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 1j7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPKARALGP EEKDECMKIF DIFDRNAENI APVSDTMDML TKLGQTYTKR DATA SEQUENCE ETEAIMKEAR GPKGDKKNIG PEEWLTLCSK WVRQDD 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 A HA 0.000 4.329 4.320 0.014 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 A N 2.307 125.139 122.820 0.021 0.000 1.942 2 A HA 0.362 4.696 4.320 0.024 0.000 0.209 2 A C -1.668 175.938 177.584 0.037 0.000 1.214 2 A CA 0.837 52.889 52.037 0.025 0.000 0.686 2 A CB -1.018 17.995 19.000 0.021 0.000 0.871 2 A HN 0.422 8.583 8.150 0.019 0.000 0.460 3 P HA 0.321 4.783 4.420 0.070 0.000 0.284 3 P C -1.120 176.205 177.300 0.042 0.000 1.258 3 P CA -0.507 62.625 63.100 0.054 0.000 0.824 3 P CB 0.741 32.475 31.700 0.056 0.000 1.038 4 K N 0.422 120.850 120.400 0.046 0.000 2.471 4 K HA 0.283 4.618 4.320 0.025 0.000 0.252 4 K C -1.079 175.536 176.600 0.026 0.000 0.938 4 K CA -0.413 55.893 56.287 0.032 0.000 0.796 4 K CB 2.141 34.661 32.500 0.032 0.000 1.161 4 K HN 0.187 8.473 8.250 0.061 0.000 0.425 5 A N 4.327 127.155 122.820 0.014 0.000 2.306 5 A HA 0.605 5.195 4.320 0.002 -0.269 0.330 5 A C -0.658 176.924 177.584 -0.004 0.000 1.146 5 A CA -1.142 50.896 52.037 0.002 0.000 0.827 5 A CB 1.755 20.753 19.000 -0.003 0.000 1.178 5 A HN 0.299 8.456 8.150 0.012 0.000 0.490 6 R N 0.424 120.915 120.500 -0.014 0.000 2.739 6 R HA 0.296 4.627 4.340 -0.014 0.000 0.271 6 R C -1.610 174.669 176.300 -0.035 0.000 1.010 6 R CA -0.352 55.737 56.100 -0.018 0.000 0.897 6 R CB 4.088 34.381 30.300 -0.011 0.000 1.236 6 R HN 0.584 8.843 8.270 -0.018 0.000 0.466 7 A N 1.340 124.140 122.820 -0.034 0.000 2.286 7 A HA 0.130 4.411 4.320 -0.066 0.000 0.286 7 A C -1.101 176.452 177.584 -0.051 0.000 1.097 7 A CA -0.534 51.474 52.037 -0.049 0.000 0.821 7 A CB 0.722 19.699 19.000 -0.039 0.000 1.076 7 A HN 0.257 8.392 8.150 -0.025 0.000 0.490 8 L N -2.554 118.625 121.223 -0.074 0.000 2.482 8 L HA 0.371 4.820 4.340 -0.043 -0.135 0.242 8 L C 0.245 177.101 176.870 -0.022 0.000 1.210 8 L CA -0.642 54.163 54.840 -0.059 0.000 0.819 8 L CB -0.329 41.663 42.059 -0.111 0.000 1.203 8 L HN -0.012 8.156 8.230 -0.102 0.000 0.495 9 G N -2.266 106.535 108.800 0.003 0.000 2.404 9 G HA2 0.042 4.007 3.960 0.008 0.000 0.253 9 G HA3 0.042 4.002 3.960 0.000 0.000 0.253 9 G C -2.546 172.364 174.900 0.017 0.000 1.253 9 G CA 0.445 45.550 45.100 0.008 0.000 0.917 9 G HN -0.570 7.900 8.290 0.019 -0.169 0.480 10 P HA 0.164 4.591 4.420 0.010 0.000 0.219 10 P C 0.733 178.036 177.300 0.004 0.000 1.154 10 P CA 1.078 64.182 63.100 0.007 0.000 0.826 10 P CB 0.568 32.269 31.700 0.001 0.000 0.795 11 E N -2.102 118.099 120.200 0.002 0.000 2.494 11 E HA -0.032 4.317 4.350 -0.002 0.000 0.193 11 E C 1.156 177.756 176.600 -0.000 0.000 1.074 11 E CA 0.895 57.295 56.400 -0.000 0.000 0.867 11 E CB -1.151 28.548 29.700 -0.001 0.000 0.924 11 E HN 0.579 8.940 8.360 0.001 0.000 0.502 12 E N -0.278 119.926 120.200 0.008 0.000 2.273 12 E HA -0.355 4.137 4.350 0.001 -0.141 0.198 12 E C 1.477 178.076 176.600 -0.002 0.000 1.002 12 E CA 2.320 58.728 56.400 0.014 0.000 0.828 12 E CB -0.714 29.019 29.700 0.055 0.000 0.747 12 E HN -0.473 7.693 8.360 0.013 0.202 0.491 13 K N 0.102 120.499 120.400 -0.006 0.000 2.009 13 K HA -0.377 3.921 4.320 -0.037 0.000 0.210 13 K C 1.534 178.118 176.600 -0.028 0.000 1.049 13 K CA 3.375 59.648 56.287 -0.023 0.000 0.929 13 K CB -0.705 31.784 32.500 -0.019 0.000 0.714 13 K HN -0.629 7.619 8.250 0.004 0.004 0.440 14 D N -1.371 119.021 120.400 -0.013 0.000 2.149 14 D HA -0.259 4.381 4.640 -0.000 0.000 0.198 14 D C 2.093 178.390 176.300 -0.006 0.000 0.990 14 D CA 3.519 57.516 54.000 -0.004 0.000 0.839 14 D CB -0.074 40.728 40.800 0.003 0.000 0.948 14 D HN -0.661 7.597 8.370 -0.009 0.106 0.460 15 E N 0.150 120.340 120.200 -0.017 0.000 2.033 15 E HA -0.398 3.948 4.350 -0.006 0.000 0.199 15 E C 2.130 178.687 176.600 -0.071 0.000 1.011 15 E CA 3.139 59.522 56.400 -0.028 0.000 0.815 15 E CB 0.019 29.700 29.700 -0.032 0.000 0.755 15 E HN -0.309 7.958 8.360 -0.014 0.084 0.451 16 C N -1.052 118.162 119.300 -0.143 0.000 2.429 16 C HA -0.320 3.821 4.460 -0.532 0.000 0.277 16 C C 2.014 176.878 174.990 -0.209 0.000 1.262 16 C CA 4.791 63.607 59.018 -0.336 0.000 1.733 16 C CB 0.005 27.497 27.740 -0.415 0.000 2.010 16 C HN 0.328 8.392 8.230 -0.096 0.109 0.483 17 M N -0.953 118.615 119.600 -0.054 0.000 2.492 17 M HA -0.141 4.463 4.480 0.207 0.000 0.262 17 M C 1.736 178.127 176.300 0.151 0.000 1.090 17 M CA 0.782 56.132 55.300 0.083 0.000 1.110 17 M CB -0.792 31.827 32.600 0.031 0.000 1.407 17 M HN 0.183 8.434 8.290 -0.064 0.000 0.470 18 K N 1.393 121.848 120.400 0.091 0.000 2.076 18 K HA -0.168 4.224 4.320 0.120 0.000 0.204 18 K C 2.407 179.106 176.600 0.166 0.000 1.051 18 K CA 2.909 59.264 56.287 0.113 0.000 0.949 18 K CB -0.185 32.358 32.500 0.072 0.000 0.726 18 K HN 0.263 8.354 8.250 0.039 0.182 0.443 19 I N 0.734 121.406 120.570 0.169 0.000 2.394 19 I HA -0.434 3.913 4.170 0.295 0.000 0.251 19 I C 0.985 177.357 176.117 0.425 0.000 1.136 19 I CA 3.175 64.646 61.300 0.286 0.000 1.425 19 I CB 0.064 38.215 38.000 0.251 0.000 1.079 19 I HN 0.279 8.547 8.210 0.097 0.000 0.425 20 F N 1.185 121.371 119.950 0.394 0.000 2.202 20 F HA -0.357 4.754 4.527 0.720 -0.152 0.301 20 F C 1.601 177.563 175.800 0.270 0.000 1.082 20 F CA 3.298 61.549 58.000 0.418 0.000 1.313 20 F CB -0.105 38.996 39.000 0.168 0.000 1.024 20 F HN 0.245 8.636 8.300 0.317 0.099 0.495 21 D N -1.231 119.337 120.400 0.280 0.000 2.183 21 D HA -0.170 4.601 4.640 0.217 0.000 0.205 21 D C 1.679 178.059 176.300 0.133 0.000 0.962 21 D CA 2.879 56.999 54.000 0.201 0.000 0.849 21 D CB 0.300 41.204 40.800 0.173 0.000 0.978 21 D HN -0.348 8.002 8.370 0.307 0.204 0.488 22 I N -0.959 119.718 120.570 0.180 0.000 2.162 22 I HA -0.335 3.885 4.170 0.084 0.000 0.238 22 I C 2.047 178.206 176.117 0.069 0.000 1.076 22 I CA 3.574 64.970 61.300 0.159 0.000 1.353 22 I CB 0.295 38.449 38.000 0.257 0.000 1.063 22 I HN -0.475 7.758 8.210 0.233 0.117 0.408 23 F N -3.169 116.755 119.950 -0.043 0.000 2.270 23 F HA -0.074 4.395 4.527 -0.096 0.000 0.295 23 F C 1.429 177.101 175.800 -0.213 0.000 1.087 23 F CA 1.704 59.629 58.000 -0.124 0.000 1.365 23 F CB 0.297 39.193 39.000 -0.173 0.000 1.056 23 F HN 0.182 8.612 8.300 0.410 0.117 0.506 24 D N -3.273 117.008 120.400 -0.197 0.000 2.368 24 D HA 0.184 4.657 4.640 -0.279 0.000 0.218 24 D C -0.576 175.642 176.300 -0.137 0.000 1.112 24 D CA 1.132 54.905 54.000 -0.379 0.000 0.834 24 D CB 0.782 40.847 40.800 -1.224 0.000 0.953 24 D HN -0.431 7.826 8.370 -0.108 0.049 0.505 25 R N -3.886 116.586 120.500 -0.047 0.000 2.504 25 R HA 0.109 4.474 4.340 0.042 0.000 0.396 25 R C -0.017 176.288 176.300 0.008 0.000 0.896 25 R CA -0.390 55.729 56.100 0.033 0.000 1.152 25 R CB -0.641 29.733 30.300 0.123 0.000 1.681 25 R HN -0.668 7.507 8.270 -0.073 0.052 0.537 26 N N 1.820 120.499 118.700 -0.034 0.000 2.109 26 N HA -0.181 4.549 4.740 -0.016 0.000 0.188 26 N C -0.145 175.345 175.510 -0.033 0.000 1.034 26 N CA 2.207 55.235 53.050 -0.037 0.000 0.846 26 N CB 0.562 39.009 38.487 -0.066 0.000 1.010 26 N HN 0.570 9.413 8.380 -0.064 -0.502 0.425 27 A N -1.044 121.746 122.820 -0.050 0.000 2.893 27 A HA 0.175 4.486 4.320 -0.015 0.000 0.298 27 A C -1.893 175.666 177.584 -0.043 0.000 1.227 27 A CA 0.520 52.537 52.037 -0.034 0.000 0.845 27 A CB -0.524 18.459 19.000 -0.029 0.000 1.430 27 A HN -0.219 7.886 8.150 -0.075 0.000 0.493 28 E N 1.457 121.637 120.200 -0.034 0.000 3.383 28 E HA -0.032 4.298 4.350 -0.034 0.000 0.256 28 E C -0.191 176.407 176.600 -0.004 0.000 1.197 28 E CA -0.445 55.932 56.400 -0.039 0.000 1.851 28 E CB 0.657 30.309 29.700 -0.080 0.000 2.128 28 E HN 0.058 8.410 8.360 -0.013 0.000 0.951 29 N N -1.310 117.399 118.700 0.015 0.000 2.732 29 N HA -0.426 4.563 4.740 0.183 -0.139 0.250 29 N C -2.307 173.263 175.510 0.100 0.000 1.097 29 N CA 1.272 54.383 53.050 0.102 0.000 0.812 29 N CB -0.410 38.148 38.487 0.119 0.000 1.148 29 N HN -0.149 8.165 8.380 -0.001 0.065 0.572 30 I N -9.361 111.218 120.570 0.014 0.000 2.598 30 I HA 0.151 4.458 4.170 0.043 -0.111 0.277 30 I C -2.666 173.410 176.117 -0.069 0.000 1.179 30 I CA -2.040 59.262 61.300 0.004 0.000 1.081 30 I CB 1.636 39.644 38.000 0.014 0.000 1.272 30 I HN -0.788 7.302 8.210 -0.027 0.104 0.471 31 A N 6.389 129.130 122.820 -0.132 0.000 2.274 31 A HA 0.531 4.763 4.320 -0.146 0.000 0.309 31 A C -1.777 175.705 177.584 -0.171 0.000 1.226 31 A CA -2.751 49.171 52.037 -0.191 0.000 0.853 31 A CB 0.711 19.504 19.000 -0.344 0.000 1.146 31 A HN 0.581 8.688 8.150 -0.121 -0.030 0.518 32 P HA 0.293 4.663 4.420 -0.082 0.000 0.306 32 P C 0.904 178.142 177.300 -0.102 0.000 1.309 32 P CA -1.248 61.798 63.100 -0.090 0.000 0.759 32 P CB 1.701 33.365 31.700 -0.059 0.000 1.314 33 V N -3.523 116.348 119.914 -0.071 0.000 2.250 33 V HA -0.460 3.616 4.120 -0.073 0.000 0.250 33 V C 1.782 177.842 176.094 -0.056 0.000 1.060 33 V CA 4.472 66.734 62.300 -0.063 0.000 1.030 33 V CB -0.887 30.912 31.823 -0.040 0.000 0.643 33 V HN 0.457 8.613 8.190 -0.057 0.000 0.445 34 S N -0.713 114.964 115.700 -0.038 0.000 2.374 34 S HA -0.470 3.992 4.470 -0.013 0.000 0.227 34 S C 1.643 176.243 174.600 -0.000 0.000 1.037 34 S CA 3.380 61.570 58.200 -0.018 0.000 1.024 34 S CB -1.067 62.127 63.200 -0.011 0.000 0.861 34 S HN -0.041 8.246 8.310 -0.038 0.000 0.456 35 D N 2.276 122.672 120.400 -0.007 0.000 2.123 35 D HA -0.247 4.547 4.640 0.257 0.000 0.196 35 D C 2.380 178.619 176.300 -0.102 0.000 0.992 35 D CA 3.792 57.830 54.000 0.063 0.000 0.833 35 D CB -0.392 40.451 40.800 0.072 0.000 0.954 35 D HN -0.731 7.489 8.370 -0.043 0.125 0.455 36 T N 2.507 116.948 114.554 -0.187 0.000 2.803 36 T HA -0.340 3.858 4.350 -0.254 0.000 0.269 36 T C 1.811 176.473 174.700 -0.063 0.000 1.052 36 T CA 4.278 66.276 62.100 -0.170 0.000 1.136 36 T CB -0.280 68.516 68.868 -0.120 0.000 0.864 36 T HN -0.091 8.032 8.240 -0.194 0.000 0.467 37 M N 1.471 121.046 119.600 -0.042 0.000 2.064 37 M HA -0.262 4.212 4.480 -0.010 0.000 0.260 37 M C 2.383 178.675 176.300 -0.013 0.000 1.073 37 M CA 1.976 57.267 55.300 -0.016 0.000 1.124 37 M CB -1.506 31.090 32.600 -0.006 0.000 1.326 37 M HN 0.073 8.241 8.290 -0.045 0.095 0.410 38 D N 0.947 121.351 120.400 0.008 0.000 2.123 38 D HA -0.310 4.353 4.640 0.038 0.000 0.196 38 D C 2.323 178.558 176.300 -0.109 0.000 0.992 38 D CA 3.911 57.926 54.000 0.026 0.000 0.833 38 D CB -0.390 40.524 40.800 0.189 0.000 0.954 38 D HN -0.236 8.149 8.370 0.026 0.000 0.455 39 M N -0.311 119.121 119.600 -0.279 0.000 2.126 39 M HA -0.453 3.656 4.480 -0.617 0.000 0.259 39 M C 2.186 178.450 176.300 -0.062 0.000 1.073 39 M CA 4.381 59.478 55.300 -0.337 0.000 1.103 39 M CB 0.086 32.559 32.600 -0.213 0.000 1.284 39 M HN 0.311 8.276 8.290 -0.208 0.200 0.420 40 L N -3.488 117.755 121.223 0.032 0.000 2.275 40 L HA -0.257 4.117 4.340 0.057 0.000 0.215 40 L C 2.109 178.981 176.870 0.004 0.000 1.119 40 L CA 1.906 56.777 54.840 0.051 0.000 0.790 40 L CB -2.203 39.916 42.059 0.101 0.000 0.919 40 L HN -0.006 8.127 8.230 0.015 0.105 0.443 41 T N -0.306 114.244 114.554 -0.008 0.000 2.732 41 T HA -0.306 4.039 4.350 -0.009 0.000 0.261 41 T C 1.822 176.515 174.700 -0.011 0.000 1.040 41 T CA 4.303 66.398 62.100 -0.008 0.000 1.145 41 T CB 0.222 69.089 68.868 -0.001 0.000 0.866 41 T HN -0.153 8.082 8.240 -0.007 0.000 0.427 42 K N 0.236 120.630 120.400 -0.010 0.000 2.308 42 K HA 0.016 4.338 4.320 0.003 0.000 0.197 42 K C 1.685 178.283 176.600 -0.004 0.000 1.049 42 K CA 2.082 58.370 56.287 0.002 0.000 0.991 42 K CB 0.305 32.822 32.500 0.028 0.000 0.836 42 K HN -0.194 8.042 8.250 -0.022 0.000 0.500 43 L N -1.234 119.975 121.223 -0.023 0.000 2.217 43 L HA -0.018 4.324 4.340 0.003 0.000 0.211 43 L C -0.168 176.689 176.870 -0.022 0.000 1.107 43 L CA 2.819 57.649 54.840 -0.016 0.000 0.783 43 L CB 0.470 42.513 42.059 -0.027 0.000 0.919 43 L HN -0.113 8.096 8.230 -0.036 0.000 0.442 44 G N -5.930 102.849 108.800 -0.035 0.000 3.064 44 G HA2 0.140 4.191 3.960 -0.048 0.000 0.151 44 G HA3 0.140 4.051 3.960 -0.082 0.000 0.151 44 G C -0.808 174.055 174.900 -0.062 0.000 1.489 44 G CA 0.883 45.948 45.100 -0.057 0.000 1.066 44 G HN -0.736 7.490 8.290 -0.029 0.046 0.740 45 Q N -1.363 118.386 119.800 -0.086 0.000 1.732 45 Q HA 0.125 4.438 4.340 -0.046 0.000 0.146 45 Q C -1.952 174.005 176.000 -0.072 0.000 0.547 45 Q CA 0.426 56.186 55.803 -0.072 0.000 0.858 45 Q CB 1.507 30.201 28.738 -0.074 0.000 0.964 45 Q HN -0.183 8.033 8.270 -0.091 0.000 0.230 46 T N -1.961 112.514 114.554 -0.130 0.000 2.661 46 T HA 0.275 4.619 4.350 -0.010 0.000 0.305 46 T C -1.290 173.291 174.700 -0.200 0.000 1.441 46 T CA -0.576 61.475 62.100 -0.082 0.000 0.999 46 T CB 1.460 70.305 68.868 -0.039 0.000 1.650 46 T HN -0.325 7.794 8.240 -0.202 0.000 0.489 47 Y N -0.776 119.505 120.300 -0.031 0.000 3.246 47 Y HA 0.165 4.726 4.550 0.018 0.000 0.313 47 Y C -0.249 175.650 175.900 -0.002 0.000 1.468 47 Y CA 0.035 58.132 58.100 -0.006 0.000 0.824 47 Y CB 1.365 39.827 38.460 0.002 0.000 1.144 47 Y HN 0.106 8.543 8.280 0.263 0.000 0.790 48 T N -2.090 112.581 114.554 0.195 0.000 2.956 48 T HA 0.210 4.599 4.350 0.065 0.000 0.312 48 T C -1.022 173.724 174.700 0.077 0.000 1.151 48 T CA -0.410 61.753 62.100 0.105 0.000 1.024 48 T CB 2.266 71.198 68.868 0.107 0.000 1.140 48 T HN 0.183 8.572 8.240 0.249 0.000 0.473 49 K N 0.938 121.365 120.400 0.045 0.000 1.651 49 K HA -0.388 3.949 4.320 0.029 0.000 0.834 49 K C -0.074 176.526 176.600 -0.001 0.000 2.110 49 K CA 0.750 57.058 56.287 0.034 0.000 1.429 49 K CB 0.319 32.858 32.500 0.064 0.000 2.697 49 K HN 0.363 8.635 8.250 0.036 0.000 0.201 50 R N -0.310 120.193 120.500 0.004 0.000 2.276 50 R HA -0.100 4.222 4.340 -0.030 0.000 0.196 50 R C 1.451 177.724 176.300 -0.045 0.000 0.961 50 R CA 1.993 58.082 56.100 -0.018 0.000 1.024 50 R CB 0.052 30.353 30.300 0.002 0.000 0.940 50 R HN 0.527 8.813 8.270 0.027 0.000 0.480 51 E N -1.579 118.601 120.200 -0.035 0.000 2.230 51 E HA -0.145 4.218 4.350 0.021 0.000 0.192 51 E C 1.885 178.174 176.600 -0.517 0.000 0.987 51 E CA 3.181 59.562 56.400 -0.033 0.000 0.841 51 E CB -0.663 29.213 29.700 0.293 0.000 0.783 51 E HN 0.402 8.734 8.360 0.018 0.039 0.481 52 T N -0.029 114.045 114.554 -0.799 0.000 2.867 52 T HA -0.362 2.957 4.350 -1.718 0.000 0.268 52 T C 1.308 175.733 174.700 -0.458 0.000 1.057 52 T CA 4.425 65.939 62.100 -0.978 0.000 1.136 52 T CB -0.501 68.006 68.868 -0.602 0.000 0.874 52 T HN -0.464 7.512 8.240 -0.439 0.000 0.466 53 E N 2.774 122.824 120.200 -0.249 0.000 2.130 53 E HA -0.362 3.922 4.350 -0.111 0.000 0.196 53 E C 1.891 178.408 176.600 -0.138 0.000 0.998 53 E CA 2.875 59.190 56.400 -0.142 0.000 0.806 53 E CB -0.153 29.501 29.700 -0.077 0.000 0.738 53 E HN -0.580 7.657 8.360 -0.206 0.000 0.459 54 A N -0.497 122.233 122.820 -0.150 0.000 1.892 54 A HA -0.315 3.984 4.320 -0.035 0.000 0.218 54 A C 2.024 179.535 177.584 -0.122 0.000 1.188 54 A CA 3.216 55.203 52.037 -0.084 0.000 0.631 54 A CB -0.957 18.055 19.000 0.020 0.000 0.822 54 A HN -0.195 7.815 8.150 -0.141 0.055 0.447 55 I N -1.083 119.304 120.570 -0.305 0.000 2.091 55 I HA -0.645 3.507 4.170 -0.201 -0.103 0.240 55 I C 2.449 178.498 176.117 -0.114 0.000 1.046 55 I CA 4.029 65.165 61.300 -0.272 0.000 1.306 55 I CB -0.275 37.479 38.000 -0.409 0.000 1.018 55 I HN -0.525 7.295 8.210 -0.499 0.091 0.404 56 M N -2.315 117.215 119.600 -0.116 0.000 2.159 56 M HA -0.463 3.992 4.480 -0.041 0.000 0.263 56 M C 2.260 178.532 176.300 -0.046 0.000 1.063 56 M CA 3.949 59.213 55.300 -0.060 0.000 1.110 56 M CB -0.192 32.377 32.600 -0.053 0.000 1.374 56 M HN -0.458 7.676 8.290 -0.175 0.051 0.411 57 K N -1.954 118.418 120.400 -0.045 0.000 2.098 57 K HA -0.246 4.059 4.320 -0.025 0.000 0.203 57 K C 2.180 178.770 176.600 -0.016 0.000 1.051 57 K CA 2.945 59.216 56.287 -0.027 0.000 0.957 57 K CB 0.118 32.605 32.500 -0.022 0.000 0.738 57 K HN 0.237 8.340 8.250 -0.062 0.110 0.447 58 E N -0.976 119.217 120.200 -0.011 0.000 2.204 58 E HA -0.295 4.061 4.350 0.011 0.000 0.194 58 E C 1.622 178.226 176.600 0.008 0.000 0.989 58 E CA 2.341 58.746 56.400 0.008 0.000 0.824 58 E CB -0.357 29.361 29.700 0.030 0.000 0.756 58 E HN 0.040 8.276 8.360 -0.025 0.109 0.477 59 A N -0.544 122.273 122.820 -0.005 0.000 1.869 59 A HA -0.396 3.926 4.320 0.004 0.000 0.218 59 A C 1.702 179.275 177.584 -0.019 0.000 1.203 59 A CA 3.164 55.193 52.037 -0.014 0.000 0.638 59 A CB -0.602 18.369 19.000 -0.050 0.000 0.831 59 A HN -0.128 8.016 8.150 -0.009 0.000 0.450 60 R N -0.135 120.350 120.500 -0.024 0.000 2.190 60 R HA -0.255 4.265 4.340 -0.022 -0.193 0.209 60 R C 0.737 177.034 176.300 -0.006 0.000 1.100 60 R CA 2.330 58.419 56.100 -0.018 0.000 0.887 60 R CB 0.896 31.185 30.300 -0.020 0.000 0.767 60 R HN -0.005 8.245 8.270 -0.033 0.000 0.466 61 G N -4.612 104.186 108.800 -0.003 0.000 2.367 61 G HA2 0.087 4.051 3.960 0.008 0.000 0.272 61 G HA3 0.087 4.049 3.960 0.004 0.000 0.272 61 G C -2.571 172.331 174.900 0.003 0.000 1.271 61 G CA -0.210 44.892 45.100 0.003 0.000 0.893 61 G HN -0.712 7.575 8.290 -0.005 0.000 0.485 62 P HA 0.148 4.571 4.420 0.004 0.000 0.216 62 P C 0.202 177.503 177.300 0.002 0.000 1.154 62 P CA 0.394 63.496 63.100 0.004 0.000 0.857 62 P CB 0.580 32.284 31.700 0.006 0.000 0.787 63 K N -2.052 118.349 120.400 0.001 0.000 2.141 63 K HA 0.016 4.335 4.320 -0.000 0.000 0.202 63 K C 0.649 177.248 176.600 -0.002 0.000 1.045 63 K CA 0.098 56.384 56.287 -0.000 0.000 0.971 63 K CB 0.906 33.406 32.500 0.000 0.000 0.795 63 K HN -0.193 8.058 8.250 0.002 0.000 0.459 64 G N 0.878 109.676 108.800 -0.003 0.000 2.291 64 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.271 64 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.271 64 G C -1.452 173.444 174.900 -0.007 0.000 1.099 64 G CA 0.004 45.100 45.100 -0.006 0.000 0.919 64 G HN -0.257 8.032 8.290 -0.001 0.000 0.496 65 D N -0.724 119.673 120.400 -0.005 0.000 2.146 65 D HA -0.050 4.586 4.640 -0.006 0.000 0.209 65 D C 0.492 176.787 176.300 -0.007 0.000 0.973 65 D CA 1.407 55.403 54.000 -0.006 0.000 0.860 65 D CB 0.335 41.133 40.800 -0.004 0.000 1.015 65 D HN -0.028 8.340 8.370 -0.003 0.000 0.465 66 K N -3.428 116.968 120.400 -0.007 0.000 3.365 66 K HA 0.074 4.386 4.320 -0.012 0.000 0.187 66 K C -1.648 174.948 176.600 -0.008 0.000 1.062 66 K CA -0.649 55.633 56.287 -0.009 0.000 0.882 66 K CB 0.319 32.814 32.500 -0.008 0.000 0.750 66 K HN -0.450 7.797 8.250 -0.005 0.000 0.479 67 K N 1.811 122.206 120.400 -0.008 0.000 2.227 67 K HA 0.102 4.422 4.320 -0.001 0.000 0.280 67 K C -1.492 175.100 176.600 -0.014 0.000 1.041 67 K CA -0.411 55.872 56.287 -0.006 0.000 0.905 67 K CB 0.906 33.405 32.500 -0.002 0.000 1.068 67 K HN -0.135 8.110 8.250 -0.008 0.000 0.470 68 N N 2.759 121.453 118.700 -0.011 0.000 2.525 68 N HA 0.205 4.918 4.740 -0.045 0.000 0.270 68 N C -1.220 174.284 175.510 -0.009 0.000 1.321 68 N CA -1.275 51.760 53.050 -0.026 0.000 0.797 68 N CB 3.292 41.757 38.487 -0.037 0.000 1.529 68 N HN 0.143 8.522 8.380 -0.001 0.000 0.491 69 I N -3.882 116.667 120.570 -0.034 0.000 2.291 69 I HA 0.449 4.658 4.170 0.065 0.000 0.290 69 I C -0.637 175.542 176.117 0.104 0.000 1.050 69 I CA -1.394 59.922 61.300 0.027 0.000 1.245 69 I CB -0.270 37.744 38.000 0.024 0.000 1.405 69 I HN 0.725 8.731 8.210 -0.087 0.152 0.478 70 G N 5.708 114.610 108.800 0.170 0.000 2.641 70 G HA2 0.424 4.545 3.960 0.264 0.000 0.239 70 G HA3 0.424 4.522 3.960 0.180 -0.030 0.239 70 G C -1.565 173.604 174.900 0.449 0.000 1.402 70 G CA -1.437 43.824 45.100 0.268 0.000 1.046 70 G HN -0.385 7.970 8.290 0.109 0.000 0.565 71 P HA -0.303 4.191 4.420 0.124 0.000 0.224 71 P C 0.838 177.900 177.300 -0.397 0.000 1.153 71 P CA 2.793 65.916 63.100 0.038 0.000 0.947 71 P CB 0.013 31.718 31.700 0.009 0.000 0.790 72 E N -3.347 116.790 120.200 -0.104 0.000 2.244 72 E HA -0.127 4.072 4.350 -0.252 0.000 0.196 72 E C 1.257 177.889 176.600 0.053 0.000 0.939 72 E CA 1.267 57.601 56.400 -0.109 0.000 0.884 72 E CB -0.000 29.662 29.700 -0.062 0.000 0.850 72 E HN 0.147 8.505 8.360 0.008 0.007 0.481 73 E N 1.986 122.272 120.200 0.142 0.000 2.114 73 E HA -0.374 4.055 4.350 0.131 0.000 0.199 73 E C 1.546 178.326 176.600 0.301 0.000 1.008 73 E CA 3.261 59.770 56.400 0.182 0.000 0.810 73 E CB -0.237 29.556 29.700 0.155 0.000 0.739 73 E HN -0.541 7.921 8.360 0.170 0.000 0.456 74 W N -2.524 118.889 121.300 0.188 0.000 2.436 74 W HA -0.200 4.533 4.660 0.123 0.000 0.284 74 W C 1.102 177.717 176.519 0.160 0.000 1.225 74 W CA 2.133 59.597 57.345 0.198 0.000 1.271 74 W CB 0.104 29.710 29.460 0.243 0.000 1.114 74 W HN -0.709 7.783 8.180 0.569 0.029 0.559 75 L N 1.076 122.444 121.223 0.242 0.000 2.270 75 L HA -0.126 4.187 4.340 -0.045 0.000 0.210 75 L C 2.248 179.140 176.870 0.036 0.000 1.104 75 L CA 2.240 57.093 54.840 0.022 0.000 0.804 75 L CB 0.012 42.024 42.059 -0.079 0.000 0.937 75 L HN -0.598 7.796 8.230 0.274 0.000 0.450 76 T N 3.007 117.600 114.554 0.064 0.000 2.770 76 T HA -0.161 4.194 4.350 0.009 0.000 0.263 76 T C 2.372 177.117 174.700 0.075 0.000 1.039 76 T CA 5.162 67.289 62.100 0.044 0.000 1.142 76 T CB 0.323 69.210 68.868 0.032 0.000 0.868 76 T HN 0.488 8.665 8.240 0.072 0.106 0.435 77 L N 0.047 121.361 121.223 0.151 0.000 2.093 77 L HA -0.100 4.372 4.340 0.220 0.000 0.208 77 L C 1.489 178.534 176.870 0.291 0.000 1.085 77 L CA 3.544 58.538 54.840 0.257 0.000 0.755 77 L CB -1.044 41.203 42.059 0.313 0.000 0.904 77 L HN 0.134 8.468 8.230 0.173 0.000 0.435 78 C N 0.433 119.827 119.300 0.156 0.000 2.425 78 C HA -0.419 4.091 4.460 0.084 0.000 0.277 78 C C 1.869 176.872 174.990 0.021 0.000 1.280 78 C CA 4.163 63.220 59.018 0.064 0.000 1.744 78 C CB -1.083 26.621 27.740 -0.060 0.000 1.989 78 C HN -0.047 8.285 8.230 0.170 0.000 0.491 79 S N 1.592 117.289 115.700 -0.005 0.000 2.368 79 S HA -0.258 4.189 4.470 -0.038 0.000 0.224 79 S C 1.955 176.495 174.600 -0.100 0.000 1.029 79 S CA 3.893 62.067 58.200 -0.043 0.000 0.988 79 S CB -0.825 62.351 63.200 -0.040 0.000 0.838 79 S HN 0.486 8.593 8.310 0.016 0.212 0.462 80 K N 2.872 123.193 120.400 -0.133 0.000 2.148 80 K HA -0.235 4.081 4.320 -0.235 -0.137 0.204 80 K C 2.977 179.219 176.600 -0.595 0.000 1.050 80 K CA 2.894 59.011 56.287 -0.283 0.000 0.942 80 K CB -0.302 32.044 32.500 -0.257 0.000 0.724 80 K HN -0.296 7.917 8.250 -0.061 0.000 0.446 81 W N -1.807 119.438 121.300 -0.092 0.000 2.358 81 W HA -0.283 4.305 4.660 -0.120 0.000 0.303 81 W C 1.431 177.899 176.519 -0.085 0.000 1.208 81 W CA 3.862 61.122 57.345 -0.142 0.000 1.274 81 W CB -0.112 29.159 29.460 -0.314 0.000 1.138 81 W HN 0.324 8.208 8.180 -0.295 0.119 0.515 82 V N -3.349 116.500 119.914 -0.107 0.000 2.341 82 V HA -0.214 3.953 4.120 0.078 0.000 0.240 82 V C 1.041 177.101 176.094 -0.058 0.000 1.035 82 V CA 2.201 64.501 62.300 0.000 0.000 1.033 82 V CB 0.961 32.830 31.823 0.076 0.000 0.678 82 V HN -0.346 7.802 8.190 -0.070 0.000 0.464 83 R N -1.450 119.001 120.500 -0.082 0.000 2.128 83 R HA 0.065 4.372 4.340 -0.056 0.000 0.211 83 R C -0.324 175.907 176.300 -0.115 0.000 1.067 83 R CA 0.471 56.524 56.100 -0.077 0.000 1.010 83 R CB 1.318 31.586 30.300 -0.054 0.000 0.922 83 R HN -0.272 7.940 8.270 -0.097 0.000 0.457 84 Q N -1.321 118.379 119.800 -0.166 0.000 2.375 84 Q HA -0.205 4.095 4.340 -0.251 -0.111 0.245 84 Q C -2.570 173.356 176.000 -0.123 0.000 1.129 84 Q CA 0.182 55.875 55.803 -0.184 0.000 0.513 84 Q CB -0.170 28.461 28.738 -0.179 0.000 0.631 84 Q HN -0.153 8.015 8.270 -0.169 0.000 0.320 85 D N 5.704 126.033 120.400 -0.118 0.000 2.514 85 D HA 0.301 4.900 4.640 -0.067 0.000 0.267 85 D C -1.575 174.683 176.300 -0.069 0.000 1.165 85 D CA -0.413 53.540 54.000 -0.079 0.000 0.958 85 D CB -0.398 40.363 40.800 -0.064 0.000 0.992 85 D HN 0.057 8.338 8.370 -0.148 0.000 0.506 86 D N 0.000 120.361 120.400 -0.066 0.000 6.856 86 D HA 0.000 4.611 4.640 -0.048 0.000 0.175 86 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 86 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 86 D HN 0.000 8.331 8.370 -0.065 0.000 0.683