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 2ae9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKNLAKLDQ TEMDKVNVDL AAAGVAFKER YNMPVIAEAV EREQPEHLRS DATA SEQUENCE WFRERLIAHR LASVNLSRLP YEPKLK 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 4.478 4.480 -0.004 0.000 0.000 1 M C 0.000 176.298 176.300 -0.004 0.000 0.000 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 2 L N 2.346 123.567 121.223 -0.004 0.000 2.775 2 L HA 0.332 4.669 4.340 -0.004 0.000 0.175 2 L C -0.385 176.482 176.870 -0.005 0.000 1.110 2 L CA 0.050 54.888 54.840 -0.004 0.000 0.862 2 L CB 0.766 42.823 42.059 -0.004 0.000 1.381 2 L HN 0.145 8.372 8.230 -0.004 0.000 0.499 3 K N 1.699 122.095 120.400 -0.006 0.000 2.761 3 K HA 0.116 4.431 4.320 -0.008 0.000 0.257 3 K C -1.356 175.239 176.600 -0.008 0.000 1.053 3 K CA 0.276 56.558 56.287 -0.008 0.000 1.035 3 K CB 0.019 32.514 32.500 -0.008 0.000 1.267 3 K HN -0.311 7.935 8.250 -0.006 0.000 0.505 4 N N 7.794 126.489 118.700 -0.008 0.000 3.050 4 N HA -0.049 4.686 4.740 -0.008 0.000 0.289 4 N C 0.234 175.738 175.510 -0.010 0.000 1.209 4 N CA 0.285 53.330 53.050 -0.008 0.000 1.154 4 N CB -0.785 37.698 38.487 -0.008 0.000 1.444 4 N HN 0.559 8.934 8.380 -0.008 0.000 0.529 5 L N 1.423 122.639 121.223 -0.011 0.000 3.572 5 L HA -0.488 3.844 4.340 -0.014 0.000 0.053 5 L C -1.010 175.849 176.870 -0.018 0.000 4.349 5 L CA 2.255 57.087 54.840 -0.014 0.000 0.629 5 L CB -0.407 41.643 42.059 -0.014 0.000 3.504 5 L HN 0.269 8.457 8.230 -0.010 0.036 0.812 6 A N -1.062 121.747 122.820 -0.019 0.000 2.203 6 A HA -0.438 3.869 4.320 -0.021 0.000 0.279 6 A C -0.989 176.577 177.584 -0.029 0.000 1.396 6 A CA 1.283 53.307 52.037 -0.022 0.000 0.747 6 A CB -0.961 18.028 19.000 -0.018 0.000 1.151 6 A HN -0.111 7.997 8.150 -0.016 0.032 0.345 7 K N -1.232 119.146 120.400 -0.036 0.000 2.895 7 K HA 0.088 4.377 4.320 -0.052 0.000 0.200 7 K C -1.245 175.316 176.600 -0.066 0.000 1.133 7 K CA -0.535 55.721 56.287 -0.051 0.000 1.060 7 K CB 0.131 32.600 32.500 -0.051 0.000 0.735 7 K HN -0.018 8.212 8.250 -0.033 0.000 0.451 8 L N -0.920 120.271 121.223 -0.054 0.000 1.948 8 L HA -0.213 4.095 4.340 -0.054 0.000 0.212 8 L C 0.590 177.414 176.870 -0.077 0.000 1.074 8 L CA 2.503 57.310 54.840 -0.055 0.000 0.753 8 L CB -0.167 41.870 42.059 -0.037 0.000 0.888 8 L HN -0.419 7.785 8.230 -0.043 0.000 0.432 9 D N -3.736 116.624 120.400 -0.067 0.000 2.643 9 D HA 0.026 4.609 4.640 -0.095 0.000 0.244 9 D C 0.464 176.716 176.300 -0.081 0.000 1.257 9 D CA 0.323 54.278 54.000 -0.075 0.000 0.831 9 D CB -0.316 40.453 40.800 -0.051 0.000 1.043 9 D HN -0.220 8.118 8.370 -0.053 0.000 0.488 10 Q N -1.933 117.812 119.800 -0.091 0.000 2.247 10 Q HA 0.023 4.321 4.340 -0.071 0.000 0.205 10 Q C 0.741 176.667 176.000 -0.124 0.000 0.896 10 Q CA 0.622 56.373 55.803 -0.087 0.000 0.950 10 Q CB -1.107 27.590 28.738 -0.068 0.000 1.054 10 Q HN 0.197 8.320 8.270 -0.092 0.092 0.482 11 T N 1.530 115.980 114.554 -0.173 0.000 3.085 11 T HA -0.150 4.335 4.350 -0.254 -0.288 0.263 11 T C 1.205 175.766 174.700 -0.231 0.000 1.127 11 T CA 2.977 64.924 62.100 -0.255 0.000 1.103 11 T CB -0.320 68.312 68.868 -0.393 0.000 0.921 11 T HN -0.052 7.977 8.240 -0.161 0.114 0.510 12 E N 1.564 121.669 120.200 -0.159 0.000 2.204 12 E HA -0.262 3.991 4.350 -0.161 0.000 0.195 12 E C 1.526 178.067 176.600 -0.099 0.000 0.990 12 E CA 2.569 58.894 56.400 -0.125 0.000 0.821 12 E CB -0.875 28.785 29.700 -0.068 0.000 0.750 12 E HN -0.029 8.248 8.360 -0.132 0.004 0.477 13 M N -0.856 118.691 119.600 -0.089 0.000 2.193 13 M HA -0.142 4.322 4.480 -0.026 0.000 0.265 13 M C 1.248 177.508 176.300 -0.067 0.000 1.071 13 M CA 3.704 58.971 55.300 -0.054 0.000 1.140 13 M CB 0.268 32.842 32.600 -0.043 0.000 1.369 13 M HN -0.445 7.607 8.290 -0.103 0.176 0.423 14 D N 1.458 121.785 120.400 -0.122 0.000 2.106 14 D HA -0.403 4.187 4.640 -0.083 0.000 0.191 14 D C 2.242 178.433 176.300 -0.183 0.000 0.997 14 D CA 3.907 57.821 54.000 -0.144 0.000 0.834 14 D CB -0.573 40.097 40.800 -0.217 0.000 0.956 14 D HN -0.193 8.050 8.370 -0.136 0.046 0.448 15 K N -0.972 119.217 120.400 -0.351 0.000 2.001 15 K HA -0.429 3.161 4.320 -1.216 0.000 0.214 15 K C 2.333 178.975 176.600 0.070 0.000 1.050 15 K CA 3.601 59.534 56.287 -0.590 0.000 0.934 15 K CB 0.031 32.079 32.500 -0.753 0.000 0.718 15 K HN 0.117 8.039 8.250 -0.351 0.117 0.443 16 V N -3.643 116.329 119.914 0.096 0.000 2.407 16 V HA -0.541 3.751 4.120 0.286 0.000 0.248 16 V C 1.747 177.949 176.094 0.181 0.000 1.055 16 V CA 3.759 66.169 62.300 0.184 0.000 1.049 16 V CB -0.650 31.236 31.823 0.105 0.000 0.662 16 V HN -0.320 7.869 8.190 -0.001 0.000 0.455 17 N N 1.808 120.583 118.700 0.124 0.000 2.039 17 N HA -0.314 4.495 4.740 0.115 0.000 0.193 17 N C 2.381 178.021 175.510 0.216 0.000 1.044 17 N CA 3.886 57.013 53.050 0.129 0.000 0.847 17 N CB 0.109 38.642 38.487 0.078 0.000 1.030 17 N HN -0.208 8.209 8.380 0.069 0.004 0.422 18 V N -0.783 119.304 119.914 0.288 0.000 2.626 18 V HA -0.401 3.981 4.120 0.436 0.000 0.252 18 V C 1.550 177.946 176.094 0.503 0.000 1.067 18 V CA 4.322 66.903 62.300 0.468 0.000 1.081 18 V CB -0.241 31.900 31.823 0.530 0.000 0.686 18 V HN 0.174 8.483 8.190 0.198 0.000 0.468 19 D N 0.547 121.307 120.400 0.600 0.000 2.084 19 D HA -0.300 4.352 4.640 0.020 0.000 0.196 19 D C 1.813 178.184 176.300 0.119 0.000 0.985 19 D CA 3.618 57.791 54.000 0.287 0.000 0.826 19 D CB 0.320 41.349 40.800 0.381 0.000 0.978 19 D HN 0.237 8.802 8.370 0.667 0.205 0.456 20 L N -0.379 120.936 121.223 0.153 0.000 2.012 20 L HA -0.365 4.018 4.340 0.072 0.000 0.210 20 L C 1.627 178.536 176.870 0.065 0.000 1.073 20 L CA 3.108 58.005 54.840 0.094 0.000 0.748 20 L CB -0.471 41.648 42.059 0.100 0.000 0.891 20 L HN -0.098 8.147 8.230 0.205 0.108 0.431 21 A N -1.708 121.184 122.820 0.120 0.000 1.858 21 A HA -0.403 3.991 4.320 0.124 0.000 0.216 21 A C 1.817 179.400 177.584 -0.002 0.000 1.190 21 A CA 3.244 55.371 52.037 0.150 0.000 0.617 21 A CB -0.997 18.197 19.000 0.324 0.000 0.827 21 A HN 0.058 8.310 8.150 0.170 0.000 0.443 22 A N -2.720 119.954 122.820 -0.244 0.000 2.019 22 A HA -0.250 3.319 4.320 -1.252 0.000 0.219 22 A C 1.957 179.297 177.584 -0.406 0.000 1.164 22 A CA 2.627 54.195 52.037 -0.783 0.000 0.644 22 A CB -0.769 17.635 19.000 -0.993 0.000 0.805 22 A HN 0.222 8.216 8.150 -0.076 0.110 0.449 23 A N -1.002 121.671 122.820 -0.245 0.000 1.872 23 A HA -0.061 3.845 4.320 -0.689 0.000 0.214 23 A C 2.088 179.409 177.584 -0.439 0.000 1.187 23 A CA 2.711 54.488 52.037 -0.434 0.000 0.614 23 A CB -0.332 18.544 19.000 -0.207 0.000 0.826 23 A HN -0.006 7.909 8.150 -0.151 0.144 0.442 24 G N -1.320 107.390 108.800 -0.151 0.000 2.402 24 G HA2 -0.273 3.715 3.960 0.047 0.000 0.216 24 G HA3 -0.273 3.697 3.960 0.017 0.000 0.216 24 G C 1.431 176.319 174.900 -0.020 0.000 1.162 24 G CA 1.866 46.952 45.100 -0.024 0.000 0.777 24 G HN -0.219 7.925 8.290 -0.105 0.083 0.539 25 V N 2.985 122.867 119.914 -0.053 0.000 2.270 25 V HA -0.576 3.576 4.120 0.054 0.000 0.245 25 V C 1.554 177.617 176.094 -0.053 0.000 1.043 25 V CA 4.375 66.674 62.300 -0.002 0.000 1.014 25 V CB -0.167 31.703 31.823 0.079 0.000 0.645 25 V HN 0.364 8.399 8.190 -0.081 0.106 0.447 26 A N 0.435 123.132 122.820 -0.206 0.000 1.884 26 A HA -0.345 3.902 4.320 -0.122 0.000 0.219 26 A C 2.056 179.591 177.584 -0.082 0.000 1.197 26 A CA 3.190 55.090 52.037 -0.230 0.000 0.637 26 A CB -0.781 17.967 19.000 -0.420 0.000 0.827 26 A HN -0.308 7.669 8.150 -0.288 0.000 0.450 27 F N -3.502 116.480 119.950 0.053 0.000 2.206 27 F HA -0.271 4.516 4.527 0.434 0.000 0.298 27 F C 2.414 178.318 175.800 0.174 0.000 1.090 27 F CA 1.416 59.538 58.000 0.203 0.000 1.323 27 F CB -0.966 38.066 39.000 0.052 0.000 1.028 27 F HN -0.465 7.558 8.300 -0.462 0.000 0.492 28 K N 0.395 120.937 120.400 0.236 0.000 2.000 28 K HA -0.464 3.951 4.320 0.158 0.000 0.218 28 K C 1.771 178.456 176.600 0.142 0.000 1.053 28 K CA 3.277 59.658 56.287 0.157 0.000 0.946 28 K CB -0.331 32.228 32.500 0.100 0.000 0.723 28 K HN 0.200 8.449 8.250 0.179 0.108 0.446 29 E N -2.774 117.489 120.200 0.105 0.000 2.015 29 E HA -0.169 4.492 4.350 0.067 -0.271 0.191 29 E C 3.413 180.052 176.600 0.063 0.000 0.991 29 E CA 2.178 58.621 56.400 0.072 0.000 0.802 29 E CB -0.298 29.431 29.700 0.048 0.000 0.759 29 E HN -0.071 8.343 8.360 0.090 0.000 0.447 30 R N -1.751 118.783 120.500 0.056 0.000 2.148 30 R HA -0.231 4.072 4.340 -0.063 0.000 0.227 30 R C 2.177 178.391 176.300 -0.142 0.000 1.103 30 R CA 1.705 57.773 56.100 -0.054 0.000 0.983 30 R CB -0.372 29.875 30.300 -0.089 0.000 0.874 30 R HN -0.303 8.020 8.270 0.087 0.000 0.451 31 Y N -4.000 116.355 120.300 0.091 0.000 2.389 31 Y HA -0.096 4.482 4.550 0.047 0.000 0.292 31 Y C 0.751 176.674 175.900 0.038 0.000 1.117 31 Y CA 2.487 60.626 58.100 0.064 0.000 1.195 31 Y CB 1.583 40.086 38.460 0.072 0.000 1.076 31 Y HN -0.200 8.208 8.280 0.268 0.033 0.548 32 N N -6.173 112.633 118.700 0.177 0.000 1.926 32 N HA -0.011 4.781 4.740 0.087 0.000 0.221 32 N C -0.952 174.605 175.510 0.078 0.000 1.410 32 N CA 0.474 53.591 53.050 0.111 0.000 0.711 32 N CB 2.574 41.127 38.487 0.110 0.000 1.126 32 N HN -0.476 8.013 8.380 0.180 0.000 0.546 33 M N 0.820 120.466 119.600 0.077 0.000 2.331 33 M HA 0.377 4.885 4.480 0.047 0.000 0.249 33 M C -3.068 173.264 176.300 0.055 0.000 1.010 33 M CA -1.606 53.729 55.300 0.059 0.000 0.939 33 M CB 2.908 35.544 32.600 0.061 0.000 2.126 33 M HN -0.090 8.253 8.290 0.088 0.000 0.472 34 P HA 0.118 4.560 4.420 0.036 0.000 0.252 34 P C -1.681 175.644 177.300 0.042 0.000 1.635 34 P CA 0.025 63.147 63.100 0.037 0.000 1.206 34 P CB -1.805 29.911 31.700 0.027 0.000 1.911 35 V N 3.035 122.981 119.914 0.052 0.000 2.881 35 V HA -0.101 4.051 4.120 0.053 0.000 0.303 35 V C -0.333 175.797 176.094 0.060 0.000 1.070 35 V CA -0.730 61.605 62.300 0.059 0.000 1.074 35 V CB 1.928 33.794 31.823 0.072 0.000 1.012 35 V HN -0.172 8.018 8.190 0.057 0.035 0.482 36 I N 6.440 127.045 120.570 0.059 0.000 2.257 36 I HA 0.096 4.296 4.170 0.050 0.000 0.290 36 I C -0.404 175.758 176.117 0.074 0.000 1.137 36 I CA -1.116 60.216 61.300 0.054 0.000 1.255 36 I CB -2.140 35.881 38.000 0.034 0.000 1.485 36 I HN 0.329 8.574 8.210 0.058 0.000 0.534 37 A N 7.692 130.577 122.820 0.108 0.000 1.927 37 A HA -0.438 4.053 4.320 0.285 0.000 0.220 37 A C 1.707 179.340 177.584 0.080 0.000 1.185 37 A CA 3.647 55.795 52.037 0.186 0.000 0.639 37 A CB -0.381 18.749 19.000 0.216 0.000 0.820 37 A HN -0.162 8.045 8.150 0.096 0.000 0.451 38 E N -1.325 118.896 120.200 0.035 0.000 2.097 38 E HA -0.384 3.945 4.350 -0.034 0.000 0.196 38 E C 1.958 178.523 176.600 -0.059 0.000 1.000 38 E CA 2.858 59.247 56.400 -0.019 0.000 0.804 38 E CB -0.433 29.265 29.700 -0.003 0.000 0.740 38 E HN 0.301 8.683 8.360 0.050 0.008 0.454 39 A N -1.602 121.201 122.820 -0.029 0.000 1.975 39 A HA -0.073 4.219 4.320 -0.046 0.000 0.215 39 A C 2.185 179.736 177.584 -0.056 0.000 1.170 39 A CA 2.592 54.609 52.037 -0.035 0.000 0.656 39 A CB -0.399 18.598 19.000 -0.005 0.000 0.821 39 A HN -0.341 7.674 8.150 0.002 0.136 0.449 40 V N -0.424 119.465 119.914 -0.041 0.000 2.515 40 V HA -0.448 3.830 4.120 -0.006 -0.162 0.250 40 V C 1.560 177.451 176.094 -0.337 0.000 1.058 40 V CA 4.188 66.458 62.300 -0.050 0.000 1.064 40 V CB -0.353 31.579 31.823 0.182 0.000 0.675 40 V HN -0.173 8.022 8.190 0.008 0.000 0.461 41 E N -0.472 119.399 120.200 -0.549 0.000 2.110 41 E HA -0.439 3.265 4.350 -1.077 0.000 0.193 41 E C 2.576 178.992 176.600 -0.306 0.000 0.988 41 E CA 3.033 59.036 56.400 -0.662 0.000 0.804 41 E CB -0.086 29.331 29.700 -0.473 0.000 0.745 41 E HN 0.177 8.201 8.360 -0.380 0.108 0.458 42 R N -2.223 118.168 120.500 -0.182 0.000 2.105 42 R HA -0.249 4.035 4.340 -0.093 0.000 0.239 42 R C 1.319 177.569 176.300 -0.083 0.000 1.135 42 R CA 2.031 58.070 56.100 -0.102 0.000 0.967 42 R CB -0.283 29.979 30.300 -0.064 0.000 0.861 42 R HN -0.407 7.676 8.270 -0.167 0.087 0.442 43 E N -2.804 117.344 120.200 -0.086 0.000 2.474 43 E HA -0.001 4.331 4.350 -0.029 0.000 0.194 43 E C -0.367 176.213 176.600 -0.033 0.000 1.041 43 E CA 0.206 56.581 56.400 -0.041 0.000 0.874 43 E CB -0.048 29.644 29.700 -0.012 0.000 0.914 43 E HN -0.573 7.564 8.360 -0.116 0.154 0.498 44 Q N -0.814 118.940 119.800 -0.076 0.000 2.309 44 Q HA 0.326 4.676 4.340 0.018 0.000 0.264 44 Q C -2.430 173.557 176.000 -0.022 0.000 1.008 44 Q CA -3.357 52.430 55.803 -0.027 0.000 0.853 44 Q CB -0.410 28.320 28.738 -0.014 0.000 1.314 44 Q HN -0.654 7.347 8.270 -0.141 0.184 0.448 45 P HA -0.059 4.368 4.420 0.011 0.000 0.264 45 P C 0.251 177.577 177.300 0.043 0.000 1.193 45 P CA -0.191 62.922 63.100 0.023 0.000 0.763 45 P CB 0.978 32.690 31.700 0.020 0.000 0.810 46 E N 4.618 124.838 120.200 0.034 0.000 2.265 46 E HA -0.387 3.971 4.350 0.013 0.000 0.196 46 E C 1.998 178.631 176.600 0.054 0.000 0.996 46 E CA 2.797 59.214 56.400 0.028 0.000 0.832 46 E CB -0.101 29.603 29.700 0.007 0.000 0.756 46 E HN 0.605 8.980 8.360 0.026 0.000 0.491 47 H N -0.575 118.484 119.070 -0.018 0.000 2.457 47 H HA -0.187 4.357 4.556 -0.020 0.000 0.297 47 H C 0.564 175.873 175.328 -0.032 0.000 1.092 47 H CA 2.381 58.410 56.048 -0.033 0.000 1.309 47 H CB 0.017 29.741 29.762 -0.064 0.000 1.382 47 H HN -0.020 8.316 8.280 0.155 0.038 0.535 48 L N -3.439 117.865 121.223 0.134 0.000 2.928 48 L HA 0.300 4.732 4.340 0.153 0.000 0.246 48 L C -0.073 176.979 176.870 0.303 0.000 1.239 48 L CA -1.442 53.497 54.840 0.165 0.000 1.035 48 L CB -1.883 40.207 42.059 0.051 0.000 1.360 48 L HN -0.154 8.022 8.230 0.129 0.132 0.529 49 R N 3.004 123.610 120.500 0.178 0.000 2.070 49 R HA -0.441 3.987 4.340 0.147 0.000 0.233 49 R C 1.673 178.106 176.300 0.221 0.000 1.137 49 R CA 4.941 61.134 56.100 0.155 0.000 0.945 49 R CB -0.114 30.220 30.300 0.056 0.000 0.845 49 R HN 0.383 8.533 8.270 0.111 0.186 0.430 50 S N -1.369 114.436 115.700 0.175 0.000 2.382 50 S HA -0.297 4.252 4.470 0.131 0.000 0.228 50 S C 1.396 176.137 174.600 0.236 0.000 1.027 50 S CA 3.604 61.903 58.200 0.165 0.000 0.991 50 S CB -0.540 62.727 63.200 0.112 0.000 0.823 50 S HN 0.265 8.651 8.310 0.126 0.000 0.469 51 W N 2.006 123.356 121.300 0.083 0.000 2.381 51 W HA -0.249 4.431 4.660 0.034 0.000 0.301 51 W C 1.423 177.994 176.519 0.087 0.000 1.205 51 W CA 2.226 59.614 57.345 0.072 0.000 1.285 51 W CB -0.502 29.009 29.460 0.085 0.000 1.133 51 W HN -0.447 7.911 8.180 0.425 0.077 0.521 52 F N 2.103 122.213 119.950 0.267 0.000 2.065 52 F HA -0.518 4.058 4.527 0.082 0.000 0.298 52 F C 1.992 177.787 175.800 -0.008 0.000 1.112 52 F CA 4.615 62.681 58.000 0.110 0.000 1.212 52 F CB -0.066 39.016 39.000 0.138 0.000 0.975 52 F HN 0.857 9.430 8.300 0.678 0.133 0.476 53 R N -1.716 118.932 120.500 0.246 0.000 2.094 53 R HA -0.517 3.895 4.340 0.120 0.000 0.239 53 R C 2.326 178.589 176.300 -0.061 0.000 1.137 53 R CA 4.139 60.298 56.100 0.097 0.000 0.943 53 R CB -0.229 30.135 30.300 0.105 0.000 0.850 53 R HN 0.038 8.522 8.270 0.357 0.000 0.433 54 E N -1.345 118.805 120.200 -0.083 0.000 2.150 54 E HA -0.328 3.949 4.350 -0.121 0.000 0.193 54 E C 2.808 179.214 176.600 -0.324 0.000 0.985 54 E CA 2.961 59.261 56.400 -0.166 0.000 0.814 54 E CB -0.402 29.221 29.700 -0.129 0.000 0.752 54 E HN 0.245 8.409 8.360 -0.007 0.192 0.466 55 R N -0.379 119.849 120.500 -0.453 0.000 2.073 55 R HA -0.214 3.727 4.340 -0.666 0.000 0.229 55 R C 2.414 178.428 176.300 -0.477 0.000 1.120 55 R CA 2.392 58.144 56.100 -0.580 0.000 0.967 55 R CB -0.549 29.380 30.300 -0.618 0.000 0.862 55 R HN 0.265 8.161 8.270 -0.426 0.118 0.436 56 L N 0.382 121.391 121.223 -0.356 0.000 2.079 56 L HA -0.338 3.866 4.340 -0.226 0.000 0.210 56 L C 2.287 179.052 176.870 -0.176 0.000 1.081 56 L CA 3.132 57.828 54.840 -0.241 0.000 0.752 56 L CB -0.596 41.356 42.059 -0.179 0.000 0.896 56 L HN 0.142 8.080 8.230 -0.377 0.066 0.433 57 I N -0.548 119.914 120.570 -0.179 0.000 2.127 57 I HA -0.527 3.590 4.170 -0.087 0.000 0.241 57 I C 2.037 178.066 176.117 -0.148 0.000 1.075 57 I CA 2.794 64.014 61.300 -0.132 0.000 1.334 57 I CB -1.594 36.335 38.000 -0.118 0.000 1.040 57 I HN 0.476 8.358 8.210 -0.196 0.210 0.405 58 A N -0.969 121.700 122.820 -0.252 0.000 1.933 58 A HA -0.313 3.921 4.320 -0.142 0.000 0.218 58 A C 2.487 179.971 177.584 -0.167 0.000 1.175 58 A CA 3.240 55.128 52.037 -0.249 0.000 0.628 58 A CB -0.612 18.155 19.000 -0.387 0.000 0.814 58 A HN -0.004 7.952 8.150 -0.323 0.000 0.444 59 H N -2.173 116.827 119.070 -0.117 0.000 2.470 59 H HA -0.047 4.560 4.556 0.085 0.000 0.289 59 H C 2.628 177.958 175.328 0.003 0.000 1.033 59 H CA 2.245 58.231 56.048 -0.104 0.000 1.331 59 H CB 0.014 29.452 29.762 -0.540 0.000 1.414 59 H HN -0.261 7.750 8.280 -0.422 0.015 0.545 60 R N 0.566 121.091 120.500 0.042 0.000 2.115 60 R HA -0.202 4.160 4.340 0.036 0.000 0.226 60 R C 1.823 178.145 176.300 0.038 0.000 1.100 60 R CA 2.443 58.558 56.100 0.025 0.000 0.980 60 R CB -0.581 29.706 30.300 -0.020 0.000 0.875 60 R HN 0.381 8.428 8.270 -0.031 0.205 0.445 61 L N -3.008 118.236 121.223 0.036 0.000 2.275 61 L HA -0.192 4.161 4.340 0.021 0.000 0.215 61 L C 1.066 178.002 176.870 0.110 0.000 1.119 61 L CA 2.207 57.074 54.840 0.044 0.000 0.790 61 L CB -0.417 41.653 42.059 0.018 0.000 0.919 61 L HN -0.032 8.107 8.230 0.006 0.095 0.443 62 A N -1.474 121.480 122.820 0.222 0.000 1.903 62 A HA -0.052 4.488 4.320 0.366 0.000 0.213 62 A C 2.038 179.730 177.584 0.180 0.000 1.185 62 A CA 2.539 54.805 52.037 0.381 0.000 0.628 62 A CB -0.232 19.215 19.000 0.744 0.000 0.830 62 A HN -0.277 7.871 8.150 0.223 0.136 0.446 63 S N -0.687 115.122 115.700 0.182 0.000 2.419 63 S HA -0.267 4.146 4.470 -0.096 0.000 0.233 63 S C 1.741 176.268 174.600 -0.122 0.000 1.016 63 S CA 2.371 60.556 58.200 -0.025 0.000 0.974 63 S CB -0.421 62.754 63.200 -0.042 0.000 0.786 63 S HN -0.051 8.203 8.310 0.236 0.198 0.492 64 V N 0.262 120.137 119.914 -0.065 0.000 2.317 64 V HA -0.414 3.661 4.120 -0.076 0.000 0.251 64 V C 1.310 177.333 176.094 -0.118 0.000 1.065 64 V CA 2.539 64.793 62.300 -0.076 0.000 1.049 64 V CB 0.192 31.990 31.823 -0.040 0.000 0.651 64 V HN -0.132 8.037 8.190 -0.013 0.013 0.450 65 N N -2.026 116.568 118.700 -0.177 0.000 2.047 65 N HA -0.193 4.449 4.740 -0.163 0.000 0.193 65 N C 0.675 176.049 175.510 -0.226 0.000 1.055 65 N CA 2.099 55.003 53.050 -0.243 0.000 0.847 65 N CB 0.643 38.846 38.487 -0.474 0.000 1.038 65 N HN -0.764 7.517 8.380 -0.172 -0.004 0.427 66 L N -3.638 117.422 121.223 -0.271 0.000 7.540 66 L HA -0.380 3.900 4.340 -0.099 0.000 0.063 66 L C -0.698 176.148 176.870 -0.040 0.000 1.331 66 L CA 0.732 55.468 54.840 -0.174 0.000 1.527 66 L CB -0.206 41.690 42.059 -0.271 0.000 2.835 66 L HN -0.716 7.296 8.230 -0.364 0.000 1.154 67 S N -0.463 115.233 115.700 -0.007 0.000 2.553 67 S HA -0.210 4.297 4.470 0.063 0.000 0.271 67 S C 1.094 175.687 174.600 -0.011 0.000 1.362 67 S CA 1.628 59.839 58.200 0.019 0.000 1.010 67 S CB 0.423 63.629 63.200 0.009 0.000 0.865 67 S HN 0.113 8.390 8.310 -0.056 0.000 0.543 68 R N -0.352 120.149 120.500 0.002 0.000 1.238 68 R HA -0.313 4.027 4.340 0.001 0.000 0.031 68 R C -1.074 175.223 176.300 -0.005 0.000 0.958 68 R CA 2.448 58.545 56.100 -0.005 0.000 1.983 68 R CB -1.010 29.281 30.300 -0.015 0.000 0.178 68 R HN 0.420 8.699 8.270 0.015 0.000 0.730 69 L N -0.325 120.886 121.223 -0.019 0.000 2.471 69 L HA 0.477 4.818 4.340 0.003 0.000 0.263 69 L C -2.706 174.133 176.870 -0.053 0.000 0.985 69 L CA -2.275 52.554 54.840 -0.017 0.000 0.868 69 L CB 1.455 43.504 42.059 -0.017 0.000 1.203 69 L HN -0.488 7.665 8.230 -0.034 0.057 0.429 70 P HA 0.205 4.457 4.420 -0.393 -0.068 0.298 70 P C -1.662 175.674 177.300 0.060 0.000 1.365 70 P CA -1.358 61.667 63.100 -0.125 0.000 0.835 70 P CB 0.371 32.131 31.700 0.101 0.000 0.948 71 Y N 0.382 120.705 120.300 0.039 0.000 2.671 71 Y HA -0.324 4.325 4.550 0.041 -0.074 0.029 71 Y C -1.341 174.571 175.900 0.019 0.000 1.889 71 Y CA 0.836 58.955 58.100 0.032 0.000 1.300 71 Y CB -1.227 37.248 38.460 0.024 0.000 1.958 71 Y HN -0.312 7.871 8.280 -0.393 -0.138 0.276 72 E N 3.100 123.381 120.200 0.135 0.000 3.117 72 E HA 0.325 4.728 4.350 0.088 0.000 0.262 72 E C -1.563 175.080 176.600 0.072 0.000 1.202 72 E CA -1.726 54.724 56.400 0.083 0.000 0.853 72 E CB 0.690 30.416 29.700 0.042 0.000 1.426 72 E HN 0.051 8.564 8.360 0.127 -0.077 0.387 73 P HA 0.091 4.547 4.420 0.061 0.000 0.253 73 P C -1.745 175.577 177.300 0.038 0.000 1.508 73 P CA -0.197 62.939 63.100 0.060 0.000 0.883 73 P CB -0.897 30.840 31.700 0.063 0.000 1.519 74 K N 0.078 120.498 120.400 0.033 0.000 2.208 74 K HA 0.128 4.460 4.320 0.021 0.000 0.247 74 K C -0.395 176.216 176.600 0.018 0.000 0.953 74 K CA -1.171 55.130 56.287 0.023 0.000 0.837 74 K CB 1.023 33.536 32.500 0.022 0.000 1.131 74 K HN -0.790 7.349 8.250 0.038 0.134 0.431 75 L N -1.756 119.475 121.223 0.014 0.000 2.452 75 L HA 0.183 4.529 4.340 0.011 0.000 0.267 75 L C 0.447 177.322 176.870 0.009 0.000 1.188 75 L CA 0.492 55.338 54.840 0.010 0.000 0.821 75 L CB -0.221 41.843 42.059 0.008 0.000 1.102 75 L HN -0.034 8.203 8.230 0.013 0.000 0.470 76 K N 0.000 120.404 120.400 0.007 0.000 2.780 76 K HA 0.000 4.324 4.320 0.006 0.000 0.191 76 K CA 0.000 56.291 56.287 0.006 0.000 0.838 76 K CB 0.000 32.503 32.500 0.006 0.000 1.064 76 K HN 0.000 8.254 8.250 0.007 0.000 0.543