CB 0.000 19.002 19.000 0.003 0.000 0.831 69 A HN 0.000 8.078 8.150 0.025 0.087 0.486