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 2a3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSWAEFKQR LAAIKTRLQA LGGSEAELAA FEKEIAAFES ELQAYKGKGN DATA SEQUENCE PEVEALRKEA AAIRDELQAY RHN 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 4.520 4.480 0.066 0.000 0.000 1 M C 0.000 176.379 176.300 0.132 0.000 0.000 1 M CA 0.000 55.349 55.300 0.081 0.000 0.000 1 M CB 0.000 32.619 32.600 0.031 0.000 0.000 2 G N -1.231 107.623 108.800 0.091 0.000 2.499 2 G HA2 -0.267 3.756 3.960 0.106 0.000 0.221 2 G HA3 -0.267 3.734 3.960 0.069 0.000 0.221 2 G C 1.103 176.086 174.900 0.139 0.000 1.109 2 G CA 2.085 47.244 45.100 0.099 0.000 0.749 2 G HN 0.382 8.707 8.290 0.059 0.000 0.568 3 S N 1.409 117.193 115.700 0.141 0.000 2.351 3 S HA -0.269 4.318 4.470 0.196 0.000 0.220 3 S C 1.415 176.230 174.600 0.359 0.000 1.035 3 S CA 3.476 61.799 58.200 0.206 0.000 1.031 3 S CB -0.250 62.979 63.200 0.050 0.000 0.928 3 S HN 0.017 8.345 8.310 0.096 0.039 0.433 4 W N 1.012 122.405 121.300 0.156 0.000 2.611 4 W HA -0.187 4.546 4.660 0.121 0.000 0.251 4 W C 0.338 176.952 176.519 0.160 0.000 1.265 4 W CA 1.806 59.234 57.345 0.139 0.000 1.295 4 W CB 0.024 29.524 29.460 0.067 0.000 1.129 4 W HN -0.513 7.933 8.180 0.444 0.000 0.630 5 A N -0.743 122.211 122.820 0.223 0.000 1.897 5 A HA -0.312 4.091 4.320 0.138 0.000 0.215 5 A C 1.904 179.501 177.584 0.022 0.000 1.181 5 A CA 2.963 55.071 52.037 0.117 0.000 0.620 5 A CB -0.721 18.353 19.000 0.124 0.000 0.821 5 A HN -0.863 7.249 8.150 0.266 0.197 0.443 6 E N -0.779 119.453 120.200 0.053 0.000 2.158 6 E HA -0.167 4.158 4.350 -0.041 0.000 0.191 6 E C 1.992 178.517 176.600 -0.125 0.000 0.982 6 E CA 2.122 58.509 56.400 -0.022 0.000 0.823 6 E CB 0.043 29.748 29.700 0.009 0.000 0.766 6 E HN -0.706 7.730 8.360 0.126 0.000 0.468 7 F N -1.238 118.533 119.950 -0.299 0.000 2.269 7 F HA -0.361 3.932 4.527 -0.391 0.000 0.301 7 F C 1.592 177.090 175.800 -0.503 0.000 1.082 7 F CA 4.098 61.817 58.000 -0.469 0.000 1.360 7 F CB 0.200 38.798 39.000 -0.669 0.000 1.041 7 F HN -0.709 7.718 8.300 0.211 0.000 0.512 8 K N -0.724 119.455 120.400 -0.369 0.000 2.167 8 K HA -0.401 3.731 4.320 -0.313 0.000 0.203 8 K C 1.705 178.229 176.600 -0.126 0.000 1.052 8 K CA 3.493 59.611 56.287 -0.282 0.000 0.956 8 K CB -0.136 32.232 32.500 -0.219 0.000 0.735 8 K HN -0.590 7.424 8.250 -0.353 0.025 0.451 9 Q N -2.042 117.692 119.800 -0.110 0.000 2.297 9 Q HA -0.246 4.067 4.340 -0.046 0.000 0.204 9 Q C 2.662 178.615 176.000 -0.079 0.000 0.962 9 Q CA 3.038 58.797 55.803 -0.072 0.000 0.879 9 Q CB -0.326 28.373 28.738 -0.065 0.000 0.947 9 Q HN -0.435 7.666 8.270 -0.126 0.093 0.462 10 R N 0.082 120.516 120.500 -0.109 0.000 2.075 10 R HA -0.281 4.004 4.340 -0.091 0.000 0.226 10 R C 1.960 178.243 176.300 -0.027 0.000 1.114 10 R CA 3.219 59.273 56.100 -0.076 0.000 0.972 10 R CB -0.228 30.017 30.300 -0.092 0.000 0.869 10 R HN -0.647 7.393 8.270 -0.154 0.137 0.437 11 L N -2.072 119.157 121.223 0.009 0.000 2.127 11 L HA -0.235 4.123 4.340 0.030 0.000 0.211 11 L C 2.071 178.944 176.870 0.005 0.000 1.089 11 L CA 2.858 57.714 54.840 0.027 0.000 0.757 11 L CB -0.744 41.339 42.059 0.041 0.000 0.899 11 L HN -0.673 7.545 8.230 -0.020 0.000 0.434 12 A N -2.321 120.494 122.820 -0.007 0.000 2.016 12 A HA -0.165 4.165 4.320 0.017 0.000 0.217 12 A C 1.199 178.780 177.584 -0.005 0.000 1.162 12 A CA 2.503 54.541 52.037 0.002 0.000 0.662 12 A CB -0.728 18.271 19.000 -0.002 0.000 0.812 12 A HN -0.591 7.522 8.150 -0.022 0.024 0.450 13 A N -1.390 121.410 122.820 -0.032 0.000 1.972 13 A HA -0.248 4.057 4.320 -0.025 0.000 0.219 13 A C 1.671 179.237 177.584 -0.029 0.000 1.169 13 A CA 2.575 54.585 52.037 -0.044 0.000 0.635 13 A CB -0.539 18.410 19.000 -0.085 0.000 0.810 13 A HN -0.731 7.258 8.150 -0.044 0.135 0.446 14 I N -5.237 115.306 120.570 -0.046 0.000 3.251 14 I HA -0.339 3.907 4.170 0.127 0.000 0.277 14 I C 1.201 177.474 176.117 0.261 0.000 1.268 14 I CA 1.833 63.199 61.300 0.109 0.000 1.449 14 I CB -0.484 37.471 38.000 -0.075 0.000 1.083 14 I HN -0.513 7.637 8.210 -0.069 0.018 0.464 15 K N 0.454 120.919 120.400 0.109 0.000 2.167 15 K HA -0.189 4.176 4.320 0.075 0.000 0.203 15 K C 1.136 177.758 176.600 0.037 0.000 1.052 15 K CA 2.975 59.304 56.287 0.069 0.000 0.956 15 K CB 0.033 32.557 32.500 0.040 0.000 0.735 15 K HN -0.428 7.671 8.250 0.060 0.187 0.451 16 T N 0.117 114.696 114.554 0.042 0.000 2.901 16 T HA 0.074 4.652 4.350 -0.005 -0.231 0.252 16 T C 2.133 176.846 174.700 0.021 0.000 1.035 16 T CA 2.025 64.134 62.100 0.016 0.000 1.142 16 T CB 0.040 68.916 68.868 0.014 0.000 0.869 16 T HN -0.543 7.727 8.240 0.050 0.000 0.442 17 R N 2.688 123.238 120.500 0.084 0.000 2.083 17 R HA -0.239 4.136 4.340 0.058 0.000 0.237 17 R C 2.318 178.619 176.300 0.002 0.000 1.137 17 R CA 2.727 58.892 56.100 0.109 0.000 0.951 17 R CB -0.673 29.808 30.300 0.301 0.000 0.851 17 R HN -0.651 7.684 8.270 0.108 0.000 0.434 18 L N -4.147 117.056 121.223 -0.033 0.000 2.549 18 L HA -0.159 3.902 4.340 -0.465 0.000 0.229 18 L C 0.410 177.068 176.870 -0.355 0.000 1.158 18 L CA 1.190 55.822 54.840 -0.347 0.000 0.842 18 L CB -0.439 41.398 42.059 -0.370 0.000 0.952 18 L HN -0.684 7.642 8.230 0.161 0.000 0.452 19 Q N -2.334 117.352 119.800 -0.189 0.000 2.297 19 Q HA -0.217 3.996 4.340 -0.212 0.000 0.204 19 Q C 0.334 176.231 176.000 -0.172 0.000 0.962 19 Q CA 1.916 57.614 55.803 -0.174 0.000 0.879 19 Q CB 0.399 29.083 28.738 -0.091 0.000 0.947 19 Q HN -0.400 7.593 8.270 -0.103 0.216 0.462 20 A N -1.774 120.952 122.820 -0.156 0.000 1.982 20 A HA 0.044 4.300 4.320 -0.106 0.000 0.217 20 A C 0.158 177.649 177.584 -0.155 0.000 1.457 20 A CA 0.668 52.630 52.037 -0.123 0.000 0.654 20 A CB 1.002 19.955 19.000 -0.077 0.000 1.150 20 A HN -0.601 7.421 8.150 -0.148 0.039 0.509 21 L N -4.259 116.870 121.223 -0.156 0.000 4.625 21 L HA -0.462 3.802 4.340 -0.128 0.000 0.428 21 L C 0.961 177.779 176.870 -0.086 0.000 1.129 21 L CA 0.225 54.977 54.840 -0.146 0.000 0.978 21 L CB -1.723 40.192 42.059 -0.240 0.000 2.043 21 L HN -0.293 7.855 8.230 -0.136 0.000 0.847 22 G N -2.455 106.304 108.800 -0.067 0.000 2.403 22 G HA2 -0.239 3.698 3.960 -0.037 0.000 0.216 22 G HA3 -0.239 3.699 3.960 -0.036 0.000 0.216 22 G C 0.731 175.617 174.900 -0.023 0.000 1.154 22 G CA 1.152 46.228 45.100 -0.040 0.000 0.784 22 G HN 0.070 8.250 8.290 -0.073 0.066 0.538 23 G N -1.161 107.625 108.800 -0.024 0.000 2.426 23 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.214 23 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.214 23 G C -0.151 174.745 174.900 -0.007 0.000 1.156 23 G CA -0.592 44.502 45.100 -0.010 0.000 0.802 23 G HN -0.099 8.159 8.290 -0.034 0.012 0.534 24 S N 1.007 116.693 115.700 -0.022 0.000 4.157 24 S HA -0.695 3.747 4.470 -0.046 0.000 0.538 24 S C 1.762 176.363 174.600 0.001 0.000 1.644 24 S CA 2.578 60.766 58.200 -0.021 0.000 4.016 24 S CB -1.773 61.423 63.200 -0.007 0.000 1.288 24 S HN -0.402 7.813 8.310 -0.039 0.072 0.454 25 E N 4.245 124.455 120.200 0.016 0.000 2.164 25 E HA -0.352 4.015 4.350 0.028 0.000 0.206 25 E C 0.223 176.838 176.600 0.025 0.000 1.032 25 E CA 2.428 58.842 56.400 0.024 0.000 0.832 25 E CB -0.182 29.532 29.700 0.024 0.000 0.742 25 E HN 0.126 8.490 8.360 0.020 0.009 0.460 26 A N -4.325 118.508 122.820 0.021 0.000 2.267 26 A HA 0.166 4.504 4.320 0.030 0.000 0.213 26 A C 0.823 178.431 177.584 0.040 0.000 1.192 26 A CA 0.834 52.888 52.037 0.027 0.000 0.851 26 A CB 0.046 19.057 19.000 0.019 0.000 0.881 26 A HN -0.573 7.578 8.150 0.016 0.008 0.494 27 E N -1.568 118.652 120.200 0.034 0.000 2.067 27 E HA 0.116 4.510 4.350 0.073 0.000 0.194 27 E C 1.766 178.435 176.600 0.115 0.000 0.950 27 E CA 1.527 57.959 56.400 0.054 0.000 0.872 27 E CB 1.238 30.933 29.700 -0.007 0.000 0.877 27 E HN 0.111 8.268 8.360 0.018 0.213 0.470 28 L N -3.672 117.553 121.223 0.004 0.000 2.660 28 L HA 0.273 4.714 4.340 0.168 0.000 0.238 28 L C 0.888 177.831 176.870 0.122 0.000 1.161 28 L CA 0.716 55.543 54.840 -0.022 0.000 0.937 28 L CB -0.888 40.978 42.059 -0.322 0.000 1.122 28 L HN -0.488 7.713 8.230 -0.048 0.000 0.435 29 A N 0.698 123.581 122.820 0.106 0.000 1.874 29 A HA -0.210 4.150 4.320 0.067 0.000 0.214 29 A C 1.378 179.026 177.584 0.106 0.000 1.189 29 A CA 2.712 54.800 52.037 0.084 0.000 0.615 29 A CB -0.991 18.043 19.000 0.055 0.000 0.830 29 A HN -0.077 8.027 8.150 0.094 0.102 0.443 30 A N -2.142 120.749 122.820 0.119 0.000 2.015 30 A HA -0.197 4.150 4.320 0.046 0.000 0.219 30 A C 1.791 179.427 177.584 0.086 0.000 1.163 30 A CA 2.218 54.301 52.037 0.078 0.000 0.646 30 A CB -0.789 18.244 19.000 0.055 0.000 0.806 30 A HN -0.279 7.948 8.150 0.127 0.000 0.448 31 F N -1.342 118.586 119.950 -0.037 0.000 2.043 31 F HA -0.492 3.984 4.527 -0.086 0.000 0.297 31 F C 2.379 178.131 175.800 -0.080 0.000 1.118 31 F CA 4.334 62.295 58.000 -0.065 0.000 1.202 31 F CB -0.060 38.916 39.000 -0.040 0.000 0.965 31 F HN -0.605 7.880 8.300 0.414 0.063 0.482 32 E N -1.421 118.880 120.200 0.168 0.000 2.114 32 E HA -0.417 3.966 4.350 0.055 0.000 0.199 32 E C 2.365 178.973 176.600 0.014 0.000 1.008 32 E CA 3.814 60.252 56.400 0.064 0.000 0.810 32 E CB -0.664 29.070 29.700 0.056 0.000 0.739 32 E HN -0.583 7.905 8.360 0.215 0.000 0.456 33 K N -3.045 117.363 120.400 0.012 0.000 2.360 33 K HA -0.269 4.055 4.320 0.007 0.000 0.201 33 K C 2.529 179.110 176.600 -0.031 0.000 1.046 33 K CA 2.525 58.810 56.287 -0.004 0.000 0.945 33 K CB -0.306 32.193 32.500 -0.000 0.000 0.750 33 K HN -0.662 7.517 8.250 0.034 0.091 0.464 34 E N 0.226 120.368 120.200 -0.096 0.000 2.022 34 E HA -0.191 4.113 4.350 -0.077 0.000 0.190 34 E C 2.372 178.873 176.600 -0.165 0.000 0.973 34 E CA 2.741 59.041 56.400 -0.168 0.000 0.816 34 E CB -0.064 29.398 29.700 -0.396 0.000 0.781 34 E HN -0.045 8.048 8.360 -0.098 0.208 0.456 35 I N -0.010 120.372 120.570 -0.313 0.000 2.367 35 I HA -0.502 3.359 4.170 -0.514 0.000 0.256 35 I C 1.245 177.377 176.117 0.026 0.000 1.132 35 I CA 2.790 63.942 61.300 -0.248 0.000 1.397 35 I CB -0.313 37.589 38.000 -0.163 0.000 1.074 35 I HN -0.645 7.370 8.210 -0.324 0.000 0.435 36 A N -1.411 121.425 122.820 0.026 0.000 1.873 36 A HA -0.390 3.967 4.320 0.062 0.000 0.215 36 A C 1.201 178.851 177.584 0.111 0.000 1.186 36 A CA 3.105 55.180 52.037 0.063 0.000 0.616 36 A CB -0.785 18.237 19.000 0.037 0.000 0.823 36 A HN -0.668 7.433 8.150 -0.014 0.041 0.442 37 A N -3.647 119.251 122.820 0.130 0.000 2.235 37 A HA -0.007 4.374 4.320 0.102 0.000 0.208 37 A C 1.649 179.371 177.584 0.230 0.000 1.172 37 A CA 1.822 53.945 52.037 0.144 0.000 0.786 37 A CB -0.821 18.242 19.000 0.106 0.000 0.804 37 A HN -0.067 8.060 8.150 0.101 0.083 0.479 38 F N -1.825 118.123 119.950 -0.002 0.000 2.512 38 F HA -0.108 4.448 4.527 0.049 0.000 0.296 38 F C 1.322 177.165 175.800 0.071 0.000 1.110 38 F CA 1.862 59.884 58.000 0.037 0.000 1.446 38 F CB 0.616 39.622 39.000 0.010 0.000 1.092 38 F HN -0.723 7.597 8.300 0.400 0.219 0.554 39 E N 0.351 120.676 120.200 0.207 0.000 2.079 39 E HA -0.186 4.227 4.350 0.105 0.000 0.191 39 E C 1.819 178.472 176.600 0.088 0.000 0.961 39 E CA 2.697 59.169 56.400 0.120 0.000 0.823 39 E CB 0.246 30.009 29.700 0.105 0.000 0.789 39 E HN -0.689 7.770 8.360 0.216 0.031 0.459 40 S N -0.768 114.986 115.700 0.090 0.000 2.400 40 S HA -0.328 4.181 4.470 0.066 0.000 0.232 40 S C 1.656 176.308 174.600 0.087 0.000 1.025 40 S CA 4.031 62.276 58.200 0.075 0.000 0.993 40 S CB -0.002 63.239 63.200 0.068 0.000 0.808 40 S HN -0.594 7.775 8.310 0.099 0.000 0.478 41 E N 0.747 121.008 120.200 0.102 0.000 2.190 41 E HA -0.120 4.317 4.350 0.144 0.000 0.191 41 E C 1.187 177.888 176.600 0.169 0.000 0.978 41 E CA 1.511 57.999 56.400 0.146 0.000 0.839 41 E CB 0.183 29.962 29.700 0.132 0.000 0.787 41 E HN -0.784 7.613 8.360 0.102 0.024 0.473 42 L N -1.150 120.108 121.223 0.058 0.000 2.137 42 L HA -0.399 3.638 4.340 -0.505 0.000 0.213 42 L C 1.264 178.118 176.870 -0.027 0.000 1.085 42 L CA 2.784 57.523 54.840 -0.169 0.000 0.760 42 L CB -0.098 41.896 42.059 -0.107 0.000 0.893 42 L HN -0.606 7.581 8.230 0.068 0.084 0.434 43 Q N -4.880 114.981 119.800 0.102 0.000 2.373 43 Q HA -0.115 4.327 4.340 0.170 0.000 0.210 43 Q C 1.030 177.147 176.000 0.196 0.000 0.913 43 Q CA 2.122 58.016 55.803 0.152 0.000 0.911 43 Q CB 0.988 29.777 28.738 0.085 0.000 1.040 43 Q HN -0.554 7.739 8.270 0.086 0.029 0.521 44 A N -2.283 120.648 122.820 0.185 0.000 2.345 44 A HA 0.111 4.484 4.320 0.089 0.000 0.225 44 A C 0.384 178.074 177.584 0.176 0.000 1.243 44 A CA 0.421 52.540 52.037 0.137 0.000 0.875 44 A CB -0.459 18.602 19.000 0.102 0.000 0.929 44 A HN -0.545 7.605 8.150 0.170 0.101 0.502 45 Y N -3.270 117.046 120.300 0.025 0.000 2.516 45 Y HA -0.052 4.563 4.550 0.109 0.000 0.291 45 Y C -1.503 174.402 175.900 0.009 0.000 1.131 45 Y CA 0.011 58.142 58.100 0.051 0.000 1.281 45 Y CB -0.262 38.196 38.460 -0.004 0.000 1.013 45 Y HN -0.182 8.376 8.280 0.582 0.072 0.554 46 K N -3.214 116.803 120.400 -0.639 0.000 2.210 46 K HA 0.060 4.126 4.320 -0.422 0.000 0.256 46 K C 0.674 177.101 176.600 -0.288 0.000 0.854 46 K CA -1.181 54.729 56.287 -0.628 0.000 0.706 46 K CB 1.955 33.732 32.500 -1.206 0.000 1.474 46 K HN -0.999 7.056 8.250 -0.254 0.042 0.371 47 G N -0.292 108.375 108.800 -0.222 0.000 2.476 47 G HA2 -0.222 3.689 3.960 -0.081 0.000 0.218 47 G HA3 -0.222 3.684 3.960 -0.090 0.000 0.218 47 G C -0.677 174.189 174.900 -0.057 0.000 1.164 47 G CA 1.503 46.540 45.100 -0.104 0.000 0.768 47 G HN 0.374 8.508 8.290 -0.260 0.000 0.560 48 K N -3.709 116.666 120.400 -0.042 0.000 2.895 48 K HA -0.014 4.509 4.320 0.089 -0.150 0.161 48 K C -1.204 175.459 176.600 0.106 0.000 1.587 48 K CA -1.079 55.237 56.287 0.049 0.000 0.644 48 K CB -1.413 31.103 32.500 0.026 0.000 1.239 48 K HN -0.415 7.779 8.250 -0.093 0.000 0.381 49 G N 0.861 109.801 108.800 0.234 0.000 2.472 49 G HA2 -0.155 3.883 3.960 0.130 0.000 0.291 49 G HA3 -0.155 4.105 3.960 0.501 0.000 0.291 49 G C -0.395 174.599 174.900 0.157 0.000 0.898 49 G CA 0.190 45.452 45.100 0.271 0.000 1.645 49 G HN 0.252 8.684 8.290 0.236 0.000 0.459 50 N N 5.532 124.275 118.700 0.072 0.000 2.278 50 N HA 0.159 4.916 4.740 0.028 0.000 0.181 50 N C -0.945 174.569 175.510 0.006 0.000 1.023 50 N CA 2.564 55.633 53.050 0.031 0.000 0.862 50 N CB -0.687 37.815 38.487 0.024 0.000 1.003 50 N HN -0.204 8.211 8.380 0.058 0.000 0.431 51 P HA 0.101 4.889 4.420 -0.017 -0.378 0.217 51 P C 0.859 178.133 177.300 -0.044 0.000 1.153 51 P CA 1.519 64.607 63.100 -0.020 0.000 0.843 51 P CB 0.372 32.058 31.700 -0.024 0.000 0.794 52 E N -1.398 118.776 120.200 -0.044 0.000 2.013 52 E HA -0.320 3.925 4.350 -0.175 0.000 0.202 52 E C 2.138 178.676 176.600 -0.104 0.000 1.018 52 E CA 3.266 59.605 56.400 -0.102 0.000 0.834 52 E CB -0.662 29.026 29.700 -0.019 0.000 0.770 52 E HN 0.144 8.495 8.360 -0.014 0.000 0.459 53 V N -1.219 118.663 119.914 -0.054 0.000 3.305 53 V HA -0.197 4.056 4.120 0.223 0.000 0.269 53 V C 1.879 177.967 176.094 -0.010 0.000 1.157 53 V CA 1.482 63.750 62.300 -0.054 0.000 1.157 53 V CB -0.462 31.070 31.823 -0.484 0.000 0.772 53 V HN -0.336 7.837 8.190 -0.028 0.000 0.498 54 E N 1.705 121.894 120.200 -0.019 0.000 2.070 54 E HA -0.430 3.922 4.350 0.003 0.000 0.197 54 E C 1.958 178.581 176.600 0.037 0.000 1.004 54 E CA 3.817 60.219 56.400 0.004 0.000 0.805 54 E CB -0.291 29.405 29.700 -0.006 0.000 0.744 54 E HN -0.208 7.933 8.360 -0.033 0.199 0.451 55 A N -0.699 122.144 122.820 0.039 0.000 1.986 55 A HA -0.223 4.130 4.320 0.055 0.000 0.220 55 A C 1.670 179.341 177.584 0.145 0.000 1.171 55 A CA 2.766 54.849 52.037 0.076 0.000 0.640 55 A CB -0.691 18.341 19.000 0.052 0.000 0.811 55 A HN -0.353 7.799 8.150 0.002 0.000 0.451 56 L N -3.867 117.475 121.223 0.199 0.000 2.622 56 L HA -0.184 4.296 4.340 0.233 0.000 0.233 56 L C 1.606 178.569 176.870 0.156 0.000 1.156 56 L CA 0.884 55.850 54.840 0.209 0.000 0.866 56 L CB -0.328 41.846 42.059 0.193 0.000 0.980 56 L HN -0.354 7.858 8.230 0.198 0.137 0.448 57 R N -0.809 119.755 120.500 0.108 0.000 2.210 57 R HA -0.149 4.260 4.340 0.114 0.000 0.203 57 R C 1.210 177.560 176.300 0.083 0.000 1.010 57 R CA 2.571 58.726 56.100 0.092 0.000 1.008 57 R CB 0.007 30.341 30.300 0.057 0.000 0.923 57 R HN 0.478 8.576 8.270 0.092 0.227 0.469 58 K N -1.362 119.086 120.400 0.079 0.000 2.166 58 K HA -0.094 4.258 4.320 0.054 0.000 0.201 58 K C 1.531 178.174 176.600 0.073 0.000 1.052 58 K CA 2.700 59.026 56.287 0.065 0.000 0.969 58 K CB 0.392 32.925 32.500 0.056 0.000 0.761 58 K HN -0.658 7.617 8.250 0.086 0.026 0.459 59 E N -0.486 119.771 120.200 0.095 0.000 2.046 59 E HA -0.247 4.151 4.350 0.080 0.000 0.190 59 E C 1.863 178.519 176.600 0.092 0.000 0.982 59 E CA 2.848 59.306 56.400 0.096 0.000 0.800 59 E CB 0.124 29.898 29.700 0.123 0.000 0.756 59 E HN -0.725 7.701 8.360 0.109 0.000 0.449 60 A N -1.377 121.514 122.820 0.118 0.000 2.076 60 A HA -0.248 4.106 4.320 0.057 0.000 0.220 60 A C 1.561 179.177 177.584 0.053 0.000 1.160 60 A CA 2.572 54.665 52.037 0.094 0.000 0.653 60 A CB -0.863 18.253 19.000 0.194 0.000 0.801 60 A HN -0.538 7.700 8.150 0.147 0.000 0.455 61 A N -1.844 121.011 122.820 0.059 0.000 1.858 61 A HA -0.325 4.015 4.320 0.033 0.000 0.216 61 A C 2.123 179.720 177.584 0.022 0.000 1.190 61 A CA 2.865 54.924 52.037 0.037 0.000 0.617 61 A CB -0.862 18.162 19.000 0.039 0.000 0.827 61 A HN -0.296 7.748 8.150 0.073 0.150 0.443 62 A N -2.076 120.761 122.820 0.028 0.000 2.125 62 A HA -0.249 4.073 4.320 0.002 0.000 0.219 62 A C 1.763 179.357 177.584 0.016 0.000 1.156 62 A CA 2.306 54.353 52.037 0.017 0.000 0.671 62 A CB -0.880 18.139 19.000 0.031 0.000 0.794 62 A HN -0.432 7.741 8.150 0.039 0.000 0.459 63 I N -4.038 116.551 120.570 0.032 0.000 2.830 63 I HA -0.315 3.906 4.170 0.084 0.000 0.263 63 I C 0.827 176.960 176.117 0.028 0.000 1.230 63 I CA 2.269 63.601 61.300 0.053 0.000 1.480 63 I CB -0.252 37.775 38.000 0.044 0.000 1.095 63 I HN -0.704 7.361 8.210 0.035 0.165 0.455 64 R N -1.147 119.349 120.500 -0.008 0.000 2.064 64 R HA -0.055 4.282 4.340 -0.005 0.000 0.221 64 R C 1.737 177.986 176.300 -0.085 0.000 1.136 64 R CA 2.937 59.020 56.100 -0.027 0.000 0.980 64 R CB 0.681 30.971 30.300 -0.017 0.000 0.876 64 R HN -0.314 7.785 8.270 -0.004 0.169 0.437 65 D N -0.444 119.905 120.400 -0.084 0.000 2.087 65 D HA -0.252 4.323 4.640 -0.110 0.000 0.192 65 D C 2.816 178.972 176.300 -0.240 0.000 0.993 65 D CA 3.576 57.503 54.000 -0.122 0.000 0.828 65 D CB -0.360 40.392 40.800 -0.079 0.000 0.968 65 D HN -0.616 7.723 8.370 -0.053 0.000 0.448 66 E N -0.983 119.066 120.200 -0.252 0.000 2.273 66 E HA -0.294 3.789 4.350 -0.446 0.000 0.198 66 E C 1.882 177.769 176.600 -1.187 0.000 1.002 66 E CA 2.863 58.969 56.400 -0.490 0.000 0.828 66 E CB -0.078 29.525 29.700 -0.162 0.000 0.747 66 E HN -0.531 7.742 8.360 -0.146 0.000 0.491 67 L N -4.048 116.771 121.223 -0.675 0.000 2.395 67 L HA 0.015 3.851 4.340 -0.839 0.000 0.218 67 L C 1.398 177.974 176.870 -0.489 0.000 1.130 67 L CA 2.082 56.552 54.840 -0.616 0.000 0.826 67 L CB -0.327 41.621 42.059 -0.185 0.000 0.941 67 L HN -0.940 6.915 8.230 -0.353 0.163 0.451 68 Q N -1.499 118.065 119.800 -0.394 0.000 2.230 68 Q HA -0.281 3.975 4.340 -0.140 0.000 0.202 68 Q C 0.958 176.812 176.000 -0.244 0.000 0.963 68 Q CA 2.688 58.359 55.803 -0.221 0.000 0.866 68 Q CB 0.074 28.724 28.738 -0.146 0.000 0.931 68 Q HN 0.453 8.299 8.270 -0.391 0.190 0.452 69 A N -2.711 119.840 122.820 -0.447 0.000 1.935 69 A HA -0.078 4.032 4.320 -0.351 0.000 0.214 69 A C 2.356 179.677 177.584 -0.439 0.000 1.178 69 A CA 2.261 54.039 52.037 -0.432 0.000 0.640 69 A CB -0.322 18.465 19.000 -0.355 0.000 0.825 69 A HN -0.727 7.004 8.150 -0.652 0.027 0.447 70 Y N -3.050 117.064 120.300 -0.310 0.000 2.465 70 Y HA -0.284 4.096 4.550 -0.283 0.000 0.289 70 Y C 2.504 178.243 175.900 -0.268 0.000 1.150 70 Y CA 0.376 58.298 58.100 -0.296 0.000 1.293 70 Y CB -1.590 36.689 38.460 -0.302 0.000 0.977 70 Y HN -0.687 7.032 8.280 -0.935 0.000 0.556 71 R N -1.061 119.377 120.500 -0.103 0.000 2.139 71 R HA -0.318 4.024 4.340 0.004 0.000 0.243 71 R C 0.083 176.414 176.300 0.052 0.000 1.145 71 R CA 2.607 58.706 56.100 -0.002 0.000 0.976 71 R CB 0.223 30.573 30.300 0.084 0.000 0.866 71 R HN -0.265 7.851 8.270 -0.168 0.054 0.449 72 H N -8.359 110.718 119.070 0.012 0.000 2.825 72 H HA 0.320 4.878 4.556 0.004 0.000 0.226 72 H C -1.461 173.877 175.328 0.017 0.000 1.414 72 H CA -1.948 54.105 56.048 0.008 0.000 1.198 72 H CB -0.970 28.790 29.762 -0.002 0.000 2.013 72 H HN -0.266 7.596 8.280 -0.653 0.026 0.530 73 N N 0.000 118.627 118.700 -0.121 0.000 1.763 73 N HA 0.000 4.703 4.740 -0.062 0.000 0.220 73 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 73 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 73 N HN 0.000 8.322 8.380 -0.097 0.000 0.667