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 2jng_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRSEFASGNT YALYVRDTLQ PGMRVRMLDD YEEISAGDEG EFRQSNNGVP DATA SEQUENCE PVQVFWESTG RTYWVHWHML EILGFEE 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 4 M HA 0.000 4.421 4.480 -0.099 0.000 0.000 4 M C 0.000 176.168 176.300 -0.220 0.000 0.000 4 M CA 0.000 55.224 55.300 -0.127 0.000 0.000 4 M CB 0.000 32.540 32.600 -0.101 0.000 0.000 5 R N 1.341 121.665 120.500 -0.294 0.000 2.159 5 R HA -0.258 3.905 4.340 -0.294 0.000 0.237 5 R C 1.332 177.324 176.300 -0.513 0.000 1.131 5 R CA 2.368 58.232 56.100 -0.394 0.000 0.982 5 R CB -0.043 30.066 30.300 -0.319 0.000 0.868 5 R HN 0.353 8.476 8.270 -0.245 0.000 0.453 6 S N -2.357 113.000 115.700 -0.572 0.000 2.723 6 S HA -0.169 4.338 4.470 0.062 0.000 0.231 6 S C 0.170 174.745 174.600 -0.042 0.000 0.967 6 S CA 0.914 59.010 58.200 -0.173 0.000 0.958 6 S CB -0.550 62.627 63.200 -0.038 0.000 0.778 6 S HN -0.550 7.384 8.310 -0.584 0.025 0.537 7 E N 0.452 120.507 120.200 -0.241 0.000 2.273 7 E HA -0.333 3.925 4.350 -0.154 0.000 0.198 7 E C 0.463 176.934 176.600 -0.214 0.000 1.002 7 E CA 1.487 57.733 56.400 -0.256 0.000 0.828 7 E CB -0.048 29.432 29.700 -0.367 0.000 0.747 7 E HN -0.701 7.280 8.360 -0.340 0.176 0.491 8 F N -0.938 119.000 119.950 -0.020 0.000 2.628 8 F HA -0.260 4.264 4.527 -0.004 0.000 0.346 8 F C 0.584 176.387 175.800 0.005 0.000 1.188 8 F CA 0.716 58.718 58.000 0.004 0.000 1.376 8 F CB 0.221 39.243 39.000 0.038 0.000 1.104 8 F HN -0.907 7.177 8.300 -0.261 0.059 0.616 9 A N 2.254 125.196 122.820 0.203 0.000 1.892 9 A HA -0.300 4.059 4.320 0.066 0.000 0.218 9 A C 0.526 178.163 177.584 0.088 0.000 1.188 9 A CA 2.239 54.338 52.037 0.103 0.000 0.631 9 A CB 0.070 19.121 19.000 0.084 0.000 0.822 9 A HN 0.558 8.863 8.150 0.259 0.000 0.447 10 S N -3.348 112.417 115.700 0.109 0.000 2.526 10 S HA 0.026 4.527 4.470 0.051 0.000 0.220 10 S C 0.612 175.274 174.600 0.103 0.000 1.017 10 S CA 0.305 58.551 58.200 0.076 0.000 0.930 10 S CB 0.920 64.152 63.200 0.053 0.000 0.856 10 S HN -0.198 8.195 8.310 0.139 0.000 0.497 11 G N 1.432 110.349 108.800 0.195 0.000 2.179 11 G HA2 -0.402 3.906 3.960 0.442 0.000 0.260 11 G HA3 -0.402 3.689 3.960 0.219 0.000 0.260 11 G C 0.329 175.374 174.900 0.243 0.000 0.977 11 G CA 0.646 45.914 45.100 0.279 0.000 0.641 11 G HN 0.169 8.501 8.290 0.245 0.105 0.533 12 N N -0.407 118.361 118.700 0.114 0.000 2.309 12 N HA -0.122 4.676 4.740 0.097 0.000 0.182 12 N C 1.653 177.117 175.510 -0.076 0.000 1.018 12 N CA 2.313 55.390 53.050 0.045 0.000 0.876 12 N CB -0.796 37.700 38.487 0.015 0.000 0.972 12 N HN 0.470 8.820 8.380 0.099 0.089 0.434 13 T N 1.192 115.614 114.554 -0.220 0.000 2.867 13 T HA -0.287 3.849 4.350 -0.357 0.000 0.268 13 T C 1.348 175.735 174.700 -0.522 0.000 1.057 13 T CA 3.790 65.567 62.100 -0.538 0.000 1.136 13 T CB -0.314 67.905 68.868 -1.082 0.000 0.874 13 T HN 0.081 8.214 8.240 -0.153 0.015 0.466 14 Y N 2.909 122.973 120.300 -0.393 0.000 2.200 14 Y HA -0.419 4.177 4.550 0.076 0.000 0.290 14 Y C 0.568 176.515 175.900 0.078 0.000 1.137 14 Y CA 2.738 60.866 58.100 0.047 0.000 1.163 14 Y CB -0.550 38.127 38.460 0.361 0.000 0.988 14 Y HN -0.867 7.272 8.280 -0.028 0.124 0.518 15 A N -1.247 121.545 122.820 -0.045 0.000 1.940 15 A HA -0.370 3.813 4.320 -0.229 0.000 0.219 15 A C 1.958 179.188 177.584 -0.589 0.000 1.176 15 A CA 2.989 54.852 52.037 -0.290 0.000 0.631 15 A CB -1.138 17.784 19.000 -0.130 0.000 0.814 15 A HN -0.398 7.774 8.150 0.145 0.065 0.446 16 L N -0.910 120.092 121.223 -0.368 0.000 2.044 16 L HA -0.307 3.777 4.340 -0.427 0.000 0.205 16 L C 1.186 177.888 176.870 -0.281 0.000 1.075 16 L CA 2.944 57.579 54.840 -0.341 0.000 0.747 16 L CB -0.335 41.584 42.059 -0.233 0.000 0.903 16 L HN -0.477 7.461 8.230 -0.261 0.135 0.435 17 Y N -0.052 120.065 120.300 -0.305 0.000 2.070 17 Y HA -0.504 3.952 4.550 -0.156 0.000 0.280 17 Y C 1.775 177.542 175.900 -0.222 0.000 1.148 17 Y CA 3.911 61.893 58.100 -0.197 0.000 1.125 17 Y CB 0.076 38.491 38.460 -0.075 0.000 0.975 17 Y HN -0.013 8.109 8.280 -0.084 0.108 0.492 18 V N -3.416 116.313 119.914 -0.307 0.000 2.343 18 V HA -0.489 3.391 4.120 -0.400 0.000 0.247 18 V C 1.770 177.616 176.094 -0.414 0.000 1.051 18 V CA 3.718 65.806 62.300 -0.354 0.000 1.036 18 V CB -1.000 30.684 31.823 -0.232 0.000 0.654 18 V HN 0.132 8.204 8.190 -0.197 0.000 0.451 19 R N -0.072 120.049 120.500 -0.632 0.000 2.117 19 R HA -0.419 3.538 4.340 -0.639 0.000 0.243 19 R C 1.207 177.271 176.300 -0.394 0.000 1.143 19 R CA 3.205 58.889 56.100 -0.694 0.000 0.968 19 R CB -0.835 28.879 30.300 -0.978 0.000 0.863 19 R HN -0.405 7.434 8.270 -0.719 0.000 0.444 20 D N -4.398 115.784 120.400 -0.362 0.000 2.117 20 D HA -0.136 4.373 4.640 -0.218 0.000 0.198 20 D C 1.542 177.678 176.300 -0.273 0.000 0.982 20 D CA 2.453 56.291 54.000 -0.270 0.000 0.828 20 D CB 0.331 40.989 40.800 -0.238 0.000 0.967 20 D HN -0.609 7.506 8.370 -0.399 0.016 0.464 21 T N -0.935 113.416 114.554 -0.339 0.000 3.035 21 T HA -0.107 4.100 4.350 -0.239 0.000 0.259 21 T C -0.074 174.397 174.700 -0.382 0.000 1.078 21 T CA 2.173 64.090 62.100 -0.305 0.000 1.132 21 T CB 0.802 69.502 68.868 -0.279 0.000 0.900 21 T HN -0.784 7.127 8.240 -0.409 0.083 0.480 22 L N 2.903 123.859 121.223 -0.446 0.000 2.505 22 L HA -0.050 3.908 4.340 -0.637 0.000 0.279 22 L C -0.966 175.321 176.870 -0.973 0.000 1.211 22 L CA -0.154 54.249 54.840 -0.727 0.000 1.059 22 L CB -2.570 39.058 42.059 -0.719 0.000 1.340 22 L HN 0.137 8.020 8.230 -0.398 0.108 0.447 23 Q N 3.872 123.289 119.800 -0.638 0.000 2.215 23 Q HA 0.384 4.580 4.340 -0.240 0.000 0.256 23 Q C -2.354 173.570 176.000 -0.125 0.000 0.972 23 Q CA -2.902 52.700 55.803 -0.335 0.000 0.889 23 Q CB 1.446 30.069 28.738 -0.193 0.000 1.281 23 Q HN -0.273 7.678 8.270 -0.531 0.000 0.456 24 P HA -0.330 4.659 4.420 0.501 -0.268 0.255 24 P C 0.008 177.358 177.300 0.083 0.000 1.173 24 P CA 0.902 64.162 63.100 0.267 0.000 0.780 24 P CB -0.701 31.088 31.700 0.147 0.000 0.758 25 G N 3.262 112.112 108.800 0.082 0.000 2.336 25 G HA2 -0.282 3.682 3.960 0.007 0.000 0.194 25 G HA3 -0.282 3.661 3.960 -0.028 0.000 0.194 25 G C -0.753 174.124 174.900 -0.037 0.000 0.999 25 G CA -0.236 44.864 45.100 0.001 0.000 0.669 25 G HN 0.514 8.908 8.290 0.174 0.000 0.482 26 M N 2.827 122.384 119.600 -0.071 0.000 2.188 26 M HA 0.076 4.462 4.480 -0.157 0.000 0.354 26 M C -0.740 175.555 176.300 -0.008 0.000 1.342 26 M CA -1.241 53.984 55.300 -0.125 0.000 1.117 26 M CB -0.725 31.713 32.600 -0.271 0.000 1.670 26 M HN 0.062 8.258 8.290 -0.059 0.059 0.466 27 R N 4.998 125.500 120.500 0.002 0.000 2.539 27 R HA 0.077 4.531 4.340 0.036 -0.092 0.275 27 R C -0.904 175.433 176.300 0.062 0.000 1.077 27 R CA 0.732 56.855 56.100 0.039 0.000 1.097 27 R CB 1.199 31.531 30.300 0.053 0.000 1.018 27 R HN 0.592 8.852 8.270 -0.016 0.000 0.483 28 V N -2.817 117.138 119.914 0.069 0.000 3.040 28 V HA 0.980 5.323 4.120 0.146 -0.135 0.312 28 V C -2.370 173.863 176.094 0.231 0.000 1.115 28 V CA -3.250 59.127 62.300 0.127 0.000 0.998 28 V CB 4.144 36.020 31.823 0.088 0.000 1.042 28 V HN 1.022 9.118 8.190 0.038 0.117 0.433 29 R N 1.836 122.513 120.500 0.295 0.000 2.599 29 R HA 0.543 5.256 4.340 0.413 -0.124 0.295 29 R C -1.907 174.608 176.300 0.357 0.000 0.963 29 R CA -1.951 54.349 56.100 0.332 0.000 0.883 29 R CB 4.384 34.803 30.300 0.198 0.000 1.171 29 R HN 1.038 9.343 8.270 0.258 0.119 0.450 30 M N 6.437 126.184 119.600 0.246 0.000 2.220 30 M HA 0.019 4.592 4.480 0.154 0.000 0.343 30 M C -1.309 174.993 176.300 0.004 0.000 1.470 30 M CA -0.532 54.761 55.300 -0.012 0.000 1.161 30 M CB 0.091 32.349 32.600 -0.571 0.000 1.737 30 M HN 1.108 9.417 8.290 0.228 0.117 0.464 31 L N 8.350 129.610 121.223 0.061 0.000 2.307 31 L HA 0.131 4.500 4.340 0.048 0.000 0.211 31 L C -0.943 175.932 176.870 0.009 0.000 1.099 31 L CA 1.024 55.896 54.840 0.052 0.000 0.816 31 L CB 1.057 43.174 42.059 0.097 0.000 0.952 31 L HN 0.279 8.573 8.230 0.106 0.000 0.455 32 D N -3.257 117.134 120.400 -0.015 0.000 2.433 32 D HA 0.109 4.740 4.640 -0.014 0.000 0.236 32 D C -1.818 174.462 176.300 -0.033 0.000 1.026 32 D CA -1.159 52.827 54.000 -0.024 0.000 0.884 32 D CB 3.591 44.364 40.800 -0.045 0.000 1.384 32 D HN -0.728 7.635 8.370 -0.012 0.000 0.477 33 D N 1.690 122.082 120.400 -0.013 0.000 2.232 33 D HA -0.024 4.621 4.640 -0.079 -0.052 0.242 33 D C -1.607 174.742 176.300 0.082 0.000 1.093 33 D CA 0.040 54.027 54.000 -0.021 0.000 0.845 33 D CB 0.767 41.546 40.800 -0.035 0.000 1.124 33 D HN 0.091 8.459 8.370 -0.002 0.000 0.467 34 Y N 8.110 128.331 120.300 -0.132 0.000 2.313 34 Y HA 0.091 4.609 4.550 -0.054 0.000 0.320 34 Y C -1.534 174.287 175.900 -0.132 0.000 1.171 34 Y CA -0.073 57.977 58.100 -0.084 0.000 1.093 34 Y CB 2.006 40.455 38.460 -0.019 0.000 1.224 34 Y HN 0.319 8.566 8.280 -0.055 0.000 0.421 35 E N 4.250 124.139 120.200 -0.518 0.000 3.132 35 E HA -0.605 3.521 4.350 -0.374 0.000 0.362 35 E C 0.351 176.726 176.600 -0.375 0.000 1.473 35 E CA 2.007 58.097 56.400 -0.516 0.000 1.471 35 E CB -1.371 27.894 29.700 -0.726 0.000 1.727 35 E HN 0.386 8.557 8.360 -0.315 0.000 0.509 36 E N 1.272 121.215 120.200 -0.430 0.000 2.274 36 E HA -0.176 4.019 4.350 -0.259 0.000 0.194 36 E C 0.335 176.688 176.600 -0.411 0.000 0.996 36 E CA 1.066 57.250 56.400 -0.361 0.000 0.840 36 E CB 0.141 29.641 29.700 -0.334 0.000 0.772 36 E HN 0.120 8.176 8.360 -0.507 0.000 0.491 37 I N -1.153 119.085 120.570 -0.552 0.000 2.499 37 I HA 0.073 3.905 4.170 -0.563 0.000 0.296 37 I C -0.925 174.952 176.117 -0.399 0.000 0.992 37 I CA -2.052 58.897 61.300 -0.585 0.000 1.297 37 I CB 0.643 38.141 38.000 -0.837 0.000 1.410 37 I HN -0.585 7.200 8.210 -0.632 0.046 0.507 38 S N 5.021 120.496 115.700 -0.374 0.000 2.536 38 S HA 0.588 5.242 4.470 -0.196 -0.302 0.298 38 S C -0.306 174.152 174.600 -0.235 0.000 1.083 38 S CA -1.696 56.358 58.200 -0.244 0.000 0.995 38 S CB 3.042 66.132 63.200 -0.184 0.000 1.058 38 S HN 0.288 8.328 8.310 -0.450 0.000 0.488 39 A N 2.861 125.591 122.820 -0.149 0.000 2.524 39 A HA -0.424 3.943 4.320 -0.129 -0.125 0.250 39 A C 0.608 178.134 177.584 -0.096 0.000 1.078 39 A CA 1.295 53.265 52.037 -0.112 0.000 0.761 39 A CB -0.540 18.424 19.000 -0.061 0.000 1.012 39 A HN 0.107 8.348 8.150 -0.118 -0.162 0.500 40 G N 4.219 112.971 108.800 -0.079 0.000 2.218 40 G HA2 -0.396 3.560 3.960 -0.007 0.000 0.216 40 G HA3 -0.396 3.540 3.960 -0.040 0.000 0.216 40 G C -0.781 174.092 174.900 -0.044 0.000 0.994 40 G CA -0.527 44.548 45.100 -0.041 0.000 0.637 40 G HN 0.794 8.929 8.290 -0.081 0.106 0.505 41 D N 2.876 123.198 120.400 -0.131 0.000 2.443 41 D HA -0.082 4.525 4.640 -0.055 0.000 0.239 41 D C -1.259 175.102 176.300 0.102 0.000 1.136 41 D CA 0.892 54.823 54.000 -0.116 0.000 0.879 41 D CB 1.136 41.694 40.800 -0.403 0.000 1.195 41 D HN -0.458 7.719 8.370 -0.205 0.070 0.443 42 E N 1.651 121.993 120.200 0.236 0.000 2.256 42 E HA 0.666 5.396 4.350 0.438 -0.118 0.267 42 E C -0.825 175.995 176.600 0.366 0.000 0.892 42 E CA -1.026 55.573 56.400 0.331 0.000 0.775 42 E CB 4.030 33.834 29.700 0.173 0.000 1.207 42 E HN 0.088 8.545 8.360 0.162 0.000 0.420 43 G N 0.275 109.207 108.800 0.220 0.000 2.619 43 G HA2 0.546 4.495 3.960 0.018 0.000 0.305 43 G HA3 0.546 4.409 3.960 -0.341 -0.108 0.305 43 G C -3.064 171.771 174.900 -0.108 0.000 1.330 43 G CA 0.211 45.278 45.100 -0.055 0.000 0.789 43 G HN 0.727 9.142 8.290 0.209 0.000 0.487 44 E N -1.151 118.971 120.200 -0.131 0.000 2.256 44 E HA 0.505 4.849 4.350 -0.010 0.000 0.267 44 E C -2.207 174.340 176.600 -0.089 0.000 0.892 44 E CA -2.934 53.442 56.400 -0.040 0.000 0.775 44 E CB 4.580 34.303 29.700 0.039 0.000 1.207 44 E HN 0.451 8.713 8.360 -0.162 0.000 0.420 45 F N 5.363 125.219 119.950 -0.156 0.000 2.413 45 F HA 0.218 4.619 4.527 -0.210 0.000 0.359 45 F C -0.889 174.844 175.800 -0.112 0.000 1.122 45 F CA -0.184 57.726 58.000 -0.150 0.000 1.160 45 F CB 1.058 40.000 39.000 -0.097 0.000 1.146 45 F HN 0.647 9.040 8.300 0.156 0.000 0.514 46 R N 7.510 127.781 120.500 -0.383 0.000 2.074 46 R HA -0.019 4.264 4.340 -0.096 0.000 0.218 46 R C -0.000 176.128 176.300 -0.287 0.000 1.137 46 R CA 0.340 56.290 56.100 -0.249 0.000 0.998 46 R CB 1.033 31.183 30.300 -0.249 0.000 0.895 46 R HN 0.134 8.059 8.270 -0.576 0.000 0.442 47 Q N -5.737 113.686 119.800 -0.627 0.000 2.756 47 Q HA 0.222 4.492 4.340 -0.118 0.000 0.295 47 Q C -2.530 173.164 176.000 -0.510 0.000 0.903 47 Q CA -0.815 54.763 55.803 -0.376 0.000 0.768 47 Q CB 3.448 32.108 28.738 -0.131 0.000 1.472 47 Q HN -0.269 7.480 8.270 -0.869 0.000 0.416 48 S N -1.356 114.302 115.700 -0.070 0.000 2.651 48 S HA 0.272 4.688 4.470 -0.090 0.000 0.279 48 S C -0.970 173.725 174.600 0.159 0.000 1.148 48 S CA -1.762 56.484 58.200 0.078 0.000 0.837 48 S CB 3.041 66.553 63.200 0.519 0.000 1.138 48 S HN 0.092 8.459 8.310 0.094 0.000 0.478 49 N N 1.696 120.499 118.700 0.173 0.000 2.462 49 N HA 0.016 4.816 4.740 0.101 0.000 0.242 49 N C -0.755 174.880 175.510 0.208 0.000 1.010 49 N CA -0.128 53.004 53.050 0.137 0.000 0.939 49 N CB 0.721 39.238 38.487 0.050 0.000 1.127 49 N HN -0.122 8.352 8.380 0.158 0.000 0.509 50 N N 5.990 124.782 118.700 0.154 0.000 3.027 50 N HA -0.162 4.675 4.740 0.161 0.000 0.309 50 N C -0.344 175.204 175.510 0.064 0.000 1.222 50 N CA 0.091 53.212 53.050 0.119 0.000 1.187 50 N CB -1.649 36.882 38.487 0.073 0.000 1.458 50 N HN 0.674 9.124 8.380 0.116 0.000 0.535 51 G N 0.328 109.181 108.800 0.088 0.000 4.258 51 G HA2 -0.148 3.814 3.960 0.004 0.000 0.208 51 G HA3 -0.148 3.830 3.960 0.030 0.000 0.208 51 G C -1.416 173.531 174.900 0.077 0.000 0.777 51 G CA 0.348 45.475 45.100 0.045 0.000 0.836 51 G HN 0.428 8.736 8.290 0.163 0.080 0.499 52 V N -1.220 118.778 119.914 0.139 0.000 3.046 52 V HA 0.682 4.877 4.120 0.125 0.000 0.316 52 V C -1.523 174.748 176.094 0.295 0.000 1.104 52 V CA -4.363 58.025 62.300 0.147 0.000 1.006 52 V CB 0.700 32.557 31.823 0.057 0.000 1.058 52 V HN -0.470 7.816 8.190 0.160 0.000 0.440 53 P HA -0.023 4.788 4.420 0.650 0.000 0.216 53 P C -1.630 175.558 177.300 -0.186 0.000 1.153 53 P CA 1.962 65.201 63.100 0.232 0.000 0.858 53 P CB -1.919 29.872 31.700 0.152 0.000 0.789 54 P HA -0.081 4.246 4.420 -0.404 -0.149 0.260 54 P C -1.696 175.458 177.300 -0.243 0.000 1.185 54 P CA -0.376 62.543 63.100 -0.301 0.000 0.763 54 P CB -0.185 31.328 31.700 -0.311 0.000 0.776 55 V N 2.414 122.133 119.914 -0.326 0.000 2.656 55 V HA 0.278 4.238 4.120 -0.267 0.000 0.307 55 V C -2.442 173.509 176.094 -0.239 0.000 1.051 55 V CA -2.563 59.496 62.300 -0.403 0.000 0.893 55 V CB 3.961 35.226 31.823 -0.930 0.000 0.999 55 V HN -0.579 7.416 8.190 -0.324 0.000 0.426 56 Q N 8.703 128.317 119.800 -0.309 0.000 2.377 56 Q HA 0.283 4.406 4.340 -0.577 -0.129 0.249 56 Q C -1.696 173.970 176.000 -0.557 0.000 1.005 56 Q CA -1.094 54.442 55.803 -0.446 0.000 0.912 56 Q CB 0.351 28.890 28.738 -0.331 0.000 1.223 56 Q HN 0.418 8.471 8.270 -0.362 0.000 0.459 57 V N 7.256 126.864 119.914 -0.511 0.000 2.604 57 V HA 0.385 4.280 4.120 -0.551 -0.105 0.305 57 V C -2.228 173.519 176.094 -0.579 0.000 1.043 57 V CA -1.606 60.333 62.300 -0.602 0.000 0.888 57 V CB 3.717 35.067 31.823 -0.789 0.000 0.995 57 V HN 0.840 8.758 8.190 -0.454 0.000 0.429 58 F N 7.030 126.615 119.950 -0.610 0.000 2.391 58 F HA 0.310 4.638 4.527 -0.332 0.000 0.359 58 F C -1.932 173.602 175.800 -0.443 0.000 1.122 58 F CA -2.058 55.690 58.000 -0.419 0.000 1.120 58 F CB 2.298 41.148 39.000 -0.250 0.000 1.142 58 F HN 0.392 8.510 8.300 -0.304 0.000 0.483 59 W N 7.992 128.901 121.300 -0.651 0.000 2.331 59 W HA 0.056 4.544 4.660 -0.287 0.000 0.306 59 W C -0.141 175.945 176.519 -0.723 0.000 1.162 59 W CA -0.766 56.282 57.345 -0.495 0.000 1.232 59 W CB 0.666 29.943 29.460 -0.305 0.000 1.235 59 W HN 0.811 8.623 8.180 -0.613 0.000 0.479 60 E N 7.282 127.379 120.200 -0.172 0.000 2.046 60 E HA -0.356 3.850 4.350 -0.239 0.000 0.190 60 E C 0.844 177.402 176.600 -0.070 0.000 0.982 60 E CA 2.710 59.033 56.400 -0.128 0.000 0.800 60 E CB 0.189 29.916 29.700 0.044 0.000 0.756 60 E HN 0.345 8.619 8.360 0.036 0.107 0.449 61 S N -2.599 113.093 115.700 -0.014 0.000 2.402 61 S HA -0.195 4.270 4.470 -0.009 0.000 0.229 61 S C 1.546 176.114 174.600 -0.055 0.000 1.021 61 S CA 2.590 60.776 58.200 -0.023 0.000 0.974 61 S CB 0.159 63.347 63.200 -0.020 0.000 0.800 61 S HN -0.436 8.063 8.310 0.038 -0.167 0.484 62 T N -2.524 111.980 114.554 -0.083 0.000 2.814 62 T HA 0.006 4.306 4.350 -0.084 0.000 0.254 62 T C 1.226 175.866 174.700 -0.100 0.000 1.037 62 T CA 0.239 62.281 62.100 -0.097 0.000 1.143 62 T CB 0.908 69.703 68.868 -0.122 0.000 0.866 62 T HN -0.538 7.650 8.240 -0.069 0.011 0.431 63 G N 2.443 111.123 108.800 -0.200 0.000 2.131 63 G HA2 -0.333 3.436 3.960 -0.384 0.000 0.201 63 G HA3 -0.333 3.608 3.960 -0.033 0.000 0.201 63 G C -1.356 173.459 174.900 -0.142 0.000 1.000 63 G CA -0.383 44.598 45.100 -0.199 0.000 0.680 63 G HN 0.204 8.237 8.290 -0.261 0.100 0.514 64 R N -0.477 119.899 120.500 -0.206 0.000 2.637 64 R HA 0.385 4.753 4.340 0.048 0.000 0.291 64 R C -0.780 175.501 176.300 -0.031 0.000 0.963 64 R CA -2.632 53.446 56.100 -0.037 0.000 0.901 64 R CB 1.757 32.053 30.300 -0.007 0.000 1.160 64 R HN -0.767 7.354 8.270 -0.248 0.000 0.457 65 T N 4.973 119.573 114.554 0.076 0.000 2.856 65 T HA 0.435 4.934 4.350 -0.020 -0.160 0.292 65 T C -0.791 173.882 174.700 -0.045 0.000 0.980 65 T CA 0.211 62.313 62.100 0.004 0.000 1.091 65 T CB 0.512 69.351 68.868 -0.047 0.000 0.936 65 T HN 0.264 8.571 8.240 0.110 0.000 0.503 66 Y N 6.110 126.272 120.300 -0.231 0.000 2.534 66 Y HA 0.226 4.639 4.550 -0.227 0.000 0.345 66 Y C -2.184 173.590 175.900 -0.209 0.000 1.031 66 Y CA -1.042 56.980 58.100 -0.129 0.000 1.022 66 Y CB 4.240 42.840 38.460 0.234 0.000 1.292 66 Y HN 0.917 9.122 8.280 -0.126 0.000 0.459 67 W N 5.683 126.604 121.300 -0.633 0.000 2.387 67 W HA 0.529 5.194 4.660 -0.375 -0.230 0.310 67 W C -0.613 175.519 176.519 -0.645 0.000 1.181 67 W CA -0.079 56.937 57.345 -0.549 0.000 1.333 67 W CB 0.077 29.275 29.460 -0.437 0.000 1.286 67 W HN 0.111 7.848 8.180 -0.739 0.000 0.455 68 V N -0.764 119.100 119.914 -0.082 0.000 3.842 68 V HA 0.113 4.485 4.120 0.420 0.000 0.281 68 V C -1.736 174.296 176.094 -0.104 0.000 1.228 68 V CA -2.316 60.086 62.300 0.170 0.000 0.897 68 V CB 1.873 33.937 31.823 0.402 0.000 1.257 68 V HN 0.383 8.412 8.190 -0.109 0.095 0.451 69 H N -2.314 116.750 119.070 -0.010 0.000 2.759 69 H HA 0.380 4.863 4.556 -0.122 0.000 0.354 69 H C 1.294 176.630 175.328 0.012 0.000 1.074 69 H CA -0.805 55.225 56.048 -0.030 0.000 1.226 69 H CB 3.405 33.212 29.762 0.075 0.000 1.648 69 H HN -0.015 8.366 8.280 0.169 0.000 0.529 70 W N 4.506 125.975 121.300 0.282 0.000 2.318 70 W HA -0.420 4.336 4.660 0.159 0.000 0.313 70 W C 1.382 178.083 176.519 0.304 0.000 1.221 70 W CA 4.964 62.434 57.345 0.209 0.000 1.266 70 W CB 0.030 29.569 29.460 0.132 0.000 1.150 70 W HN 0.697 8.862 8.180 -0.025 0.000 0.496 71 H N -6.763 112.650 119.070 0.570 0.000 2.545 71 H HA -0.275 4.926 4.556 1.074 0.000 0.282 71 H C 0.306 175.915 175.328 0.469 0.000 1.020 71 H CA 1.276 57.701 56.048 0.629 0.000 1.243 71 H CB -0.474 29.531 29.762 0.405 0.000 1.377 71 H HN 0.168 8.943 8.280 0.843 0.011 0.581 72 M N -5.546 113.995 119.600 -0.100 0.000 2.405 72 M HA 0.328 4.764 4.480 -0.074 0.000 0.292 72 M C -1.555 174.836 176.300 0.152 0.000 1.111 72 M CA -0.399 54.840 55.300 -0.102 0.000 0.979 72 M CB 1.013 33.441 32.600 -0.287 0.000 1.426 72 M HN -0.651 7.466 8.290 -0.002 0.172 0.509 73 L N 1.308 122.704 121.223 0.289 0.000 2.275 73 L HA 0.434 4.974 4.340 0.334 0.000 0.288 73 L C -1.479 175.597 176.870 0.343 0.000 1.046 73 L CA -0.973 54.061 54.840 0.324 0.000 0.805 73 L CB 1.431 43.677 42.059 0.311 0.000 1.193 73 L HN -0.505 7.871 8.230 0.363 0.071 0.426 74 E N 4.326 124.702 120.200 0.293 0.000 2.156 74 E HA 0.381 4.911 4.350 0.300 0.000 0.279 74 E C -1.452 175.288 176.600 0.233 0.000 0.965 74 E CA -2.708 53.850 56.400 0.262 0.000 0.789 74 E CB 2.108 31.931 29.700 0.205 0.000 1.098 74 E HN 0.757 9.296 8.360 0.297 0.000 0.397 75 I N 6.853 127.558 120.570 0.227 0.000 2.416 75 I HA -0.050 4.212 4.170 0.153 0.000 0.288 75 I C -1.224 174.991 176.117 0.163 0.000 1.051 75 I CA 0.331 61.737 61.300 0.177 0.000 1.375 75 I CB 0.582 38.683 38.000 0.169 0.000 1.407 75 I HN 0.608 8.974 8.210 0.260 0.000 0.516 76 L N 7.452 128.756 121.223 0.134 0.000 3.288 76 L HA 0.287 4.712 4.340 0.142 0.000 0.293 76 L C -0.246 176.692 176.870 0.113 0.000 1.294 76 L CA -1.048 53.869 54.840 0.128 0.000 1.006 76 L CB 0.308 42.438 42.059 0.117 0.000 1.407 76 L HN 0.435 8.733 8.230 0.114 0.000 0.592 77 G N -0.671 108.190 108.800 0.100 0.000 2.611 77 G HA2 -0.071 3.942 3.960 -0.042 0.000 0.273 77 G HA3 -0.071 3.791 3.960 -0.163 0.000 0.273 77 G C 0.023 175.007 174.900 0.141 0.000 1.305 77 G CA -0.562 44.532 45.100 -0.010 0.000 1.010 77 G HN -0.742 7.554 8.290 0.123 0.068 0.509 78 F N -5.025 114.922 119.950 -0.004 0.000 3.074 78 F HA -0.363 4.159 4.527 -0.007 0.000 0.289 78 F C 0.589 176.395 175.800 0.010 0.000 0.863 78 F CA 1.298 59.298 58.000 -0.001 0.000 1.121 78 F CB -2.355 36.645 39.000 0.001 0.000 1.169 78 F HN -0.222 7.819 8.300 -0.432 0.000 0.570 79 E N -2.381 117.884 120.200 0.108 0.000 2.268 79 E HA -0.310 4.100 4.350 0.100 0.000 0.195 79 E C 0.478 177.121 176.600 0.071 0.000 0.995 79 E CA 1.040 57.491 56.400 0.085 0.000 0.836 79 E CB -0.086 29.646 29.700 0.053 0.000 0.763 79 E HN 0.224 8.584 8.360 0.041 0.024 0.491 80 E N 0.000 120.238 120.200 0.064 0.000 0.000 80 E HA 0.000 4.375 4.350 0.042 0.000 0.000 80 E CA 0.000 56.431 56.400 0.052 0.000 0.000 80 E CB 0.000 29.719 29.700 0.031 0.000 0.000 80 E HN 0.000 8.358 8.360 0.055 0.035 0.000