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 1k1z_1_A DATA FIRST_RESID 1 DATA SEQUENCE RAQDKKRNEL GLPKMEVFQE YYGIPPPPGA FGGFLRLNPG DIVELTKAEA DATA SEQUENCE EHNWWEGRNT ATNEVGWFPC NRVHPYVH 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 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 1 R C 0.000 176.297 176.300 -0.005 0.000 0.000 1 R CA 0.000 56.097 56.100 -0.004 0.000 0.000 1 R CB 0.000 30.298 30.300 -0.003 0.000 0.000 2 A N 1.650 124.467 122.820 -0.006 0.000 2.827 2 A HA 0.188 4.505 4.320 -0.005 0.000 0.300 2 A C -1.499 176.081 177.584 -0.007 0.000 1.237 2 A CA -0.257 51.777 52.037 -0.006 0.000 0.964 2 A CB 0.430 19.427 19.000 -0.006 0.000 1.143 2 A HN 0.024 8.170 8.150 -0.006 0.000 0.554 3 Q N -0.218 119.577 119.800 -0.007 0.000 2.337 3 Q HA -0.138 4.196 4.340 -0.010 0.000 0.270 3 Q C -0.301 175.694 176.000 -0.007 0.000 1.002 3 Q CA 1.307 57.105 55.803 -0.008 0.000 0.888 3 Q CB 0.503 29.236 28.738 -0.008 0.000 1.222 3 Q HN -0.406 7.787 8.270 -0.006 0.074 0.400 4 D N 0.758 121.153 120.400 -0.008 0.000 2.837 4 D HA -0.337 4.299 4.640 -0.008 0.000 0.230 4 D C -0.806 175.490 176.300 -0.006 0.000 1.152 4 D CA 1.522 55.517 54.000 -0.007 0.000 0.736 4 D CB -0.316 40.481 40.800 -0.005 0.000 1.084 4 D HN 0.297 8.660 8.370 -0.010 0.000 0.429 5 K N -2.931 117.465 120.400 -0.007 0.000 2.590 5 K HA 0.036 4.353 4.320 -0.005 0.000 0.218 5 K C 0.184 176.780 176.600 -0.007 0.000 1.536 5 K CA 0.630 56.913 56.287 -0.006 0.000 1.013 5 K CB 1.892 34.389 32.500 -0.005 0.000 1.265 5 K HN -0.460 7.761 8.250 -0.008 0.024 0.603 6 K N -1.234 119.161 120.400 -0.009 0.000 2.436 6 K HA 0.051 4.366 4.320 -0.008 0.000 0.198 6 K C -0.360 176.232 176.600 -0.013 0.000 1.174 6 K CA 0.360 56.642 56.287 -0.010 0.000 0.951 6 K CB 1.468 33.962 32.500 -0.010 0.000 1.040 6 K HN -0.506 7.738 8.250 -0.010 0.000 0.536 7 R N 0.162 120.653 120.500 -0.015 0.000 2.242 7 R HA -0.017 4.310 4.340 -0.021 0.000 0.334 7 R C -1.092 175.200 176.300 -0.014 0.000 1.071 7 R CA 0.196 56.285 56.100 -0.018 0.000 0.922 7 R CB -0.094 30.193 30.300 -0.021 0.000 1.023 7 R HN 0.098 8.360 8.270 -0.013 0.000 0.458 8 N N 5.554 124.246 118.700 -0.013 0.000 2.483 8 N HA 0.147 4.882 4.740 -0.007 0.000 0.267 8 N C -1.110 174.395 175.510 -0.008 0.000 0.998 8 N CA -0.256 52.789 53.050 -0.009 0.000 0.918 8 N CB 1.812 40.295 38.487 -0.007 0.000 1.215 8 N HN 0.303 8.673 8.380 -0.016 0.000 0.500 9 E N 2.820 123.017 120.200 -0.004 0.000 2.683 9 E HA 0.241 4.591 4.350 -0.000 0.000 0.224 9 E C -1.351 175.253 176.600 0.006 0.000 1.046 9 E CA -0.574 55.826 56.400 0.000 0.000 0.811 9 E CB -0.861 28.840 29.700 0.001 0.000 1.296 9 E HN 0.503 8.861 8.360 -0.004 0.000 0.421 10 L N -1.470 119.757 121.223 0.006 0.000 2.529 10 L HA 0.449 4.795 4.340 0.009 0.000 0.246 10 L C 0.538 177.414 176.870 0.009 0.000 1.394 10 L CA 0.004 54.848 54.840 0.007 0.000 0.906 10 L CB -0.439 41.623 42.059 0.004 0.000 1.170 10 L HN 0.026 8.258 8.230 0.004 0.000 0.501 11 G N -0.339 108.469 108.800 0.014 0.000 2.132 11 G HA2 -0.293 3.678 3.960 0.019 0.000 0.234 11 G HA3 -0.293 3.673 3.960 0.011 0.000 0.234 11 G C -0.542 174.368 174.900 0.017 0.000 0.989 11 G CA -0.174 44.935 45.100 0.015 0.000 0.676 11 G HN 0.031 8.331 8.290 0.017 0.000 0.522 12 L N 0.689 121.922 121.223 0.017 0.000 2.305 12 L HA 0.326 4.674 4.340 0.014 0.000 0.281 12 L C -1.932 174.954 176.870 0.026 0.000 1.085 12 L CA -2.787 52.063 54.840 0.016 0.000 0.813 12 L CB -0.362 41.701 42.059 0.007 0.000 1.157 12 L HN -0.516 7.683 8.230 0.016 0.040 0.436 13 P HA 0.029 4.492 4.420 0.071 0.000 0.267 13 P C -1.594 175.724 177.300 0.031 0.000 1.200 13 P CA -0.038 63.090 63.100 0.046 0.000 0.772 13 P CB 0.553 32.280 31.700 0.044 0.000 0.855 14 K N 0.238 120.659 120.400 0.036 0.000 2.501 14 K HA 0.597 5.075 4.320 -0.013 -0.166 0.252 14 K C -1.046 175.550 176.600 -0.007 0.000 0.934 14 K CA -0.622 55.670 56.287 0.007 0.000 0.797 14 K CB 4.255 36.764 32.500 0.016 0.000 1.270 14 K HN 0.253 8.537 8.250 0.057 0.000 0.431 15 M N 1.164 120.744 119.600 -0.033 0.000 2.484 15 M HA 0.294 4.840 4.480 -0.085 -0.117 0.289 15 M C -2.323 173.942 176.300 -0.058 0.000 1.206 15 M CA -0.602 54.666 55.300 -0.053 0.000 0.892 15 M CB 5.262 37.841 32.600 -0.035 0.000 1.712 15 M HN 0.270 8.608 8.290 -0.045 -0.076 0.462 16 E N 0.272 120.447 120.200 -0.042 0.000 2.133 16 E HA 0.725 5.237 4.350 -0.106 -0.225 0.274 16 E C -0.055 176.505 176.600 -0.065 0.000 0.930 16 E CA -2.112 54.252 56.400 -0.060 0.000 0.770 16 E CB 1.507 31.210 29.700 0.005 0.000 1.104 16 E HN 0.695 9.016 8.360 -0.066 0.000 0.403 17 V N 3.710 123.560 119.914 -0.108 0.000 2.763 17 V HA -0.276 3.827 4.120 -0.028 0.000 0.306 17 V C -0.011 176.015 176.094 -0.113 0.000 1.059 17 V CA 2.323 64.568 62.300 -0.091 0.000 1.138 17 V CB 0.172 31.905 31.823 -0.150 0.000 0.940 17 V HN 0.021 8.133 8.190 -0.130 0.000 0.489 18 F N 7.285 127.192 119.950 -0.072 0.000 2.602 18 F HA 0.162 4.663 4.527 -0.044 0.000 0.284 18 F C -0.043 175.680 175.800 -0.127 0.000 1.111 18 F CA 1.377 59.336 58.000 -0.069 0.000 1.405 18 F CB 2.130 41.103 39.000 -0.045 0.000 1.121 18 F HN 0.238 8.629 8.300 0.151 0.000 0.603 19 Q N 0.470 120.255 119.800 -0.025 0.000 2.195 19 Q HA 0.140 4.397 4.340 -0.138 0.000 0.250 19 Q C -2.071 173.744 176.000 -0.309 0.000 0.988 19 Q CA -1.801 53.866 55.803 -0.227 0.000 0.911 19 Q CB 2.135 30.586 28.738 -0.478 0.000 1.258 19 Q HN -0.461 7.793 8.270 -0.027 0.000 0.475 20 E N -3.191 116.782 120.200 -0.378 0.000 2.346 20 E HA 0.313 4.689 4.350 -0.342 -0.231 0.239 20 E C -1.394 174.871 176.600 -0.558 0.000 0.943 20 E CA -1.567 54.590 56.400 -0.406 0.000 0.751 20 E CB 0.214 29.752 29.700 -0.270 0.000 1.241 20 E HN 0.117 8.253 8.360 -0.374 0.000 0.423 21 Y N 2.458 122.527 120.300 -0.385 0.000 2.342 21 Y HA 0.119 4.483 4.550 -0.311 0.000 0.334 21 Y C -0.919 174.777 175.900 -0.341 0.000 1.067 21 Y CA -2.025 55.911 58.100 -0.273 0.000 1.128 21 Y CB 2.227 40.770 38.460 0.138 0.000 1.200 21 Y HN -0.253 7.885 8.280 -0.237 0.000 0.464 22 Y N 3.268 123.729 120.300 0.267 0.000 2.553 22 Y HA 0.074 4.745 4.550 0.201 0.000 0.369 22 Y C -0.167 175.787 175.900 0.090 0.000 0.964 22 Y CA -1.623 56.578 58.100 0.167 0.000 1.156 22 Y CB -1.432 37.091 38.460 0.106 0.000 1.218 22 Y HN 0.503 8.842 8.280 0.099 0.000 0.630 23 G N 0.771 109.699 108.800 0.213 0.000 2.159 23 G HA2 -0.366 3.713 3.960 0.199 0.000 0.256 23 G HA3 -0.366 3.652 3.960 0.097 0.000 0.256 23 G C -1.653 172.980 174.900 -0.445 0.000 0.977 23 G CA 0.460 45.559 45.100 -0.002 0.000 0.652 23 G HN 0.198 8.731 8.290 0.404 0.000 0.531 24 I N -1.512 118.739 120.570 -0.532 0.000 2.569 24 I HA 0.319 4.229 4.170 -0.557 -0.074 0.290 24 I C -2.312 173.308 176.117 -0.828 0.000 1.088 24 I CA -4.462 56.513 61.300 -0.541 0.000 1.047 24 I CB 3.036 40.908 38.000 -0.215 0.000 1.237 24 I HN -0.600 7.341 8.210 -0.343 0.063 0.421 25 P HA 0.373 4.574 4.420 -0.365 0.000 0.286 25 P C -2.684 174.274 177.300 -0.570 0.000 1.261 25 P CA -2.513 60.304 63.100 -0.471 0.000 0.821 25 P CB -0.679 30.884 31.700 -0.229 0.000 1.013 26 P HA 0.101 4.370 4.420 -0.251 0.000 0.269 26 P C -1.863 175.346 177.300 -0.152 0.000 1.215 26 P CA -1.184 61.778 63.100 -0.230 0.000 0.780 26 P CB -0.450 31.173 31.700 -0.127 0.000 0.898 27 P HA 0.126 3.932 4.420 -1.024 0.000 0.271 27 P C -1.506 175.478 177.300 -0.527 0.000 1.218 27 P CA -1.266 61.508 63.100 -0.544 0.000 0.780 27 P CB -0.458 30.998 31.700 -0.406 0.000 0.901 28 P HA -0.017 4.234 4.420 -0.282 0.000 0.275 28 P C 0.012 177.100 177.300 -0.354 0.000 1.228 28 P CA 0.044 62.870 63.100 -0.456 0.000 0.786 28 P CB 0.267 31.703 31.700 -0.441 0.000 0.927 29 G N 1.551 110.258 108.800 -0.155 0.000 2.692 29 G HA2 -0.354 3.584 3.960 -0.035 0.000 0.248 29 G HA3 -0.354 3.622 3.960 0.027 0.000 0.248 29 G C -0.876 174.029 174.900 0.008 0.000 1.340 29 G CA -0.538 44.542 45.100 -0.035 0.000 0.896 29 G HN 0.024 8.231 8.290 -0.139 0.000 0.570 30 A N 0.053 122.889 122.820 0.028 0.000 2.923 30 A HA 0.146 4.464 4.320 -0.003 0.000 0.306 30 A C -1.201 176.342 177.584 -0.068 0.000 1.542 30 A CA -0.197 51.832 52.037 -0.014 0.000 1.225 30 A CB -0.937 18.035 19.000 -0.047 0.000 1.147 30 A HN 0.097 8.257 8.150 0.017 0.000 0.542 31 F N 1.896 121.673 119.950 -0.289 0.000 2.514 31 F HA 0.102 4.404 4.527 -0.374 0.000 0.281 31 F C -0.125 175.634 175.800 -0.067 0.000 1.060 31 F CA -0.079 57.646 58.000 -0.459 0.000 1.397 31 F CB 1.745 40.052 39.000 -1.154 0.000 1.129 31 F HN -0.296 8.044 8.300 0.066 0.000 0.620 32 G N -3.553 105.377 108.800 0.216 0.000 2.352 32 G HA2 -0.139 3.957 3.960 0.226 0.000 0.302 32 G HA3 -0.139 4.153 3.960 0.553 0.000 0.302 32 G C -1.039 174.056 174.900 0.325 0.000 1.370 32 G CA -0.779 44.531 45.100 0.349 0.000 0.918 32 G HN -0.516 7.845 8.290 0.118 0.000 0.610 33 G N -2.481 106.476 108.800 0.262 0.000 2.594 33 G HA2 0.062 4.157 3.960 0.224 0.000 0.243 33 G HA3 0.062 4.138 3.960 0.194 0.000 0.243 33 G C -1.311 173.780 174.900 0.317 0.000 1.229 33 G CA -0.792 44.455 45.100 0.244 0.000 0.843 33 G HN -0.139 8.285 8.290 0.224 0.000 0.578 34 F N -0.347 119.704 119.950 0.169 0.000 2.370 34 F HA 0.024 4.717 4.527 0.277 0.000 0.319 34 F C -0.150 175.756 175.800 0.177 0.000 1.129 34 F CA 0.604 58.724 58.000 0.200 0.000 1.109 34 F CB 1.788 40.878 39.000 0.151 0.000 1.262 34 F HN -0.090 8.446 8.300 0.393 0.000 0.534 35 L N 2.219 123.351 121.223 -0.151 0.000 2.346 35 L HA 0.335 4.729 4.340 0.089 0.000 0.274 35 L C -1.418 175.509 176.870 0.095 0.000 1.007 35 L CA -0.972 53.856 54.840 -0.020 0.000 0.818 35 L CB 3.433 45.424 42.059 -0.113 0.000 1.284 35 L HN 0.384 8.009 8.230 -1.008 0.000 0.424 36 R N 3.581 124.169 120.500 0.147 0.000 2.288 36 R HA -0.050 4.615 4.340 0.297 -0.147 0.330 36 R C -0.814 175.518 176.300 0.053 0.000 1.069 36 R CA 0.261 56.475 56.100 0.189 0.000 0.941 36 R CB -0.270 30.160 30.300 0.216 0.000 0.998 36 R HN 0.180 8.521 8.270 0.119 0.000 0.452 37 L N 4.119 125.353 121.223 0.018 0.000 2.317 37 L HA 0.293 4.555 4.340 -0.131 0.000 0.281 37 L C -1.516 175.286 176.870 -0.112 0.000 1.024 37 L CA -0.737 54.039 54.840 -0.106 0.000 0.810 37 L CB 1.740 43.682 42.059 -0.196 0.000 1.240 37 L HN -0.219 8.079 8.230 0.113 0.000 0.427 38 N N 1.400 120.041 118.700 -0.098 0.000 2.225 38 N HA 0.390 5.064 4.740 -0.110 0.000 0.298 38 N C -2.686 172.763 175.510 -0.102 0.000 1.076 38 N CA -2.447 50.556 53.050 -0.078 0.000 0.792 38 N CB 2.798 41.287 38.487 0.003 0.000 1.498 38 N HN -0.446 7.871 8.380 -0.105 0.000 0.474 39 P HA -0.109 4.387 4.420 -0.177 -0.182 0.257 39 P C -0.224 176.997 177.300 -0.133 0.000 1.269 39 P CA 0.656 63.673 63.100 -0.137 0.000 1.122 39 P CB -0.963 30.672 31.700 -0.108 0.000 1.285 40 G N 3.652 112.363 108.800 -0.148 0.000 2.276 40 G HA2 -0.228 3.652 3.960 -0.133 0.000 0.177 40 G HA3 -0.228 3.671 3.960 -0.101 0.000 0.177 40 G C -1.516 173.308 174.900 -0.127 0.000 1.017 40 G CA -0.228 44.796 45.100 -0.126 0.000 0.750 40 G HN -0.102 8.090 8.290 -0.163 0.000 0.506 41 D N 1.384 121.705 120.400 -0.132 0.000 2.217 41 D HA 0.390 4.952 4.640 -0.131 0.000 0.243 41 D C -1.239 174.966 176.300 -0.159 0.000 1.054 41 D CA -1.216 52.703 54.000 -0.134 0.000 0.838 41 D CB 1.530 42.263 40.800 -0.113 0.000 1.162 41 D HN -0.340 7.949 8.370 -0.136 0.000 0.472 42 I N 3.324 123.786 120.570 -0.179 0.000 2.342 42 I HA 0.756 5.149 4.170 -0.185 -0.335 0.291 42 I C -0.883 175.161 176.117 -0.123 0.000 1.010 42 I CA -2.423 58.764 61.300 -0.189 0.000 1.308 42 I CB 0.370 38.206 38.000 -0.274 0.000 1.400 42 I HN 0.572 8.677 8.210 -0.174 0.000 0.488 43 V N 6.601 126.465 119.914 -0.084 0.000 2.735 43 V HA 0.579 4.823 4.120 -0.042 -0.149 0.310 43 V C -1.824 174.275 176.094 0.008 0.000 1.061 43 V CA -3.481 58.800 62.300 -0.032 0.000 0.913 43 V CB 3.411 35.226 31.823 -0.014 0.000 1.005 43 V HN 0.494 8.635 8.190 -0.082 0.000 0.428 44 E N 7.129 127.339 120.200 0.016 0.000 2.216 44 E HA 0.342 4.907 4.350 0.014 -0.207 0.279 44 E C -0.617 176.003 176.600 0.032 0.000 0.997 44 E CA -2.005 54.405 56.400 0.017 0.000 0.817 44 E CB 2.139 31.839 29.700 0.000 0.000 1.096 44 E HN 0.136 8.502 8.360 0.010 0.000 0.393 45 L N 4.646 125.883 121.223 0.024 0.000 2.536 45 L HA -0.102 4.243 4.340 0.009 0.000 0.282 45 L C 0.940 177.805 176.870 -0.009 0.000 1.147 45 L CA 0.359 55.204 54.840 0.009 0.000 0.936 45 L CB -1.595 40.469 42.059 0.008 0.000 1.279 45 L HN 0.508 8.751 8.230 0.023 0.000 0.461 46 T N 2.252 116.785 114.554 -0.037 0.000 2.735 46 T HA -0.143 4.187 4.350 -0.034 0.000 0.256 46 T C 0.289 174.954 174.700 -0.058 0.000 1.042 46 T CA 1.179 63.246 62.100 -0.055 0.000 1.147 46 T CB 0.703 69.516 68.868 -0.091 0.000 0.865 46 T HN -0.186 8.027 8.240 -0.044 0.000 0.421 47 K N 1.662 122.007 120.400 -0.092 0.000 2.565 47 K HA 0.236 4.549 4.320 -0.011 0.000 0.249 47 K C -2.660 173.951 176.600 0.019 0.000 0.958 47 K CA -0.305 55.950 56.287 -0.053 0.000 0.806 47 K CB 2.034 34.475 32.500 -0.099 0.000 1.194 47 K HN -0.576 7.588 8.250 -0.143 0.000 0.434 48 A N 4.272 127.165 122.820 0.122 0.000 2.350 48 A HA 0.372 5.014 4.320 0.537 0.000 0.324 48 A C -1.465 176.283 177.584 0.274 0.000 1.118 48 A CA -0.860 51.374 52.037 0.330 0.000 0.783 48 A CB 1.770 20.938 19.000 0.281 0.000 1.236 48 A HN 0.289 8.492 8.150 0.087 0.000 0.457 49 E N 0.356 120.741 120.200 0.309 0.000 2.355 49 E HA 0.206 4.664 4.350 0.181 0.000 0.261 49 E C -1.236 175.534 176.600 0.284 0.000 0.943 49 E CA -1.137 55.381 56.400 0.196 0.000 0.806 49 E CB 3.101 32.856 29.700 0.091 0.000 1.286 49 E HN 0.092 8.695 8.360 0.405 0.000 0.424 50 A N 0.800 123.752 122.820 0.220 0.000 1.999 50 A HA 0.172 4.659 4.320 0.279 0.000 0.200 50 A C 0.758 178.425 177.584 0.137 0.000 1.363 50 A CA 1.115 53.275 52.037 0.204 0.000 0.844 50 A CB 0.764 19.855 19.000 0.152 0.000 0.954 50 A HN 0.543 8.816 8.150 0.204 0.000 0.481 51 E N -1.931 118.335 120.200 0.110 0.000 2.445 51 E HA -0.005 4.345 4.350 -0.000 0.000 0.189 51 E C -1.159 175.354 176.600 -0.146 0.000 1.069 51 E CA -0.197 56.202 56.400 -0.002 0.000 0.871 51 E CB 0.347 30.033 29.700 -0.023 0.000 0.991 51 E HN -0.049 8.409 8.360 0.163 0.000 0.481 52 H N -1.859 117.149 119.070 -0.103 0.000 2.489 52 H HA 0.212 4.704 4.556 -0.107 0.000 0.343 52 H C -1.065 173.959 175.328 -0.506 0.000 1.086 52 H CA -0.467 55.457 56.048 -0.207 0.000 1.198 52 H CB 2.088 31.756 29.762 -0.157 0.000 1.490 52 H HN -0.372 7.861 8.280 0.088 0.100 0.504 53 N N 1.702 120.220 118.700 -0.305 0.000 2.449 53 N HA -0.008 4.429 4.740 -0.506 0.000 0.191 53 N C -1.636 173.322 175.510 -0.920 0.000 1.161 53 N CA 1.593 54.337 53.050 -0.510 0.000 0.863 53 N CB 0.887 39.220 38.487 -0.257 0.000 0.980 53 N HN 0.288 8.595 8.380 -0.122 0.000 0.458 54 W N -2.963 117.857 121.300 -0.801 0.000 2.915 54 W HA 0.255 4.854 4.660 -0.100 0.000 0.337 54 W C -1.671 174.655 176.519 -0.322 0.000 1.102 54 W CA -0.898 56.215 57.345 -0.387 0.000 1.224 54 W CB 2.907 32.211 29.460 -0.261 0.000 1.416 54 W HN -0.664 7.162 8.180 -0.429 0.097 0.503 55 W N -0.732 120.817 121.300 0.416 0.000 2.882 55 W HA 0.296 5.100 4.660 0.241 0.000 0.345 55 W C -1.922 174.318 176.519 -0.465 0.000 1.125 55 W CA -1.248 56.125 57.345 0.047 0.000 1.167 55 W CB 3.981 33.337 29.460 -0.173 0.000 1.431 55 W HN -0.079 8.518 8.180 0.695 0.000 0.543 56 E N -0.529 119.309 120.200 -0.603 0.000 2.191 56 E HA 0.971 4.947 4.350 -0.964 -0.204 0.274 56 E C -0.394 175.943 176.600 -0.438 0.000 0.948 56 E CA -1.971 53.889 56.400 -0.900 0.000 0.802 56 E CB 4.270 33.204 29.700 -1.278 0.000 1.137 56 E HN 0.072 8.221 8.360 -0.352 0.000 0.397 57 G N 1.203 109.882 108.800 -0.202 0.000 2.727 57 G HA2 0.627 4.754 3.960 -0.018 0.000 0.289 57 G HA3 0.627 4.775 3.960 0.313 0.000 0.289 57 G C -3.236 171.717 174.900 0.088 0.000 1.418 57 G CA -0.130 45.012 45.100 0.069 0.000 0.818 57 G HN 0.212 8.397 8.290 -0.175 0.000 0.486 58 R N -0.826 119.716 120.500 0.070 0.000 2.502 58 R HA 0.494 5.036 4.340 0.019 -0.190 0.298 58 R C -1.575 174.727 176.300 0.002 0.000 1.018 58 R CA -1.289 54.824 56.100 0.021 0.000 0.899 58 R CB 3.395 33.692 30.300 -0.005 0.000 1.181 58 R HN 0.111 8.430 8.270 0.081 0.000 0.444 59 N N 7.202 125.890 118.700 -0.020 0.000 2.520 59 N HA 0.064 4.767 4.740 -0.062 0.000 0.273 59 N C -0.388 175.098 175.510 -0.040 0.000 1.155 59 N CA 0.317 53.338 53.050 -0.049 0.000 0.967 59 N CB 1.774 40.220 38.487 -0.067 0.000 1.092 59 N HN 0.091 8.462 8.380 -0.015 0.000 0.457 60 T N 5.551 120.074 114.554 -0.053 0.000 3.088 60 T HA -0.082 4.246 4.350 -0.037 0.000 0.259 60 T C 0.924 175.598 174.700 -0.043 0.000 1.122 60 T CA 2.023 64.094 62.100 -0.048 0.000 1.095 60 T CB 0.154 68.983 68.868 -0.064 0.000 0.930 60 T HN 0.057 8.257 8.240 -0.068 0.000 0.508 61 A N 0.980 123.773 122.820 -0.045 0.000 1.911 61 A HA -0.021 4.279 4.320 -0.034 0.000 0.212 61 A C 0.917 178.492 177.584 -0.016 0.000 1.189 61 A CA 2.719 54.736 52.037 -0.033 0.000 0.639 61 A CB 0.167 19.145 19.000 -0.037 0.000 0.839 61 A HN -0.167 8.199 8.150 -0.054 -0.249 0.449 62 T N -3.464 111.083 114.554 -0.012 0.000 3.037 62 T HA -0.075 4.280 4.350 0.009 0.000 0.251 62 T C 0.578 175.280 174.700 0.003 0.000 1.079 62 T CA -0.191 61.911 62.100 0.004 0.000 1.067 62 T CB 0.655 69.533 68.868 0.017 0.000 0.948 62 T HN -0.608 7.619 8.240 -0.022 0.000 0.496 63 N N 0.502 119.198 118.700 -0.007 0.000 2.740 63 N HA -0.414 4.417 4.740 -0.011 -0.097 0.248 63 N C -1.609 173.902 175.510 0.002 0.000 1.062 63 N CA 1.488 54.534 53.050 -0.005 0.000 0.704 63 N CB -0.769 37.716 38.487 -0.004 0.000 0.968 63 N HN -0.138 8.194 8.380 -0.015 0.040 0.547 64 E N -3.065 117.137 120.200 0.003 0.000 2.408 64 E HA 0.286 4.642 4.350 0.011 0.000 0.275 64 E C -2.171 174.433 176.600 0.007 0.000 0.935 64 E CA -1.285 55.122 56.400 0.011 0.000 0.775 64 E CB 4.059 33.775 29.700 0.027 0.000 1.277 64 E HN -0.636 7.716 8.360 -0.002 0.007 0.455 65 V N -0.310 119.607 119.914 0.005 0.000 2.612 65 V HA 1.078 5.399 4.120 -0.002 -0.202 0.301 65 V C -0.602 175.488 176.094 -0.007 0.000 1.046 65 V CA -3.227 59.064 62.300 -0.015 0.000 0.946 65 V CB 2.098 33.888 31.823 -0.054 0.000 1.003 65 V HN 0.177 8.374 8.190 0.010 0.000 0.459 66 G N 3.023 111.810 108.800 -0.022 0.000 2.608 66 G HA2 0.428 4.561 3.960 0.042 0.000 0.291 66 G HA3 0.428 4.390 3.960 0.003 0.000 0.291 66 G C -2.847 172.032 174.900 -0.035 0.000 1.425 66 G CA 0.112 45.212 45.100 0.000 0.000 0.787 66 G HN -0.126 8.163 8.290 -0.002 0.000 0.484 67 W N -0.780 120.566 121.300 0.077 0.000 2.469 67 W HA 0.755 5.644 4.660 0.053 -0.198 0.320 67 W C -0.748 175.942 176.519 0.284 0.000 1.086 67 W CA -0.682 56.741 57.345 0.130 0.000 1.211 67 W CB 2.450 31.977 29.460 0.113 0.000 1.298 67 W HN -0.511 7.851 8.180 0.303 0.000 0.525 68 F N -2.852 117.436 119.950 0.564 0.000 2.744 68 F HA 0.550 5.543 4.527 0.777 0.000 0.311 68 F C -2.897 173.195 175.800 0.487 0.000 1.144 68 F CA -2.424 55.882 58.000 0.510 0.000 0.938 68 F CB 0.744 39.851 39.000 0.178 0.000 1.292 68 F HN 0.760 9.152 8.300 0.154 0.000 0.444 69 P HA 0.242 4.974 4.420 0.519 0.000 0.275 69 P C -0.474 176.960 177.300 0.222 0.000 1.228 69 P CA -0.695 62.587 63.100 0.302 0.000 0.786 69 P CB 0.862 32.614 31.700 0.086 0.000 0.927 70 C N 0.382 119.560 119.300 -0.203 0.000 2.464 70 C HA -0.204 4.142 4.460 -0.190 0.000 0.278 70 C C 1.609 176.492 174.990 -0.178 0.000 1.375 70 C CA 1.821 60.587 59.018 -0.421 0.000 1.761 70 C CB -0.296 26.754 27.740 -1.149 0.000 1.944 70 C HN 0.682 8.668 8.230 -0.407 0.000 0.509 71 N N -0.077 118.548 118.700 -0.126 0.000 2.270 71 N HA -0.246 4.451 4.740 -0.071 0.000 0.181 71 N C 0.765 176.281 175.510 0.011 0.000 1.016 71 N CA 2.243 55.261 53.050 -0.053 0.000 0.870 71 N CB -1.006 37.459 38.487 -0.038 0.000 0.979 71 N HN 0.141 8.415 8.380 -0.133 0.026 0.431 72 R N -2.619 117.926 120.500 0.075 0.000 2.293 72 R HA -0.098 4.271 4.340 0.048 0.000 0.219 72 R C -1.467 174.904 176.300 0.118 0.000 1.091 72 R CA 0.626 56.785 56.100 0.099 0.000 1.004 72 R CB -0.382 30.034 30.300 0.192 0.000 0.865 72 R HN 0.068 8.378 8.270 0.098 0.019 0.469 73 V N -8.966 111.034 119.914 0.144 0.000 3.074 73 V HA 0.261 4.525 4.120 0.241 0.000 0.314 73 V C -2.127 174.101 176.094 0.224 0.000 1.117 73 V CA -2.925 59.488 62.300 0.188 0.000 1.014 73 V CB 3.009 34.920 31.823 0.148 0.000 1.057 73 V HN -0.805 7.273 8.190 0.116 0.182 0.438 74 H N 0.630 119.810 119.070 0.184 0.000 2.679 74 H HA 0.535 5.125 4.556 0.056 0.000 0.360 74 H C -2.469 172.883 175.328 0.041 0.000 1.105 74 H CA -2.495 53.636 56.048 0.138 0.000 1.196 74 H CB 3.386 33.349 29.762 0.335 0.000 1.636 74 H HN 0.074 8.544 8.280 0.317 0.000 0.531 75 P HA -0.180 3.997 4.420 -0.405 0.000 0.262 75 P C -1.568 175.260 177.300 -0.787 0.000 1.182 75 P CA 0.507 63.190 63.100 -0.696 0.000 0.761 75 P CB 0.650 31.788 31.700 -0.936 0.000 0.795 76 Y N 6.064 126.082 120.300 -0.469 0.000 2.200 76 Y HA -0.176 4.441 4.550 -0.266 -0.227 0.290 76 Y C -0.144 175.622 175.900 -0.223 0.000 1.137 76 Y CA 2.129 60.056 58.100 -0.288 0.000 1.163 76 Y CB 1.236 39.594 38.460 -0.170 0.000 0.988 76 Y HN -0.269 7.929 8.280 -0.136 0.000 0.518 77 V N -3.689 116.064 119.914 -0.269 0.000 2.969 77 V HA 0.118 4.074 4.120 -0.272 0.000 0.304 77 V C -2.404 173.660 176.094 -0.049 0.000 1.192 77 V CA -0.542 61.625 62.300 -0.222 0.000 0.962 77 V CB 1.662 33.389 31.823 -0.159 0.000 1.045 77 V HN -0.485 7.605 8.190 -0.167 0.000 0.428 78 H N 0.000 119.028 119.070 -0.070 0.000 2.539 78 H HA 0.000 4.537 4.556 -0.032 0.000 0.296 78 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 78 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 78 H HN 0.000 8.297 8.280 0.029 0.000 0.496