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 1lab_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFEFKLPDIG EGIHEGEIVK WFVKPGDEVN EDDVLCEVQN DKAVVEIPSP DATA SEQUENCE VKGKVLEILV PEGTVATVGQ TLITLDAPGY 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 4.380 4.320 0.100 0.000 0.244 1 A C 0.000 177.684 177.584 0.166 0.000 1.274 1 A CA 0.000 52.098 52.037 0.102 0.000 0.836 1 A CB 0.000 19.061 19.000 0.103 0.000 0.831 2 F N -0.768 119.209 119.950 0.045 0.000 2.579 2 F HA 0.547 5.090 4.527 0.026 0.000 0.324 2 F C -1.868 173.974 175.800 0.069 0.000 1.058 2 F CA -2.215 55.814 58.000 0.048 0.000 0.944 2 F CB 4.071 43.110 39.000 0.065 0.000 1.245 2 F HN 0.475 8.944 8.300 0.282 0.000 0.477 3 E N 1.841 122.209 120.200 0.280 0.000 2.586 3 E HA 0.182 4.616 4.350 0.139 0.000 0.232 3 E C -1.668 174.954 176.600 0.036 0.000 0.854 3 E CA -1.264 55.213 56.400 0.129 0.000 0.938 3 E CB 0.792 30.572 29.700 0.133 0.000 1.518 3 E HN 0.077 8.704 8.360 0.446 0.000 0.400 4 F N -1.620 118.285 119.950 -0.076 0.000 2.819 4 F HA 0.076 4.495 4.527 -0.179 0.000 0.325 4 F C -1.349 174.417 175.800 -0.058 0.000 1.041 4 F CA 0.664 58.609 58.000 -0.092 0.000 1.184 4 F CB 2.046 41.035 39.000 -0.018 0.000 1.019 4 F HN 0.161 8.567 8.300 0.176 0.000 0.590 5 K N -1.007 119.356 120.400 -0.060 0.000 2.426 5 K HA 0.243 4.421 4.320 -0.237 0.000 0.251 5 K C -1.050 175.526 176.600 -0.039 0.000 0.941 5 K CA -1.457 54.765 56.287 -0.109 0.000 0.808 5 K CB 2.700 35.197 32.500 -0.006 0.000 1.265 5 K HN -0.427 7.859 8.250 0.057 -0.002 0.432 6 L N 0.841 122.034 121.223 -0.050 0.000 2.469 6 L HA 0.445 4.791 4.340 0.009 0.000 0.253 6 L C -1.224 175.647 176.870 0.002 0.000 1.143 6 L CA -2.736 52.097 54.840 -0.012 0.000 0.804 6 L CB -0.008 42.038 42.059 -0.023 0.000 1.214 6 L HN 0.225 8.405 8.230 -0.083 0.000 0.476 7 P HA -0.186 4.244 4.420 0.017 0.000 0.212 7 P C -1.967 175.339 177.300 0.010 0.000 1.069 7 P CA 1.249 64.357 63.100 0.012 0.000 1.331 7 P CB -0.865 30.841 31.700 0.010 0.000 1.513 8 D N 0.708 121.118 120.400 0.016 0.000 3.203 8 D HA -0.002 4.651 4.640 0.021 0.000 0.249 8 D C -0.279 176.045 176.300 0.041 0.000 1.522 8 D CA 0.029 54.044 54.000 0.025 0.000 1.248 8 D CB 2.234 43.049 40.800 0.024 0.000 1.126 8 D HN -0.258 8.120 8.370 0.021 0.005 0.326 9 I N -6.129 114.472 120.570 0.052 0.000 5.200 9 I HA -0.429 3.772 4.170 0.052 0.000 0.126 9 I C -0.308 175.826 176.117 0.028 0.000 1.374 9 I CA 1.096 62.421 61.300 0.041 0.000 2.633 9 I CB -2.548 35.464 38.000 0.020 0.000 2.409 9 I HN 0.173 8.415 8.210 0.054 0.000 0.319 10 G N -2.377 106.473 108.800 0.083 0.000 4.248 10 G HA2 -0.068 3.876 3.960 -0.026 0.000 0.218 10 G HA3 -0.068 3.912 3.960 0.033 0.000 0.218 10 G C -1.055 173.959 174.900 0.190 0.000 0.790 10 G CA 0.116 45.258 45.100 0.071 0.000 0.844 10 G HN 0.253 8.983 8.290 0.147 -0.352 0.588 11 E N 0.330 120.631 120.200 0.169 0.000 2.446 11 E HA 0.243 4.658 4.350 0.108 0.000 0.251 11 E C 0.723 177.337 176.600 0.023 0.000 1.087 11 E CA -1.442 55.021 56.400 0.104 0.000 0.937 11 E CB 2.202 31.924 29.700 0.037 0.000 1.254 11 E HN -0.399 8.463 8.360 0.132 -0.422 0.479 12 G N 0.650 109.428 108.800 -0.036 0.000 3.011 12 G HA2 -0.291 3.616 3.960 -0.089 0.000 0.312 12 G HA3 -0.291 3.619 3.960 -0.084 0.000 0.312 12 G C 0.145 174.888 174.900 -0.262 0.000 1.189 12 G CA 2.131 47.163 45.100 -0.113 0.000 1.054 12 G HN 0.426 8.714 8.290 -0.004 0.000 0.823 13 I N 2.312 122.740 120.570 -0.237 0.000 2.750 13 I HA 0.193 4.127 4.170 -0.394 0.000 0.279 13 I C -0.910 175.087 176.117 -0.199 0.000 1.206 13 I CA -2.104 59.031 61.300 -0.275 0.000 1.101 13 I CB -1.395 36.517 38.000 -0.148 0.000 1.431 13 I HN -0.131 7.987 8.210 -0.146 0.004 0.551 14 H N 0.329 119.396 119.070 -0.005 0.000 2.547 14 H HA 0.057 4.704 4.556 -0.007 -0.095 0.266 14 H C -1.258 174.080 175.328 0.016 0.000 0.988 14 H CA -0.546 55.502 56.048 0.001 0.000 1.147 14 H CB -0.321 29.444 29.762 0.004 0.000 1.365 14 H HN -0.156 7.407 8.280 -1.196 0.000 0.589 15 E N -2.269 118.012 120.200 0.135 0.000 2.440 15 E HA 0.428 4.954 4.350 0.157 -0.082 0.263 15 E C -1.349 175.308 176.600 0.095 0.000 0.938 15 E CA -2.344 54.144 56.400 0.147 0.000 0.831 15 E CB 4.054 33.867 29.700 0.188 0.000 1.456 15 E HN -0.730 7.514 8.360 -0.037 0.094 0.427 16 G N -2.244 106.627 108.800 0.119 0.000 2.719 16 G HA2 0.201 4.226 3.960 0.107 0.000 0.284 16 G HA3 0.201 4.295 3.960 0.222 0.000 0.284 16 G C -2.744 172.216 174.900 0.100 0.000 1.488 16 G CA 0.179 45.361 45.100 0.138 0.000 1.139 16 G HN 0.623 8.911 8.290 0.121 0.075 0.552 17 E N 7.367 127.606 120.200 0.065 0.000 2.055 17 E HA 0.359 4.738 4.350 0.049 0.000 0.274 17 E C -1.769 174.847 176.600 0.026 0.000 0.949 17 E CA -1.762 54.663 56.400 0.042 0.000 0.775 17 E CB 2.125 31.840 29.700 0.026 0.000 1.097 17 E HN -0.006 8.386 8.360 0.053 0.000 0.404 18 I N 7.171 127.756 120.570 0.025 0.000 2.331 18 I HA 0.084 4.341 4.170 -0.068 -0.128 0.292 18 I C -0.391 175.715 176.117 -0.019 0.000 0.998 18 I CA 0.360 61.645 61.300 -0.026 0.000 1.267 18 I CB 0.337 38.339 38.000 0.004 0.000 1.386 18 I HN -0.330 7.907 8.210 0.045 0.000 0.476 19 V N 8.368 128.251 119.914 -0.052 0.000 2.391 19 V HA 0.003 4.117 4.120 -0.011 0.000 0.237 19 V C 0.048 176.118 176.094 -0.039 0.000 1.046 19 V CA 2.166 64.447 62.300 -0.032 0.000 1.053 19 V CB 0.594 32.398 31.823 -0.032 0.000 0.704 19 V HN 0.897 8.930 8.190 -0.083 0.107 0.475 20 K N -1.600 118.750 120.400 -0.083 0.000 2.435 20 K HA 0.329 4.630 4.320 -0.033 0.000 0.251 20 K C -2.401 174.132 176.600 -0.111 0.000 0.954 20 K CA -1.187 55.045 56.287 -0.093 0.000 0.820 20 K CB 3.244 35.642 32.500 -0.170 0.000 1.292 20 K HN -0.810 7.381 8.250 -0.098 0.000 0.436 21 W N 0.481 121.765 121.300 -0.027 0.000 2.804 21 W HA 0.004 4.875 4.660 0.350 0.000 0.352 21 W C -1.454 175.108 176.519 0.071 0.000 1.153 21 W CA -0.233 57.201 57.345 0.148 0.000 1.119 21 W CB 3.171 32.667 29.460 0.061 0.000 1.448 21 W HN 0.176 8.419 8.180 0.105 0.000 0.600 22 F N -1.438 118.769 119.950 0.429 0.000 2.856 22 F HA 0.101 4.719 4.527 0.151 0.000 0.338 22 F C -0.254 175.652 175.800 0.177 0.000 1.100 22 F CA -0.769 57.360 58.000 0.215 0.000 1.150 22 F CB 1.405 40.495 39.000 0.149 0.000 1.101 22 F HN -0.012 9.016 8.300 1.213 0.000 0.548 23 V N -3.204 116.929 119.914 0.365 0.000 3.234 23 V HA 0.179 4.378 4.120 0.132 0.000 0.317 23 V C -0.709 175.395 176.094 0.018 0.000 1.081 23 V CA -1.686 60.689 62.300 0.125 0.000 1.037 23 V CB 1.651 33.477 31.823 0.004 0.000 1.148 23 V HN -0.572 7.923 8.190 0.509 0.000 0.453 24 K N 0.576 120.965 120.400 -0.019 0.000 3.278 24 K HA 0.323 4.611 4.320 -0.053 0.000 0.200 24 K C -2.211 174.354 176.600 -0.059 0.000 1.107 24 K CA -1.516 54.748 56.287 -0.038 0.000 0.923 24 K CB -0.818 31.677 32.500 -0.008 0.000 0.787 24 K HN 0.514 8.758 8.250 -0.010 0.000 0.481 25 P HA -0.213 4.088 4.420 -0.198 0.000 0.290 25 P C 0.075 177.339 177.300 -0.060 0.000 1.659 25 P CA 0.167 63.194 63.100 -0.121 0.000 1.318 25 P CB 0.666 32.298 31.700 -0.113 0.000 0.632 26 G N -2.139 106.628 108.800 -0.055 0.000 3.440 26 G HA2 -0.116 3.862 3.960 0.030 0.000 0.263 26 G HA3 -0.116 3.861 3.960 0.029 0.000 0.263 26 G C -0.308 174.597 174.900 0.008 0.000 1.236 26 G CA -0.702 44.403 45.100 0.008 0.000 0.927 26 G HN 0.285 8.515 8.290 -0.101 0.000 0.530 27 D N -1.006 119.389 120.400 -0.009 0.000 1.637 27 D HA -0.469 4.163 4.640 -0.013 0.000 0.621 27 D C -0.663 175.642 176.300 0.009 0.000 0.674 27 D CA 3.046 57.044 54.000 -0.004 0.000 1.736 27 D CB 0.098 40.896 40.800 -0.003 0.000 0.266 27 D HN 0.140 8.322 8.370 -0.025 0.173 0.267 28 E N 0.140 120.349 120.200 0.015 0.000 2.109 28 E HA 0.060 4.424 4.350 0.022 0.000 0.278 28 E C -1.351 175.266 176.600 0.028 0.000 0.954 28 E CA -0.690 55.722 56.400 0.021 0.000 0.779 28 E CB 0.786 30.496 29.700 0.017 0.000 1.093 28 E HN -0.065 8.304 8.360 0.015 0.000 0.401 29 V N 5.499 125.435 119.914 0.036 0.000 2.975 29 V HA 0.243 4.388 4.120 0.041 0.000 0.318 29 V C -1.398 174.719 176.094 0.039 0.000 1.077 29 V CA -2.674 59.652 62.300 0.043 0.000 1.000 29 V CB 3.757 35.615 31.823 0.059 0.000 1.066 29 V HN 0.380 8.592 8.190 0.038 0.000 0.452 30 N N 6.047 124.770 118.700 0.037 0.000 2.620 30 N HA 0.089 4.843 4.740 0.023 0.000 0.307 30 N C -1.392 174.139 175.510 0.036 0.000 1.316 30 N CA -1.361 51.706 53.050 0.029 0.000 0.931 30 N CB 1.193 39.694 38.487 0.022 0.000 1.116 30 N HN 0.216 8.620 8.380 0.039 0.000 0.573 31 E N -1.587 118.628 120.200 0.026 0.000 3.406 31 E HA 0.154 4.649 4.350 0.052 -0.115 0.210 31 E C -1.788 174.826 176.600 0.024 0.000 1.167 31 E CA -0.858 55.560 56.400 0.031 0.000 1.132 31 E CB -0.337 29.367 29.700 0.007 0.000 1.309 31 E HN 0.176 8.546 8.360 0.017 0.000 0.424 32 D N -1.160 119.255 120.400 0.024 0.000 1.697 32 D HA -0.073 4.573 4.640 0.009 0.000 0.521 32 D C 0.571 176.868 176.300 -0.006 0.000 1.190 32 D CA 0.717 54.722 54.000 0.009 0.000 1.081 32 D CB 0.577 41.380 40.800 0.004 0.000 2.624 32 D HN 0.163 8.628 8.370 0.032 -0.076 0.313 33 D N 0.592 120.991 120.400 -0.002 0.000 3.662 33 D HA -0.445 4.192 4.640 -0.005 0.000 0.166 33 D C -0.896 175.353 176.300 -0.086 0.000 0.980 33 D CA 2.037 56.027 54.000 -0.017 0.000 0.817 33 D CB 0.427 41.237 40.800 0.016 0.000 0.430 33 D HN 0.092 8.787 8.370 0.010 -0.319 0.381 34 V N -1.308 118.519 119.914 -0.145 0.000 3.096 34 V HA 0.133 4.048 4.120 -0.342 0.000 0.319 34 V C -0.609 175.274 176.094 -0.351 0.000 1.103 34 V CA -0.971 61.101 62.300 -0.379 0.000 1.016 34 V CB 2.343 33.754 31.823 -0.686 0.000 1.090 34 V HN 0.058 8.200 8.190 -0.081 0.000 0.449 35 L N -1.392 119.519 121.223 -0.520 0.000 2.287 35 L HA 0.339 4.770 4.340 -0.238 -0.234 0.287 35 L C -0.408 176.167 176.870 -0.493 0.000 1.022 35 L CA -2.298 52.329 54.840 -0.354 0.000 0.814 35 L CB -1.022 40.900 42.059 -0.228 0.000 1.217 35 L HN 0.016 7.808 8.230 -0.730 0.000 0.420 36 C N 2.951 122.028 119.300 -0.371 0.000 2.657 36 C HA -0.157 4.073 4.460 -0.384 0.000 0.404 36 C C -0.323 174.531 174.990 -0.227 0.000 1.291 36 C CA 0.355 59.090 59.018 -0.472 0.000 2.218 36 C CB 1.545 28.824 27.740 -0.769 0.000 2.687 36 C HN -0.258 7.754 8.230 -0.271 0.056 0.634 37 E N 2.902 123.009 120.200 -0.154 0.000 2.035 37 E HA 0.549 5.048 4.350 -0.039 -0.172 0.271 37 E C -1.171 175.364 176.600 -0.108 0.000 0.953 37 E CA -0.785 55.581 56.400 -0.058 0.000 0.777 37 E CB 0.927 30.657 29.700 0.050 0.000 1.104 37 E HN -0.125 8.099 8.360 -0.227 0.000 0.408 38 V N 4.714 124.585 119.914 -0.071 0.000 2.667 38 V HA 0.852 5.131 4.120 -0.043 -0.184 0.308 38 V C -1.599 174.482 176.094 -0.021 0.000 1.048 38 V CA -2.481 59.797 62.300 -0.036 0.000 0.928 38 V CB 2.821 34.650 31.823 0.010 0.000 1.004 38 V HN -0.058 8.097 8.190 -0.059 0.000 0.444 39 Q N 4.843 124.636 119.800 -0.012 0.000 2.348 39 Q HA 0.434 4.859 4.340 -0.015 -0.094 0.271 39 Q C -1.716 174.278 176.000 -0.011 0.000 1.067 39 Q CA -1.253 54.543 55.803 -0.011 0.000 0.839 39 Q CB 3.794 32.528 28.738 -0.008 0.000 1.354 39 Q HN 0.799 9.067 8.270 -0.005 0.000 0.447 40 N N 4.784 123.473 118.700 -0.017 0.000 3.157 40 N HA 0.233 4.958 4.740 -0.024 0.000 0.291 40 N C -0.772 174.724 175.510 -0.023 0.000 1.515 40 N CA -1.378 51.656 53.050 -0.026 0.000 0.807 40 N CB 2.693 41.156 38.487 -0.039 0.000 1.672 40 N HN 0.378 8.748 8.380 -0.017 0.000 0.592 41 D N -1.743 118.639 120.400 -0.030 0.000 3.725 41 D HA -0.348 4.279 4.640 -0.021 0.000 0.413 41 D C 0.539 176.829 176.300 -0.016 0.000 1.205 41 D CA 2.532 56.517 54.000 -0.024 0.000 1.211 41 D CB -0.189 40.592 40.800 -0.030 0.000 0.901 41 D HN 0.165 8.509 8.370 -0.042 0.000 0.578 42 K N -2.511 117.879 120.400 -0.017 0.000 2.562 42 K HA 0.070 4.384 4.320 -0.010 0.000 0.218 42 K C -1.229 175.364 176.600 -0.013 0.000 1.374 42 K CA -0.441 55.839 56.287 -0.012 0.000 0.996 42 K CB 1.723 34.216 32.500 -0.011 0.000 1.127 42 K HN -0.309 7.929 8.250 -0.021 0.000 0.603 43 A N -0.275 122.535 122.820 -0.017 0.000 2.312 43 A HA 0.341 4.653 4.320 -0.013 0.000 0.310 43 A C -3.069 174.504 177.584 -0.017 0.000 1.139 43 A CA -1.167 50.860 52.037 -0.016 0.000 0.886 43 A CB 2.149 21.137 19.000 -0.019 0.000 1.350 43 A HN -0.525 7.817 8.150 -0.020 -0.204 0.479 44 V N -2.352 117.552 119.914 -0.017 0.000 2.876 44 V HA 0.641 4.850 4.120 -0.019 -0.101 0.312 44 V C -0.725 175.356 176.094 -0.022 0.000 1.085 44 V CA -1.565 60.725 62.300 -0.017 0.000 0.945 44 V CB 2.854 34.670 31.823 -0.012 0.000 1.017 44 V HN 0.047 8.228 8.190 -0.016 0.000 0.428 45 V N 3.657 123.555 119.914 -0.027 0.000 3.046 45 V HA 0.371 4.472 4.120 -0.033 0.000 0.316 45 V C -1.701 174.368 176.094 -0.042 0.000 1.104 45 V CA -2.416 59.863 62.300 -0.035 0.000 1.006 45 V CB 3.600 35.398 31.823 -0.042 0.000 1.058 45 V HN 1.008 9.075 8.190 -0.026 0.107 0.440 46 E N 1.609 121.779 120.200 -0.049 0.000 2.191 46 E HA 0.599 5.107 4.350 -0.084 -0.209 0.263 46 E C -1.374 175.180 176.600 -0.076 0.000 0.881 46 E CA -2.033 54.325 56.400 -0.070 0.000 0.757 46 E CB 2.125 31.789 29.700 -0.060 0.000 1.147 46 E HN 0.065 8.397 8.360 -0.045 0.000 0.414 47 I N 3.687 124.202 120.570 -0.092 0.000 2.557 47 I HA 0.331 4.468 4.170 -0.056 0.000 0.277 47 I C -1.216 174.857 176.117 -0.073 0.000 1.106 47 I CA -3.614 57.649 61.300 -0.061 0.000 1.180 47 I CB 0.059 38.059 38.000 -0.001 0.000 1.392 47 I HN -0.104 8.125 8.210 -0.126 -0.095 0.506 48 P HA -0.008 4.401 4.420 -0.107 -0.054 0.291 48 P C -0.664 176.630 177.300 -0.010 0.000 1.287 48 P CA -0.674 62.387 63.100 -0.065 0.000 0.767 48 P CB 0.838 32.508 31.700 -0.051 0.000 1.290 49 S N -1.342 114.365 115.700 0.012 0.000 2.567 49 S HA 0.326 4.841 4.470 0.074 0.000 0.262 49 S C -0.447 174.207 174.600 0.091 0.000 1.237 49 S CA -2.403 55.834 58.200 0.061 0.000 1.093 49 S CB 0.168 63.406 63.200 0.064 0.000 1.095 49 S HN -0.284 8.022 8.310 -0.006 0.000 0.489 50 P HA -0.288 4.210 4.420 0.130 0.000 0.222 50 P C -1.189 176.238 177.300 0.213 0.000 1.157 50 P CA 2.251 65.456 63.100 0.175 0.000 0.905 50 P CB 0.132 31.969 31.700 0.228 0.000 0.792 51 V N -8.557 111.519 119.914 0.269 0.000 3.102 51 V HA 0.051 4.425 4.120 0.111 -0.188 0.312 51 V C -2.055 174.139 176.094 0.167 0.000 1.135 51 V CA -3.604 58.828 62.300 0.220 0.000 1.022 51 V CB 4.162 36.219 31.823 0.391 0.000 1.056 51 V HN -0.766 7.600 8.190 0.299 0.003 0.436 52 K N 1.193 121.651 120.400 0.098 0.000 2.210 52 K HA 0.456 4.969 4.320 0.086 -0.141 0.236 52 K C -0.688 175.963 176.600 0.086 0.000 1.016 52 K CA -2.069 54.263 56.287 0.075 0.000 0.913 52 K CB 2.465 34.983 32.500 0.030 0.000 1.141 52 K HN -0.321 8.179 8.250 0.053 -0.218 0.462 53 G N -1.913 106.929 108.800 0.069 0.000 2.384 53 G HA2 -0.158 3.830 3.960 0.046 0.000 0.150 53 G HA3 -0.158 4.120 3.960 0.088 -0.266 0.150 53 G C -2.396 172.538 174.900 0.057 0.000 1.269 53 G CA 0.285 45.425 45.100 0.065 0.000 1.094 53 G HN -0.478 7.847 8.290 0.058 0.000 0.467 54 K N 0.733 121.168 120.400 0.058 0.000 2.280 54 K HA 0.931 5.423 4.320 0.033 -0.153 0.234 54 K C -1.249 175.378 176.600 0.044 0.000 1.028 54 K CA -2.931 53.380 56.287 0.040 0.000 0.882 54 K CB 3.630 36.148 32.500 0.029 0.000 1.194 54 K HN 0.241 8.828 8.250 0.070 -0.296 0.458 55 V N 1.515 121.440 119.914 0.019 0.000 2.320 55 V HA 0.219 4.344 4.120 0.009 0.000 0.257 55 V C 0.185 176.261 176.094 -0.029 0.000 0.996 55 V CA -1.337 60.961 62.300 -0.004 0.000 0.928 55 V CB -0.607 31.206 31.823 -0.017 0.000 1.169 55 V HN 0.136 8.255 8.190 0.011 0.077 0.475 56 L N 2.817 124.034 121.223 -0.011 0.000 1.978 56 L HA -0.292 4.041 4.340 -0.013 0.000 0.235 56 L C 0.229 177.069 176.870 -0.049 0.000 1.094 56 L CA 2.797 57.626 54.840 -0.018 0.000 0.814 56 L CB -0.106 41.954 42.059 0.001 0.000 0.911 56 L HN -0.177 8.013 8.230 0.013 0.047 0.442 57 E N -6.379 113.783 120.200 -0.063 0.000 2.446 57 E HA 0.178 4.462 4.350 -0.110 0.000 0.276 57 E C -2.304 174.208 176.600 -0.145 0.000 0.969 57 E CA -1.729 54.613 56.400 -0.097 0.000 0.800 57 E CB 2.936 32.597 29.700 -0.065 0.000 1.341 57 E HN -0.256 8.074 8.360 -0.049 0.000 0.460 58 I N -1.763 118.695 120.570 -0.186 0.000 2.647 58 I HA 0.266 4.418 4.170 -0.230 -0.120 0.295 58 I C -0.654 175.367 176.117 -0.160 0.000 1.078 58 I CA -0.694 60.456 61.300 -0.251 0.000 1.048 58 I CB 2.664 40.397 38.000 -0.444 0.000 1.239 58 I HN 0.325 8.437 8.210 -0.165 0.000 0.421 59 L N 5.162 126.313 121.223 -0.120 0.000 2.356 59 L HA 0.267 4.567 4.340 -0.067 0.000 0.193 59 L C 0.379 177.215 176.870 -0.056 0.000 1.087 59 L CA 1.567 56.365 54.840 -0.070 0.000 0.817 59 L CB 1.148 43.184 42.059 -0.038 0.000 1.035 59 L HN 0.735 8.890 8.230 -0.125 0.000 0.482 60 V N -1.957 117.932 119.914 -0.042 0.000 2.204 60 V HA 0.169 4.283 4.120 -0.008 0.000 0.264 60 V C -1.770 174.335 176.094 0.018 0.000 1.106 60 V CA -2.454 59.843 62.300 -0.006 0.000 0.947 60 V CB -0.650 31.183 31.823 0.017 0.000 1.164 60 V HN -0.484 7.677 8.190 -0.047 0.000 0.461 61 P HA -0.152 4.178 4.420 -0.151 0.000 0.202 61 P C -0.836 176.682 177.300 0.362 0.000 1.121 61 P CA 2.067 65.163 63.100 -0.006 0.000 0.939 61 P CB 0.530 32.146 31.700 -0.141 0.000 0.761 62 E N -3.480 116.888 120.200 0.280 0.000 2.440 62 E HA 0.031 4.506 4.350 0.210 0.000 0.263 62 E C 1.092 177.761 176.600 0.115 0.000 0.938 62 E CA -1.844 54.702 56.400 0.242 0.000 0.831 62 E CB 1.693 31.565 29.700 0.287 0.000 1.456 62 E HN -0.642 7.815 8.360 0.162 0.000 0.427 63 G N -0.914 107.932 108.800 0.077 0.000 2.507 63 G HA2 -0.442 3.539 3.960 0.035 0.000 0.240 63 G HA3 -0.442 3.544 3.960 0.043 0.000 0.240 63 G C -0.315 174.609 174.900 0.041 0.000 1.119 63 G CA 1.787 46.915 45.100 0.046 0.000 0.664 63 G HN 0.222 8.555 8.290 0.072 0.000 0.516 64 T N 3.419 118.002 114.554 0.049 0.000 2.910 64 T HA 0.252 4.623 4.350 0.035 0.000 0.279 64 T C -1.713 173.017 174.700 0.051 0.000 0.989 64 T CA -0.900 61.226 62.100 0.042 0.000 0.968 64 T CB 1.758 70.648 68.868 0.037 0.000 1.135 64 T HN -0.455 7.701 8.240 0.063 0.122 0.562 65 V N -0.323 119.621 119.914 0.050 0.000 2.715 65 V HA 0.698 5.019 4.120 0.067 -0.161 0.310 65 V C -1.063 175.071 176.094 0.067 0.000 1.054 65 V CA -1.752 60.584 62.300 0.061 0.000 0.928 65 V CB 2.904 34.760 31.823 0.056 0.000 1.007 65 V HN 0.165 8.381 8.190 0.043 0.000 0.437 66 A N 4.747 127.620 122.820 0.088 0.000 2.387 66 A HA 0.485 4.850 4.320 0.076 0.000 0.303 66 A C -2.149 175.503 177.584 0.114 0.000 1.145 66 A CA -1.826 50.269 52.037 0.096 0.000 0.801 66 A CB 2.879 21.947 19.000 0.112 0.000 1.342 66 A HN 0.664 8.768 8.150 0.100 0.106 0.440 67 T N -2.025 112.593 114.554 0.107 0.000 2.708 67 T HA 0.602 5.140 4.350 0.130 -0.110 0.256 67 T C -0.974 173.796 174.700 0.117 0.000 0.946 67 T CA -2.011 60.154 62.100 0.109 0.000 1.039 67 T CB 1.572 70.483 68.868 0.071 0.000 1.557 67 T HN 0.174 8.471 8.240 0.095 0.000 0.576 68 V N -1.084 118.887 119.914 0.095 0.000 2.864 68 V HA 0.274 4.449 4.120 0.092 0.000 0.314 68 V C 0.533 176.663 176.094 0.060 0.000 1.073 68 V CA -1.779 60.569 62.300 0.080 0.000 0.956 68 V CB 1.758 33.623 31.823 0.068 0.000 1.023 68 V HN -0.188 8.053 8.190 0.085 0.000 0.435 69 G N 4.016 112.849 108.800 0.055 0.000 2.345 69 G HA2 -0.320 3.662 3.960 0.037 0.000 0.218 69 G HA3 -0.320 3.660 3.960 0.034 0.000 0.218 69 G C -1.233 173.695 174.900 0.047 0.000 1.058 69 G CA 0.058 45.183 45.100 0.041 0.000 0.632 69 G HN 0.384 8.710 8.290 0.061 0.000 0.508 70 Q N 0.632 120.467 119.800 0.058 0.000 2.204 70 Q HA 0.369 4.738 4.340 0.049 0.000 0.254 70 Q C -1.286 174.765 176.000 0.085 0.000 0.981 70 Q CA -0.935 54.903 55.803 0.060 0.000 0.897 70 Q CB 2.180 30.952 28.738 0.058 0.000 1.273 70 Q HN -0.075 8.084 8.270 0.064 0.149 0.464 71 T N 0.648 115.249 114.554 0.079 0.000 2.889 71 T HA 0.126 4.564 4.350 0.147 0.000 0.278 71 T C -1.382 173.369 174.700 0.085 0.000 0.995 71 T CA -0.513 61.648 62.100 0.102 0.000 0.966 71 T CB 1.270 70.181 68.868 0.073 0.000 1.237 71 T HN 0.047 8.322 8.240 0.058 0.000 0.591 72 L N -2.085 119.171 121.223 0.054 0.000 2.865 72 L HA 0.430 4.752 4.340 -0.031 0.000 0.167 72 L C -1.700 175.099 176.870 -0.118 0.000 1.135 72 L CA 0.832 55.629 54.840 -0.071 0.000 0.895 72 L CB 2.508 44.372 42.059 -0.325 0.000 1.643 72 L HN -0.066 8.214 8.230 0.083 0.000 0.518 73 I N -6.357 114.130 120.570 -0.138 0.000 3.174 73 I HA 0.577 4.807 4.170 -0.121 -0.133 0.313 73 I C -2.253 173.861 176.117 -0.005 0.000 1.155 73 I CA -2.538 58.693 61.300 -0.115 0.000 0.977 73 I CB 3.607 41.503 38.000 -0.173 0.000 1.248 73 I HN -0.625 7.502 8.210 -0.138 0.000 0.453 74 T N 2.004 116.561 114.554 0.006 0.000 2.883 74 T HA 0.368 4.855 4.350 0.089 -0.083 0.296 74 T C -2.363 172.385 174.700 0.080 0.000 1.117 74 T CA -2.048 60.092 62.100 0.066 0.000 1.006 74 T CB 2.400 71.307 68.868 0.064 0.000 1.191 74 T HN -0.327 7.895 8.240 -0.031 0.000 0.508 75 L N 1.189 122.506 121.223 0.157 0.000 2.393 75 L HA 0.490 4.911 4.340 0.135 0.000 0.260 75 L C -2.717 174.290 176.870 0.230 0.000 1.002 75 L CA -1.602 53.358 54.840 0.201 0.000 0.818 75 L CB 4.612 46.838 42.059 0.277 0.000 1.369 75 L HN -0.273 8.078 8.230 0.202 0.000 0.412 76 D N -0.419 120.083 120.400 0.169 0.000 2.375 76 D HA 0.237 4.951 4.640 0.123 0.000 0.247 76 D C -1.907 174.469 176.300 0.128 0.000 1.061 76 D CA -0.988 53.086 54.000 0.124 0.000 0.834 76 D CB 2.236 43.082 40.800 0.078 0.000 1.247 76 D HN -0.040 8.418 8.370 0.147 0.000 0.489 77 A N 1.742 124.623 122.820 0.101 0.000 3.410 77 A HA 0.572 4.949 4.320 0.094 0.000 0.276 77 A C -1.786 175.833 177.584 0.059 0.000 0.995 77 A CA -2.839 49.257 52.037 0.098 0.000 0.934 77 A CB 0.406 19.495 19.000 0.147 0.000 1.191 77 A HN 0.492 8.688 8.150 0.078 0.000 0.511 78 P HA -0.100 4.334 4.420 0.023 0.000 0.219 78 P C -0.585 176.726 177.300 0.019 0.000 1.501 78 P CA 0.751 63.866 63.100 0.025 0.000 1.124 78 P CB -2.168 29.545 31.700 0.021 0.000 1.848 79 G N 0.489 109.308 108.800 0.032 0.000 2.441 79 G HA2 -0.269 3.707 3.960 0.027 0.000 0.233 79 G HA3 -0.269 3.694 3.960 0.005 0.000 0.233 79 G C -2.253 172.678 174.900 0.053 0.000 1.703 79 G CA -0.119 44.997 45.100 0.026 0.000 1.020 79 G HN 0.176 8.453 8.290 0.046 0.040 0.600 80 Y N 0.000 120.258 120.300 -0.071 0.000 2.660 80 Y HA 0.000 4.511 4.550 -0.065 0.000 0.201 80 Y CA 0.000 58.047 58.100 -0.089 0.000 1.940 80 Y CB 0.000 38.372 38.460 -0.146 0.000 1.050 80 Y HN 0.000 8.351 8.280 0.118 0.000 0.758