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 1f04_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EAVLRAQAGG DATA SEQUENCE DATANFEAVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 4.252 4.320 -0.113 0.000 0.244 3 A C 0.000 177.460 177.584 -0.206 0.000 1.274 3 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 3 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 4 V N -0.356 119.369 119.914 -0.316 0.000 3.032 4 V HA -0.011 3.923 4.120 -0.311 0.000 0.307 4 V C -0.536 175.165 176.094 -0.656 0.000 1.097 4 V CA -0.020 62.002 62.300 -0.463 0.000 1.191 4 V CB 0.100 31.599 31.823 -0.540 0.000 0.964 4 V HN 0.123 8.129 8.190 -0.307 0.000 0.494 5 K N 6.368 126.440 120.400 -0.546 0.000 2.296 5 K HA 0.174 4.241 4.320 -0.421 0.000 0.257 5 K C -0.691 175.416 176.600 -0.822 0.000 1.088 5 K CA -1.132 54.836 56.287 -0.533 0.000 0.980 5 K CB 0.163 32.468 32.500 -0.325 0.000 1.430 5 K HN 0.197 8.186 8.250 -0.435 0.000 0.441 6 Y N 4.358 124.422 120.300 -0.394 0.000 2.511 6 Y HA -0.150 4.315 4.550 -0.369 -0.137 0.347 6 Y C 0.582 176.198 175.900 -0.473 0.000 1.257 6 Y CA 0.938 58.828 58.100 -0.350 0.000 1.469 6 Y CB 0.398 38.799 38.460 -0.098 0.000 1.353 6 Y HN -0.322 7.557 8.280 -0.668 0.000 0.617 7 Y N -1.865 118.600 120.300 0.275 0.000 2.409 7 Y HA 0.312 4.955 4.550 0.155 0.000 0.343 7 Y C 0.204 176.189 175.900 0.142 0.000 0.973 7 Y CA -1.370 56.839 58.100 0.182 0.000 1.064 7 Y CB 2.783 41.350 38.460 0.179 0.000 1.207 7 Y HN 0.136 8.575 8.280 0.264 0.000 0.452 8 T N 0.160 114.783 114.554 0.115 0.000 2.860 8 T HA 0.055 4.447 4.350 0.071 0.000 0.299 8 T C 0.871 175.632 174.700 0.100 0.000 1.045 8 T CA -1.106 61.001 62.100 0.011 0.000 1.071 8 T CB 1.607 70.364 68.868 -0.185 0.000 0.985 8 T HN 0.239 8.524 8.240 0.075 0.000 0.537 9 L N 2.017 123.293 121.223 0.088 0.000 2.043 9 L HA -0.495 3.910 4.340 0.107 0.000 0.212 9 L C 2.286 179.195 176.870 0.065 0.000 1.075 9 L CA 4.129 59.020 54.840 0.086 0.000 0.752 9 L CB -0.199 41.903 42.059 0.072 0.000 0.891 9 L HN 0.771 9.051 8.230 0.083 0.000 0.432 10 E N -0.847 119.377 120.200 0.040 0.000 2.023 10 E HA -0.359 4.008 4.350 0.028 0.000 0.196 10 E C 2.265 178.887 176.600 0.037 0.000 1.003 10 E CA 3.198 59.615 56.400 0.028 0.000 0.809 10 E CB -0.619 29.086 29.700 0.007 0.000 0.755 10 E HN 0.142 8.517 8.360 0.027 0.001 0.449 11 E N -0.839 119.388 120.200 0.046 0.000 2.070 11 E HA -0.311 4.065 4.350 0.043 0.000 0.197 11 E C 2.657 179.261 176.600 0.006 0.000 1.004 11 E CA 2.920 59.354 56.400 0.056 0.000 0.805 11 E CB -0.287 29.489 29.700 0.127 0.000 0.744 11 E HN -0.453 7.927 8.360 0.034 0.000 0.451 12 I N -1.036 119.578 120.570 0.073 0.000 2.226 12 I HA -0.625 3.553 4.170 0.014 0.000 0.245 12 I C 2.166 178.315 176.117 0.053 0.000 1.100 12 I CA 4.023 65.373 61.300 0.082 0.000 1.374 12 I CB -0.274 37.834 38.000 0.180 0.000 1.057 12 I HN 0.142 8.429 8.210 0.128 0.000 0.413 13 Q N -0.726 119.110 119.800 0.061 0.000 2.181 13 Q HA -0.323 4.127 4.340 0.055 -0.077 0.205 13 Q C 1.845 177.871 176.000 0.045 0.000 0.980 13 Q CA 2.617 58.451 55.803 0.051 0.000 0.862 13 Q CB -0.345 28.416 28.738 0.039 0.000 0.905 13 Q HN 0.261 8.381 8.270 0.064 0.189 0.429 14 K N -4.119 116.314 120.400 0.055 0.000 2.360 14 K HA -0.228 4.092 4.320 0.000 0.000 0.201 14 K C 0.904 177.514 176.600 0.017 0.000 1.046 14 K CA 1.712 58.023 56.287 0.040 0.000 0.945 14 K CB 0.106 32.629 32.500 0.039 0.000 0.750 14 K HN -0.410 7.757 8.250 0.054 0.116 0.464 15 H N 0.896 119.836 119.070 -0.216 0.000 2.726 15 H HA 0.109 4.487 4.556 -0.296 0.000 0.244 15 H C -1.817 173.435 175.328 -0.125 0.000 1.669 15 H CA -0.940 54.939 56.048 -0.281 0.000 1.293 15 H CB -1.289 28.122 29.762 -0.585 0.000 1.640 15 H HN -0.279 7.908 8.280 0.145 0.179 0.553 16 N N 1.737 120.427 118.700 -0.017 0.000 2.805 16 N HA 0.144 4.954 4.740 0.009 -0.064 0.216 16 N C -1.928 173.566 175.510 -0.027 0.000 1.447 16 N CA -0.243 52.804 53.050 -0.004 0.000 0.785 16 N CB 0.070 38.566 38.487 0.015 0.000 1.458 16 N HN -0.407 7.936 8.380 -0.062 0.000 0.547 17 N N 0.494 119.169 118.700 -0.043 0.000 3.233 17 N HA 0.142 4.862 4.740 -0.034 0.000 0.244 17 N C -0.998 174.492 175.510 -0.034 0.000 1.007 17 N CA 0.840 53.863 53.050 -0.044 0.000 1.103 17 N CB 2.435 40.882 38.487 -0.067 0.000 1.573 17 N HN -0.311 8.039 8.380 -0.049 0.000 0.694 18 S N -1.643 114.034 115.700 -0.039 0.000 4.198 18 S HA 0.026 4.485 4.470 -0.018 0.000 0.202 18 S C 0.879 175.467 174.600 -0.020 0.000 1.124 18 S CA 0.885 59.069 58.200 -0.026 0.000 1.050 18 S CB 0.073 63.256 63.200 -0.028 0.000 1.401 18 S HN 0.060 8.337 8.310 -0.054 0.000 0.589 19 K N 0.500 120.882 120.400 -0.031 0.000 2.102 19 K HA 0.053 4.375 4.320 0.004 0.000 0.206 19 K C -0.056 176.535 176.600 -0.015 0.000 1.031 19 K CA 0.904 57.182 56.287 -0.015 0.000 0.962 19 K CB 0.614 33.103 32.500 -0.019 0.000 0.811 19 K HN -0.181 8.041 8.250 -0.048 0.000 0.453 20 S N 0.215 115.868 115.700 -0.079 0.000 2.714 20 S HA -0.276 4.153 4.470 -0.068 0.000 0.318 20 S C -0.881 173.713 174.600 -0.011 0.000 1.219 20 S CA 1.135 59.258 58.200 -0.127 0.000 1.175 20 S CB -0.321 62.633 63.200 -0.410 0.000 0.961 20 S HN -0.273 7.971 8.310 -0.111 0.000 0.518 21 T N 10.386 125.019 114.554 0.132 0.000 3.077 21 T HA 0.386 4.946 4.350 0.127 -0.134 0.359 21 T C -1.574 173.343 174.700 0.362 0.000 1.108 21 T CA -0.173 62.028 62.100 0.168 0.000 1.170 21 T CB 1.038 69.956 68.868 0.083 0.000 1.045 21 T HN 0.507 8.868 8.240 0.200 0.000 0.505 22 W N 5.362 126.659 121.300 -0.004 0.000 2.594 22 W HA 0.666 5.457 4.660 -0.087 -0.183 0.365 22 W C -1.325 175.156 176.519 -0.063 0.000 1.196 22 W CA -2.186 55.111 57.345 -0.081 0.000 1.258 22 W CB 3.152 32.481 29.460 -0.220 0.000 1.405 22 W HN -0.184 8.198 8.180 0.336 0.000 0.640 23 L N -8.489 112.815 121.223 0.136 0.000 3.133 23 L HA 0.380 4.858 4.340 0.085 -0.087 0.280 23 L C -2.637 174.259 176.870 0.043 0.000 1.009 23 L CA 0.186 55.068 54.840 0.068 0.000 0.982 23 L CB 1.440 43.513 42.059 0.024 0.000 1.530 23 L HN -0.235 8.029 8.230 0.057 0.000 0.394 24 I N -1.315 119.276 120.570 0.034 0.000 2.418 24 I HA 0.484 4.889 4.170 0.064 -0.196 0.287 24 I C -1.642 174.463 176.117 -0.021 0.000 1.008 24 I CA -0.734 60.590 61.300 0.041 0.000 1.104 24 I CB 2.323 40.358 38.000 0.059 0.000 1.264 24 I HN 0.270 8.491 8.210 0.017 0.000 0.438 25 L N 5.838 127.075 121.223 0.023 0.000 2.366 25 L HA 0.333 4.512 4.340 -0.268 0.000 0.266 25 L C -0.426 176.458 176.870 0.022 0.000 1.010 25 L CA -1.973 52.798 54.840 -0.116 0.000 0.879 25 L CB -0.296 41.540 42.059 -0.371 0.000 1.228 25 L HN 0.715 9.056 8.230 0.185 0.000 0.439 26 H N 5.222 124.204 119.070 -0.146 0.000 2.827 26 H HA -0.361 3.797 4.556 -0.664 0.000 0.330 26 H C -0.480 174.724 175.328 -0.205 0.000 1.236 26 H CA 1.363 57.218 56.048 -0.321 0.000 1.165 26 H CB -2.531 27.160 29.762 -0.118 0.000 1.532 26 H HN 0.521 8.458 8.280 -0.571 0.000 0.434 27 Y N -8.614 111.751 120.300 0.109 0.000 4.409 27 Y HA -0.457 4.127 4.550 0.056 0.000 0.228 27 Y C -1.761 174.180 175.900 0.069 0.000 1.108 27 Y CA 1.538 59.684 58.100 0.077 0.000 1.955 27 Y CB -2.610 35.889 38.460 0.065 0.000 1.615 27 Y HN 0.464 8.566 8.280 -0.296 0.000 0.665 28 K N -2.174 118.319 120.400 0.155 0.000 2.443 28 K HA 0.336 4.640 4.320 -0.027 0.000 0.252 28 K C -1.726 174.759 176.600 -0.192 0.000 0.933 28 K CA -1.464 54.812 56.287 -0.018 0.000 0.792 28 K CB 4.300 36.805 32.500 0.008 0.000 1.185 28 K HN -0.449 7.852 8.250 0.149 0.038 0.425 29 V N 4.029 123.733 119.914 -0.351 0.000 2.465 29 V HA 0.608 4.840 4.120 -0.196 -0.230 0.279 29 V C -0.756 174.869 176.094 -0.780 0.000 1.045 29 V CA -1.108 60.958 62.300 -0.390 0.000 0.938 29 V CB 1.155 32.816 31.823 -0.269 0.000 0.986 29 V HN 0.004 8.033 8.190 -0.268 0.000 0.467 30 Y N 5.851 125.937 120.300 -0.357 0.000 2.326 30 Y HA 0.272 4.801 4.550 -0.294 -0.155 0.329 30 Y C -1.334 174.277 175.900 -0.483 0.000 0.973 30 Y CA -1.562 56.326 58.100 -0.354 0.000 1.162 30 Y CB 2.355 40.636 38.460 -0.297 0.000 1.147 30 Y HN -0.033 8.138 8.280 -0.182 0.000 0.456 31 D N 2.610 122.736 120.400 -0.457 0.000 2.325 31 D HA 0.039 4.438 4.640 -0.401 0.000 0.251 31 D C -0.789 175.353 176.300 -0.263 0.000 1.196 31 D CA 0.143 53.917 54.000 -0.375 0.000 0.866 31 D CB 0.386 41.040 40.800 -0.244 0.000 1.101 31 D HN -0.264 7.893 8.370 -0.355 0.000 0.476 32 L N 3.158 124.283 121.223 -0.164 0.000 3.122 32 L HA 0.399 4.361 4.340 -0.630 0.000 0.274 32 L C 1.608 178.480 176.870 0.002 0.000 1.222 32 L CA -1.088 53.601 54.840 -0.251 0.000 1.028 32 L CB -0.192 41.758 42.059 -0.181 0.000 1.386 32 L HN 0.073 8.316 8.230 0.020 0.000 0.578 33 T N 3.398 118.017 114.554 0.109 0.000 2.699 33 T HA -0.310 4.247 4.350 0.111 -0.140 0.268 33 T C 1.118 175.892 174.700 0.124 0.000 1.036 33 T CA 4.833 67.015 62.100 0.137 0.000 1.147 33 T CB 0.210 69.194 68.868 0.194 0.000 0.862 33 T HN 0.067 8.774 8.240 0.165 -0.368 0.446 34 K N 0.262 120.758 120.400 0.160 0.000 2.827 34 K HA 0.014 4.435 4.320 0.167 0.000 0.222 34 K C -0.996 175.804 176.600 0.333 0.000 1.114 34 K CA 0.070 56.482 56.287 0.209 0.000 1.206 34 K CB -0.627 32.005 32.500 0.218 0.000 1.035 34 K HN -0.125 8.204 8.250 0.154 0.014 0.464 35 F N -1.336 118.614 119.950 -0.000 0.000 2.960 35 F HA 0.162 4.757 4.527 0.114 0.000 0.345 35 F C -1.114 174.708 175.800 0.037 0.000 1.147 35 F CA -1.497 56.507 58.000 0.006 0.000 1.099 35 F CB 1.648 40.495 39.000 -0.254 0.000 1.219 35 F HN 0.142 8.365 8.300 0.190 0.191 0.525 36 L N 0.293 121.542 121.223 0.044 0.000 1.973 36 L HA -0.389 3.932 4.340 -0.032 0.000 0.208 36 L C 1.257 178.103 176.870 -0.040 0.000 1.073 36 L CA 3.976 58.810 54.840 -0.011 0.000 0.746 36 L CB -0.358 41.708 42.059 0.011 0.000 0.891 36 L HN -0.849 7.436 8.230 0.091 0.000 0.433 37 E N -2.715 117.472 120.200 -0.023 0.000 2.204 37 E HA -0.351 3.985 4.350 -0.024 0.000 0.194 37 E C 1.455 178.007 176.600 -0.080 0.000 0.989 37 E CA 2.346 58.728 56.400 -0.030 0.000 0.824 37 E CB -0.040 29.660 29.700 -0.001 0.000 0.756 37 E HN 0.273 8.637 8.360 0.007 0.000 0.477 38 E N -2.627 117.484 120.200 -0.148 0.000 2.072 38 E HA -0.168 4.098 4.350 -0.141 0.000 0.190 38 E C 0.070 176.369 176.600 -0.503 0.000 0.982 38 E CA 1.745 57.976 56.400 -0.283 0.000 0.803 38 E CB 0.381 29.926 29.700 -0.259 0.000 0.755 38 E HN -0.206 7.988 8.360 -0.105 0.103 0.453 39 H N 2.401 121.024 119.070 -0.744 0.000 2.975 39 H HA 0.117 4.194 4.556 -0.799 0.000 0.303 39 H C 0.317 175.499 175.328 -0.243 0.000 1.023 39 H CA -1.236 54.449 56.048 -0.605 0.000 1.473 39 H CB 1.536 31.038 29.762 -0.433 0.000 1.498 39 H HN -0.222 7.654 8.280 -0.498 0.105 0.549 40 P HA -0.084 4.233 4.420 -0.172 0.000 0.221 40 P C 0.284 177.497 177.300 -0.144 0.000 1.150 40 P CA 1.156 64.094 63.100 -0.270 0.000 0.800 40 P CB 0.010 31.559 31.700 -0.251 0.000 0.787 41 G N -2.602 106.127 108.800 -0.117 0.000 2.532 41 G HA2 -0.222 3.773 3.960 0.058 0.000 0.222 41 G HA3 -0.222 3.979 3.960 0.401 0.000 0.222 41 G C 0.042 175.022 174.900 0.134 0.000 1.102 41 G CA 0.364 45.554 45.100 0.151 0.000 0.742 41 G HN -0.081 7.823 8.290 -0.618 0.016 0.577 42 G N 0.138 109.018 108.800 0.134 0.000 3.190 42 G HA2 -0.276 3.702 3.960 0.031 0.000 0.686 42 G HA3 -0.276 3.706 3.960 0.038 0.000 0.686 42 G C -1.247 173.687 174.900 0.057 0.000 1.033 42 G CA -0.709 44.427 45.100 0.061 0.000 0.797 42 G HN -0.473 7.755 8.290 0.162 0.159 0.567 43 E N 2.141 122.356 120.200 0.025 0.000 2.351 43 E HA -0.300 4.045 4.350 -0.009 0.000 0.241 43 E C -1.725 174.877 176.600 0.003 0.000 1.243 43 E CA 1.113 57.515 56.400 0.004 0.000 0.963 43 E CB -1.298 28.401 29.700 -0.001 0.000 1.042 43 E HN 0.274 8.644 8.360 0.016 0.000 0.468 44 A N 4.107 126.927 122.820 -0.001 0.000 3.447 44 A HA -0.036 4.284 4.320 -0.001 0.000 0.160 44 A C 0.032 177.616 177.584 -0.001 0.000 1.326 44 A CA 0.848 52.886 52.037 0.002 0.000 1.399 44 A CB 0.227 19.232 19.000 0.008 0.000 1.167 44 A HN -0.022 8.123 8.150 -0.008 0.000 0.527 45 V N 1.551 121.468 119.914 0.006 0.000 2.343 45 V HA -0.374 3.752 4.120 0.010 0.000 0.247 45 V C 0.884 176.966 176.094 -0.019 0.000 1.051 45 V CA 4.246 66.550 62.300 0.006 0.000 1.036 45 V CB 0.403 32.244 31.823 0.031 0.000 0.654 45 V HN -0.340 7.861 8.190 0.017 0.000 0.451 46 L N -2.635 118.548 121.223 -0.066 0.000 2.027 46 L HA -0.334 3.943 4.340 -0.105 0.000 0.206 46 L C 2.202 179.044 176.870 -0.046 0.000 1.074 46 L CA 3.313 58.088 54.840 -0.108 0.000 0.745 46 L CB -1.738 40.188 42.059 -0.222 0.000 0.898 46 L HN -0.352 7.836 8.230 -0.069 0.000 0.433 47 R N -2.127 118.356 120.500 -0.029 0.000 2.115 47 R HA -0.222 4.118 4.340 -0.001 0.000 0.230 47 R C 2.133 178.433 176.300 -0.001 0.000 1.111 47 R CA 2.459 58.554 56.100 -0.008 0.000 0.976 47 R CB -0.836 29.460 30.300 -0.007 0.000 0.870 47 R HN -0.176 8.075 8.270 -0.032 0.000 0.445 48 A N -0.109 122.710 122.820 -0.002 0.000 1.872 48 A HA -0.174 4.148 4.320 0.003 0.000 0.214 48 A C 1.540 179.129 177.584 0.008 0.000 1.187 48 A CA 2.379 54.418 52.037 0.003 0.000 0.614 48 A CB -0.176 18.827 19.000 0.004 0.000 0.826 48 A HN 0.067 8.095 8.150 -0.006 0.118 0.442 49 Q N -3.217 116.588 119.800 0.007 0.000 2.436 49 Q HA -0.128 4.222 4.340 0.015 0.000 0.209 49 Q C 0.259 176.269 176.000 0.017 0.000 0.965 49 Q CA 0.186 55.996 55.803 0.012 0.000 0.910 49 Q CB 0.273 29.020 28.738 0.014 0.000 0.980 49 Q HN -0.294 7.977 8.270 0.002 0.000 0.491 50 A N -2.124 120.708 122.820 0.020 0.000 2.561 50 A HA -0.310 4.167 4.320 0.052 -0.126 0.234 50 A C 0.262 177.876 177.584 0.051 0.000 1.055 50 A CA 1.480 53.544 52.037 0.044 0.000 0.756 50 A CB -0.165 18.864 19.000 0.049 0.000 0.986 50 A HN -0.619 7.389 8.150 0.010 0.149 0.505 51 G N 2.261 111.106 108.800 0.076 0.000 2.481 51 G HA2 -0.153 4.018 3.960 0.083 0.000 0.200 51 G HA3 -0.153 3.838 3.960 0.051 0.000 0.200 51 G C -1.516 173.427 174.900 0.073 0.000 1.012 51 G CA -0.308 44.834 45.100 0.070 0.000 0.676 51 G HN 0.896 9.132 8.290 0.105 0.117 0.488 52 G N 0.314 109.150 108.800 0.059 0.000 2.353 52 G HA2 -0.204 3.887 3.960 0.048 0.000 0.424 52 G HA3 -0.204 3.792 3.960 0.060 0.000 0.424 52 G C -2.688 172.229 174.900 0.028 0.000 1.320 52 G CA -0.358 44.772 45.100 0.050 0.000 0.995 52 G HN -0.752 7.505 8.290 0.048 0.062 0.580 53 D N -1.586 118.824 120.400 0.017 0.000 2.705 53 D HA -0.367 4.263 4.640 -0.015 0.000 0.240 53 D C -1.236 175.060 176.300 -0.008 0.000 1.137 53 D CA 1.308 55.308 54.000 0.001 0.000 0.677 53 D CB -1.168 39.641 40.800 0.015 0.000 1.049 53 D HN 0.234 8.617 8.370 0.023 0.000 0.427 54 A N -3.763 119.043 122.820 -0.024 0.000 2.469 54 A HA 0.275 4.601 4.320 0.010 0.000 0.245 54 A C 1.241 178.812 177.584 -0.020 0.000 1.221 54 A CA 0.384 52.415 52.037 -0.010 0.000 0.946 54 A CB 1.294 20.289 19.000 -0.009 0.000 1.049 54 A HN -0.497 7.630 8.150 -0.038 0.000 0.529 55 T N 3.560 118.047 114.554 -0.112 0.000 2.624 55 T HA -0.500 3.703 4.350 -0.245 0.000 0.268 55 T C 1.238 175.891 174.700 -0.078 0.000 1.041 55 T CA 5.552 67.510 62.100 -0.236 0.000 1.159 55 T CB -0.680 67.903 68.868 -0.475 0.000 0.863 55 T HN -0.462 7.703 8.240 -0.126 0.000 0.434 56 A N -0.460 122.329 122.820 -0.053 0.000 1.940 56 A HA -0.383 3.941 4.320 0.007 0.000 0.219 56 A C 1.928 179.543 177.584 0.051 0.000 1.176 56 A CA 3.211 55.250 52.037 0.003 0.000 0.631 56 A CB -0.843 18.156 19.000 -0.002 0.000 0.814 56 A HN 0.549 8.655 8.150 -0.073 0.000 0.446 57 N N -1.407 117.334 118.700 0.069 0.000 2.080 57 N HA -0.321 4.463 4.740 0.072 0.000 0.189 57 N C 1.856 177.474 175.510 0.180 0.000 1.036 57 N CA 3.558 56.668 53.050 0.099 0.000 0.846 57 N CB 0.078 38.616 38.487 0.086 0.000 1.015 57 N HN -0.716 7.575 8.380 0.047 0.118 0.423 58 F N 1.169 121.143 119.950 0.040 0.000 2.065 58 F HA -0.424 4.228 4.527 0.208 0.000 0.298 58 F C 1.760 177.673 175.800 0.188 0.000 1.112 58 F CA 3.574 61.624 58.000 0.084 0.000 1.212 58 F CB 0.162 39.110 39.000 -0.087 0.000 0.975 58 F HN 0.574 8.929 8.300 0.270 0.108 0.476 59 E N -1.659 118.605 120.200 0.107 0.000 2.106 59 E HA -0.413 3.883 4.350 -0.091 0.000 0.192 59 E C 2.330 178.931 176.600 0.002 0.000 0.984 59 E CA 2.948 59.362 56.400 0.024 0.000 0.806 59 E CB -0.291 29.488 29.700 0.131 0.000 0.750 59 E HN 0.124 8.626 8.360 0.236 0.000 0.458 60 A N -0.693 122.146 122.820 0.031 0.000 1.908 60 A HA -0.222 4.102 4.320 0.006 0.000 0.218 60 A C 2.056 179.630 177.584 -0.016 0.000 1.181 60 A CA 2.768 54.813 52.037 0.013 0.000 0.627 60 A CB -0.398 18.617 19.000 0.026 0.000 0.818 60 A HN 0.126 8.127 8.150 0.060 0.185 0.445 61 V N -3.274 116.629 119.914 -0.019 0.000 2.515 61 V HA -0.350 3.708 4.120 -0.103 0.000 0.250 61 V C 1.922 177.916 176.094 -0.167 0.000 1.058 61 V CA 2.583 64.814 62.300 -0.115 0.000 1.064 61 V CB -0.013 31.692 31.823 -0.196 0.000 0.675 61 V HN -0.332 7.877 8.190 0.037 0.003 0.461 62 G N -3.961 104.765 108.800 -0.124 0.000 3.586 62 G HA2 -0.382 3.593 3.960 -0.099 0.000 0.212 62 G HA3 -0.382 3.512 3.960 -0.110 0.000 0.212 62 G C -1.011 173.806 174.900 -0.138 0.000 1.411 62 G CA -0.103 44.923 45.100 -0.124 0.000 0.898 62 G HN -0.825 7.266 8.290 -0.085 0.148 0.575 63 H N -1.697 117.218 119.070 -0.259 0.000 4.462 63 H HA -0.265 4.210 4.556 -0.135 0.000 0.253 63 H C -1.693 173.556 175.328 -0.132 0.000 0.554 63 H CA 0.615 56.529 56.048 -0.225 0.000 0.688 63 H CB 0.082 29.590 29.762 -0.424 0.000 1.017 63 H HN -0.406 7.635 8.280 -0.300 0.059 0.299 64 S N -0.755 114.983 115.700 0.063 0.000 2.758 64 S HA 0.344 4.820 4.470 0.011 0.000 0.292 64 S C 1.421 176.055 174.600 0.057 0.000 1.131 64 S CA -2.172 56.049 58.200 0.036 0.000 0.997 64 S CB 1.165 64.379 63.200 0.023 0.000 1.111 64 S HN 0.052 8.424 8.310 0.103 0.000 0.552 65 T N 2.694 117.271 114.554 0.039 0.000 2.684 65 T HA -0.417 3.958 4.350 0.041 0.000 0.267 65 T C 1.082 175.817 174.700 0.058 0.000 1.036 65 T CA 4.413 66.538 62.100 0.042 0.000 1.148 65 T CB -0.261 68.623 68.868 0.026 0.000 0.863 65 T HN 0.396 8.652 8.240 0.026 0.000 0.436 66 D N 1.568 122.003 120.400 0.059 0.000 2.106 66 D HA -0.273 4.399 4.640 0.053 0.000 0.191 66 D C 1.612 177.973 176.300 0.102 0.000 0.997 66 D CA 3.381 57.423 54.000 0.068 0.000 0.834 66 D CB -0.137 40.702 40.800 0.066 0.000 0.956 66 D HN 0.091 8.490 8.370 0.049 0.000 0.448 67 A N -0.926 121.979 122.820 0.142 0.000 1.865 67 A HA -0.209 4.251 4.320 0.234 0.000 0.217 67 A C 2.760 180.451 177.584 0.178 0.000 1.191 67 A CA 3.088 55.251 52.037 0.211 0.000 0.623 67 A CB -0.653 18.534 19.000 0.312 0.000 0.826 67 A HN 0.096 8.321 8.150 0.126 0.000 0.444 68 R N -1.946 118.643 120.500 0.150 0.000 2.117 68 R HA -0.348 4.103 4.340 0.185 0.000 0.243 68 R C 2.890 179.247 176.300 0.094 0.000 1.143 68 R CA 3.556 59.735 56.100 0.133 0.000 0.968 68 R CB -0.278 30.078 30.300 0.093 0.000 0.863 68 R HN 0.152 8.430 8.270 0.127 0.069 0.444 69 E N -0.699 119.546 120.200 0.075 0.000 2.076 69 E HA -0.178 4.201 4.350 0.049 0.000 0.190 69 E C 2.395 179.018 176.600 0.040 0.000 0.979 69 E CA 2.663 59.093 56.400 0.050 0.000 0.807 69 E CB 0.078 29.799 29.700 0.034 0.000 0.761 69 E HN -0.165 8.118 8.360 0.079 0.125 0.454 70 L N 0.631 121.883 121.223 0.049 0.000 1.970 70 L HA -0.361 3.941 4.340 -0.063 0.000 0.212 70 L C 1.995 178.897 176.870 0.054 0.000 1.071 70 L CA 2.750 57.599 54.840 0.015 0.000 0.751 70 L CB -0.685 41.423 42.059 0.081 0.000 0.889 70 L HN 0.397 8.496 8.230 0.074 0.175 0.432 71 S N -1.135 114.628 115.700 0.104 0.000 2.393 71 S HA -0.461 4.074 4.470 0.107 0.000 0.235 71 S C 2.391 177.181 174.600 0.317 0.000 1.061 71 S CA 3.849 62.093 58.200 0.074 0.000 1.129 71 S CB -0.716 62.315 63.200 -0.282 0.000 1.011 71 S HN 0.280 8.651 8.310 0.103 0.000 0.436 72 K N -0.495 120.034 120.400 0.215 0.000 2.074 72 K HA -0.330 4.126 4.320 0.227 0.000 0.209 72 K C 2.574 179.211 176.600 0.061 0.000 1.048 72 K CA 3.262 59.645 56.287 0.161 0.000 0.926 72 K CB -0.912 31.640 32.500 0.086 0.000 0.713 72 K HN -0.361 7.889 8.250 0.134 0.081 0.444 73 T N -0.218 114.324 114.554 -0.020 0.000 2.803 73 T HA -0.269 4.011 4.350 -0.116 0.000 0.269 73 T C 0.409 174.996 174.700 -0.188 0.000 1.052 73 T CA 2.898 64.908 62.100 -0.150 0.000 1.136 73 T CB 0.094 68.809 68.868 -0.255 0.000 0.864 73 T HN -0.128 7.993 8.240 -0.012 0.112 0.467 74 F N -2.859 117.063 119.950 -0.046 0.000 2.765 74 F HA -0.000 4.462 4.527 -0.107 0.000 0.302 74 F C -0.649 175.110 175.800 -0.067 0.000 1.111 74 F CA 0.187 58.149 58.000 -0.063 0.000 1.359 74 F CB 0.738 39.688 39.000 -0.083 0.000 1.097 74 F HN -0.625 7.586 8.300 0.140 0.174 0.577 75 I N 0.528 121.143 120.570 0.075 0.000 2.741 75 I HA -0.305 3.647 4.170 -0.598 -0.141 0.288 75 I C 0.484 176.472 176.117 -0.214 0.000 1.192 75 I CA 1.392 62.546 61.300 -0.245 0.000 1.426 75 I CB 0.468 38.336 38.000 -0.221 0.000 1.367 75 I HN -0.601 7.473 8.210 0.112 0.202 0.563 76 I N 2.415 122.788 120.570 -0.328 0.000 3.854 76 I HA 0.218 4.302 4.170 -0.144 0.000 0.312 76 I C -0.802 175.268 176.117 -0.077 0.000 1.273 76 I CA -0.559 60.598 61.300 -0.238 0.000 1.298 76 I CB 0.855 38.552 38.000 -0.506 0.000 1.071 76 I HN 0.476 8.386 8.210 -0.501 0.000 0.428 77 G N -1.029 107.690 108.800 -0.135 0.000 2.512 77 G HA2 -0.035 3.829 3.960 -0.160 0.000 0.181 77 G HA3 -0.035 3.884 3.960 -0.069 0.000 0.181 77 G C -2.846 171.998 174.900 -0.093 0.000 1.173 77 G CA 0.153 45.190 45.100 -0.106 0.000 0.988 77 G HN -0.944 7.177 8.290 -0.281 0.000 0.485 78 E N -1.994 118.230 120.200 0.040 0.000 2.433 78 E HA 0.204 4.592 4.350 0.062 0.000 0.273 78 E C -1.925 174.848 176.600 0.287 0.000 0.950 78 E CA -1.549 54.961 56.400 0.184 0.000 0.796 78 E CB 4.265 34.156 29.700 0.319 0.000 1.330 78 E HN -0.160 8.196 8.360 -0.006 0.000 0.455 79 L N 0.945 122.299 121.223 0.219 0.000 2.453 79 L HA -0.115 4.471 4.340 0.228 -0.109 0.272 79 L C -0.571 176.368 176.870 0.116 0.000 1.182 79 L CA 0.374 55.331 54.840 0.195 0.000 0.858 79 L CB 0.772 42.950 42.059 0.197 0.000 1.120 79 L HN 0.197 8.454 8.230 0.195 0.090 0.474 80 H N 7.558 126.651 119.070 0.039 0.000 3.064 80 H HA -0.042 4.466 4.556 -0.079 0.000 0.329 80 H C -0.521 174.677 175.328 -0.217 0.000 1.020 80 H CA 0.635 56.641 56.048 -0.071 0.000 1.402 80 H CB 1.479 31.250 29.762 0.015 0.000 1.379 80 H HN 0.166 8.551 8.280 0.307 0.080 0.594 81 P HA -0.054 4.114 4.420 -0.419 0.000 0.239 81 P C -0.801 176.332 177.300 -0.279 0.000 1.184 81 P CA 1.201 63.999 63.100 -0.503 0.000 0.760 81 P CB -0.066 31.276 31.700 -0.595 0.000 0.884 82 D N -3.551 116.779 120.400 -0.115 0.000 2.398 82 D HA 0.116 4.747 4.640 -0.014 0.000 0.210 82 D C -0.331 176.029 176.300 0.101 0.000 1.094 82 D CA 0.203 54.249 54.000 0.076 0.000 0.839 82 D CB 0.665 41.619 40.800 0.258 0.000 0.963 82 D HN -0.744 7.471 8.370 -0.116 0.085 0.506 83 D N 0.169 120.617 120.400 0.080 0.000 2.202 83 D HA -0.076 4.606 4.640 0.069 0.000 0.214 83 D C 0.664 176.971 176.300 0.010 0.000 0.967 83 D CA 1.226 55.263 54.000 0.062 0.000 0.871 83 D CB 1.177 42.034 40.800 0.096 0.000 1.020 83 D HN -0.373 7.863 8.370 0.047 0.163 0.474 84 R N 0.000 120.467 120.500 -0.055 0.000 2.786 84 R HA 0.000 4.301 4.340 -0.065 0.000 0.208 84 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 84 R CB 0.000 30.126 30.300 -0.289 0.000 0.687 84 R HN 0.000 8.224 8.270 -0.077 0.000 0.535