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 1mg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGMIVFVRFN SSYGFPVEVD SDTSILQLKE VVAKRQGVPA DQLRVIFAGK DATA SEQUENCE ELPNHLTVQN CDLEQQSIVH IVQRPRRR 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 M HA 0.000 4.481 4.480 0.002 0.000 0.000 1 M C 0.000 176.300 176.300 -0.000 0.000 0.000 1 M CA 0.000 55.300 55.300 0.001 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 2 G N -1.078 107.720 108.800 -0.004 0.000 2.627 2 G HA2 -0.064 3.889 3.960 -0.011 0.000 0.680 2 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.680 2 G C -1.926 172.970 174.900 -0.007 0.000 1.341 2 G CA -0.748 44.348 45.100 -0.007 0.000 0.835 2 G HN -0.396 7.891 8.290 -0.005 0.000 0.643 3 M N 1.040 120.632 119.600 -0.013 0.000 2.654 3 M HA 0.408 4.883 4.480 -0.009 0.000 0.310 3 M C -1.454 174.837 176.300 -0.016 0.000 1.211 3 M CA -0.680 54.612 55.300 -0.013 0.000 0.947 3 M CB 3.242 35.831 32.600 -0.018 0.000 1.647 3 M HN 0.084 8.364 8.290 -0.017 0.000 0.481 4 I N 1.502 122.062 120.570 -0.016 0.000 2.634 4 I HA 0.381 4.763 4.170 -0.029 -0.229 0.284 4 I C -0.168 175.930 176.117 -0.031 0.000 1.124 4 I CA 0.881 62.166 61.300 -0.025 0.000 1.417 4 I CB 1.042 39.033 38.000 -0.015 0.000 1.396 4 I HN 0.120 8.323 8.210 -0.012 0.000 0.571 5 V N 4.175 124.053 119.914 -0.061 0.000 2.966 5 V HA 0.094 4.292 4.120 -0.007 -0.083 0.317 5 V C -1.398 174.675 176.094 -0.036 0.000 1.070 5 V CA -1.170 61.102 62.300 -0.046 0.000 1.008 5 V CB 1.414 33.190 31.823 -0.079 0.000 1.070 5 V HN 0.487 8.620 8.190 -0.095 0.000 0.457 6 F N 4.821 124.650 119.950 -0.201 0.000 2.313 6 F HA 0.310 4.658 4.527 -0.299 0.000 0.369 6 F C -1.852 173.756 175.800 -0.319 0.000 1.109 6 F CA -2.252 55.597 58.000 -0.252 0.000 1.132 6 F CB 0.981 39.882 39.000 -0.166 0.000 1.291 6 F HN 0.009 8.353 8.300 0.121 0.029 0.496 7 V N 8.732 128.130 119.914 -0.859 0.000 2.368 7 V HA 0.000 3.803 4.120 -0.528 0.000 0.266 7 V C -1.201 174.398 176.094 -0.824 0.000 1.045 7 V CA -0.954 60.865 62.300 -0.802 0.000 0.899 7 V CB 0.398 31.598 31.823 -1.039 0.000 1.006 7 V HN 0.033 7.637 8.190 -0.977 0.000 0.470 8 R N 7.772 127.928 120.500 -0.573 0.000 2.325 8 R HA 0.097 4.148 4.340 -0.481 0.000 0.323 8 R C -0.693 175.596 176.300 -0.018 0.000 1.177 8 R CA -1.970 53.924 56.100 -0.344 0.000 1.018 8 R CB -1.256 28.934 30.300 -0.183 0.000 1.070 8 R HN -0.200 7.787 8.270 -0.472 0.000 0.495 9 F N 6.795 126.784 119.950 0.065 0.000 2.516 9 F HA -0.167 4.428 4.527 0.113 0.000 0.351 9 F C -0.462 175.399 175.800 0.102 0.000 1.208 9 F CA -0.750 57.336 58.000 0.143 0.000 1.073 9 F CB -1.226 37.933 39.000 0.265 0.000 1.203 9 F HN -0.013 8.383 8.300 0.160 0.000 0.602 10 N N 2.861 121.733 118.700 0.288 0.000 1.217 10 N HA -0.446 4.377 4.740 0.140 0.000 0.134 10 N C -1.824 173.787 175.510 0.168 0.000 0.831 10 N CA 2.037 55.189 53.050 0.170 0.000 0.924 10 N CB -0.410 38.137 38.487 0.101 0.000 1.146 10 N HN -0.288 8.268 8.380 0.295 0.000 0.558 11 S N 0.621 116.409 115.700 0.146 0.000 2.521 11 S HA 0.255 4.810 4.470 0.141 0.000 0.295 11 S C -0.169 174.523 174.600 0.153 0.000 1.098 11 S CA -0.225 58.055 58.200 0.134 0.000 0.999 11 S CB 1.353 64.608 63.200 0.091 0.000 1.034 11 S HN -0.028 8.357 8.310 0.125 0.000 0.483 12 S N 0.243 116.029 115.700 0.143 0.000 2.857 12 S HA -0.380 4.150 4.470 0.100 0.000 0.268 12 S C -1.577 173.122 174.600 0.165 0.000 1.297 12 S CA 1.473 59.750 58.200 0.129 0.000 1.280 12 S CB 0.056 63.324 63.200 0.112 0.000 1.562 12 S HN 0.630 9.019 8.310 0.132 0.000 0.661 13 Y N 0.976 121.335 120.300 0.100 0.000 2.327 13 Y HA 0.059 4.684 4.550 0.124 0.000 0.325 13 Y C -2.393 173.602 175.900 0.160 0.000 0.999 13 Y CA -0.393 57.790 58.100 0.137 0.000 1.195 13 Y CB 2.019 40.561 38.460 0.137 0.000 1.132 13 Y HN -0.769 7.590 8.280 0.283 0.091 0.455 14 G N 4.464 113.319 108.800 0.093 0.000 2.530 14 G HA2 0.382 4.515 3.960 -0.087 0.000 0.316 14 G HA3 0.382 4.174 3.960 -0.280 0.000 0.316 14 G C -2.328 172.596 174.900 0.039 0.000 1.298 14 G CA -0.856 44.202 45.100 -0.071 0.000 0.948 14 G HN -0.178 8.029 8.290 -0.137 0.000 0.486 15 F N 2.179 122.027 119.950 -0.171 0.000 2.529 15 F HA 0.477 5.032 4.527 0.047 0.000 0.320 15 F C -2.886 172.818 175.800 -0.159 0.000 1.118 15 F CA -3.844 54.132 58.000 -0.040 0.000 0.915 15 F CB 2.936 42.044 39.000 0.180 0.000 1.161 15 F HN 0.367 8.475 8.300 -0.320 0.000 0.445 16 P HA 0.268 4.609 4.420 -0.381 -0.150 0.282 16 P C -1.579 175.501 177.300 -0.368 0.000 1.262 16 P CA -0.847 62.059 63.100 -0.323 0.000 0.773 16 P CB 0.496 32.197 31.700 0.003 0.000 0.879 17 V N 3.040 122.653 119.914 -0.501 0.000 2.667 17 V HA 0.312 4.561 4.120 0.215 0.000 0.308 17 V C -2.180 173.894 176.094 -0.033 0.000 1.048 17 V CA -3.270 58.959 62.300 -0.117 0.000 0.928 17 V CB 4.008 35.732 31.823 -0.166 0.000 1.004 17 V HN -0.405 7.455 8.190 -0.550 0.000 0.444 18 E N 7.569 127.796 120.200 0.045 0.000 2.081 18 E HA 0.105 4.456 4.350 0.003 0.000 0.276 18 E C -1.051 175.561 176.600 0.020 0.000 0.950 18 E CA -0.767 55.647 56.400 0.024 0.000 0.776 18 E CB 0.257 29.980 29.700 0.039 0.000 1.094 18 E HN 0.235 8.658 8.360 0.104 0.000 0.402 19 V N 3.512 123.426 119.914 -0.000 0.000 3.130 19 V HA 0.457 4.583 4.120 0.010 0.000 0.310 19 V C -2.690 173.398 176.094 -0.010 0.000 1.158 19 V CA -2.502 59.798 62.300 -0.001 0.000 1.029 19 V CB 3.803 35.621 31.823 -0.008 0.000 1.057 19 V HN -0.394 7.789 8.190 -0.012 0.000 0.436 20 D N -0.668 119.727 120.400 -0.009 0.000 2.478 20 D HA 0.295 4.927 4.640 -0.015 0.000 0.263 20 D C 1.238 177.524 176.300 -0.023 0.000 1.153 20 D CA -1.252 52.739 54.000 -0.014 0.000 1.038 20 D CB 1.528 42.323 40.800 -0.008 0.000 1.120 20 D HN -0.445 7.923 8.370 -0.004 0.000 0.564 21 S N -2.193 113.491 115.700 -0.027 0.000 2.595 21 S HA -0.225 4.215 4.470 -0.050 0.000 0.235 21 S C 0.156 174.737 174.600 -0.032 0.000 0.974 21 S CA 2.528 60.705 58.200 -0.037 0.000 0.942 21 S CB -0.435 62.743 63.200 -0.037 0.000 0.766 21 S HN 0.431 8.727 8.310 -0.023 0.000 0.536 22 D N -0.108 120.280 120.400 -0.020 0.000 2.392 22 D HA 0.001 4.632 4.640 -0.014 0.000 0.206 22 D C 0.161 176.456 176.300 -0.009 0.000 1.046 22 D CA 0.150 54.142 54.000 -0.012 0.000 0.865 22 D CB 0.913 41.710 40.800 -0.005 0.000 0.969 22 D HN -0.382 8.079 8.370 -0.017 -0.101 0.509 23 T N 2.199 116.747 114.554 -0.011 0.000 2.800 23 T HA -0.272 4.080 4.350 0.003 0.000 0.283 23 T C -0.028 174.667 174.700 -0.009 0.000 0.999 23 T CA 1.113 63.210 62.100 -0.005 0.000 1.176 23 T CB 0.028 68.893 68.868 -0.005 0.000 0.973 23 T HN -0.316 7.965 8.240 -0.014 -0.049 0.519 24 S N 4.958 120.659 115.700 0.001 0.000 2.373 24 S HA -0.134 4.512 4.470 -0.007 -0.181 0.219 24 S C -0.246 174.346 174.600 -0.012 0.000 1.377 24 S CA 1.284 59.483 58.200 -0.002 0.000 1.021 24 S CB 0.683 63.891 63.200 0.014 0.000 0.777 24 S HN 0.236 8.550 8.310 0.008 0.000 0.463 25 I N -3.099 117.464 120.570 -0.012 0.000 4.706 25 I HA 0.215 4.380 4.170 -0.007 0.000 0.321 25 I C 0.883 177.004 176.117 0.007 0.000 1.249 25 I CA -0.333 60.961 61.300 -0.011 0.000 1.321 25 I CB 2.136 40.116 38.000 -0.033 0.000 1.342 25 I HN -0.227 7.978 8.210 -0.008 0.000 0.463 26 L N 1.056 122.286 121.223 0.011 0.000 2.209 26 L HA -0.210 4.145 4.340 0.026 0.000 0.207 26 L C 1.105 177.992 176.870 0.028 0.000 1.094 26 L CA 3.252 58.105 54.840 0.023 0.000 0.790 26 L CB -0.398 41.675 42.059 0.025 0.000 0.932 26 L HN -0.645 7.590 8.230 0.007 0.000 0.447 27 Q N -1.188 118.627 119.800 0.025 0.000 2.181 27 Q HA -0.350 4.007 4.340 0.029 0.000 0.205 27 Q C 2.025 178.046 176.000 0.034 0.000 0.980 27 Q CA 3.481 59.300 55.803 0.028 0.000 0.862 27 Q CB -0.848 27.904 28.738 0.023 0.000 0.905 27 Q HN 0.005 8.276 8.270 0.021 0.011 0.429 28 L N -1.742 119.498 121.223 0.029 0.000 2.093 28 L HA -0.169 4.195 4.340 0.040 0.000 0.208 28 L C 1.802 178.706 176.870 0.057 0.000 1.085 28 L CA 2.494 57.355 54.840 0.036 0.000 0.755 28 L CB -0.847 41.222 42.059 0.016 0.000 0.904 28 L HN -0.099 8.072 8.230 0.021 0.071 0.435 29 K N -1.825 118.606 120.400 0.052 0.000 2.288 29 K HA -0.289 4.082 4.320 0.085 0.000 0.201 29 K C 2.735 179.379 176.600 0.072 0.000 1.048 29 K CA 3.225 59.553 56.287 0.068 0.000 0.956 29 K CB -0.356 32.177 32.500 0.054 0.000 0.746 29 K HN -0.187 7.850 8.250 0.040 0.236 0.461 30 E N 0.120 120.355 120.200 0.058 0.000 2.051 30 E HA -0.244 4.132 4.350 0.042 0.000 0.189 30 E C 1.960 178.594 176.600 0.058 0.000 0.979 30 E CA 3.005 59.434 56.400 0.049 0.000 0.803 30 E CB 0.050 29.772 29.700 0.036 0.000 0.761 30 E HN -0.084 8.131 8.360 0.051 0.175 0.451 31 V N 0.622 120.580 119.914 0.073 0.000 2.295 31 V HA -0.437 3.718 4.120 0.059 0.000 0.246 31 V C 1.980 178.137 176.094 0.105 0.000 1.049 31 V CA 4.559 66.912 62.300 0.088 0.000 1.024 31 V CB 0.158 32.053 31.823 0.121 0.000 0.648 31 V HN -0.420 7.812 8.190 0.070 0.000 0.447 32 V N -1.080 118.937 119.914 0.172 0.000 2.490 32 V HA -0.462 3.700 4.120 0.069 0.000 0.250 32 V C 1.325 177.593 176.094 0.290 0.000 1.061 32 V CA 4.112 66.544 62.300 0.220 0.000 1.064 32 V CB -0.781 31.175 31.823 0.221 0.000 0.670 32 V HN -0.390 7.895 8.190 0.159 0.000 0.461 33 A N -1.199 121.719 122.820 0.163 0.000 2.015 33 A HA -0.324 4.064 4.320 0.112 0.000 0.219 33 A C 1.615 179.208 177.584 0.015 0.000 1.163 33 A CA 3.014 55.106 52.037 0.092 0.000 0.646 33 A CB -0.953 18.078 19.000 0.053 0.000 0.806 33 A HN -0.243 7.771 8.150 0.128 0.213 0.448 34 K N -1.506 118.898 120.400 0.007 0.000 2.002 34 K HA -0.252 4.043 4.320 -0.041 0.000 0.209 34 K C 3.362 179.902 176.600 -0.100 0.000 1.048 34 K CA 2.377 58.639 56.287 -0.041 0.000 0.930 34 K CB -0.683 31.799 32.500 -0.029 0.000 0.714 34 K HN -0.129 7.990 8.250 0.034 0.152 0.438 35 R N -1.342 119.081 120.500 -0.129 0.000 2.189 35 R HA -0.164 4.061 4.340 -0.192 0.000 0.223 35 R C 2.271 178.300 176.300 -0.451 0.000 1.092 35 R CA 2.235 58.201 56.100 -0.224 0.000 0.989 35 R CB -0.522 29.548 30.300 -0.384 0.000 0.876 35 R HN -0.561 7.641 8.270 -0.113 0.000 0.457 36 Q N -2.548 116.958 119.800 -0.490 0.000 2.432 36 Q HA -0.011 3.513 4.340 -1.360 0.000 0.205 36 Q C 0.433 176.172 176.000 -0.435 0.000 0.945 36 Q CA 0.513 55.820 55.803 -0.826 0.000 0.924 36 Q CB 0.692 29.095 28.738 -0.560 0.000 1.016 36 Q HN -0.476 7.574 8.270 -0.139 0.136 0.503 37 G N -0.569 108.071 108.800 -0.267 0.000 2.160 37 G HA2 -0.339 3.538 3.960 -0.139 0.000 0.244 37 G HA3 -0.339 3.503 3.960 -0.196 0.000 0.244 37 G C -0.987 173.831 174.900 -0.137 0.000 1.022 37 G CA 0.403 45.394 45.100 -0.181 0.000 0.741 37 G HN -0.374 7.622 8.290 -0.228 0.158 0.508 38 V N -3.191 116.652 119.914 -0.118 0.000 3.159 38 V HA 0.625 4.704 4.120 -0.067 0.000 0.308 38 V C -3.150 172.922 176.094 -0.037 0.000 1.190 38 V CA -3.480 58.775 62.300 -0.074 0.000 1.037 38 V CB 2.306 34.081 31.823 -0.080 0.000 1.060 38 V HN -0.403 7.681 8.190 -0.127 0.030 0.437 39 P HA 0.204 4.622 4.420 -0.004 0.000 0.279 39 P C 0.333 177.641 177.300 0.013 0.000 1.239 39 P CA -0.965 62.132 63.100 -0.004 0.000 0.789 39 P CB 1.128 32.825 31.700 -0.006 0.000 0.933 40 A N 3.032 125.866 122.820 0.023 0.000 2.084 40 A HA -0.393 4.082 4.320 0.053 -0.124 0.221 40 A C 0.093 177.696 177.584 0.032 0.000 1.161 40 A CA 2.624 54.683 52.037 0.037 0.000 0.653 40 A CB -0.566 18.456 19.000 0.036 0.000 0.802 40 A HN 0.411 8.573 8.150 0.019 0.000 0.457 41 D N -2.737 117.676 120.400 0.021 0.000 2.078 41 D HA -0.316 4.336 4.640 0.021 0.000 0.193 41 D C 1.886 178.198 176.300 0.020 0.000 0.990 41 D CA 3.782 57.793 54.000 0.019 0.000 0.827 41 D CB -0.237 40.570 40.800 0.012 0.000 0.975 41 D HN 0.006 8.336 8.370 0.017 0.050 0.451 42 Q N -1.176 118.633 119.800 0.015 0.000 2.084 42 Q HA -0.196 4.152 4.340 0.012 0.000 0.202 42 Q C 1.785 177.802 176.000 0.028 0.000 0.978 42 Q CA 2.143 57.955 55.803 0.014 0.000 0.844 42 Q CB 0.569 29.307 28.738 0.001 0.000 0.898 42 Q HN -0.637 7.639 8.270 0.010 0.000 0.426 43 L N -0.867 120.379 121.223 0.039 0.000 2.456 43 L HA -0.189 4.290 4.340 0.079 -0.091 0.272 43 L C -0.923 175.988 176.870 0.069 0.000 1.189 43 L CA 1.295 56.178 54.840 0.071 0.000 0.846 43 L CB 0.509 42.625 42.059 0.095 0.000 1.111 43 L HN -0.685 7.563 8.230 0.031 0.000 0.475 44 R N 2.669 123.217 120.500 0.080 0.000 2.518 44 R HA 0.144 4.519 4.340 0.059 0.000 0.287 44 R C -1.793 174.552 176.300 0.075 0.000 1.135 44 R CA -0.872 55.268 56.100 0.066 0.000 0.967 44 R CB 2.472 32.803 30.300 0.052 0.000 1.212 44 R HN 0.090 8.501 8.270 0.097 -0.083 0.422 45 V N 5.855 125.808 119.914 0.065 0.000 2.432 45 V HA 0.042 4.348 4.120 0.063 -0.148 0.275 45 V C -1.121 175.019 176.094 0.077 0.000 1.043 45 V CA -1.318 61.018 62.300 0.060 0.000 0.925 45 V CB 0.139 31.983 31.823 0.034 0.000 0.985 45 V HN 0.358 8.582 8.190 0.057 0.000 0.466 46 I N 5.360 125.994 120.570 0.106 0.000 2.468 46 I HA 0.169 4.414 4.170 0.126 0.000 0.285 46 I C -1.268 174.958 176.117 0.183 0.000 1.039 46 I CA -0.965 60.416 61.300 0.136 0.000 1.074 46 I CB 3.181 41.250 38.000 0.116 0.000 1.228 46 I HN -0.262 7.981 8.210 0.112 0.034 0.436 47 F N 9.045 129.018 119.950 0.039 0.000 2.420 47 F HA 0.315 4.994 4.527 -0.014 -0.161 0.352 47 F C 0.151 175.996 175.800 0.075 0.000 1.108 47 F CA -1.097 56.918 58.000 0.026 0.000 1.162 47 F CB 1.860 40.856 39.000 -0.007 0.000 1.118 47 F HN 0.222 8.713 8.300 0.318 0.000 0.510 48 A N 7.816 130.049 122.820 -0.978 0.000 3.100 48 A HA -0.451 3.557 4.320 -0.521 0.000 0.268 48 A C -0.393 177.052 177.584 -0.233 0.000 1.227 48 A CA 1.408 52.979 52.037 -0.777 0.000 0.967 48 A CB -1.959 16.265 19.000 -1.293 0.000 1.066 48 A HN 0.581 8.282 8.150 -0.748 0.000 0.787 49 G N -6.345 102.418 108.800 -0.060 0.000 2.159 49 G HA2 -0.411 3.544 3.960 -0.008 0.000 0.227 49 G HA3 -0.411 3.515 3.960 -0.058 0.000 0.227 49 G C -0.656 174.256 174.900 0.020 0.000 0.986 49 G CA -0.288 44.799 45.100 -0.021 0.000 0.651 49 G HN 0.157 8.362 8.290 0.005 0.089 0.523 50 K N 0.978 121.421 120.400 0.072 0.000 2.253 50 K HA 0.077 4.436 4.320 0.065 0.000 0.277 50 K C -0.985 175.673 176.600 0.097 0.000 1.053 50 K CA -1.757 54.590 56.287 0.101 0.000 0.892 50 K CB 0.587 33.188 32.500 0.169 0.000 1.102 50 K HN -0.203 7.938 8.250 0.084 0.160 0.469 51 E N 5.558 125.793 120.200 0.059 0.000 2.238 51 E HA -0.168 4.213 4.350 0.052 0.000 0.264 51 E C -0.505 176.115 176.600 0.032 0.000 1.136 51 E CA 0.183 56.610 56.400 0.045 0.000 0.929 51 E CB 0.024 29.742 29.700 0.029 0.000 1.010 51 E HN 0.262 8.650 8.360 0.047 0.000 0.440 52 L N 6.236 127.475 121.223 0.027 0.000 2.357 52 L HA 0.488 4.812 4.340 -0.027 0.000 0.273 52 L C -1.739 175.090 176.870 -0.068 0.000 1.080 52 L CA -3.510 51.318 54.840 -0.020 0.000 0.803 52 L CB -0.128 41.923 42.059 -0.014 0.000 1.174 52 L HN -0.267 7.991 8.230 0.046 0.000 0.443 53 P HA 0.192 4.543 4.420 -0.115 0.000 0.279 53 P C 0.115 177.264 177.300 -0.252 0.000 1.239 53 P CA -0.941 62.014 63.100 -0.241 0.000 0.789 53 P CB 1.003 32.397 31.700 -0.510 0.000 0.933 54 N N 0.213 118.842 118.700 -0.118 0.000 2.573 54 N HA -0.299 4.414 4.740 -0.045 0.000 0.187 54 N C 0.433 175.927 175.510 -0.027 0.000 1.107 54 N CA 1.945 54.967 53.050 -0.048 0.000 0.918 54 N CB -0.501 37.994 38.487 0.013 0.000 0.966 54 N HN 0.490 8.834 8.380 -0.060 0.000 0.448 55 H N -5.612 113.464 119.070 0.011 0.000 2.586 55 H HA 0.164 4.724 4.556 0.007 0.000 0.273 55 H C -0.526 174.804 175.328 0.003 0.000 0.997 55 H CA -0.664 55.388 56.048 0.007 0.000 1.177 55 H CB 0.009 29.775 29.762 0.006 0.000 1.471 55 H HN -0.311 7.636 8.280 -0.418 0.083 0.538 56 L N 1.013 122.070 121.223 -0.276 0.000 2.439 56 L HA 0.145 4.516 4.340 0.052 0.000 0.259 56 L C -0.452 176.392 176.870 -0.044 0.000 1.129 56 L CA -0.849 53.925 54.840 -0.109 0.000 0.803 56 L CB 1.752 43.692 42.059 -0.198 0.000 1.161 56 L HN -0.587 7.236 8.230 -0.418 0.157 0.462 57 T N -2.515 112.026 114.554 -0.022 0.000 2.862 57 T HA 0.159 4.499 4.350 -0.017 0.000 0.276 57 T C 1.709 176.376 174.700 -0.054 0.000 0.974 57 T CA -1.373 60.712 62.100 -0.025 0.000 0.966 57 T CB 1.176 70.035 68.868 -0.014 0.000 1.072 57 T HN -0.385 8.066 8.240 -0.010 -0.218 0.538 58 V N 0.192 120.074 119.914 -0.054 0.000 2.343 58 V HA -0.449 3.617 4.120 -0.090 0.000 0.247 58 V C 1.073 177.098 176.094 -0.115 0.000 1.051 58 V CA 4.350 66.601 62.300 -0.082 0.000 1.036 58 V CB 0.041 31.824 31.823 -0.066 0.000 0.654 58 V HN 0.188 8.354 8.190 -0.039 0.000 0.451 59 Q N -3.895 115.851 119.800 -0.090 0.000 2.282 59 Q HA -0.114 4.147 4.340 -0.132 0.000 0.205 59 Q C 0.980 176.925 176.000 -0.091 0.000 0.915 59 Q CA 0.570 56.313 55.803 -0.099 0.000 0.949 59 Q CB -0.565 28.133 28.738 -0.067 0.000 1.035 59 Q HN -0.389 7.842 8.270 -0.065 0.000 0.484 60 N N -0.229 118.417 118.700 -0.090 0.000 2.240 60 N HA -0.087 4.624 4.740 -0.048 0.000 0.187 60 N C 0.929 176.388 175.510 -0.084 0.000 1.042 60 N CA 3.228 56.237 53.050 -0.067 0.000 0.861 60 N CB 0.822 39.280 38.487 -0.049 0.000 1.026 60 N HN -0.329 7.775 8.380 -0.097 0.218 0.441 61 C N -0.790 118.443 119.300 -0.113 0.000 2.449 61 C HA -0.133 4.296 4.460 -0.051 0.000 0.283 61 C C -1.055 173.813 174.990 -0.204 0.000 1.453 61 C CA 1.000 59.953 59.018 -0.109 0.000 1.779 61 C CB 0.814 28.506 27.740 -0.080 0.000 1.779 61 C HN -0.048 8.111 8.230 -0.119 0.000 0.546 62 D N -5.202 115.031 120.400 -0.279 0.000 3.126 62 D HA -0.211 4.296 4.640 -0.223 0.000 0.208 62 D C -0.726 175.188 176.300 -0.644 0.000 1.047 62 D CA 0.640 54.437 54.000 -0.339 0.000 0.895 62 D CB -0.705 39.957 40.800 -0.230 0.000 1.063 62 D HN -0.566 7.681 8.370 -0.232 -0.016 0.449 63 L N -3.193 117.662 121.223 -0.614 0.000 2.007 63 L HA -0.126 3.514 4.340 -1.166 0.000 0.205 63 L C -0.188 176.488 176.870 -0.322 0.000 1.073 63 L CA 2.232 56.687 54.840 -0.643 0.000 0.744 63 L CB 0.446 42.290 42.059 -0.358 0.000 0.898 63 L HN -0.266 7.712 8.230 -0.421 0.000 0.435 64 E N -7.742 112.334 120.200 -0.207 0.000 8.353 64 E HA -0.433 3.858 4.350 -0.098 0.000 0.467 64 E C -0.707 175.841 176.600 -0.086 0.000 0.960 64 E CA 1.106 57.433 56.400 -0.121 0.000 1.669 64 E CB 0.181 29.816 29.700 -0.109 0.000 0.996 64 E HN -0.599 7.525 8.360 -0.203 0.114 0.304 65 Q N 0.921 120.686 119.800 -0.058 0.000 2.326 65 Q HA -0.341 3.974 4.340 -0.042 0.000 0.314 65 Q C 0.048 176.028 176.000 -0.033 0.000 1.091 65 Q CA 0.990 56.769 55.803 -0.041 0.000 0.974 65 Q CB 0.526 29.246 28.738 -0.031 0.000 1.220 65 Q HN 0.232 8.470 8.270 -0.054 0.000 0.398 66 Q N 1.583 121.371 119.800 -0.021 0.000 2.584 66 Q HA -0.415 4.012 4.340 0.006 -0.084 0.235 66 Q C -1.952 174.065 176.000 0.028 0.000 1.360 66 Q CA 0.845 56.647 55.803 -0.002 0.000 0.626 66 Q CB -0.446 28.283 28.738 -0.016 0.000 0.753 66 Q HN 0.358 8.528 8.270 -0.024 0.086 0.316 67 S N 1.549 117.298 115.700 0.082 0.000 2.583 67 S HA 0.040 4.668 4.470 0.264 0.000 0.294 67 S C -2.542 172.194 174.600 0.226 0.000 1.121 67 S CA -0.662 57.657 58.200 0.198 0.000 0.910 67 S CB 1.785 65.053 63.200 0.113 0.000 1.102 67 S HN -0.141 8.302 8.310 0.086 -0.082 0.451 68 I N 6.393 127.095 120.570 0.220 0.000 2.379 68 I HA 0.135 4.549 4.170 0.169 -0.143 0.290 68 I C -1.134 174.906 176.117 -0.128 0.000 1.063 68 I CA -0.875 60.462 61.300 0.062 0.000 1.351 68 I CB 0.033 38.037 38.000 0.007 0.000 1.410 68 I HN 0.403 8.770 8.210 0.263 0.000 0.505 69 V N 4.684 124.471 119.914 -0.210 0.000 2.994 69 V HA 0.510 4.673 4.120 -0.127 -0.119 0.318 69 V C -0.952 174.843 176.094 -0.497 0.000 1.085 69 V CA -2.733 59.430 62.300 -0.229 0.000 0.998 69 V CB 2.094 33.872 31.823 -0.074 0.000 1.063 69 V HN 0.620 8.696 8.190 -0.189 0.000 0.447 70 H N 0.709 119.770 119.070 -0.015 0.000 2.762 70 H HA 0.305 4.846 4.556 -0.025 0.000 0.310 70 H C -0.304 175.033 175.328 0.014 0.000 1.004 70 H CA -1.180 54.861 56.048 -0.013 0.000 1.267 70 H CB 0.950 30.704 29.762 -0.013 0.000 1.437 70 H HN 0.215 8.467 8.280 0.017 0.039 0.498 71 I N 4.152 124.789 120.570 0.111 0.000 2.519 71 I HA 0.424 4.808 4.170 0.109 -0.148 0.287 71 I C -2.197 174.005 176.117 0.143 0.000 1.047 71 I CA -0.670 60.709 61.300 0.131 0.000 1.381 71 I CB 1.360 39.469 38.000 0.182 0.000 1.417 71 I HN -0.026 8.226 8.210 0.070 0.000 0.540 72 V N 5.849 125.831 119.914 0.112 0.000 2.623 72 V HA 0.292 4.463 4.120 0.084 0.000 0.304 72 V C -2.273 173.859 176.094 0.062 0.000 1.054 72 V CA -2.431 59.918 62.300 0.082 0.000 0.882 72 V CB 2.921 34.781 31.823 0.061 0.000 1.002 72 V HN -0.257 7.984 8.190 0.105 0.012 0.424 73 Q N 7.290 127.117 119.800 0.045 0.000 2.339 73 Q HA 0.156 4.714 4.340 0.026 -0.203 0.268 73 Q C -0.454 175.551 176.000 0.008 0.000 1.027 73 Q CA -1.968 53.848 55.803 0.022 0.000 0.759 73 Q CB 1.380 30.120 28.738 0.004 0.000 1.244 73 Q HN 0.077 8.374 8.270 0.045 0.000 0.464 74 R N 6.931 127.436 120.500 0.008 0.000 3.588 74 R HA -0.158 4.185 4.340 0.005 0.000 0.321 74 R C -1.646 174.651 176.300 -0.006 0.000 0.664 74 R CA -0.630 55.471 56.100 0.002 0.000 1.038 74 R CB -1.305 28.996 30.300 0.002 0.000 0.907 74 R HN 0.264 8.541 8.270 0.012 0.000 0.358 75 P HA 0.100 4.508 4.420 -0.020 0.000 0.287 75 P C -0.234 177.059 177.300 -0.012 0.000 1.294 75 P CA -0.665 62.427 63.100 -0.013 0.000 0.776 75 P CB 0.613 32.307 31.700 -0.010 0.000 0.889 76 R N 2.976 123.466 120.500 -0.016 0.000 2.863 76 R HA -0.061 4.273 4.340 -0.010 0.000 0.273 76 R C 0.097 176.390 176.300 -0.012 0.000 1.057 76 R CA -0.471 55.621 56.100 -0.013 0.000 1.191 76 R CB 0.624 30.914 30.300 -0.015 0.000 1.104 76 R HN 0.180 8.438 8.270 -0.020 0.000 0.519 77 R N 1.852 122.347 120.500 -0.009 0.000 2.816 77 R HA -0.336 4.000 4.340 -0.006 0.000 0.344 77 R C 0.365 176.660 176.300 -0.009 0.000 1.065 77 R CA 1.157 57.252 56.100 -0.008 0.000 0.995 77 R CB -1.235 29.061 30.300 -0.006 0.000 0.984 77 R HN 0.229 8.494 8.270 -0.009 0.000 0.435 78 R N 0.000 120.494 120.500 -0.010 0.000 2.786 78 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 78 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 78 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 78 R HN 0.000 8.265 8.270 -0.009 0.000 0.535