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 2kaf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEEHFVETV SLAGSYRDWS YSGQRTELGV EFLKRGDKIV YHTLESPVEF DATA SEQUENCE HLDGEVLSLD KLKSLLS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.985 3.960 0.042 0.000 0.244 1 G C 0.000 174.955 174.900 0.091 0.000 0.946 1 G CA 0.000 45.132 45.100 0.054 0.000 0.502 2 S N 3.498 119.243 115.700 0.074 0.000 2.353 2 S HA -0.485 4.025 4.470 0.067 0.000 0.222 2 S C 1.945 176.665 174.600 0.199 0.000 1.035 2 S CA 3.339 61.597 58.200 0.097 0.000 1.025 2 S CB -0.220 63.016 63.200 0.060 0.000 0.902 2 S HN 0.322 8.661 8.310 0.048 0.000 0.440 3 E N -0.532 119.783 120.200 0.192 0.000 2.051 3 E HA -0.291 4.350 4.350 0.484 0.000 0.192 3 E C 2.167 178.955 176.600 0.314 0.000 0.991 3 E CA 3.112 59.711 56.400 0.332 0.000 0.799 3 E CB -0.825 28.977 29.700 0.171 0.000 0.748 3 E HN 0.451 8.884 8.360 0.122 0.000 0.449 4 E N -0.448 119.828 120.200 0.127 0.000 2.085 4 E HA -0.392 3.929 4.350 -0.048 0.000 0.194 4 E C 1.810 178.470 176.600 0.099 0.000 0.994 4 E CA 2.916 59.345 56.400 0.049 0.000 0.801 4 E CB -0.439 29.276 29.700 0.026 0.000 0.743 4 E HN 0.141 8.553 8.360 0.086 0.000 0.453 5 H N 0.000 119.115 119.070 0.074 0.000 2.457 5 H HA -0.239 4.331 4.556 0.022 0.000 0.294 5 H C 1.747 177.126 175.328 0.084 0.000 1.064 5 H CA 3.078 59.163 56.048 0.063 0.000 1.330 5 H CB 0.197 29.999 29.762 0.068 0.000 1.395 5 H HN 0.054 8.393 8.280 0.272 0.105 0.541 6 F N 1.479 121.536 119.950 0.177 0.000 2.113 6 F HA -0.144 4.458 4.527 0.125 0.000 0.297 6 F C 1.653 177.533 175.800 0.133 0.000 1.103 6 F CA 2.893 60.964 58.000 0.118 0.000 1.248 6 F CB 0.188 39.210 39.000 0.037 0.000 0.999 6 F HN -0.274 8.130 8.300 0.445 0.163 0.475 7 V N -0.644 119.288 119.914 0.030 0.000 2.287 7 V HA -0.572 3.554 4.120 0.010 0.000 0.248 7 V C 2.061 178.108 176.094 -0.078 0.000 1.053 7 V CA 4.279 66.491 62.300 -0.147 0.000 1.027 7 V CB -1.043 30.448 31.823 -0.552 0.000 0.646 7 V HN -0.593 7.604 8.190 0.138 0.076 0.447 8 E N -0.740 119.367 120.200 -0.155 0.000 2.038 8 E HA -0.384 3.869 4.350 -0.160 0.000 0.195 8 E C 2.237 178.661 176.600 -0.293 0.000 1.000 8 E CA 3.323 59.593 56.400 -0.216 0.000 0.803 8 E CB -0.216 29.325 29.700 -0.264 0.000 0.750 8 E HN 0.157 8.444 8.360 -0.123 0.000 0.448 9 T N -0.260 114.078 114.554 -0.360 0.000 2.746 9 T HA -0.299 3.877 4.350 -0.289 0.000 0.267 9 T C 2.346 176.877 174.700 -0.282 0.000 1.039 9 T CA 3.962 65.873 62.100 -0.316 0.000 1.142 9 T CB -0.371 68.344 68.868 -0.254 0.000 0.866 9 T HN -0.072 7.942 8.240 -0.377 0.000 0.444 10 V N 2.618 122.329 119.914 -0.337 0.000 2.427 10 V HA -0.305 3.706 4.120 -0.182 0.000 0.248 10 V C 2.149 177.991 176.094 -0.420 0.000 1.051 10 V CA 3.091 65.232 62.300 -0.265 0.000 1.048 10 V CB -1.532 30.143 31.823 -0.248 0.000 0.666 10 V HN -0.375 7.571 8.190 -0.406 0.000 0.456 11 S N 0.157 115.451 115.700 -0.677 0.000 2.383 11 S HA -0.323 2.863 4.470 -2.141 0.000 0.229 11 S C 2.160 176.444 174.600 -0.527 0.000 1.030 11 S CA 3.433 60.979 58.200 -1.091 0.000 1.002 11 S CB -0.159 62.596 63.200 -0.742 0.000 0.829 11 S HN -0.465 7.585 8.310 -0.434 0.000 0.467 12 L N -0.674 120.352 121.223 -0.328 0.000 2.109 12 L HA -0.175 4.053 4.340 -0.186 0.000 0.207 12 L C 1.475 178.249 176.870 -0.160 0.000 1.086 12 L CA 2.177 56.895 54.840 -0.204 0.000 0.760 12 L CB 0.029 41.993 42.059 -0.159 0.000 0.910 12 L HN -0.649 7.295 8.230 -0.323 0.093 0.437 13 A N -2.963 119.761 122.820 -0.160 0.000 2.067 13 A HA 0.018 4.289 4.320 -0.081 0.000 0.217 13 A C 0.920 178.453 177.584 -0.084 0.000 1.156 13 A CA 0.441 52.416 52.037 -0.102 0.000 0.683 13 A CB 0.466 19.418 19.000 -0.081 0.000 0.808 13 A HN -0.379 7.561 8.150 -0.200 0.090 0.455 14 G N -2.136 106.581 108.800 -0.138 0.000 2.180 14 G HA2 -0.443 3.455 3.960 -0.104 0.000 0.263 14 G HA3 -0.443 3.517 3.960 0.001 0.000 0.263 14 G C -0.904 174.045 174.900 0.080 0.000 0.989 14 G CA 0.221 45.297 45.100 -0.041 0.000 0.692 14 G HN 0.269 8.269 8.290 -0.255 0.137 0.526 15 S N -1.919 113.812 115.700 0.052 0.000 2.627 15 S HA 0.096 4.767 4.470 0.164 -0.102 0.268 15 S C -2.783 171.888 174.600 0.118 0.000 1.130 15 S CA 0.076 58.342 58.200 0.110 0.000 0.819 15 S CB 1.349 64.601 63.200 0.087 0.000 1.100 15 S HN -0.744 7.512 8.310 -0.020 0.041 0.465 16 Y N 1.886 122.193 120.300 0.012 0.000 2.441 16 Y HA 0.248 4.778 4.550 -0.034 0.000 0.334 16 Y C -0.682 175.287 175.900 0.114 0.000 1.061 16 Y CA -0.040 58.052 58.100 -0.014 0.000 1.032 16 Y CB 1.969 40.347 38.460 -0.138 0.000 1.266 16 Y HN -0.141 8.193 8.280 0.265 0.105 0.441 17 R N 4.438 124.799 120.500 -0.232 0.000 2.306 17 R HA -0.432 3.808 4.340 -0.167 0.000 0.154 17 R C -0.603 175.749 176.300 0.087 0.000 0.920 17 R CA 3.532 59.603 56.100 -0.049 0.000 1.435 17 R CB -1.296 29.084 30.300 0.132 0.000 0.519 17 R HN 0.625 8.516 8.270 -0.631 0.000 0.580 18 D N -2.593 117.951 120.400 0.241 0.000 2.516 18 D HA 0.142 4.816 4.640 0.057 0.000 0.241 18 D C -1.126 175.231 176.300 0.095 0.000 1.246 18 D CA -0.202 53.865 54.000 0.111 0.000 0.808 18 D CB 2.152 42.967 40.800 0.025 0.000 1.147 18 D HN -0.056 8.595 8.370 0.506 0.023 0.527 19 W N -1.743 119.578 121.300 0.034 0.000 2.260 19 W HA 0.124 4.866 4.660 0.011 -0.074 0.366 19 W C -1.047 175.484 176.519 0.019 0.000 1.315 19 W CA -0.532 56.827 57.345 0.023 0.000 1.458 19 W CB 1.253 30.724 29.460 0.019 0.000 1.255 19 W HN 0.056 8.476 8.180 0.595 0.117 0.671 20 S N -2.234 113.630 115.700 0.272 0.000 2.532 20 S HA 0.426 5.104 4.470 0.161 -0.112 0.299 20 S C -1.311 173.401 174.600 0.188 0.000 1.105 20 S CA -0.736 57.571 58.200 0.178 0.000 1.018 20 S CB 2.484 65.750 63.200 0.111 0.000 1.021 20 S HN 0.666 9.055 8.310 0.311 0.107 0.483 21 Y N 7.875 128.197 120.300 0.037 0.000 2.394 21 Y HA -0.126 4.543 4.550 -0.001 -0.119 0.351 21 Y C -0.575 175.362 175.900 0.062 0.000 1.272 21 Y CA 2.456 60.578 58.100 0.036 0.000 1.508 21 Y CB 0.867 39.354 38.460 0.044 0.000 1.369 21 Y HN 0.563 8.886 8.280 0.278 0.124 0.639 22 S N -0.120 115.331 115.700 -0.416 0.000 3.896 22 S HA 0.438 4.857 4.470 -0.085 0.000 0.190 22 S C -0.822 173.517 174.600 -0.434 0.000 1.171 22 S CA -1.017 57.015 58.200 -0.279 0.000 1.368 22 S CB 2.085 65.171 63.200 -0.190 0.000 1.688 22 S HN 0.019 7.745 8.310 -0.974 0.000 0.791 23 G N -0.824 107.757 108.800 -0.365 0.000 2.234 23 G HA2 -0.182 3.629 3.960 -0.248 0.000 0.153 23 G HA3 -0.182 3.710 3.960 -0.112 0.000 0.153 23 G C -1.378 173.460 174.900 -0.105 0.000 1.013 23 G CA -0.165 44.804 45.100 -0.220 0.000 0.712 23 G HN 0.220 8.213 8.290 -0.331 0.099 0.491 24 Q N 1.380 121.116 119.800 -0.108 0.000 2.348 24 Q HA -0.082 4.238 4.340 -0.034 0.000 0.251 24 Q C -0.173 175.791 176.000 -0.059 0.000 1.113 24 Q CA -1.897 53.870 55.803 -0.059 0.000 0.902 24 Q CB -0.184 28.528 28.738 -0.044 0.000 1.333 24 Q HN -0.198 7.984 8.270 -0.148 0.000 0.457 25 R N 6.492 126.966 120.500 -0.044 0.000 2.570 25 R HA -0.022 4.433 4.340 -0.049 -0.144 0.277 25 R C -0.353 175.957 176.300 0.016 0.000 1.039 25 R CA -0.271 55.811 56.100 -0.029 0.000 1.065 25 R CB -0.230 30.051 30.300 -0.032 0.000 0.964 25 R HN 0.158 8.407 8.270 -0.034 0.000 0.428 26 T N 1.843 116.430 114.554 0.055 0.000 2.669 26 T HA 0.364 4.741 4.350 0.045 0.000 0.283 26 T C 1.110 175.839 174.700 0.048 0.000 1.019 26 T CA -1.641 60.501 62.100 0.071 0.000 1.039 26 T CB 1.961 70.909 68.868 0.134 0.000 1.374 26 T HN 0.376 8.653 8.240 0.061 0.000 0.523 27 E N -1.315 118.903 120.200 0.031 0.000 2.171 27 E HA -0.227 4.125 4.350 0.002 0.000 0.197 27 E C 0.469 177.064 176.600 -0.008 0.000 0.997 27 E CA 2.422 58.825 56.400 0.004 0.000 0.810 27 E CB -0.240 29.455 29.700 -0.009 0.000 0.738 27 E HN 0.426 8.807 8.360 0.035 0.000 0.467 28 L N -2.024 119.191 121.223 -0.013 0.000 2.741 28 L HA 0.110 4.399 4.340 -0.084 0.000 0.237 28 L C -0.985 175.890 176.870 0.009 0.000 1.178 28 L CA -0.810 53.969 54.840 -0.102 0.000 0.973 28 L CB -0.041 41.822 42.059 -0.327 0.000 1.255 28 L HN -0.762 7.449 8.230 0.026 0.035 0.498 29 G N -3.070 105.788 108.800 0.096 0.000 2.250 29 G HA2 -0.173 3.798 3.960 0.018 0.000 0.196 29 G HA3 -0.173 3.942 3.960 0.152 -0.064 0.196 29 G C -3.076 171.846 174.900 0.036 0.000 1.308 29 G CA -0.542 44.611 45.100 0.089 0.000 1.207 29 G HN -0.780 7.469 8.290 0.064 0.079 0.505 30 V N 1.106 120.936 119.914 -0.139 0.000 2.604 30 V HA 0.472 4.674 4.120 -0.094 -0.139 0.305 30 V C -1.743 174.176 176.094 -0.291 0.000 1.043 30 V CA -3.547 58.606 62.300 -0.245 0.000 0.888 30 V CB 2.879 34.453 31.823 -0.415 0.000 0.995 30 V HN 0.337 8.356 8.190 -0.285 0.000 0.429 31 E N 7.118 127.130 120.200 -0.313 0.000 2.415 31 E HA -0.171 3.596 4.350 -0.971 0.000 0.260 31 E C -0.774 175.687 176.600 -0.233 0.000 1.016 31 E CA 2.064 58.175 56.400 -0.481 0.000 0.924 31 E CB 0.082 29.582 29.700 -0.334 0.000 0.961 31 E HN 0.269 8.395 8.360 -0.202 0.113 0.459 32 F N 6.053 125.803 119.950 -0.332 0.000 2.557 32 F HA 0.082 4.486 4.527 -0.205 0.000 0.203 32 F C -1.351 174.372 175.800 -0.128 0.000 1.189 32 F CA -0.330 57.586 58.000 -0.140 0.000 0.935 32 F CB 1.942 41.023 39.000 0.135 0.000 1.191 32 F HN 0.728 8.821 8.300 -0.181 0.098 0.665 33 L N 0.441 121.501 121.223 -0.273 0.000 2.313 33 L HA 0.226 4.722 4.340 -0.088 -0.210 0.282 33 L C -0.508 176.510 176.870 0.248 0.000 1.092 33 L CA -0.381 54.357 54.840 -0.169 0.000 0.831 33 L CB -0.621 41.110 42.059 -0.546 0.000 1.159 33 L HN -0.137 8.007 8.230 -0.143 0.000 0.442 34 K N 4.590 125.162 120.400 0.287 0.000 2.159 34 K HA 0.842 5.538 4.320 0.276 -0.211 0.266 34 K C -1.273 175.434 176.600 0.178 0.000 0.975 34 K CA -1.143 55.291 56.287 0.245 0.000 0.865 34 K CB 2.486 35.032 32.500 0.077 0.000 1.087 34 K HN 1.042 9.300 8.250 0.198 0.110 0.446 35 R N 4.804 125.186 120.500 -0.196 0.000 2.510 35 R HA 0.290 4.436 4.340 -0.324 0.000 0.287 35 R C -0.607 175.434 176.300 -0.432 0.000 1.084 35 R CA -0.722 55.037 56.100 -0.569 0.000 0.934 35 R CB 2.464 31.797 30.300 -1.611 0.000 1.201 35 R HN 0.463 8.644 8.270 -0.147 0.000 0.431 36 G N 8.439 117.084 108.800 -0.258 0.000 2.702 36 G HA2 -0.541 3.349 3.960 -0.117 0.000 0.342 36 G HA3 -0.541 3.316 3.960 -0.172 0.000 0.342 36 G C -0.322 174.514 174.900 -0.106 0.000 1.258 36 G CA 2.032 47.035 45.100 -0.161 0.000 0.990 36 G HN 0.659 8.812 8.290 -0.229 0.000 0.548 37 D N 2.753 123.102 120.400 -0.084 0.000 2.349 37 D HA -0.067 4.569 4.640 -0.007 0.000 0.215 37 D C -0.035 176.273 176.300 0.013 0.000 1.016 37 D CA 0.565 54.550 54.000 -0.024 0.000 0.870 37 D CB -0.189 40.605 40.800 -0.011 0.000 0.917 37 D HN 0.123 8.430 8.370 -0.106 0.000 0.524 38 K N 0.897 121.281 120.400 -0.026 0.000 2.248 38 K HA 0.274 4.689 4.320 0.158 0.000 0.281 38 K C -1.500 175.244 176.600 0.240 0.000 1.054 38 K CA -1.233 55.117 56.287 0.105 0.000 0.903 38 K CB 0.319 32.835 32.500 0.027 0.000 1.077 38 K HN 0.102 8.092 8.250 -0.142 0.174 0.474 39 I N 5.531 126.272 120.570 0.285 0.000 2.420 39 I HA 0.321 4.749 4.170 0.210 -0.132 0.282 39 I C -0.621 175.672 176.117 0.293 0.000 1.019 39 I CA -1.045 60.391 61.300 0.227 0.000 1.130 39 I CB 1.171 39.248 38.000 0.128 0.000 1.262 39 I HN 0.455 8.832 8.210 0.279 0.000 0.454 40 V N 7.921 127.980 119.914 0.241 0.000 2.686 40 V HA 0.164 4.663 4.120 0.351 -0.168 0.295 40 V C -0.764 175.439 176.094 0.182 0.000 1.055 40 V CA 0.143 62.590 62.300 0.245 0.000 1.050 40 V CB 0.656 32.512 31.823 0.056 0.000 0.984 40 V HN 0.875 9.100 8.190 0.236 0.107 0.482 41 Y N 3.946 124.392 120.300 0.244 0.000 2.567 41 Y HA 0.781 5.588 4.550 0.140 -0.173 0.333 41 Y C -0.134 175.809 175.900 0.073 0.000 1.106 41 Y CA -1.758 56.422 58.100 0.134 0.000 1.157 41 Y CB 3.967 42.497 38.460 0.116 0.000 1.277 41 Y HN 0.710 9.208 8.280 0.555 0.114 0.490 42 H N -3.650 115.397 119.070 -0.038 0.000 2.895 42 H HA 0.904 5.369 4.556 -0.489 -0.203 0.373 42 H C -0.075 175.077 175.328 -0.293 0.000 1.174 42 H CA -2.482 53.367 56.048 -0.332 0.000 1.144 42 H CB 3.470 32.940 29.762 -0.487 0.000 1.793 42 H HN 0.634 8.820 8.280 -0.157 0.000 0.551 43 T N -1.263 113.152 114.554 -0.231 0.000 2.899 43 T HA -0.008 4.278 4.350 -0.107 0.000 0.295 43 T C 0.570 175.243 174.700 -0.045 0.000 1.033 43 T CA -0.469 61.553 62.100 -0.129 0.000 1.084 43 T CB 0.916 69.726 68.868 -0.097 0.000 0.979 43 T HN -0.227 7.801 8.240 -0.353 0.000 0.532 44 L N 1.319 122.507 121.223 -0.058 0.000 2.056 44 L HA -0.119 4.231 4.340 0.017 0.000 0.207 44 L C 0.160 177.024 176.870 -0.010 0.000 1.078 44 L CA 2.677 57.506 54.840 -0.019 0.000 0.749 44 L CB -0.119 41.922 42.059 -0.030 0.000 0.901 44 L HN 0.314 8.504 8.230 -0.067 0.000 0.433 45 E N -2.933 117.249 120.200 -0.029 0.000 2.267 45 E HA 0.209 4.544 4.350 -0.025 0.000 0.258 45 E C -1.154 175.412 176.600 -0.056 0.000 1.074 45 E CA -1.652 54.729 56.400 -0.032 0.000 0.915 45 E CB 1.900 31.586 29.700 -0.024 0.000 1.186 45 E HN -0.491 7.850 8.360 -0.033 0.000 0.439 46 S N 0.311 115.982 115.700 -0.049 0.000 2.651 46 S HA 0.282 4.791 4.470 -0.091 -0.093 0.291 46 S C -1.242 173.329 174.600 -0.048 0.000 1.141 46 S CA -2.004 56.161 58.200 -0.059 0.000 1.027 46 S CB 0.164 63.340 63.200 -0.039 0.000 1.043 46 S HN 0.156 8.446 8.310 -0.034 0.000 0.530 47 P HA 0.031 4.409 4.420 -0.071 0.000 0.269 47 P C -1.678 175.529 177.300 -0.154 0.000 1.209 47 P CA -0.394 62.659 63.100 -0.079 0.000 0.776 47 P CB 0.645 32.315 31.700 -0.051 0.000 0.876 48 V N 2.466 122.226 119.914 -0.256 0.000 2.397 48 V HA -0.080 3.987 4.120 -0.339 -0.150 0.262 48 V C 0.110 175.774 176.094 -0.717 0.000 1.047 48 V CA 0.214 62.222 62.300 -0.487 0.000 1.003 48 V CB -0.184 31.278 31.823 -0.602 0.000 1.037 48 V HN 0.254 8.320 8.190 -0.207 0.000 0.480 49 E N 9.004 128.937 120.200 -0.445 0.000 2.166 49 E HA 0.007 4.225 4.350 -0.219 0.000 0.279 49 E C -0.937 175.338 176.600 -0.541 0.000 1.095 49 E CA -0.833 55.389 56.400 -0.296 0.000 0.888 49 E CB 0.346 30.062 29.700 0.027 0.000 1.041 49 E HN 0.048 8.220 8.360 -0.313 0.000 0.414 50 F N 3.902 123.796 119.950 -0.094 0.000 2.429 50 F HA 0.185 4.801 4.527 -0.142 -0.174 0.348 50 F C 0.442 176.232 175.800 -0.017 0.000 1.109 50 F CA 0.093 58.039 58.000 -0.090 0.000 1.232 50 F CB 0.878 39.885 39.000 0.012 0.000 1.157 50 F HN 0.177 8.390 8.300 -0.145 0.000 0.564 51 H N -0.710 118.553 119.070 0.322 0.000 2.797 51 H HA 0.793 5.624 4.556 0.176 -0.170 0.372 51 H C -1.215 174.275 175.328 0.270 0.000 1.168 51 H CA -2.150 54.035 56.048 0.229 0.000 1.163 51 H CB 3.680 33.532 29.762 0.149 0.000 1.778 51 H HN 0.824 9.089 8.280 0.151 0.106 0.551 52 L N 0.235 121.662 121.223 0.339 0.000 2.516 52 L HA 0.422 5.150 4.340 0.379 -0.161 0.267 52 L C -0.984 176.024 176.870 0.229 0.000 0.957 52 L CA -0.697 54.322 54.840 0.299 0.000 0.860 52 L CB 3.354 45.555 42.059 0.238 0.000 1.265 52 L HN 0.640 8.930 8.230 0.293 0.116 0.403 53 D N 6.277 126.814 120.400 0.229 0.000 2.462 53 D HA -0.319 4.415 4.640 0.158 0.000 0.172 53 D C 0.023 176.370 176.300 0.078 0.000 1.218 53 D CA 2.283 56.373 54.000 0.149 0.000 1.131 53 D CB -0.181 40.699 40.800 0.133 0.000 1.155 53 D HN 0.597 9.152 8.370 0.308 0.000 0.443 54 G N -3.439 105.400 108.800 0.066 0.000 3.272 54 G HA2 -0.257 3.669 3.960 -0.057 0.000 0.219 54 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.219 54 G C -1.111 173.794 174.900 0.008 0.000 0.952 54 G CA -0.280 44.820 45.100 -0.001 0.000 0.833 54 G HN -0.306 7.887 8.290 0.116 0.167 0.608 55 E N 2.842 123.081 120.200 0.065 0.000 2.105 55 E HA 0.214 4.588 4.350 0.041 0.000 0.285 55 E C -0.497 176.179 176.600 0.126 0.000 1.055 55 E CA -1.344 55.100 56.400 0.073 0.000 0.843 55 E CB 0.763 30.512 29.700 0.081 0.000 1.067 55 E HN 0.032 8.346 8.360 0.100 0.106 0.398 56 V N 5.854 125.828 119.914 0.101 0.000 2.540 56 V HA -0.200 4.301 4.120 0.380 -0.153 0.297 56 V C 0.132 176.324 176.094 0.163 0.000 1.024 56 V CA 1.231 63.652 62.300 0.202 0.000 1.105 56 V CB -0.375 31.531 31.823 0.139 0.000 0.938 56 V HN 0.393 8.607 8.190 0.040 0.000 0.482 57 L N 7.394 128.737 121.223 0.202 0.000 2.397 57 L HA 0.319 4.717 4.340 0.097 0.000 0.266 57 L C -0.518 176.442 176.870 0.150 0.000 1.040 57 L CA -1.184 53.741 54.840 0.142 0.000 0.800 57 L CB 1.199 43.328 42.059 0.118 0.000 1.324 57 L HN 0.700 8.982 8.230 0.280 0.115 0.469 58 S N -3.190 112.566 115.700 0.093 0.000 2.677 58 S HA 0.264 4.833 4.470 0.166 0.000 0.304 58 S C 0.669 175.282 174.600 0.021 0.000 1.108 58 S CA -1.120 57.137 58.200 0.095 0.000 0.944 58 S CB 1.928 65.155 63.200 0.045 0.000 1.127 58 S HN -0.166 8.169 8.310 0.041 0.000 0.511 59 L N 2.467 123.704 121.223 0.024 0.000 2.056 59 L HA -0.122 3.972 4.340 -0.411 0.000 0.207 59 L C 0.946 177.625 176.870 -0.318 0.000 1.078 59 L CA 2.858 57.591 54.840 -0.178 0.000 0.749 59 L CB -0.352 41.698 42.059 -0.015 0.000 0.901 59 L HN 0.512 8.789 8.230 0.078 0.000 0.433 60 D N -1.763 118.539 120.400 -0.163 0.000 2.149 60 D HA -0.163 4.375 4.640 -0.169 0.000 0.201 60 D C 2.734 178.946 176.300 -0.147 0.000 0.972 60 D CA 3.186 57.100 54.000 -0.142 0.000 0.835 60 D CB -0.596 40.163 40.800 -0.069 0.000 0.966 60 D HN 0.204 8.522 8.370 -0.087 0.000 0.476 61 K N -0.190 120.138 120.400 -0.120 0.000 2.002 61 K HA -0.280 3.999 4.320 -0.069 0.000 0.209 61 K C 2.274 178.774 176.600 -0.166 0.000 1.048 61 K CA 2.778 59.007 56.287 -0.098 0.000 0.930 61 K CB -0.154 32.316 32.500 -0.050 0.000 0.714 61 K HN -0.390 7.802 8.250 -0.097 0.000 0.438 62 L N -0.977 120.082 121.223 -0.274 0.000 1.997 62 L HA -0.467 3.698 4.340 -0.291 0.000 0.216 62 L C 1.239 177.836 176.870 -0.455 0.000 1.074 62 L CA 3.411 58.000 54.840 -0.419 0.000 0.763 62 L CB -0.307 41.326 42.059 -0.711 0.000 0.890 62 L HN 0.234 8.203 8.230 -0.258 0.107 0.434 63 K N -2.667 117.428 120.400 -0.508 0.000 2.044 63 K HA -0.487 3.576 4.320 -0.429 0.000 0.210 63 K C 2.639 179.205 176.600 -0.056 0.000 1.049 63 K CA 3.584 59.694 56.287 -0.295 0.000 0.927 63 K CB -0.712 31.694 32.500 -0.156 0.000 0.713 63 K HN -0.587 7.293 8.250 -0.617 0.000 0.443 64 S N -1.051 114.611 115.700 -0.063 0.000 2.382 64 S HA -0.217 4.273 4.470 0.034 0.000 0.228 64 S C 2.089 176.703 174.600 0.024 0.000 1.027 64 S CA 2.662 60.861 58.200 -0.001 0.000 0.991 64 S CB -0.483 62.708 63.200 -0.014 0.000 0.823 64 S HN -0.582 7.568 8.310 -0.121 0.088 0.469 65 L N -0.826 120.388 121.223 -0.015 0.000 2.156 65 L HA -0.189 4.196 4.340 0.075 0.000 0.208 65 L C 1.541 178.479 176.870 0.114 0.000 1.095 65 L CA 2.405 57.267 54.840 0.037 0.000 0.770 65 L CB 0.119 42.175 42.059 -0.005 0.000 0.914 65 L HN -0.108 7.973 8.230 -0.080 0.101 0.439 66 L N -3.901 117.325 121.223 0.006 0.000 2.376 66 L HA -0.144 4.280 4.340 0.139 0.000 0.219 66 L C 1.170 178.306 176.870 0.444 0.000 1.133 66 L CA 1.278 56.158 54.840 0.067 0.000 0.816 66 L CB -0.190 41.669 42.059 -0.333 0.000 0.933 66 L HN -0.115 7.957 8.230 -0.107 0.094 0.449 67 S N 0.000 115.866 115.700 0.277 0.000 2.498 67 S HA 0.000 4.609 4.470 0.232 0.000 0.327 67 S CA 0.000 58.335 58.200 0.225 0.000 1.107 67 S CB 0.000 63.282 63.200 0.136 0.000 0.593 67 S HN 0.000 8.281 8.310 0.185 0.140 0.517