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 1kef_1_A DATA FIRST_RESID 1 DATA SEQUENCE EYEEITLERG NSGLGFSIAG GTDNPHIGDD PSIFITKIIP GGAAAQDGRL DATA SEQUENCE RVNDSILFVN EVDVREVTHS AAVEALKEAG SIVRLYVMRR KPP 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 E HA 0.000 4.260 4.350 -0.150 0.000 0.291 1 E C 0.000 176.453 176.600 -0.245 0.000 1.382 1 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 Y N 0.173 120.432 120.300 -0.067 0.000 2.361 2 Y HA 0.125 4.616 4.550 -0.099 0.000 0.337 2 Y C -1.136 174.650 175.900 -0.191 0.000 0.965 2 Y CA -0.317 57.705 58.100 -0.131 0.000 1.091 2 Y CB 2.152 40.519 38.460 -0.154 0.000 1.182 2 Y HN -0.284 8.058 8.280 0.103 0.000 0.450 3 E N 6.098 126.256 120.200 -0.070 0.000 2.376 3 E HA 0.271 4.556 4.350 -0.109 0.000 0.236 3 E C -1.448 175.032 176.600 -0.200 0.000 0.962 3 E CA -1.403 54.928 56.400 -0.115 0.000 0.768 3 E CB 1.240 30.892 29.700 -0.079 0.000 1.236 3 E HN 0.173 8.501 8.360 -0.052 0.000 0.431 4 E N 3.286 123.280 120.200 -0.343 0.000 2.217 4 E HA 0.026 4.322 4.350 -0.359 -0.162 0.279 4 E C -0.486 176.041 176.600 -0.122 0.000 1.068 4 E CA -0.320 55.864 56.400 -0.360 0.000 0.882 4 E CB -0.055 29.323 29.700 -0.537 0.000 1.039 4 E HN 0.334 8.502 8.360 -0.321 0.000 0.418 5 I N 8.367 128.910 120.570 -0.044 0.000 2.412 5 I HA 0.243 4.399 4.170 -0.023 0.000 0.279 5 I C -0.811 175.328 176.117 0.038 0.000 1.063 5 I CA -1.393 59.900 61.300 -0.012 0.000 1.193 5 I CB 0.051 38.033 38.000 -0.030 0.000 1.370 5 I HN 0.267 8.465 8.210 -0.021 0.000 0.479 6 T N 10.183 124.759 114.554 0.036 0.000 2.743 6 T HA -0.075 4.321 4.350 0.077 0.000 0.290 6 T C -0.598 174.136 174.700 0.057 0.000 0.908 6 T CA 1.377 63.511 62.100 0.056 0.000 1.092 6 T CB -0.597 68.298 68.868 0.045 0.000 0.882 6 T HN 0.169 8.417 8.240 0.013 0.000 0.531 7 L N 4.757 126.026 121.223 0.077 0.000 2.347 7 L HA 0.377 4.759 4.340 0.070 0.000 0.268 7 L C -0.526 176.382 176.870 0.063 0.000 1.019 7 L CA -2.078 52.811 54.840 0.082 0.000 0.806 7 L CB 2.528 44.666 42.059 0.131 0.000 1.339 7 L HN 0.108 8.285 8.230 0.089 0.107 0.463 8 E N -1.483 118.748 120.200 0.052 0.000 2.285 8 E HA 0.210 4.680 4.350 0.034 -0.100 0.254 8 E C -0.392 176.222 176.600 0.025 0.000 1.011 8 E CA -1.835 54.586 56.400 0.034 0.000 0.873 8 E CB 1.972 31.688 29.700 0.026 0.000 1.229 8 E HN 0.272 8.666 8.360 0.058 0.000 0.422 9 R N 0.448 120.955 120.500 0.012 0.000 2.073 9 R HA -0.296 4.039 4.340 -0.009 0.000 0.234 9 R C 1.055 177.349 176.300 -0.011 0.000 1.134 9 R CA 2.349 58.447 56.100 -0.003 0.000 0.952 9 R CB -0.426 29.872 30.300 -0.002 0.000 0.850 9 R HN 0.371 8.650 8.270 0.014 0.000 0.433 10 G N -1.581 107.217 108.800 -0.003 0.000 4.610 10 G HA2 -0.414 3.547 3.960 0.002 0.000 0.323 10 G HA3 -0.414 3.675 3.960 -0.007 -0.134 0.323 10 G C -0.561 174.333 174.900 -0.010 0.000 1.377 10 G CA 0.666 45.763 45.100 -0.005 0.000 1.023 10 G HN 0.059 8.351 8.290 0.004 0.000 0.755 11 N N -0.767 117.921 118.700 -0.020 0.000 2.961 11 N HA 0.191 4.921 4.740 -0.017 0.000 0.245 11 N C -1.436 174.054 175.510 -0.033 0.000 1.404 11 N CA -0.603 52.435 53.050 -0.021 0.000 0.880 11 N CB 2.051 40.529 38.487 -0.015 0.000 1.461 11 N HN 0.111 8.376 8.380 -0.028 0.099 0.510 12 S N -0.123 115.559 115.700 -0.030 0.000 3.851 12 S HA -0.274 4.180 4.470 -0.028 0.000 0.629 12 S C 0.720 175.292 174.600 -0.047 0.000 2.251 12 S CA 1.262 59.441 58.200 -0.036 0.000 3.800 12 S CB -0.425 62.753 63.200 -0.037 0.000 0.245 12 S HN 0.397 8.693 8.310 -0.022 0.000 0.939 13 G N 1.129 109.892 108.800 -0.062 0.000 2.622 13 G HA2 0.046 3.971 3.960 -0.059 0.000 0.206 13 G HA3 0.046 3.957 3.960 -0.083 0.000 0.206 13 G C -0.561 174.269 174.900 -0.117 0.000 1.458 13 G CA 0.521 45.574 45.100 -0.078 0.000 0.919 13 G HN 0.133 8.387 8.290 -0.060 0.000 0.508 14 L N -1.859 119.250 121.223 -0.190 0.000 3.031 14 L HA 0.256 4.457 4.340 -0.232 0.000 0.167 14 L C 0.299 176.962 176.870 -0.346 0.000 1.203 14 L CA 1.088 55.737 54.840 -0.317 0.000 0.857 14 L CB 1.561 43.318 42.059 -0.502 0.000 1.368 14 L HN -0.256 7.866 8.230 -0.181 0.000 0.534 15 G N -4.096 104.471 108.800 -0.389 0.000 4.386 15 G HA2 -0.148 3.726 3.960 -0.142 0.000 0.185 15 G HA3 -0.148 3.661 3.960 -0.252 0.000 0.185 15 G C -1.292 173.476 174.900 -0.221 0.000 1.725 15 G CA 0.066 45.003 45.100 -0.272 0.000 0.941 15 G HN -0.417 7.608 8.290 -0.441 0.000 0.315 16 F N -0.045 119.903 119.950 -0.004 0.000 2.379 16 F HA 0.741 5.379 4.527 -0.006 -0.114 0.332 16 F C -0.439 175.347 175.800 -0.023 0.000 1.096 16 F CA -2.819 55.176 58.000 -0.008 0.000 1.105 16 F CB 1.305 40.304 39.000 -0.002 0.000 1.189 16 F HN -0.471 6.959 8.300 -1.449 0.000 0.515 17 S N 2.172 117.935 115.700 0.105 0.000 2.505 17 S HA 0.181 4.624 4.470 -0.046 0.000 0.276 17 S C -0.800 173.838 174.600 0.063 0.000 1.274 17 S CA 0.190 58.403 58.200 0.020 0.000 1.053 17 S CB -0.219 62.975 63.200 -0.010 0.000 0.919 17 S HN 0.386 8.790 8.310 0.157 0.000 0.490 18 I N -2.516 118.053 120.570 -0.001 0.000 2.498 18 I HA 0.246 4.465 4.170 0.082 0.000 0.301 18 I C -0.768 175.244 176.117 -0.175 0.000 0.984 18 I CA -2.139 59.172 61.300 0.018 0.000 1.204 18 I CB 1.425 39.489 38.000 0.107 0.000 1.362 18 I HN 0.218 8.390 8.210 -0.062 0.000 0.471 19 A N 2.366 125.151 122.820 -0.059 0.000 2.276 19 A HA 0.353 4.439 4.320 -0.390 0.000 0.300 19 A C -0.475 177.189 177.584 0.133 0.000 1.235 19 A CA -1.389 50.626 52.037 -0.035 0.000 0.867 19 A CB 1.304 20.420 19.000 0.194 0.000 1.137 19 A HN -0.144 7.950 8.150 0.055 0.089 0.527 20 G N 0.350 109.282 108.800 0.219 0.000 2.599 20 G HA2 0.096 4.258 3.960 0.229 0.000 0.264 20 G HA3 0.096 4.408 3.960 0.510 -0.046 0.264 20 G C -0.950 174.094 174.900 0.240 0.000 1.200 20 G CA -0.326 44.960 45.100 0.309 0.000 0.896 20 G HN 0.020 8.397 8.290 0.145 0.000 0.536 21 G N -1.801 107.095 108.800 0.159 0.000 2.675 21 G HA2 0.185 4.239 3.960 0.156 0.000 0.202 21 G HA3 0.185 4.303 3.960 0.146 -0.070 0.202 21 G C 0.419 175.367 174.900 0.080 0.000 1.252 21 G CA 1.555 46.737 45.100 0.136 0.000 0.627 21 G HN 0.217 8.572 8.290 0.109 0.000 0.921 22 T N 1.666 116.244 114.554 0.040 0.000 2.929 22 T HA -0.173 4.191 4.350 0.023 0.000 0.271 22 T C -0.181 174.521 174.700 0.004 0.000 1.085 22 T CA 3.215 65.323 62.100 0.013 0.000 1.125 22 T CB 0.063 68.925 68.868 -0.010 0.000 0.874 22 T HN -0.270 7.991 8.240 0.035 0.000 0.494 23 D N -0.435 119.963 120.400 -0.003 0.000 2.932 23 D HA 0.044 4.686 4.640 0.003 0.000 0.294 23 D C -0.814 175.519 176.300 0.055 0.000 1.119 23 D CA 0.508 54.506 54.000 -0.004 0.000 0.980 23 D CB 2.188 42.949 40.800 -0.066 0.000 1.361 23 D HN -0.577 7.751 8.370 -0.002 0.041 0.466 24 N N 0.287 119.060 118.700 0.122 0.000 2.800 24 N HA 0.451 5.276 4.740 0.141 0.000 0.240 24 N C -2.588 173.055 175.510 0.223 0.000 1.096 24 N CA -2.587 50.589 53.050 0.209 0.000 0.877 24 N CB 1.382 40.092 38.487 0.371 0.000 1.138 24 N HN -0.689 7.743 8.380 0.087 0.000 0.509 25 P HA 0.023 4.707 4.420 0.164 -0.166 0.263 25 P C -0.673 176.706 177.300 0.132 0.000 1.345 25 P CA 0.538 63.719 63.100 0.134 0.000 1.119 25 P CB -0.642 31.104 31.700 0.076 0.000 1.363 26 H N 3.939 123.060 119.070 0.084 0.000 2.357 26 H HA -0.191 4.387 4.556 0.037 0.000 0.301 26 H C 0.761 176.103 175.328 0.024 0.000 1.082 26 H CA 2.806 58.887 56.048 0.055 0.000 1.342 26 H CB 0.831 30.635 29.762 0.070 0.000 1.389 26 H HN -0.045 8.434 8.280 0.332 0.000 0.511 27 I N -1.999 118.657 120.570 0.144 0.000 2.499 27 I HA 0.060 4.214 4.170 -0.026 0.000 0.296 27 I C 0.700 176.803 176.117 -0.024 0.000 0.992 27 I CA -1.302 59.992 61.300 -0.011 0.000 1.297 27 I CB 0.163 38.051 38.000 -0.186 0.000 1.410 27 I HN -0.715 7.618 8.210 0.206 0.000 0.507 28 G N 4.486 113.250 108.800 -0.060 0.000 3.444 28 G HA2 0.031 3.979 3.960 -0.020 0.000 0.315 28 G HA3 0.031 3.966 3.960 -0.041 0.000 0.315 28 G C -1.353 173.507 174.900 -0.067 0.000 1.079 28 G CA 0.070 45.143 45.100 -0.045 0.000 1.500 28 G HN 0.436 8.674 8.290 -0.087 0.000 0.518 29 D N 1.248 121.609 120.400 -0.064 0.000 2.435 29 D HA 0.035 4.652 4.640 -0.039 0.000 0.159 29 D C -1.111 175.193 176.300 0.008 0.000 1.452 29 D CA 1.136 55.100 54.000 -0.060 0.000 1.417 29 D CB 1.259 41.974 40.800 -0.142 0.000 2.058 29 D HN -0.135 8.211 8.370 -0.039 0.000 0.311 30 D N -2.078 118.358 120.400 0.061 0.000 2.570 30 D HA 0.379 5.076 4.640 0.095 0.000 0.244 30 D C -1.556 174.861 176.300 0.195 0.000 1.178 30 D CA -2.065 52.022 54.000 0.146 0.000 0.881 30 D CB 2.182 43.110 40.800 0.214 0.000 1.453 30 D HN -0.496 7.883 8.370 0.015 0.000 0.447 31 P HA -0.005 4.399 4.420 0.122 0.090 0.242 31 P C -0.717 176.653 177.300 0.116 0.000 1.197 31 P CA 0.359 63.530 63.100 0.119 0.000 0.765 31 P CB 0.719 32.457 31.700 0.064 0.000 0.936 32 S N -1.012 114.767 115.700 0.131 0.000 2.580 32 S HA -0.197 4.337 4.470 -0.082 -0.113 0.266 32 S C -0.143 174.389 174.600 -0.114 0.000 1.354 32 S CA 1.253 59.412 58.200 -0.068 0.000 1.008 32 S CB 0.781 63.825 63.200 -0.259 0.000 0.898 32 S HN -0.619 7.751 8.310 0.205 0.063 0.555 33 I N 2.504 122.919 120.570 -0.258 0.000 2.307 33 I HA 0.179 4.594 4.170 0.058 -0.210 0.287 33 I C -1.461 174.525 176.117 -0.217 0.000 1.054 33 I CA -2.762 58.476 61.300 -0.104 0.000 1.218 33 I CB -1.377 36.603 38.000 -0.034 0.000 1.398 33 I HN -0.013 8.043 8.210 -0.257 0.000 0.475 34 F N 7.164 127.133 119.950 0.033 0.000 2.385 34 F HA 0.229 4.903 4.527 0.010 -0.141 0.360 34 F C -0.144 175.662 175.800 0.011 0.000 1.122 34 F CA -1.536 56.476 58.000 0.019 0.000 1.090 34 F CB 0.651 39.666 39.000 0.025 0.000 1.150 34 F HN -0.052 8.448 8.300 0.334 0.000 0.472 35 I N 5.332 125.967 120.570 0.108 0.000 2.648 35 I HA -0.330 3.903 4.170 0.104 0.000 0.284 35 I C 0.044 176.213 176.117 0.086 0.000 1.153 35 I CA 1.838 63.178 61.300 0.067 0.000 1.426 35 I CB -0.068 37.882 38.000 -0.084 0.000 1.381 35 I HN 0.440 8.568 8.210 0.047 0.110 0.571 36 T N 7.537 122.143 114.554 0.086 0.000 3.252 36 T HA 0.126 4.525 4.350 0.081 0.000 0.233 36 T C -0.173 174.570 174.700 0.072 0.000 0.975 36 T CA 1.325 63.473 62.100 0.080 0.000 1.318 36 T CB 0.808 69.724 68.868 0.081 0.000 1.014 36 T HN 0.634 8.934 8.240 0.100 0.000 0.418 37 K N 0.457 120.912 120.400 0.091 0.000 2.385 37 K HA 0.333 4.694 4.320 0.069 0.000 0.248 37 K C -2.586 174.099 176.600 0.142 0.000 0.955 37 K CA -1.820 54.520 56.287 0.089 0.000 0.816 37 K CB 3.510 36.051 32.500 0.069 0.000 1.250 37 K HN -0.560 7.748 8.250 0.098 0.000 0.434 38 I N 2.416 123.061 120.570 0.125 0.000 2.328 38 I HA 0.341 4.678 4.170 0.277 0.000 0.287 38 I C -0.962 175.216 176.117 0.103 0.000 1.012 38 I CA -2.124 59.277 61.300 0.169 0.000 1.195 38 I CB 0.824 38.912 38.000 0.146 0.000 1.350 38 I HN 0.261 8.522 8.210 0.084 0.000 0.464 39 I N 9.841 130.461 120.570 0.083 0.000 2.365 39 I HA 0.254 4.448 4.170 0.040 0.000 0.291 39 I C -1.712 174.426 176.117 0.034 0.000 1.004 39 I CA -3.314 58.010 61.300 0.041 0.000 1.311 39 I CB 0.063 38.072 38.000 0.015 0.000 1.401 39 I HN -0.264 8.006 8.210 0.099 0.000 0.491 40 P HA -0.172 4.267 4.420 0.032 0.000 0.266 40 P C 0.143 177.450 177.300 0.011 0.000 1.186 40 P CA 0.346 63.459 63.100 0.023 0.000 0.767 40 P CB 0.289 32.000 31.700 0.018 0.000 0.820 41 G N 1.735 110.543 108.800 0.012 0.000 2.697 41 G HA2 -0.334 3.630 3.960 0.007 0.000 0.240 41 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.240 41 G C 0.410 175.303 174.900 -0.011 0.000 1.346 41 G CA -0.695 44.406 45.100 0.002 0.000 0.887 41 G HN 0.034 8.336 8.290 0.020 0.000 0.569 42 G N -2.669 106.118 108.800 -0.022 0.000 2.900 42 G HA2 -0.418 3.680 3.960 -0.044 0.000 0.223 42 G HA3 -0.418 3.566 3.960 -0.071 -0.067 0.223 42 G C -0.915 173.957 174.900 -0.046 0.000 1.293 42 G CA 0.882 45.954 45.100 -0.047 0.000 0.792 42 G HN 0.180 8.461 8.290 -0.015 0.000 0.527 43 A N 0.246 123.049 122.820 -0.029 0.000 2.011 43 A HA 0.007 4.333 4.320 0.010 0.000 0.183 43 A C -0.131 177.495 177.584 0.070 0.000 2.000 43 A CA 1.455 53.491 52.037 -0.001 0.000 1.623 43 A CB -0.570 18.408 19.000 -0.038 0.000 1.510 43 A HN -0.382 7.672 8.150 -0.018 0.086 0.297 44 A N -0.011 122.874 122.820 0.109 0.000 1.930 44 A HA -0.204 4.301 4.320 0.309 0.000 0.217 44 A C 1.268 178.928 177.584 0.125 0.000 1.175 44 A CA 2.892 55.065 52.037 0.227 0.000 0.627 44 A CB -0.322 18.897 19.000 0.366 0.000 0.815 44 A HN 0.494 8.654 8.150 0.017 0.000 0.443 45 A N -4.553 118.314 122.820 0.078 0.000 2.178 45 A HA -0.200 4.150 4.320 0.050 0.000 0.218 45 A C 1.874 179.483 177.584 0.041 0.000 1.157 45 A CA 1.996 54.064 52.037 0.050 0.000 0.689 45 A CB -0.689 18.332 19.000 0.035 0.000 0.787 45 A HN -0.065 8.124 8.150 0.066 0.000 0.465 46 Q N -1.577 118.250 119.800 0.045 0.000 2.062 46 Q HA -0.196 4.161 4.340 0.027 0.000 0.196 46 Q C 1.648 177.671 176.000 0.037 0.000 0.967 46 Q CA 1.937 57.762 55.803 0.036 0.000 0.832 46 Q CB -0.275 28.484 28.738 0.035 0.000 0.899 46 Q HN -0.509 7.602 8.270 0.057 0.193 0.442 47 D N -0.912 119.518 120.400 0.049 0.000 2.103 47 D HA -0.094 4.565 4.640 0.031 0.000 0.199 47 D C 1.354 177.672 176.300 0.031 0.000 0.978 47 D CA 1.014 55.038 54.000 0.039 0.000 0.829 47 D CB 0.814 41.642 40.800 0.047 0.000 0.981 47 D HN -0.594 7.815 8.370 0.066 0.000 0.464 48 G N -2.669 106.154 108.800 0.039 0.000 2.295 48 G HA2 -0.408 3.575 3.960 0.037 0.000 0.287 48 G HA3 -0.408 3.567 3.960 0.025 0.000 0.287 48 G C -0.476 174.434 174.900 0.017 0.000 1.055 48 G CA 0.620 45.738 45.100 0.029 0.000 0.922 48 G HN -0.165 8.158 8.290 0.055 0.000 0.503 49 R N -2.270 118.236 120.500 0.011 0.000 2.769 49 R HA 0.072 4.408 4.340 -0.005 0.000 0.191 49 R C -1.065 175.219 176.300 -0.026 0.000 0.881 49 R CA -0.013 56.083 56.100 -0.006 0.000 1.133 49 R CB 1.249 31.544 30.300 -0.008 0.000 1.607 49 R HN 0.004 8.286 8.270 0.021 0.000 0.613 50 L N 2.064 123.263 121.223 -0.040 0.000 2.640 50 L HA -0.216 4.054 4.340 -0.116 0.000 0.280 50 L C 0.172 176.978 176.870 -0.107 0.000 1.229 50 L CA 0.740 55.515 54.840 -0.109 0.000 0.919 50 L CB 0.210 42.158 42.059 -0.185 0.000 1.168 50 L HN -0.201 8.021 8.230 -0.015 0.000 0.496 51 R N 5.862 126.292 120.500 -0.115 0.000 2.349 51 R HA 0.116 4.423 4.340 -0.055 0.000 0.299 51 R C -0.938 175.302 176.300 -0.101 0.000 1.027 51 R CA -1.023 55.029 56.100 -0.081 0.000 0.958 51 R CB 0.755 31.021 30.300 -0.056 0.000 1.047 51 R HN 0.127 8.318 8.270 -0.132 0.000 0.468 52 V N -0.643 119.237 119.914 -0.057 0.000 3.139 52 V HA -0.161 3.929 4.120 -0.050 0.000 0.307 52 V C -0.136 175.955 176.094 -0.006 0.000 1.095 52 V CA 0.240 62.522 62.300 -0.030 0.000 1.160 52 V CB 0.448 32.273 31.823 0.003 0.000 1.003 52 V HN 0.025 8.193 8.190 -0.037 0.000 0.489 53 N N -0.942 117.776 118.700 0.029 0.000 2.747 53 N HA -0.470 4.470 4.740 0.126 -0.124 0.249 53 N C -1.935 173.633 175.510 0.097 0.000 1.107 53 N CA 1.308 54.406 53.050 0.081 0.000 0.707 53 N CB -0.312 38.211 38.487 0.060 0.000 1.054 53 N HN 0.014 8.413 8.380 0.031 0.000 0.555 54 D N -1.661 118.758 120.400 0.031 0.000 2.329 54 D HA 0.193 4.832 4.640 -0.003 0.000 0.232 54 D C -0.780 175.481 176.300 -0.063 0.000 1.088 54 D CA -0.617 53.368 54.000 -0.024 0.000 0.835 54 D CB 1.650 42.392 40.800 -0.097 0.000 1.078 54 D HN -0.314 8.029 8.370 -0.002 0.026 0.495 55 S N 5.823 121.447 115.700 -0.127 0.000 2.423 55 S HA 0.097 4.370 4.470 -0.620 -0.175 0.302 55 S C 0.214 174.677 174.600 -0.229 0.000 1.143 55 S CA -0.125 57.835 58.200 -0.400 0.000 1.080 55 S CB -0.017 62.841 63.200 -0.571 0.000 1.081 55 S HN 0.630 8.908 8.310 -0.052 0.000 0.522 56 I N 8.683 129.147 120.570 -0.178 0.000 2.662 56 I HA -0.332 3.836 4.170 -0.004 0.000 0.285 56 I C -1.422 174.663 176.117 -0.053 0.000 1.161 56 I CA 1.620 62.885 61.300 -0.058 0.000 1.415 56 I CB -0.672 37.321 38.000 -0.011 0.000 1.385 56 I HN 0.782 8.866 8.210 -0.211 0.000 0.552 57 L N 3.900 125.160 121.223 0.061 0.000 2.781 57 L HA 0.302 4.832 4.340 0.016 -0.180 0.245 57 L C -0.657 176.352 176.870 0.231 0.000 1.118 57 L CA -0.220 54.689 54.840 0.115 0.000 0.918 57 L CB 2.042 44.195 42.059 0.157 0.000 1.246 57 L HN 0.282 8.481 8.230 0.126 0.107 0.526 58 F N -0.580 119.431 119.950 0.102 0.000 3.098 58 F HA 0.149 4.822 4.527 -0.024 -0.160 0.403 58 F C -1.850 173.976 175.800 0.043 0.000 1.195 58 F CA -0.711 57.293 58.000 0.006 0.000 1.220 58 F CB 2.048 40.941 39.000 -0.178 0.000 2.443 58 F HN -0.906 7.574 8.300 0.301 0.000 0.632 59 V N -0.146 119.838 119.914 0.118 0.000 2.425 59 V HA -0.030 4.420 4.120 0.182 -0.220 0.276 59 V C 0.097 176.247 176.094 0.093 0.000 1.017 59 V CA -0.549 61.821 62.300 0.118 0.000 1.062 59 V CB -1.565 30.304 31.823 0.076 0.000 0.997 59 V HN -0.064 8.133 8.190 0.011 0.000 0.476 60 N N 6.448 125.229 118.700 0.135 0.000 1.275 60 N HA -0.390 4.414 4.740 0.107 0.000 0.130 60 N C -0.125 175.463 175.510 0.131 0.000 0.862 60 N CA 2.189 55.300 53.050 0.103 0.000 0.908 60 N CB -0.314 38.210 38.487 0.062 0.000 1.078 60 N HN 0.339 8.826 8.380 0.178 0.000 0.600 61 E N 2.946 123.203 120.200 0.095 0.000 2.325 61 E HA 0.127 4.648 4.350 0.285 0.000 0.295 61 E C -1.384 175.251 176.600 0.058 0.000 1.461 61 E CA -0.441 56.044 56.400 0.140 0.000 1.698 61 E CB -0.599 29.145 29.700 0.073 0.000 1.496 61 E HN 0.291 8.687 8.360 0.059 0.000 0.474 62 V N 1.390 121.254 119.914 -0.082 0.000 2.524 62 V HA 0.107 4.114 4.120 -0.187 0.000 0.297 62 V C -1.646 174.024 176.094 -0.707 0.000 1.035 62 V CA -0.924 61.224 62.300 -0.253 0.000 0.867 62 V CB 3.410 35.147 31.823 -0.144 0.000 1.004 62 V HN -0.710 7.401 8.190 -0.002 0.078 0.426 63 D N 7.573 127.536 120.400 -0.728 0.000 2.349 63 D HA -0.073 3.425 4.640 -1.902 0.000 0.266 63 D C -0.789 175.198 176.300 -0.522 0.000 1.293 63 D CA 1.572 55.025 54.000 -0.912 0.000 0.926 63 D CB -0.148 40.413 40.800 -0.398 0.000 1.090 63 D HN 0.265 8.382 8.370 -0.421 0.000 0.502 64 V N 3.802 123.410 119.914 -0.510 0.000 2.409 64 V HA 0.287 4.292 4.120 -0.193 0.000 0.291 64 V C -1.124 174.889 176.094 -0.136 0.000 1.020 64 V CA -0.967 61.192 62.300 -0.235 0.000 0.848 64 V CB 1.099 32.821 31.823 -0.168 0.000 0.990 64 V HN -0.340 7.364 8.190 -0.810 0.000 0.430 65 R N 4.683 125.125 120.500 -0.096 0.000 2.585 65 R HA 0.077 4.374 4.340 -0.073 0.000 0.037 65 R C -0.781 175.498 176.300 -0.035 0.000 0.813 65 R CA 0.990 57.056 56.100 -0.057 0.000 3.081 65 R CB 1.206 31.493 30.300 -0.022 0.000 1.138 65 R HN 0.457 8.666 8.270 -0.101 0.000 0.530 66 E N 0.735 120.914 120.200 -0.035 0.000 2.815 66 E HA 0.118 4.468 4.350 0.001 0.000 0.211 66 E C -1.926 174.656 176.600 -0.030 0.000 1.004 66 E CA -0.765 55.625 56.400 -0.017 0.000 1.173 66 E CB 0.288 29.981 29.700 -0.011 0.000 1.163 66 E HN 0.016 8.343 8.360 -0.055 0.000 0.449 67 V N -4.384 115.504 119.914 -0.043 0.000 2.735 67 V HA 0.275 4.364 4.120 -0.051 0.000 0.310 67 V C -1.029 175.036 176.094 -0.049 0.000 1.061 67 V CA -2.767 59.500 62.300 -0.055 0.000 0.913 67 V CB 2.564 34.340 31.823 -0.078 0.000 1.005 67 V HN -0.716 7.371 8.190 -0.046 0.076 0.428 68 T N 2.146 116.658 114.554 -0.070 0.000 2.701 68 T HA -0.056 4.273 4.350 -0.034 0.000 0.303 68 T C 1.483 176.112 174.700 -0.119 0.000 1.030 68 T CA -0.490 61.550 62.100 -0.101 0.000 1.010 68 T CB 1.286 70.046 68.868 -0.181 0.000 1.007 68 T HN 0.033 8.228 8.240 -0.075 0.000 0.532 69 H N 1.798 120.879 119.070 0.019 0.000 2.394 69 H HA -0.318 4.240 4.556 0.004 0.000 0.297 69 H C 1.228 176.556 175.328 0.001 0.000 1.113 69 H CA 3.379 59.432 56.048 0.008 0.000 1.277 69 H CB -0.676 29.088 29.762 0.003 0.000 1.370 69 H HN 0.603 8.830 8.280 -0.089 0.000 0.506 70 S N 0.103 115.525 115.700 -0.462 0.000 2.374 70 S HA -0.387 4.044 4.470 -0.064 0.000 0.227 70 S C 1.669 176.218 174.600 -0.085 0.000 1.037 70 S CA 2.709 60.794 58.200 -0.192 0.000 1.024 70 S CB -0.562 62.501 63.200 -0.228 0.000 0.861 70 S HN -0.295 7.484 8.310 -0.845 0.024 0.456 71 A N -0.328 122.436 122.820 -0.094 0.000 2.015 71 A HA -0.180 4.295 4.320 -0.058 -0.190 0.219 71 A C 1.653 179.213 177.584 -0.040 0.000 1.163 71 A CA 2.574 54.572 52.037 -0.064 0.000 0.646 71 A CB -0.794 18.159 19.000 -0.077 0.000 0.806 71 A HN -0.407 7.663 8.150 -0.133 0.000 0.448 72 A N -0.474 122.337 122.820 -0.015 0.000 1.854 72 A HA -0.182 4.142 4.320 0.007 0.000 0.214 72 A C 2.065 179.669 177.584 0.033 0.000 1.192 72 A CA 2.690 54.739 52.037 0.020 0.000 0.611 72 A CB -0.705 18.326 19.000 0.052 0.000 0.832 72 A HN -0.751 7.274 8.150 -0.021 0.113 0.442 73 V N -0.778 119.166 119.914 0.050 0.000 2.324 73 V HA -0.616 3.523 4.120 0.032 0.000 0.250 73 V C 2.166 178.270 176.094 0.017 0.000 1.060 73 V CA 5.048 67.374 62.300 0.043 0.000 1.042 73 V CB -0.545 31.329 31.823 0.086 0.000 0.650 73 V HN 0.634 8.747 8.190 0.069 0.118 0.450 74 E N -0.868 119.335 120.200 0.005 0.000 2.072 74 E HA -0.335 4.014 4.350 -0.002 0.000 0.191 74 E C 1.934 178.531 176.600 -0.005 0.000 0.985 74 E CA 3.082 59.479 56.400 -0.005 0.000 0.801 74 E CB -0.640 29.051 29.700 -0.015 0.000 0.750 74 E HN -0.080 8.281 8.360 0.001 0.000 0.452 75 A N 0.037 122.853 122.820 -0.007 0.000 1.933 75 A HA -0.212 4.103 4.320 -0.008 0.000 0.218 75 A C 2.531 180.125 177.584 0.017 0.000 1.175 75 A CA 2.758 54.793 52.037 -0.003 0.000 0.628 75 A CB -0.360 18.631 19.000 -0.016 0.000 0.814 75 A HN -0.437 7.706 8.150 -0.011 0.000 0.444 76 L N -4.942 116.295 121.223 0.023 0.000 2.109 76 L HA -0.218 4.146 4.340 0.040 0.000 0.207 76 L C 1.763 178.639 176.870 0.010 0.000 1.086 76 L CA 3.129 57.985 54.840 0.026 0.000 0.760 76 L CB -0.869 41.206 42.059 0.026 0.000 0.910 76 L HN 0.102 8.344 8.230 0.020 0.000 0.437 77 K N -0.502 119.899 120.400 0.003 0.000 2.025 77 K HA -0.352 3.965 4.320 -0.005 0.000 0.207 77 K C 2.485 179.086 176.600 0.002 0.000 1.049 77 K CA 3.419 59.705 56.287 -0.001 0.000 0.933 77 K CB -0.139 32.359 32.500 -0.003 0.000 0.714 77 K HN -0.591 7.662 8.250 0.005 0.000 0.438 78 E N -1.940 118.262 120.200 0.003 0.000 2.118 78 E HA -0.298 4.053 4.350 0.002 0.000 0.195 78 E C 2.059 178.665 176.600 0.009 0.000 0.992 78 E CA 2.172 58.574 56.400 0.004 0.000 0.804 78 E CB -0.235 29.465 29.700 -0.000 0.000 0.741 78 E HN 0.019 8.271 8.360 0.002 0.110 0.458 79 A N -2.071 120.759 122.820 0.016 0.000 1.884 79 A HA -0.271 4.064 4.320 0.025 0.000 0.219 79 A C 0.768 178.364 177.584 0.019 0.000 1.197 79 A CA 1.949 54.000 52.037 0.023 0.000 0.637 79 A CB 0.053 19.075 19.000 0.036 0.000 0.827 79 A HN -0.688 7.470 8.150 0.015 0.000 0.450 80 G N -2.058 106.750 108.800 0.013 0.000 2.536 80 G HA2 -0.387 3.576 3.960 0.004 0.000 0.277 80 G HA3 -0.387 3.578 3.960 0.009 0.000 0.277 80 G C 0.445 175.352 174.900 0.012 0.000 1.155 80 G CA 0.676 45.781 45.100 0.009 0.000 0.960 80 G HN -0.420 7.796 8.290 0.012 0.081 0.544 81 S N 4.604 120.312 115.700 0.013 0.000 2.720 81 S HA -0.011 4.557 4.470 0.014 -0.090 0.222 81 S C -0.616 173.999 174.600 0.024 0.000 0.958 81 S CA 1.066 59.276 58.200 0.016 0.000 0.943 81 S CB -0.351 62.856 63.200 0.013 0.000 0.779 81 S HN 0.201 8.518 8.310 0.012 0.000 0.526 82 I N -3.922 116.666 120.570 0.031 0.000 2.787 82 I HA 0.409 4.756 4.170 0.043 -0.151 0.275 82 I C -1.789 174.361 176.117 0.055 0.000 1.371 82 I CA -1.058 60.266 61.300 0.041 0.000 0.949 82 I CB 0.942 38.964 38.000 0.037 0.000 1.407 82 I HN -0.961 7.166 8.210 0.027 0.100 0.557 83 V N 6.532 126.485 119.914 0.066 0.000 2.277 83 V HA 0.209 4.377 4.120 0.081 0.000 0.269 83 V C -1.243 174.919 176.094 0.114 0.000 1.036 83 V CA -0.788 61.564 62.300 0.087 0.000 0.821 83 V CB 0.559 32.433 31.823 0.085 0.000 1.052 83 V HN 0.049 8.179 8.190 0.061 0.097 0.462 84 R N 6.517 127.093 120.500 0.127 0.000 2.275 84 R HA 0.476 5.132 4.340 0.129 -0.238 0.326 84 R C -0.732 175.696 176.300 0.213 0.000 0.973 84 R CA -2.063 54.130 56.100 0.156 0.000 0.854 84 R CB 0.415 30.814 30.300 0.164 0.000 1.156 84 R HN 0.137 8.477 8.270 0.117 0.000 0.487 85 L N 2.719 124.049 121.223 0.178 0.000 2.257 85 L HA 0.446 4.915 4.340 0.215 0.000 0.290 85 L C -1.323 175.671 176.870 0.206 0.000 1.044 85 L CA -1.308 53.641 54.840 0.182 0.000 0.810 85 L CB 1.137 43.257 42.059 0.103 0.000 1.193 85 L HN -0.219 8.091 8.230 0.133 0.000 0.425 86 Y N 5.216 125.585 120.300 0.115 0.000 2.636 86 Y HA -0.015 4.618 4.550 0.138 0.000 0.341 86 Y C -0.322 175.647 175.900 0.116 0.000 1.169 86 Y CA -0.894 57.300 58.100 0.155 0.000 1.498 86 Y CB -1.246 37.360 38.460 0.244 0.000 1.362 86 Y HN 0.659 9.096 8.280 0.432 0.102 0.494 87 V N 0.115 120.075 119.914 0.076 0.000 2.322 87 V HA 0.395 4.731 4.120 0.008 -0.211 0.258 87 V C -0.446 175.631 176.094 -0.029 0.000 1.074 87 V CA -2.250 60.052 62.300 0.003 0.000 0.909 87 V CB -0.568 31.224 31.823 -0.051 0.000 1.090 87 V HN -0.093 8.104 8.190 0.012 0.000 0.486 88 M N 7.392 126.964 119.600 -0.047 0.000 2.356 88 M HA -0.225 4.208 4.480 -0.248 -0.102 0.348 88 M C -0.296 175.922 176.300 -0.136 0.000 1.595 88 M CA 0.781 55.970 55.300 -0.185 0.000 1.095 88 M CB -0.077 32.344 32.600 -0.298 0.000 1.963 88 M HN -0.539 7.754 8.290 0.004 0.000 0.459 89 R N 3.738 124.161 120.500 -0.128 0.000 2.480 89 R HA -0.197 4.105 4.340 -0.063 0.000 0.303 89 R C 0.146 176.403 176.300 -0.071 0.000 0.985 89 R CA 0.505 56.557 56.100 -0.081 0.000 1.051 89 R CB 0.568 30.828 30.300 -0.068 0.000 0.935 89 R HN 0.188 8.368 8.270 -0.149 0.000 0.410 90 R N 3.089 123.564 120.500 -0.041 0.000 2.481 90 R HA -0.260 4.066 4.340 -0.023 0.000 0.291 90 R C -0.373 175.910 176.300 -0.029 0.000 0.934 90 R CA 1.836 57.922 56.100 -0.023 0.000 1.116 90 R CB -0.136 30.165 30.300 0.001 0.000 0.895 90 R HN 0.310 8.561 8.270 -0.032 0.000 0.410 91 K N 3.589 123.971 120.400 -0.030 0.000 3.003 91 K HA 0.208 4.513 4.320 -0.025 0.000 0.213 91 K C -2.100 174.489 176.600 -0.019 0.000 1.785 91 K CA -0.176 56.092 56.287 -0.032 0.000 1.275 91 K CB -1.438 31.031 32.500 -0.051 0.000 2.112 91 K HN 0.183 8.417 8.250 -0.026 0.000 0.542 92 P HA 0.188 4.605 4.420 -0.006 0.000 0.262 92 P C -0.890 176.413 177.300 0.004 0.000 1.199 92 P CA -0.906 62.191 63.100 -0.004 0.000 0.763 92 P CB -0.999 30.701 31.700 -0.000 0.000 0.790 93 P HA 0.000 4.422 4.420 0.004 0.000 0.216 93 P CA 0.000 63.103 63.100 0.005 0.000 0.800 93 P CB 0.000 31.702 31.700 0.003 0.000 0.726