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 2jwl_1_B DATA FIRST_RESID 19 DATA SEQUENCE GSVPVILEVA GIGKYAISIG GERQEGLTEE MVTQLSRQEF DKDNNTLFLV DATA SEQUENCE GGAKEVPYEE VIKALNLLHL AGIK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.000 19 G HA3 0.000 3.953 3.960 -0.012 0.000 0.000 19 G C 0.000 174.893 174.900 -0.012 0.000 0.000 19 G CA 0.000 45.094 45.100 -0.009 0.000 0.000 20 S N -0.672 115.019 115.700 -0.015 0.000 2.310 20 S HA 0.075 4.538 4.470 -0.012 0.000 0.205 20 S C -0.318 174.270 174.600 -0.020 0.000 1.020 20 S CA 0.535 58.726 58.200 -0.015 0.000 0.939 20 S CB 0.783 63.974 63.200 -0.015 0.000 0.919 20 S HN -0.006 8.294 8.310 -0.017 0.000 0.501 21 V N 0.631 120.529 119.914 -0.028 0.000 2.653 21 V HA 0.167 4.269 4.120 -0.030 0.000 0.298 21 V C -2.589 173.470 176.094 -0.057 0.000 1.097 21 V CA -1.849 60.431 62.300 -0.034 0.000 0.908 21 V CB 1.451 33.257 31.823 -0.027 0.000 1.024 21 V HN -0.401 7.771 8.190 -0.030 0.000 0.435 22 P HA -0.042 4.295 4.420 -0.137 0.000 0.279 22 P C -1.402 175.799 177.300 -0.165 0.000 1.278 22 P CA 0.045 63.072 63.100 -0.122 0.000 0.846 22 P CB 0.474 32.115 31.700 -0.098 0.000 1.218 23 V N -1.836 117.903 119.914 -0.293 0.000 2.347 23 V HA 0.385 4.576 4.120 -0.187 -0.183 0.280 23 V C -0.905 175.094 176.094 -0.158 0.000 1.021 23 V CA -0.686 61.427 62.300 -0.313 0.000 0.847 23 V CB 0.950 32.339 31.823 -0.725 0.000 0.990 23 V HN 0.048 8.021 8.190 -0.361 0.000 0.444 24 I N 7.090 127.632 120.570 -0.047 0.000 2.406 24 I HA 0.486 4.833 4.170 0.029 -0.160 0.290 24 I C -1.702 174.452 176.117 0.063 0.000 0.999 24 I CA -1.632 59.678 61.300 0.017 0.000 1.124 24 I CB 2.659 40.664 38.000 0.008 0.000 1.289 24 I HN 0.765 8.947 8.210 -0.045 0.000 0.441 25 L N 7.444 128.726 121.223 0.098 0.000 2.333 25 L HA 0.771 5.347 4.340 0.116 -0.166 0.280 25 L C -2.210 174.736 176.870 0.126 0.000 1.004 25 L CA -1.512 53.401 54.840 0.122 0.000 0.820 25 L CB 3.426 45.566 42.059 0.134 0.000 1.247 25 L HN 0.587 8.878 8.230 0.101 0.000 0.416 26 E N 6.004 126.285 120.200 0.136 0.000 2.187 26 E HA 0.800 5.432 4.350 0.092 -0.227 0.268 26 E C -0.766 175.908 176.600 0.123 0.000 0.896 26 E CA -2.751 53.713 56.400 0.107 0.000 0.766 26 E CB 3.666 33.403 29.700 0.061 0.000 1.142 26 E HN 1.016 9.355 8.360 0.142 0.106 0.408 27 V N 7.117 127.071 119.914 0.067 0.000 2.322 27 V HA 0.100 4.058 4.120 -0.270 0.000 0.258 27 V C -0.871 175.139 176.094 -0.141 0.000 1.074 27 V CA 0.038 62.285 62.300 -0.087 0.000 0.909 27 V CB -0.539 31.276 31.823 -0.014 0.000 1.090 27 V HN 0.843 9.075 8.190 0.070 0.000 0.486 28 A N 7.824 130.522 122.820 -0.203 0.000 2.119 28 A HA 0.019 4.291 4.320 -0.080 0.000 0.216 28 A C -0.390 177.108 177.584 -0.143 0.000 1.152 28 A CA 1.542 53.499 52.037 -0.133 0.000 0.708 28 A CB 0.319 19.258 19.000 -0.102 0.000 0.805 28 A HN 0.195 8.176 8.150 -0.281 0.000 0.460 29 G N -2.263 106.405 108.800 -0.220 0.000 2.825 29 G HA2 0.036 3.932 3.960 -0.106 0.000 0.100 29 G HA3 0.036 3.921 3.960 -0.125 0.000 0.100 29 G C -1.971 172.821 174.900 -0.180 0.000 1.195 29 G CA -0.031 44.975 45.100 -0.156 0.000 1.317 29 G HN -0.854 7.187 8.290 -0.354 0.036 0.632 30 I N 1.684 122.175 120.570 -0.131 0.000 2.442 30 I HA 0.132 4.253 4.170 -0.083 0.000 0.279 30 I C 0.334 176.408 176.117 -0.071 0.000 1.081 30 I CA -1.309 59.939 61.300 -0.085 0.000 1.197 30 I CB -2.518 35.461 38.000 -0.034 0.000 1.394 30 I HN 0.091 8.237 8.210 -0.107 0.000 0.488 31 G N 5.294 114.032 108.800 -0.102 0.000 2.194 31 G HA2 -0.408 3.770 3.960 0.363 0.000 0.236 31 G HA3 -0.408 3.609 3.960 0.095 0.000 0.236 31 G C -1.828 173.109 174.900 0.061 0.000 0.987 31 G CA 0.290 45.451 45.100 0.100 0.000 0.635 31 G HN 0.051 8.210 8.290 -0.218 0.000 0.520 32 K N -0.245 119.977 120.400 -0.296 0.000 2.206 32 K HA 0.681 5.041 4.320 0.066 0.000 0.264 32 K C -1.258 175.059 176.600 -0.472 0.000 0.967 32 K CA -1.233 54.946 56.287 -0.180 0.000 0.844 32 K CB 0.930 33.364 32.500 -0.111 0.000 1.099 32 K HN -0.593 7.360 8.250 -0.389 0.063 0.441 33 Y N 1.029 121.340 120.300 0.017 0.000 2.581 33 Y HA 0.711 5.433 4.550 0.021 -0.159 0.345 33 Y C -1.700 174.212 175.900 0.021 0.000 1.036 33 Y CA -1.956 56.157 58.100 0.021 0.000 1.042 33 Y CB 4.888 43.362 38.460 0.025 0.000 1.289 33 Y HN 0.217 8.668 8.280 0.284 0.000 0.471 34 A N -0.577 122.349 122.820 0.176 0.000 2.365 34 A HA 1.045 5.573 4.320 0.095 -0.151 0.318 34 A C -2.432 175.215 177.584 0.104 0.000 1.091 34 A CA -2.468 49.633 52.037 0.106 0.000 0.763 34 A CB 3.495 22.532 19.000 0.062 0.000 1.248 34 A HN 0.893 9.158 8.150 0.191 0.000 0.442 35 I N -2.323 118.293 120.570 0.078 0.000 2.533 35 I HA 1.058 5.495 4.170 0.074 -0.223 0.290 35 I C -2.087 174.055 176.117 0.041 0.000 1.056 35 I CA -2.180 59.160 61.300 0.067 0.000 1.057 35 I CB 3.957 42.001 38.000 0.072 0.000 1.240 35 I HN 0.747 8.998 8.210 0.068 0.000 0.423 36 S N 5.858 121.575 115.700 0.028 0.000 2.498 36 S HA 0.739 5.436 4.470 0.012 -0.220 0.324 36 S C -0.935 173.659 174.600 -0.011 0.000 1.071 36 S CA -1.698 56.507 58.200 0.009 0.000 1.113 36 S CB 1.465 64.667 63.200 0.004 0.000 0.976 36 S HN 0.837 9.051 8.310 0.032 0.115 0.462 37 I N 8.588 129.153 120.570 -0.009 0.000 2.359 37 I HA 0.101 4.243 4.170 -0.047 0.000 0.284 37 I C 0.130 176.233 176.117 -0.024 0.000 1.018 37 I CA -1.019 60.267 61.300 -0.023 0.000 1.173 37 I CB 0.823 38.821 38.000 -0.003 0.000 1.326 37 I HN 1.066 9.178 8.210 0.001 0.098 0.462 38 G N 9.558 118.335 108.800 -0.039 0.000 2.395 38 G HA2 -0.419 3.729 3.960 -0.036 0.000 0.300 38 G HA3 -0.419 3.526 3.960 -0.026 0.000 0.300 38 G C 0.286 175.175 174.900 -0.018 0.000 0.998 38 G CA 1.056 46.138 45.100 -0.030 0.000 1.046 38 G HN 0.353 8.607 8.290 -0.059 0.000 0.513 39 G N -2.222 106.569 108.800 -0.016 0.000 2.284 39 G HA2 -0.503 3.451 3.960 -0.009 0.000 0.230 39 G HA3 -0.503 3.451 3.960 -0.009 0.000 0.230 39 G C -0.613 174.284 174.900 -0.004 0.000 1.021 39 G CA -0.219 44.875 45.100 -0.009 0.000 0.619 39 G HN 0.188 8.466 8.290 -0.021 0.000 0.510 40 E N 2.917 123.115 120.200 -0.003 0.000 2.200 40 E HA 0.051 4.402 4.350 0.003 0.000 0.283 40 E C -1.702 174.902 176.600 0.006 0.000 1.015 40 E CA -1.083 55.318 56.400 0.003 0.000 0.819 40 E CB 1.230 30.932 29.700 0.004 0.000 1.081 40 E HN -0.208 7.968 8.360 -0.006 0.180 0.397 41 R N 7.039 127.545 120.500 0.010 0.000 2.346 41 R HA 0.442 4.959 4.340 0.017 -0.167 0.311 41 R C -0.822 175.490 176.300 0.020 0.000 0.983 41 R CA -1.190 54.919 56.100 0.015 0.000 0.880 41 R CB 1.618 31.927 30.300 0.014 0.000 1.100 41 R HN 0.473 8.748 8.270 0.008 0.000 0.453 42 Q N 6.325 126.142 119.800 0.028 0.000 2.331 42 Q HA 0.334 4.689 4.340 0.026 0.000 0.267 42 Q C -1.774 174.250 176.000 0.040 0.000 1.006 42 Q CA -1.264 54.558 55.803 0.032 0.000 0.818 42 Q CB 2.664 31.423 28.738 0.034 0.000 1.276 42 Q HN 0.822 8.998 8.270 0.031 0.113 0.450 43 E N 3.622 123.843 120.200 0.035 0.000 2.263 43 E HA 0.056 4.435 4.350 0.048 0.000 0.264 43 E C 0.204 176.828 176.600 0.041 0.000 0.923 43 E CA -0.724 55.699 56.400 0.038 0.000 0.802 43 E CB 1.939 31.654 29.700 0.026 0.000 1.228 43 E HN 0.402 8.779 8.360 0.029 0.000 0.417 44 G N 2.146 110.974 108.800 0.047 0.000 2.149 44 G HA2 -0.401 3.584 3.960 0.042 0.000 0.235 44 G HA3 -0.401 3.581 3.960 0.036 0.000 0.235 44 G C -0.923 174.017 174.900 0.066 0.000 1.018 44 G CA 0.193 45.322 45.100 0.047 0.000 0.728 44 G HN 0.449 8.767 8.290 0.048 0.000 0.508 45 L N -1.392 119.888 121.223 0.095 0.000 2.375 45 L HA 0.299 4.682 4.340 0.073 0.000 0.271 45 L C 0.157 177.118 176.870 0.153 0.000 1.107 45 L CA -1.115 53.787 54.840 0.103 0.000 0.806 45 L CB 0.596 42.712 42.059 0.094 0.000 1.146 45 L HN -0.458 7.835 8.230 0.104 0.000 0.447 46 T N -3.356 111.258 114.554 0.100 0.000 2.862 46 T HA 0.256 4.710 4.350 0.173 0.000 0.276 46 T C 1.205 175.916 174.700 0.018 0.000 0.974 46 T CA -2.444 59.718 62.100 0.103 0.000 0.966 46 T CB 2.148 71.051 68.868 0.058 0.000 1.072 46 T HN -0.118 8.161 8.240 0.065 0.000 0.538 47 E N 0.958 121.147 120.200 -0.018 0.000 2.047 47 E HA -0.399 3.704 4.350 -0.413 0.000 0.191 47 E C 2.631 179.159 176.600 -0.119 0.000 0.987 47 E CA 4.017 60.309 56.400 -0.181 0.000 0.799 47 E CB -0.398 29.232 29.700 -0.117 0.000 0.752 47 E HN 0.714 9.109 8.360 0.060 0.000 0.449 48 E N 0.052 120.222 120.200 -0.051 0.000 2.110 48 E HA -0.277 4.045 4.350 -0.045 0.000 0.193 48 E C 2.207 178.788 176.600 -0.032 0.000 0.988 48 E CA 2.906 59.284 56.400 -0.037 0.000 0.804 48 E CB -0.482 29.210 29.700 -0.015 0.000 0.745 48 E HN 0.152 8.496 8.360 -0.025 0.000 0.458 49 M N -0.289 119.298 119.600 -0.021 0.000 2.200 49 M HA -0.253 4.225 4.480 -0.003 0.000 0.265 49 M C 1.993 178.283 176.300 -0.016 0.000 1.066 49 M CA 3.535 58.830 55.300 -0.007 0.000 1.127 49 M CB 0.366 32.973 32.600 0.011 0.000 1.379 49 M HN -0.548 7.722 8.290 -0.015 0.011 0.420 50 V N -0.017 119.867 119.914 -0.049 0.000 2.407 50 V HA -0.459 3.653 4.120 -0.015 0.000 0.248 50 V C 1.474 177.535 176.094 -0.054 0.000 1.055 50 V CA 3.489 65.751 62.300 -0.063 0.000 1.049 50 V CB -0.534 31.188 31.823 -0.169 0.000 0.662 50 V HN 0.436 8.482 8.190 -0.068 0.104 0.455 51 T N 2.050 116.560 114.554 -0.073 0.000 2.674 51 T HA -0.424 3.883 4.350 -0.072 0.000 0.265 51 T C 1.686 176.374 174.700 -0.020 0.000 1.039 51 T CA 4.910 66.974 62.100 -0.059 0.000 1.150 51 T CB -0.660 68.170 68.868 -0.064 0.000 0.864 51 T HN -0.369 7.804 8.240 -0.089 0.014 0.427 52 Q N 2.029 121.823 119.800 -0.010 0.000 2.045 52 Q HA -0.364 3.980 4.340 0.008 0.000 0.206 52 Q C 2.476 178.494 176.000 0.030 0.000 0.991 52 Q CA 3.567 59.376 55.803 0.008 0.000 0.851 52 Q CB -0.184 28.558 28.738 0.007 0.000 0.911 52 Q HN -0.645 7.614 8.270 -0.019 0.000 0.418 53 L N -2.363 118.880 121.223 0.034 0.000 2.027 53 L HA -0.372 4.001 4.340 0.056 0.000 0.206 53 L C 2.284 179.216 176.870 0.102 0.000 1.074 53 L CA 3.158 58.033 54.840 0.059 0.000 0.745 53 L CB -0.307 41.784 42.059 0.053 0.000 0.898 53 L HN -0.202 8.040 8.230 0.021 0.000 0.433 54 S N -0.050 115.711 115.700 0.102 0.000 2.370 54 S HA -0.413 4.242 4.470 0.309 0.000 0.226 54 S C 2.234 176.941 174.600 0.177 0.000 1.033 54 S CA 3.588 61.891 58.200 0.172 0.000 1.011 54 S CB -0.230 63.001 63.200 0.051 0.000 0.852 54 S HN 0.011 8.356 8.310 0.058 0.000 0.457 55 R N 0.375 120.931 120.500 0.094 0.000 2.075 55 R HA -0.275 4.151 4.340 0.143 0.000 0.232 55 R C 2.271 178.655 176.300 0.141 0.000 1.126 55 R CA 3.044 59.211 56.100 0.111 0.000 0.963 55 R CB -0.304 30.025 30.300 0.048 0.000 0.858 55 R HN 0.259 8.560 8.270 0.053 0.000 0.435 56 Q N -0.358 119.506 119.800 0.107 0.000 2.124 56 Q HA -0.272 4.105 4.340 0.063 0.000 0.202 56 Q C 2.584 178.653 176.000 0.114 0.000 0.977 56 Q CA 3.388 59.242 55.803 0.085 0.000 0.850 56 Q CB -0.186 28.587 28.738 0.059 0.000 0.901 56 Q HN -0.107 8.216 8.270 0.089 0.000 0.429 57 E N -0.333 119.970 120.200 0.172 0.000 2.107 57 E HA -0.288 4.131 4.350 0.114 0.000 0.191 57 E C 2.118 178.891 176.600 0.288 0.000 0.982 57 E CA 3.435 59.948 56.400 0.188 0.000 0.809 57 E CB -0.173 29.636 29.700 0.182 0.000 0.756 57 E HN -0.198 8.272 8.360 0.183 0.000 0.459 58 F N 0.841 120.928 119.950 0.229 0.000 2.259 58 F HA -0.008 4.850 4.527 0.310 -0.145 0.298 58 F C 1.220 177.085 175.800 0.108 0.000 1.088 58 F CA 1.433 59.577 58.000 0.239 0.000 1.358 58 F CB 0.452 39.565 39.000 0.188 0.000 1.040 58 F HN -0.306 8.291 8.300 0.495 0.000 0.505 59 D N -1.826 118.569 120.400 -0.009 0.000 2.224 59 D HA -0.216 4.255 4.640 -0.281 0.000 0.205 59 D C 1.282 177.519 176.300 -0.104 0.000 0.965 59 D CA 2.079 56.001 54.000 -0.130 0.000 0.852 59 D CB 0.266 41.040 40.800 -0.044 0.000 0.947 59 D HN -0.310 8.133 8.370 0.122 0.000 0.494 60 K N -2.658 117.722 120.400 -0.033 0.000 2.137 60 K HA -0.057 4.241 4.320 -0.037 0.000 0.202 60 K C 0.100 176.680 176.600 -0.033 0.000 1.052 60 K CA 1.409 57.682 56.287 -0.024 0.000 0.961 60 K CB 1.011 33.515 32.500 0.006 0.000 0.741 60 K HN -0.710 7.432 8.250 0.019 0.120 0.452 61 D N -0.855 119.536 120.400 -0.015 0.000 2.505 61 D HA 0.254 4.880 4.640 -0.023 0.000 0.250 61 D C -1.196 175.100 176.300 -0.007 0.000 1.164 61 D CA -0.217 53.784 54.000 0.000 0.000 0.870 61 D CB 2.329 43.151 40.800 0.037 0.000 1.160 61 D HN -0.454 7.928 8.370 0.019 0.000 0.549 62 N N 1.880 120.527 118.700 -0.088 0.000 2.446 62 N HA -0.162 4.270 4.740 -0.512 0.000 0.179 62 N C 0.061 175.674 175.510 0.172 0.000 1.054 62 N CA 1.143 54.108 53.050 -0.142 0.000 0.905 62 N CB 0.435 38.814 38.487 -0.180 0.000 0.973 62 N HN 0.454 8.788 8.380 -0.077 0.000 0.448 63 N N -2.636 116.146 118.700 0.136 0.000 2.279 63 N HA -0.009 4.841 4.740 0.183 0.000 0.226 63 N C -0.752 174.840 175.510 0.136 0.000 1.126 63 N CA -0.523 52.613 53.050 0.143 0.000 0.846 63 N CB -0.796 37.734 38.487 0.072 0.000 1.050 63 N HN -0.169 8.217 8.380 0.076 0.040 0.502 64 T N 0.700 115.368 114.554 0.191 0.000 2.784 64 T HA -0.123 4.206 4.350 -0.034 0.000 0.291 64 T C -0.097 174.572 174.700 -0.051 0.000 0.942 64 T CA 0.315 62.427 62.100 0.020 0.000 1.161 64 T CB 0.166 69.007 68.868 -0.044 0.000 0.885 64 T HN -0.775 7.571 8.240 0.311 0.081 0.534 65 L N 6.497 127.661 121.223 -0.098 0.000 2.477 65 L HA 0.022 4.384 4.340 0.037 0.000 0.272 65 L C -1.881 174.874 176.870 -0.192 0.000 1.157 65 L CA 0.291 55.094 54.840 -0.062 0.000 0.889 65 L CB 0.275 42.310 42.059 -0.040 0.000 1.158 65 L HN 0.219 8.394 8.230 -0.092 0.000 0.473 66 F N 7.035 126.969 119.950 -0.028 0.000 2.427 66 F HA 0.550 5.229 4.527 -0.029 -0.170 0.346 66 F C 0.054 175.837 175.800 -0.028 0.000 1.120 66 F CA -0.803 57.170 58.000 -0.046 0.000 1.033 66 F CB 1.897 40.828 39.000 -0.114 0.000 1.126 66 F HN -0.154 8.266 8.300 0.200 0.000 0.462 67 L N 2.689 124.000 121.223 0.147 0.000 2.422 67 L HA 0.634 5.030 4.340 0.093 0.000 0.264 67 L C -2.228 174.703 176.870 0.101 0.000 0.984 67 L CA -0.630 54.267 54.840 0.095 0.000 0.819 67 L CB 3.318 45.404 42.059 0.045 0.000 1.330 67 L HN 0.433 8.736 8.230 0.121 0.000 0.410 68 V N 2.321 122.287 119.914 0.086 0.000 2.540 68 V HA 0.837 5.214 4.120 0.100 -0.197 0.302 68 V C -0.010 176.126 176.094 0.071 0.000 1.035 68 V CA -1.172 61.181 62.300 0.089 0.000 0.873 68 V CB 3.105 34.983 31.823 0.092 0.000 0.992 68 V HN 0.190 8.425 8.190 0.075 0.000 0.428 69 G N 6.288 115.130 108.800 0.071 0.000 2.620 69 G HA2 0.410 4.394 3.960 0.041 0.000 0.301 69 G HA3 0.410 4.480 3.960 0.036 -0.089 0.301 69 G C -2.643 172.288 174.900 0.052 0.000 1.347 69 G CA -0.805 44.324 45.100 0.049 0.000 0.971 69 G HN 0.381 8.741 8.290 0.085 -0.019 0.488 70 G N -1.643 107.178 108.800 0.034 0.000 2.498 70 G HA2 0.749 4.848 3.960 0.023 0.000 0.312 70 G HA3 0.749 4.731 3.960 0.036 0.000 0.312 70 G C -1.890 173.011 174.900 0.002 0.000 1.230 70 G CA -1.654 43.461 45.100 0.024 0.000 0.968 70 G HN -0.020 8.284 8.290 0.022 0.000 0.481 71 A N -0.178 122.636 122.820 -0.010 0.000 2.296 71 A HA 0.264 4.577 4.320 -0.013 0.000 0.264 71 A C 1.396 178.972 177.584 -0.014 0.000 1.097 71 A CA -1.064 50.963 52.037 -0.015 0.000 0.811 71 A CB 1.016 20.002 19.000 -0.023 0.000 1.072 71 A HN -0.165 7.974 8.150 -0.018 0.000 0.495 72 K N -1.386 119.005 120.400 -0.015 0.000 2.209 72 K HA -0.250 4.059 4.320 -0.017 0.000 0.204 72 K C 0.755 177.349 176.600 -0.011 0.000 1.048 72 K CA 2.155 58.433 56.287 -0.015 0.000 0.940 72 K CB -0.108 32.383 32.500 -0.014 0.000 0.729 72 K HN 0.511 8.752 8.250 -0.015 0.000 0.451 73 E N -2.604 117.589 120.200 -0.013 0.000 2.489 73 E HA -0.062 4.284 4.350 -0.008 0.000 0.193 73 E C -0.212 176.382 176.600 -0.010 0.000 1.057 73 E CA -0.040 56.353 56.400 -0.012 0.000 0.866 73 E CB -0.151 29.539 29.700 -0.016 0.000 0.916 73 E HN -0.105 8.218 8.360 -0.016 0.028 0.500 74 V N 1.439 121.348 119.914 -0.008 0.000 2.509 74 V HA 0.151 4.264 4.120 -0.012 0.000 0.284 74 V C -2.287 173.826 176.094 0.031 0.000 1.047 74 V CA -3.196 59.103 62.300 -0.001 0.000 0.952 74 V CB 1.454 33.270 31.823 -0.012 0.000 0.988 74 V HN -0.659 7.353 8.190 -0.009 0.172 0.469 75 P HA 0.140 4.601 4.420 0.070 0.000 0.271 75 P C -0.528 176.852 177.300 0.134 0.000 1.216 75 P CA -0.851 62.291 63.100 0.069 0.000 0.776 75 P CB 0.822 32.547 31.700 0.042 0.000 0.881 76 Y N 5.461 125.761 120.300 -0.000 0.000 2.274 76 Y HA -0.414 4.139 4.550 0.005 0.000 0.290 76 Y C 1.113 177.018 175.900 0.007 0.000 1.145 76 Y CA 2.333 60.435 58.100 0.003 0.000 1.203 76 Y CB -0.202 38.259 38.460 0.001 0.000 0.984 76 Y HN 0.513 8.929 8.280 0.228 0.000 0.533 77 E N -3.288 116.888 120.200 -0.040 0.000 2.160 77 E HA -0.401 3.773 4.350 -0.294 0.000 0.195 77 E C 2.700 179.264 176.600 -0.060 0.000 0.991 77 E CA 3.954 60.271 56.400 -0.138 0.000 0.810 77 E CB -0.969 28.686 29.700 -0.075 0.000 0.742 77 E HN 0.454 8.822 8.360 0.039 0.015 0.466 78 E N -1.316 118.896 120.200 0.019 0.000 2.158 78 E HA -0.226 4.148 4.350 0.039 0.000 0.191 78 E C 2.241 178.894 176.600 0.088 0.000 0.982 78 E CA 2.472 58.903 56.400 0.052 0.000 0.823 78 E CB -0.391 29.341 29.700 0.052 0.000 0.766 78 E HN -0.508 7.740 8.360 0.043 0.137 0.468 79 V N 0.697 120.684 119.914 0.122 0.000 2.407 79 V HA -0.459 3.757 4.120 0.161 0.000 0.248 79 V C 1.844 178.002 176.094 0.106 0.000 1.055 79 V CA 3.808 66.208 62.300 0.168 0.000 1.049 79 V CB -0.408 31.590 31.823 0.290 0.000 0.662 79 V HN -0.781 7.394 8.190 0.144 0.102 0.455 80 I N -0.631 119.937 120.570 -0.003 0.000 2.179 80 I HA -0.474 3.676 4.170 -0.034 0.000 0.242 80 I C 1.936 178.034 176.117 -0.031 0.000 1.088 80 I CA 2.171 63.426 61.300 -0.076 0.000 1.357 80 I CB -1.956 35.905 38.000 -0.232 0.000 1.051 80 I HN -0.226 7.942 8.210 -0.060 0.006 0.409 81 K N -0.239 120.151 120.400 -0.016 0.000 2.032 81 K HA -0.415 3.896 4.320 -0.015 0.000 0.209 81 K C 2.291 178.904 176.600 0.021 0.000 1.048 81 K CA 3.818 60.108 56.287 0.004 0.000 0.927 81 K CB -0.255 32.260 32.500 0.026 0.000 0.712 81 K HN -0.451 7.718 8.250 -0.023 0.067 0.441 82 A N -0.239 122.619 122.820 0.064 0.000 1.883 82 A HA -0.338 3.985 4.320 0.006 0.000 0.217 82 A C 1.988 179.579 177.584 0.013 0.000 1.186 82 A CA 3.292 55.363 52.037 0.057 0.000 0.624 82 A CB -0.654 18.446 19.000 0.165 0.000 0.822 82 A HN -0.060 8.069 8.150 0.091 0.076 0.444 83 L N -2.577 118.663 121.223 0.028 0.000 2.083 83 L HA -0.507 3.836 4.340 0.005 0.000 0.209 83 L C 2.346 179.215 176.870 -0.002 0.000 1.083 83 L CA 2.964 57.810 54.840 0.010 0.000 0.752 83 L CB -0.855 41.216 42.059 0.019 0.000 0.899 83 L HN -0.024 8.234 8.230 0.047 0.000 0.433 84 N N -0.623 118.071 118.700 -0.009 0.000 2.120 84 N HA -0.281 4.456 4.740 -0.005 0.000 0.188 84 N C 2.483 178.001 175.510 0.014 0.000 1.024 84 N CA 3.152 56.201 53.050 -0.003 0.000 0.852 84 N CB 0.014 38.489 38.487 -0.020 0.000 1.003 84 N HN 0.113 8.288 8.380 -0.009 0.200 0.424 85 L N -0.741 120.470 121.223 -0.020 0.000 2.083 85 L HA -0.323 3.997 4.340 -0.034 0.000 0.209 85 L C 2.119 178.950 176.870 -0.066 0.000 1.083 85 L CA 3.041 57.853 54.840 -0.047 0.000 0.752 85 L CB -0.408 41.600 42.059 -0.086 0.000 0.899 85 L HN 0.232 8.361 8.230 -0.022 0.088 0.433 86 L N -2.078 119.098 121.223 -0.078 0.000 2.046 86 L HA -0.394 3.839 4.340 -0.178 0.000 0.208 86 L C 2.456 179.245 176.870 -0.135 0.000 1.077 86 L CA 3.277 58.030 54.840 -0.145 0.000 0.747 86 L CB -1.399 40.555 42.059 -0.174 0.000 0.896 86 L HN -0.361 7.833 8.230 -0.060 0.000 0.432 87 H N 0.257 119.242 119.070 -0.142 0.000 2.353 87 H HA -0.237 4.232 4.556 -0.145 0.000 0.300 87 H C 3.049 178.322 175.328 -0.092 0.000 1.090 87 H CA 3.960 59.937 56.048 -0.118 0.000 1.327 87 H CB 0.142 29.855 29.762 -0.082 0.000 1.383 87 H HN -0.369 7.949 8.280 0.063 0.000 0.508 88 L N -1.603 119.605 121.223 -0.026 0.000 2.079 88 L HA -0.324 3.987 4.340 -0.048 0.000 0.210 88 L C 0.359 177.165 176.870 -0.107 0.000 1.081 88 L CA 2.602 57.408 54.840 -0.058 0.000 0.752 88 L CB 0.170 42.217 42.059 -0.019 0.000 0.896 88 L HN -0.306 7.866 8.230 0.036 0.080 0.433 89 A N -5.364 117.387 122.820 -0.116 0.000 2.278 89 A HA 0.105 4.381 4.320 -0.074 0.000 0.212 89 A C 0.086 177.601 177.584 -0.114 0.000 1.213 89 A CA -0.318 51.658 52.037 -0.100 0.000 0.840 89 A CB 0.439 19.386 19.000 -0.088 0.000 0.866 89 A HN -0.719 7.261 8.150 -0.117 0.100 0.489 90 G N -1.005 107.680 108.800 -0.192 0.000 2.272 90 G HA2 -0.290 3.555 3.960 -0.301 0.000 0.280 90 G HA3 -0.290 3.620 3.960 -0.083 0.000 0.280 90 G C -0.006 174.748 174.900 -0.243 0.000 1.067 90 G CA 1.006 45.994 45.100 -0.187 0.000 0.902 90 G HN -0.353 7.580 8.290 -0.245 0.210 0.500 91 I N -3.163 117.135 120.570 -0.454 0.000 2.867 91 I HA -0.109 3.231 4.170 -1.383 0.000 0.265 91 I C -1.121 174.503 176.117 -0.821 0.000 1.162 91 I CA 0.449 61.185 61.300 -0.941 0.000 1.471 91 I CB 0.895 38.285 38.000 -1.017 0.000 1.123 91 I HN 0.256 8.146 8.210 -0.368 0.099 0.440 92 K N 0.000 120.157 120.400 -0.405 0.000 0.000 92 K HA 0.000 4.207 4.320 -0.189 0.000 0.000 92 K CA 0.000 56.176 56.287 -0.185 0.000 0.000 92 K CB 0.000 32.404 32.500 -0.160 0.000 0.000 92 K HN 0.000 8.053 8.250 -0.329 0.000 0.000