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 1gbr_1_A DATA FIRST_RESID -8 DATA SEQUENCE GSRRASVGSM EAIAKYDFKA TADDELSFKR GDILKVLNEE CDQNWYKAEL DATA SEQUENCE NGKDGFIPKN YIEMKPHPEF IVTD 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.000 -8 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 -8 G C 0.000 174.899 174.900 -0.002 0.000 0.000 -8 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 -7 S N 1.677 117.374 115.700 -0.004 0.000 2.540 -7 S HA 0.276 4.743 4.470 -0.006 0.000 0.275 -7 S C -1.258 173.336 174.600 -0.010 0.000 1.123 -7 S CA -0.049 58.147 58.200 -0.007 0.000 0.907 -7 S CB 1.178 64.374 63.200 -0.006 0.000 1.081 -7 S HN 0.054 8.361 8.310 -0.004 0.000 0.476 -6 R N 2.468 122.960 120.500 -0.014 0.000 2.343 -6 R HA 0.293 4.621 4.340 -0.020 0.000 0.320 -6 R C 0.033 176.318 176.300 -0.024 0.000 0.956 -6 R CA -0.224 55.863 56.100 -0.021 0.000 0.836 -6 R CB 0.755 31.038 30.300 -0.028 0.000 1.151 -6 R HN 0.278 8.540 8.270 -0.013 0.000 0.450 -5 R N 2.265 122.750 120.500 -0.025 0.000 2.727 -5 R HA 0.179 4.503 4.340 -0.026 0.000 0.410 -5 R C -0.736 175.546 176.300 -0.029 0.000 1.101 -5 R CA 0.095 56.181 56.100 -0.025 0.000 1.045 -5 R CB 0.666 30.955 30.300 -0.018 0.000 1.380 -5 R HN 0.438 8.693 8.270 -0.023 0.000 0.587 -4 A N -0.622 122.175 122.820 -0.039 0.000 2.663 -4 A HA 0.356 4.653 4.320 -0.038 0.000 0.273 -4 A C -0.445 177.102 177.584 -0.063 0.000 0.932 -4 A CA 0.137 52.148 52.037 -0.044 0.000 1.055 -4 A CB -0.150 18.827 19.000 -0.039 0.000 1.206 -4 A HN -0.001 8.123 8.150 -0.043 0.000 0.485 -3 S N 0.300 115.960 115.700 -0.067 0.000 2.650 -3 S HA -0.109 4.292 4.470 -0.115 0.000 0.182 -3 S C -0.571 173.985 174.600 -0.074 0.000 0.832 -3 S CA -0.032 58.114 58.200 -0.090 0.000 0.860 -3 S CB 0.404 63.548 63.200 -0.093 0.000 0.818 -3 S HN -0.235 8.042 8.310 -0.055 0.000 0.600 -2 V N 2.267 122.146 119.914 -0.059 0.000 5.406 -2 V HA -0.270 3.826 4.120 -0.040 0.000 0.323 -2 V C -0.020 176.043 176.094 -0.053 0.000 0.668 -2 V CA 0.482 62.754 62.300 -0.048 0.000 1.227 -2 V CB -0.318 31.480 31.823 -0.042 0.000 1.455 -2 V HN -0.156 8.001 8.190 -0.055 0.000 0.456 -1 G N 4.077 112.847 108.800 -0.050 0.000 2.623 -1 G HA2 0.044 3.979 3.960 -0.043 0.000 0.085 -1 G HA3 0.044 3.970 3.960 -0.058 0.000 0.085 -1 G C -1.620 173.254 174.900 -0.043 0.000 1.116 -1 G CA 0.272 45.342 45.100 -0.049 0.000 1.200 -1 G HN -0.019 8.243 8.290 -0.046 0.000 0.556 0 S N -1.649 114.026 115.700 -0.042 0.000 2.660 0 S HA 0.116 4.564 4.470 -0.037 0.000 0.264 0 S C -1.379 173.205 174.600 -0.026 0.000 1.131 0 S CA -0.258 57.920 58.200 -0.037 0.000 0.846 0 S CB 1.220 64.398 63.200 -0.038 0.000 1.151 0 S HN -0.137 8.147 8.310 -0.045 0.000 0.486 1 M N -0.129 119.450 119.600 -0.036 0.000 2.531 1 M HA 0.374 4.861 4.480 0.012 0.000 0.262 1 M C -0.956 175.317 176.300 -0.044 0.000 1.168 1 M CA -0.496 54.788 55.300 -0.028 0.000 0.926 1 M CB 2.006 34.574 32.600 -0.054 0.000 1.445 1 M HN 0.144 8.403 8.290 -0.052 0.000 0.531 2 E N -1.488 118.685 120.200 -0.045 0.000 2.404 2 E HA 0.813 5.313 4.350 -0.047 -0.178 0.264 2 E C -1.542 175.021 176.600 -0.062 0.000 0.946 2 E CA -2.329 54.043 56.400 -0.047 0.000 0.806 2 E CB 4.473 34.155 29.700 -0.029 0.000 1.334 2 E HN -0.253 8.082 8.360 -0.041 0.000 0.429 3 A N -0.202 122.589 122.820 -0.049 0.000 2.485 3 A HA 0.439 4.905 4.320 -0.025 -0.162 0.285 3 A C -2.246 175.312 177.584 -0.043 0.000 1.045 3 A CA -0.632 51.387 52.037 -0.030 0.000 0.792 3 A CB 2.923 21.927 19.000 0.006 0.000 1.307 3 A HN 0.364 8.487 8.150 -0.046 0.000 0.406 4 I N 2.695 123.244 120.570 -0.034 0.000 2.662 4 I HA -0.120 4.019 4.170 -0.050 0.000 0.285 4 I C -1.582 174.492 176.117 -0.072 0.000 1.161 4 I CA 0.298 61.568 61.300 -0.049 0.000 1.415 4 I CB 2.429 40.405 38.000 -0.040 0.000 1.385 4 I HN -0.381 7.816 8.210 -0.022 0.000 0.552 5 A N 8.549 131.304 122.820 -0.108 0.000 2.444 5 A HA 0.094 4.447 4.320 -0.216 -0.163 0.287 5 A C 0.104 177.683 177.584 -0.009 0.000 1.195 5 A CA -0.446 51.512 52.037 -0.132 0.000 0.858 5 A CB -0.370 18.539 19.000 -0.152 0.000 1.117 5 A HN 0.407 8.505 8.150 -0.087 0.000 0.521 6 K N 5.183 125.581 120.400 -0.004 0.000 2.283 6 K HA -0.235 3.896 4.320 -0.316 0.000 0.202 6 K C -0.295 175.906 176.600 -0.666 0.000 1.048 6 K CA 2.449 58.546 56.287 -0.317 0.000 0.948 6 K CB 0.441 32.773 32.500 -0.279 0.000 0.742 6 K HN 0.040 8.305 8.250 0.072 0.029 0.458 7 Y N -6.058 114.337 120.300 0.159 0.000 2.818 7 Y HA 0.146 4.738 4.550 0.070 0.000 0.322 7 Y C -0.993 175.142 175.900 0.392 0.000 1.323 7 Y CA -1.924 56.262 58.100 0.143 0.000 1.090 7 Y CB 2.175 40.548 38.460 -0.146 0.000 1.328 7 Y HN -0.921 7.623 8.280 0.489 0.030 0.482 8 D N -0.270 120.384 120.400 0.423 0.000 2.383 8 D HA -0.012 4.734 4.640 0.285 0.065 0.248 8 D C -1.157 175.221 176.300 0.131 0.000 1.170 8 D CA 1.098 55.251 54.000 0.254 0.000 0.977 8 D CB 1.662 42.536 40.800 0.124 0.000 1.120 8 D HN 0.059 8.638 8.370 0.348 0.000 0.481 9 F N -2.239 117.497 119.950 -0.358 0.000 3.174 9 F HA 0.101 4.434 4.527 -0.323 0.000 0.333 9 F C -2.739 172.688 175.800 -0.622 0.000 1.090 9 F CA -0.829 56.804 58.000 -0.611 0.000 0.853 9 F CB 2.179 40.527 39.000 -1.086 0.000 1.463 9 F HN 0.010 8.224 8.300 -0.143 0.000 0.451 10 K N -0.957 119.349 120.400 -0.157 0.000 2.499 10 K HA 0.448 4.643 4.320 -0.208 0.000 0.277 10 K C -2.472 174.004 176.600 -0.208 0.000 1.025 10 K CA -1.998 54.183 56.287 -0.177 0.000 0.900 10 K CB 4.096 36.568 32.500 -0.047 0.000 1.494 10 K HN 0.056 8.288 8.250 -0.030 0.000 0.442 11 A N -0.247 122.509 122.820 -0.106 0.000 2.366 11 A HA 0.234 4.566 4.320 -0.095 -0.069 0.272 11 A C -0.613 176.931 177.584 -0.066 0.000 1.135 11 A CA -0.099 51.892 52.037 -0.075 0.000 0.804 11 A CB 0.245 19.231 19.000 -0.023 0.000 1.064 11 A HN -0.014 8.094 8.150 -0.069 0.000 0.499 12 T N 1.264 115.773 114.554 -0.075 0.000 3.114 12 T HA -0.001 4.326 4.350 -0.037 0.000 0.240 12 T C 0.520 175.197 174.700 -0.039 0.000 0.983 12 T CA -0.614 61.455 62.100 -0.053 0.000 1.151 12 T CB 0.811 69.641 68.868 -0.064 0.000 0.974 12 T HN 0.158 8.611 8.240 -0.087 -0.265 0.442 13 A N 1.674 124.470 122.820 -0.041 0.000 2.366 13 A HA -0.010 4.291 4.320 -0.032 0.000 0.250 13 A C 1.193 178.775 177.584 -0.004 0.000 1.099 13 A CA -0.515 51.507 52.037 -0.024 0.000 0.794 13 A CB 1.124 20.113 19.000 -0.019 0.000 1.056 13 A HN -0.618 7.756 8.150 -0.054 -0.257 0.499 14 D N -1.828 118.573 120.400 0.000 0.000 2.309 14 D HA -0.213 4.424 4.640 -0.005 0.000 0.212 14 D C -0.252 176.050 176.300 0.004 0.000 0.968 14 D CA 2.083 56.083 54.000 0.001 0.000 0.882 14 D CB 0.069 40.869 40.800 0.000 0.000 0.918 14 D HN 0.234 8.602 8.370 -0.003 0.000 0.503 15 D N -2.044 118.372 120.400 0.027 0.000 2.720 15 D HA 0.146 4.761 4.640 -0.042 0.000 0.285 15 D C -1.760 174.542 176.300 0.002 0.000 1.359 15 D CA -0.795 53.202 54.000 -0.005 0.000 0.818 15 D CB 0.453 41.264 40.800 0.018 0.000 1.108 15 D HN -0.045 8.303 8.370 0.051 0.053 0.474 16 E N -0.117 120.102 120.200 0.032 0.000 2.267 16 E HA 0.091 4.592 4.350 0.141 -0.067 0.258 16 E C -1.558 175.060 176.600 0.029 0.000 1.074 16 E CA -0.867 55.571 56.400 0.064 0.000 0.915 16 E CB 2.383 32.102 29.700 0.033 0.000 1.186 16 E HN -0.583 7.655 8.360 0.016 0.133 0.439 17 L N 0.621 121.890 121.223 0.077 0.000 2.354 17 L HA 0.461 4.836 4.340 0.058 0.000 0.269 17 L C -1.303 175.643 176.870 0.126 0.000 1.005 17 L CA -1.223 53.679 54.840 0.103 0.000 0.819 17 L CB 3.400 45.546 42.059 0.145 0.000 1.311 17 L HN -0.118 8.187 8.230 0.125 0.000 0.423 18 S N 4.135 119.897 115.700 0.103 0.000 2.651 18 S HA 0.594 4.912 4.470 -0.154 0.059 0.291 18 S C -1.263 173.445 174.600 0.179 0.000 1.141 18 S CA -0.397 57.809 58.200 0.010 0.000 1.027 18 S CB 2.055 65.252 63.200 -0.006 0.000 1.043 18 S HN 0.022 8.389 8.310 0.095 0.000 0.530 19 F N -4.290 115.727 119.950 0.113 0.000 2.829 19 F HA 0.155 4.738 4.527 0.092 0.000 0.319 19 F C -3.151 172.742 175.800 0.156 0.000 1.153 19 F CA -0.600 57.473 58.000 0.121 0.000 0.912 19 F CB 0.867 39.943 39.000 0.127 0.000 1.292 19 F HN 0.065 8.118 8.300 -0.412 0.000 0.447 20 K N -2.678 117.961 120.400 0.400 0.000 2.354 20 K HA 0.368 5.012 4.320 0.189 -0.210 0.238 20 K C 0.078 176.904 176.600 0.377 0.000 1.068 20 K CA -2.484 53.971 56.287 0.280 0.000 0.925 20 K CB 3.139 35.736 32.500 0.161 0.000 1.286 20 K HN -0.114 8.579 8.250 0.404 -0.201 0.500 21 R N 1.285 121.928 120.500 0.238 0.000 2.357 21 R HA -0.455 4.084 4.340 0.211 -0.072 0.330 21 R C 0.598 176.951 176.300 0.089 0.000 1.102 21 R CA 1.480 57.677 56.100 0.161 0.000 0.974 21 R CB -1.378 28.971 30.300 0.080 0.000 1.002 21 R HN -0.116 8.522 8.270 0.179 -0.261 0.463 22 G N 7.030 115.878 108.800 0.080 0.000 2.205 22 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.180 22 G HA3 -0.309 3.668 3.960 0.028 0.000 0.180 22 G C -0.950 173.983 174.900 0.055 0.000 1.004 22 G CA -0.470 44.651 45.100 0.035 0.000 0.670 22 G HN 0.395 8.750 8.290 0.109 0.000 0.496 23 D N 2.682 123.147 120.400 0.108 0.000 2.453 23 D HA 0.165 4.853 4.640 0.080 0.000 0.223 23 D C -0.259 176.061 176.300 0.034 0.000 1.183 23 D CA -0.119 53.944 54.000 0.105 0.000 0.933 23 D CB -0.482 40.443 40.800 0.208 0.000 1.038 23 D HN -0.464 8.008 8.370 0.170 0.000 0.513 24 I N 1.634 122.207 120.570 0.005 0.000 2.618 24 I HA -0.269 4.017 4.170 -0.068 -0.158 0.284 24 I C -0.344 175.757 176.117 -0.027 0.000 1.146 24 I CA 0.678 61.959 61.300 -0.032 0.000 1.425 24 I CB 0.013 37.999 38.000 -0.023 0.000 1.383 24 I HN -0.492 7.728 8.210 0.016 0.000 0.562 25 L N 6.652 127.842 121.223 -0.056 0.000 2.376 25 L HA 0.309 4.648 4.340 -0.001 0.000 0.267 25 L C -0.859 175.996 176.870 -0.025 0.000 1.035 25 L CA -1.380 53.443 54.840 -0.029 0.000 0.800 25 L CB 1.777 43.809 42.059 -0.045 0.000 1.290 25 L HN 0.035 8.211 8.230 -0.090 0.000 0.462 26 K N 0.912 121.303 120.400 -0.015 0.000 2.347 26 K HA 0.255 4.714 4.320 -0.031 -0.157 0.262 26 K C -0.603 175.979 176.600 -0.030 0.000 1.052 26 K CA -1.393 54.879 56.287 -0.025 0.000 0.946 26 K CB 0.345 32.834 32.500 -0.020 0.000 1.220 26 K HN -0.132 8.061 8.250 -0.003 0.055 0.450 27 V N 7.234 127.115 119.914 -0.055 0.000 2.420 27 V HA -0.244 4.067 4.120 -0.030 -0.209 0.274 27 V C 0.512 176.573 176.094 -0.054 0.000 1.003 27 V CA 0.603 62.861 62.300 -0.070 0.000 1.092 27 V CB -1.841 29.870 31.823 -0.187 0.000 1.002 27 V HN 0.161 8.310 8.190 -0.068 0.000 0.473 28 L N 7.056 128.261 121.223 -0.030 0.000 2.270 28 L HA -0.015 4.306 4.340 -0.031 0.000 0.210 28 L C 0.448 177.308 176.870 -0.017 0.000 1.104 28 L CA 1.237 56.061 54.840 -0.027 0.000 0.804 28 L CB 0.359 42.400 42.059 -0.029 0.000 0.937 28 L HN -0.041 8.090 8.230 -0.018 0.089 0.450 29 N N -3.316 115.386 118.700 0.002 0.000 3.308 29 N HA 0.115 4.864 4.740 0.016 0.000 0.276 29 N C -2.634 172.931 175.510 0.092 0.000 1.533 29 N CA -0.233 52.837 53.050 0.034 0.000 0.878 29 N CB 3.140 41.652 38.487 0.042 0.000 1.566 29 N HN -0.637 7.749 8.380 0.009 0.000 0.546 30 E N -0.579 119.701 120.200 0.133 0.000 4.129 30 E HA 0.232 4.776 4.350 0.323 0.000 0.222 30 E C -1.261 175.475 176.600 0.227 0.000 1.179 30 E CA -0.990 55.547 56.400 0.227 0.000 1.334 30 E CB 0.406 30.221 29.700 0.191 0.000 1.202 30 E HN 0.309 8.732 8.360 0.105 0.000 0.428 31 E N 0.131 120.500 120.200 0.281 0.000 2.602 31 E HA 0.149 4.598 4.350 0.166 0.000 0.255 31 E C -0.854 175.865 176.600 0.197 0.000 1.268 31 E CA -0.358 56.197 56.400 0.258 0.000 1.007 31 E CB 0.774 30.676 29.700 0.337 0.000 1.208 31 E HN 0.129 8.682 8.360 0.322 0.000 0.584 32 C N -1.318 117.996 119.300 0.024 0.000 0.168 32 C HA -0.354 3.963 4.460 -0.238 0.000 0.017 32 C C -0.215 174.714 174.990 -0.102 0.000 0.171 32 C CA 0.401 59.282 59.018 -0.227 0.000 0.499 32 C CB -0.056 27.229 27.740 -0.759 0.000 3.212 32 C HN 0.149 8.415 8.230 0.060 0.000 1.118 33 D N 0.157 120.466 120.400 -0.153 0.000 2.351 33 D HA -0.161 4.461 4.640 -0.029 0.000 0.232 33 D C -0.439 175.900 176.300 0.066 0.000 1.275 33 D CA 1.431 55.414 54.000 -0.029 0.000 0.882 33 D CB 0.507 41.302 40.800 -0.008 0.000 1.221 33 D HN -0.143 8.050 8.370 -0.295 0.000 0.485 34 Q N -1.939 117.908 119.800 0.078 0.000 2.247 34 Q HA -0.098 4.312 4.340 0.118 0.000 0.205 34 Q C -1.217 174.827 176.000 0.073 0.000 0.896 34 Q CA 0.533 56.392 55.803 0.093 0.000 0.950 34 Q CB 0.244 29.026 28.738 0.073 0.000 1.054 34 Q HN 0.262 8.569 8.270 0.062 0.000 0.482 35 N N -2.683 116.084 118.700 0.112 0.000 2.445 35 N HA 0.080 4.757 4.740 -0.106 0.000 0.204 35 N C -1.114 174.313 175.510 -0.138 0.000 1.098 35 N CA 0.376 53.425 53.050 -0.001 0.000 0.859 35 N CB 0.749 39.289 38.487 0.089 0.000 1.249 35 N HN -0.275 8.124 8.380 0.198 0.100 0.462 36 W N -2.408 118.786 121.300 -0.176 0.000 2.433 36 W HA 0.451 5.185 4.660 -0.213 -0.202 0.315 36 W C -0.273 176.237 176.519 -0.015 0.000 1.087 36 W CA -0.873 56.388 57.345 -0.140 0.000 1.205 36 W CB 0.760 30.188 29.460 -0.054 0.000 1.288 36 W HN -0.763 7.706 8.180 0.482 0.000 0.504 37 Y N 1.128 121.612 120.300 0.307 0.000 2.436 37 Y HA 0.013 4.692 4.550 0.216 0.000 0.336 37 Y C -0.468 175.612 175.900 0.299 0.000 1.318 37 Y CA -1.553 56.689 58.100 0.236 0.000 1.493 37 Y CB 2.281 40.814 38.460 0.122 0.000 1.547 37 Y HN 0.197 8.520 8.280 0.072 0.000 0.549 38 K N -1.189 119.442 120.400 0.384 0.000 2.426 38 K HA 0.433 4.992 4.320 0.122 -0.166 0.254 38 K C -1.992 174.656 176.600 0.081 0.000 0.936 38 K CA -1.408 54.977 56.287 0.164 0.000 0.801 38 K CB 2.667 35.213 32.500 0.078 0.000 1.139 38 K HN -0.161 8.297 8.250 0.346 0.000 0.424 39 A N 4.713 127.557 122.820 0.039 0.000 2.534 39 A HA 0.776 5.336 4.320 -0.001 -0.240 0.300 39 A C -3.071 174.515 177.584 0.003 0.000 1.223 39 A CA -1.199 50.849 52.037 0.018 0.000 0.666 39 A CB 4.109 23.131 19.000 0.037 0.000 1.316 39 A HN 0.574 8.738 8.150 0.023 0.000 0.468 40 E N -1.529 118.674 120.200 0.005 0.000 2.321 40 E HA 0.352 4.813 4.350 0.015 -0.102 0.281 40 E C -1.851 174.760 176.600 0.019 0.000 0.910 40 E CA -0.775 55.630 56.400 0.008 0.000 0.770 40 E CB 3.823 33.517 29.700 -0.010 0.000 1.225 40 E HN -0.001 8.334 8.360 0.001 0.026 0.417 41 L N 6.336 127.581 121.223 0.037 0.000 2.287 41 L HA 0.230 4.592 4.340 0.036 0.000 0.280 41 L C 0.103 176.992 176.870 0.032 0.000 1.055 41 L CA -0.857 54.010 54.840 0.045 0.000 0.863 41 L CB 0.393 42.501 42.059 0.082 0.000 1.245 41 L HN 0.136 8.294 8.230 0.042 0.097 0.432 42 N N 2.119 120.831 118.700 0.020 0.000 2.644 42 N HA -0.289 4.454 4.740 0.006 0.000 0.248 42 N C -0.662 174.854 175.510 0.011 0.000 1.150 42 N CA 1.524 54.582 53.050 0.013 0.000 0.727 42 N CB -0.563 37.935 38.487 0.019 0.000 1.091 42 N HN 0.669 9.059 8.380 0.016 0.000 0.556 43 G N -6.650 102.155 108.800 0.009 0.000 3.611 43 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.217 43 G HA3 -0.154 3.810 3.960 0.007 0.000 0.217 43 G C -1.479 173.424 174.900 0.004 0.000 1.023 43 G CA -0.322 44.781 45.100 0.005 0.000 0.887 43 G HN -0.085 8.153 8.290 0.010 0.058 0.420 44 K N 1.639 122.047 120.400 0.013 0.000 2.127 44 K HA 0.093 4.414 4.320 0.002 0.000 0.240 44 K C -1.926 174.678 176.600 0.006 0.000 1.024 44 K CA -0.305 55.989 56.287 0.012 0.000 0.918 44 K CB 1.131 33.649 32.500 0.029 0.000 1.108 44 K HN -0.503 7.760 8.250 0.022 0.000 0.485 45 D N -4.311 116.086 120.400 -0.006 0.000 2.738 45 D HA 0.392 5.162 4.640 -0.001 -0.131 0.308 45 D C -1.484 174.779 176.300 -0.062 0.000 1.311 45 D CA -0.796 53.188 54.000 -0.026 0.000 0.799 45 D CB 3.119 43.889 40.800 -0.050 0.000 1.332 45 D HN -0.045 8.320 8.370 -0.007 0.000 0.441 46 G N -3.298 105.427 108.800 -0.125 0.000 2.347 46 G HA2 -0.112 3.555 3.960 -0.489 0.000 0.341 46 G HA3 -0.112 3.816 3.960 -0.176 -0.074 0.341 46 G C -1.756 173.027 174.900 -0.196 0.000 1.287 46 G CA -0.358 44.582 45.100 -0.267 0.000 0.984 46 G HN -0.144 8.078 8.290 -0.113 0.000 0.526 47 F N -0.278 119.722 119.950 0.083 0.000 2.496 47 F HA 0.611 5.486 4.527 0.170 -0.246 0.344 47 F C 0.421 176.362 175.800 0.234 0.000 1.155 47 F CA 1.117 59.205 58.000 0.146 0.000 1.302 47 F CB 1.056 40.095 39.000 0.065 0.000 1.159 47 F HN -0.502 7.503 8.300 -0.491 0.000 0.595 48 I N -8.131 112.767 120.570 0.546 0.000 2.644 48 I HA 0.573 5.011 4.170 0.447 0.000 0.291 48 I C -2.756 173.527 176.117 0.277 0.000 1.180 48 I CA -3.727 57.830 61.300 0.429 0.000 1.040 48 I CB 3.422 41.590 38.000 0.280 0.000 1.255 48 I HN 0.358 8.929 8.210 0.602 0.000 0.422 49 P HA 0.036 3.309 4.420 -1.911 0.000 0.270 49 P C -0.003 176.998 177.300 -0.499 0.000 1.242 49 P CA -0.713 61.650 63.100 -1.229 0.000 0.768 49 P CB -0.384 30.109 31.700 -2.011 0.000 0.820 50 K N 5.819 125.893 120.400 -0.544 0.000 2.360 50 K HA -0.445 3.715 4.320 -0.267 0.000 0.201 50 K C 1.625 178.137 176.600 -0.146 0.000 1.046 50 K CA 3.014 59.073 56.287 -0.380 0.000 0.940 50 K CB -0.314 31.792 32.500 -0.656 0.000 0.748 50 K HN -0.008 7.822 8.250 -0.699 0.000 0.465 51 N N -2.061 116.558 118.700 -0.135 0.000 2.289 51 N HA -0.241 4.483 4.740 -0.027 0.000 0.184 51 N C 0.472 176.093 175.510 0.186 0.000 1.016 51 N CA 3.059 56.117 53.050 0.014 0.000 0.872 51 N CB 0.131 38.620 38.487 0.003 0.000 0.973 51 N HN 0.005 8.139 8.380 -0.317 0.056 0.433 52 Y N -4.138 116.210 120.300 0.080 0.000 2.645 52 Y HA 0.086 4.956 4.550 0.533 0.000 0.307 52 Y C -1.117 174.906 175.900 0.206 0.000 1.151 52 Y CA -0.919 57.389 58.100 0.345 0.000 1.291 52 Y CB -1.142 37.685 38.460 0.612 0.000 1.135 52 Y HN -0.499 8.027 8.280 0.455 0.027 0.523 53 I N -4.942 115.748 120.570 0.200 0.000 3.229 53 I HA 0.659 5.134 4.170 0.027 -0.289 0.313 53 I C -1.859 174.302 176.117 0.074 0.000 1.317 53 I CA -1.863 59.475 61.300 0.064 0.000 0.940 53 I CB 4.714 42.714 38.000 0.001 0.000 1.315 53 I HN -0.460 7.677 8.210 0.176 0.179 0.484 54 E N -1.588 118.655 120.200 0.072 0.000 2.413 54 E HA 0.297 4.719 4.350 0.120 0.000 0.277 54 E C -2.353 174.306 176.600 0.098 0.000 0.958 54 E CA -1.821 54.632 56.400 0.088 0.000 0.779 54 E CB 4.960 34.681 29.700 0.034 0.000 1.278 54 E HN -0.092 8.296 8.360 0.046 0.000 0.456 55 M N 1.538 121.195 119.600 0.095 0.000 2.063 55 M HA 0.082 4.551 4.480 -0.018 0.000 0.348 55 M C -0.940 175.348 176.300 -0.021 0.000 1.180 55 M CA -0.171 55.136 55.300 0.012 0.000 1.059 55 M CB 0.746 33.333 32.600 -0.020 0.000 1.544 55 M HN 0.282 8.636 8.290 0.106 0.000 0.447 56 K N 7.583 127.960 120.400 -0.038 0.000 2.166 56 K HA 0.572 4.865 4.320 -0.044 0.000 0.245 56 K C -1.685 174.880 176.600 -0.059 0.000 0.967 56 K CA -3.349 52.910 56.287 -0.046 0.000 0.863 56 K CB 2.247 34.722 32.500 -0.043 0.000 1.107 56 K HN 0.078 8.206 8.250 -0.042 0.097 0.436 57 P HA 0.034 4.422 4.420 -0.053 0.000 0.307 57 P C -1.358 175.881 177.300 -0.102 0.000 1.306 57 P CA -0.590 62.443 63.100 -0.111 0.000 0.742 57 P CB 0.647 32.217 31.700 -0.216 0.000 1.349 58 H N -5.935 113.112 119.070 -0.038 0.000 2.723 58 H HA 0.253 4.781 4.556 -0.047 0.000 0.294 58 H C -1.312 173.995 175.328 -0.035 0.000 1.079 58 H CA -2.853 53.170 56.048 -0.043 0.000 1.411 58 H CB -1.224 28.509 29.762 -0.048 0.000 1.439 58 H HN -0.030 7.995 8.280 -0.424 0.000 0.474 59 P HA 0.089 4.468 4.420 -0.069 0.000 0.276 59 P C -0.849 176.472 177.300 0.034 0.000 1.244 59 P CA -0.984 62.103 63.100 -0.022 0.000 0.801 59 P CB 1.148 32.841 31.700 -0.011 0.000 1.006 60 E N 0.723 120.955 120.200 0.054 0.000 2.035 60 E HA 0.094 4.471 4.350 0.044 0.000 0.271 60 E C -0.269 176.445 176.600 0.191 0.000 0.953 60 E CA -0.473 55.986 56.400 0.099 0.000 0.777 60 E CB -0.648 29.135 29.700 0.139 0.000 1.104 60 E HN 0.077 8.461 8.360 0.041 0.000 0.408 61 F N 1.335 121.300 119.950 0.025 0.000 2.108 61 F HA -0.264 4.272 4.527 0.015 0.000 0.301 61 F C 0.098 175.904 175.800 0.010 0.000 0.189 61 F CA 0.887 58.896 58.000 0.015 0.000 0.866 61 F CB 0.028 39.035 39.000 0.012 0.000 3.903 61 F HN -0.287 7.883 8.300 -0.217 0.000 0.258 62 I N -4.868 115.865 120.570 0.272 0.000 4.032 62 I HA 0.087 4.318 4.170 0.103 0.000 0.313 62 I C -0.444 175.739 176.117 0.111 0.000 1.272 62 I CA 0.537 61.919 61.300 0.137 0.000 1.307 62 I CB 0.719 38.778 38.000 0.097 0.000 1.155 62 I HN -0.217 8.228 8.210 0.391 0.000 0.431 63 V N 4.596 124.583 119.914 0.123 0.000 2.434 63 V HA -0.166 3.977 4.120 0.037 0.000 0.281 63 V C 0.306 176.413 176.094 0.022 0.000 1.005 63 V CA 1.539 63.865 62.300 0.043 0.000 1.089 63 V CB -0.397 31.421 31.823 -0.009 0.000 0.978 63 V HN -0.192 8.118 8.190 0.200 0.000 0.474 64 T N 3.769 118.333 114.554 0.017 0.000 3.031 64 T HA -0.067 4.291 4.350 0.013 0.000 0.254 64 T C 0.471 175.167 174.700 -0.006 0.000 1.060 64 T CA -0.220 61.885 62.100 0.009 0.000 1.135 64 T CB 0.422 69.297 68.868 0.012 0.000 0.896 64 T HN 0.262 8.514 8.240 0.019 0.000 0.472 65 D N 0.000 120.395 120.400 -0.008 0.000 0.000 65 D HA 0.000 4.633 4.640 -0.011 0.000 0.000 65 D CA 0.000 53.992 54.000 -0.014 0.000 0.000 65 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 65 D HN 0.000 8.368 8.370 -0.003 0.000 0.000