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 2a63_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVQQSAI NKWIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPDPS NKKTTA 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 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 1.199 121.400 120.200 0.001 0.000 2.428 2 E HA -0.014 4.340 4.350 0.006 0.000 0.257 2 E C -0.319 176.292 176.600 0.018 0.000 1.197 2 E CA 0.048 56.449 56.400 0.002 0.000 0.974 2 E CB 0.679 30.367 29.700 -0.020 0.000 0.976 2 E HN 0.098 8.453 8.360 -0.009 0.000 0.463 3 Q N -0.393 119.417 119.800 0.018 0.000 2.286 3 Q HA 0.060 4.432 4.340 0.055 0.000 0.281 3 Q C -0.979 175.036 176.000 0.025 0.000 0.897 3 Q CA -0.444 55.378 55.803 0.031 0.000 1.023 3 Q CB -0.099 28.649 28.738 0.018 0.000 1.151 3 Q HN 0.244 8.520 8.270 0.010 0.000 0.445 4 R N -1.504 119.021 120.500 0.041 0.000 2.522 4 R HA 0.229 4.736 4.340 0.034 -0.147 0.290 4 R C -1.071 175.385 176.300 0.260 0.000 1.216 4 R CA -1.257 54.894 56.100 0.084 0.000 1.250 4 R CB -0.875 29.428 30.300 0.004 0.000 1.143 4 R HN -0.178 8.016 8.270 0.030 0.094 0.553 5 I N 5.817 126.528 120.570 0.235 0.000 2.945 5 I HA 0.153 4.495 4.170 0.288 0.000 0.292 5 I C -0.154 176.088 176.117 0.208 0.000 1.093 5 I CA -0.830 60.638 61.300 0.279 0.000 1.336 5 I CB 1.464 39.670 38.000 0.343 0.000 1.435 5 I HN -0.427 7.876 8.210 0.154 0.000 0.593 6 T N -0.930 113.673 114.554 0.081 0.000 2.909 6 T HA 0.219 4.343 4.350 -0.657 -0.168 0.289 6 T C 1.197 175.848 174.700 -0.081 0.000 1.005 6 T CA -1.394 60.565 62.100 -0.235 0.000 1.084 6 T CB 1.608 70.349 68.868 -0.212 0.000 0.975 6 T HN 0.075 8.405 8.240 0.150 0.000 0.509 7 L N 3.925 125.048 121.223 -0.167 0.000 2.127 7 L HA -0.352 4.002 4.340 0.023 0.000 0.211 7 L C 1.416 178.325 176.870 0.065 0.000 1.089 7 L CA 3.548 58.377 54.840 -0.019 0.000 0.757 7 L CB -0.085 41.957 42.059 -0.028 0.000 0.899 7 L HN 0.338 8.361 8.230 -0.345 0.000 0.434 8 K N -2.353 118.057 120.400 0.017 0.000 2.007 8 K HA -0.343 4.013 4.320 0.060 0.000 0.206 8 K C 1.559 178.201 176.600 0.070 0.000 1.047 8 K CA 3.693 60.006 56.287 0.043 0.000 0.937 8 K CB -0.682 31.826 32.500 0.012 0.000 0.718 8 K HN 0.023 8.217 8.250 -0.054 0.023 0.438 9 D N -0.134 120.309 120.400 0.071 0.000 2.087 9 D HA -0.293 4.367 4.640 0.033 0.000 0.192 9 D C 2.403 178.784 176.300 0.135 0.000 0.993 9 D CA 3.261 57.308 54.000 0.078 0.000 0.828 9 D CB -0.505 40.347 40.800 0.086 0.000 0.968 9 D HN -0.679 7.718 8.370 0.046 0.000 0.448 10 Y N 0.261 120.648 120.300 0.144 0.000 2.165 10 Y HA -0.492 4.407 4.550 0.582 0.000 0.286 10 Y C 1.656 177.715 175.900 0.266 0.000 1.155 10 Y CA 3.619 61.920 58.100 0.335 0.000 1.164 10 Y CB -0.071 38.531 38.460 0.236 0.000 0.978 10 Y HN -0.023 8.455 8.280 0.331 0.000 0.513 11 A N -0.537 122.492 122.820 0.349 0.000 1.858 11 A HA -0.350 4.357 4.320 0.291 -0.212 0.216 11 A C 1.630 179.287 177.584 0.123 0.000 1.190 11 A CA 2.564 54.740 52.037 0.231 0.000 0.617 11 A CB -0.383 18.710 19.000 0.155 0.000 0.827 11 A HN -0.361 7.958 8.150 0.299 0.010 0.443 12 M N -3.374 116.266 119.600 0.067 0.000 2.394 12 M HA -0.291 4.196 4.480 0.013 0.000 0.264 12 M C 2.159 178.421 176.300 -0.062 0.000 1.073 12 M CA 3.102 58.406 55.300 0.007 0.000 1.111 12 M CB 0.354 32.954 32.600 0.000 0.000 1.401 12 M HN -0.070 8.269 8.290 0.082 0.000 0.448 13 R N -1.401 119.025 120.500 -0.124 0.000 2.046 13 R HA -0.102 4.055 4.340 -0.306 0.000 0.223 13 R C 1.737 177.767 176.300 -0.451 0.000 1.179 13 R CA 2.953 58.830 56.100 -0.371 0.000 0.952 13 R CB 0.598 30.529 30.300 -0.616 0.000 0.843 13 R HN 0.116 8.135 8.270 -0.045 0.224 0.439 14 F N -4.079 115.728 119.950 -0.237 0.000 2.367 14 F HA -0.086 4.331 4.527 -0.183 0.000 0.298 14 F C -0.159 175.607 175.800 -0.057 0.000 1.094 14 F CA 0.845 58.715 58.000 -0.216 0.000 1.409 14 F CB 0.701 39.420 39.000 -0.468 0.000 1.064 14 F HN -0.198 7.838 8.300 -0.275 0.099 0.528 15 G N -3.312 105.585 108.800 0.162 0.000 2.392 15 G HA2 -0.195 3.865 3.960 0.074 0.000 0.677 15 G HA3 -0.195 3.829 3.960 0.106 0.000 0.677 15 G C -1.935 173.060 174.900 0.159 0.000 1.334 15 G CA -0.667 44.507 45.100 0.123 0.000 0.961 15 G HN -1.086 7.223 8.290 0.168 0.083 0.616 16 Q N -1.255 118.602 119.800 0.094 0.000 2.302 16 Q HA -0.172 4.229 4.340 0.102 0.000 0.202 16 Q C 1.830 177.861 176.000 0.052 0.000 0.936 16 Q CA 3.434 59.279 55.803 0.071 0.000 0.886 16 Q CB 0.391 29.141 28.738 0.019 0.000 0.986 16 Q HN 0.403 8.711 8.270 0.064 0.000 0.487 17 T N 0.765 115.348 114.554 0.049 0.000 2.809 17 T HA -0.220 4.137 4.350 0.012 0.000 0.260 17 T C 1.696 176.430 174.700 0.057 0.000 1.039 17 T CA 4.164 66.285 62.100 0.034 0.000 1.141 17 T CB -0.553 68.329 68.868 0.024 0.000 0.869 17 T HN 0.038 8.309 8.240 0.053 0.000 0.437 18 K N 1.056 121.512 120.400 0.093 0.000 2.152 18 K HA -0.262 4.107 4.320 0.081 0.000 0.206 18 K C 2.016 178.696 176.600 0.134 0.000 1.048 18 K CA 3.337 59.693 56.287 0.115 0.000 0.933 18 K CB -0.319 32.275 32.500 0.156 0.000 0.721 18 K HN 0.346 8.655 8.250 0.098 0.000 0.447 19 T N 0.889 115.547 114.554 0.173 0.000 2.732 19 T HA -0.239 4.168 4.350 0.096 0.000 0.261 19 T C 1.383 176.105 174.700 0.037 0.000 1.040 19 T CA 4.258 66.429 62.100 0.119 0.000 1.145 19 T CB -0.058 68.909 68.868 0.166 0.000 0.866 19 T HN -0.715 7.618 8.240 0.185 0.018 0.427 20 A N 0.935 123.776 122.820 0.036 0.000 2.024 20 A HA -0.357 3.970 4.320 0.012 0.000 0.220 20 A C 1.724 179.312 177.584 0.007 0.000 1.164 20 A CA 3.058 55.097 52.037 0.004 0.000 0.643 20 A CB -1.042 17.934 19.000 -0.039 0.000 0.806 20 A HN -0.333 7.847 8.150 0.050 0.000 0.451 21 K N -2.686 117.724 120.400 0.017 0.000 2.044 21 K HA -0.233 4.092 4.320 0.008 0.000 0.204 21 K C 2.146 178.755 176.600 0.015 0.000 1.049 21 K CA 3.248 59.544 56.287 0.016 0.000 0.945 21 K CB -0.098 32.415 32.500 0.023 0.000 0.724 21 K HN -0.305 7.926 8.250 0.030 0.038 0.440 22 D N -0.582 119.826 120.400 0.014 0.000 2.178 22 D HA -0.178 4.467 4.640 0.009 0.000 0.202 22 D C 2.624 178.924 176.300 -0.001 0.000 0.974 22 D CA 2.938 56.939 54.000 0.001 0.000 0.841 22 D CB 0.184 40.975 40.800 -0.016 0.000 0.953 22 D HN -0.571 7.813 8.370 0.023 0.000 0.478 23 L N -3.263 117.960 121.223 0.000 0.000 2.270 23 L HA 0.027 4.599 4.340 0.026 -0.216 0.210 23 L C 1.262 178.159 176.870 0.045 0.000 1.104 23 L CA 1.156 56.013 54.840 0.027 0.000 0.804 23 L CB 1.066 43.154 42.059 0.049 0.000 0.937 23 L HN -0.013 8.195 8.230 -0.002 0.021 0.450 24 G N -1.517 107.302 108.800 0.031 0.000 2.142 24 G HA2 -0.270 3.700 3.960 0.016 0.000 0.225 24 G HA3 -0.270 3.708 3.960 0.030 0.000 0.225 24 G C -0.523 174.393 174.900 0.026 0.000 1.015 24 G CA 0.051 45.167 45.100 0.026 0.000 0.716 24 G HN -0.509 7.694 8.290 0.022 0.100 0.508 25 V N -5.537 114.389 119.914 0.020 0.000 3.229 25 V HA 0.554 4.677 4.120 0.005 0.000 0.310 25 V C -1.288 174.768 176.094 -0.063 0.000 1.206 25 V CA -2.839 59.457 62.300 -0.007 0.000 1.051 25 V CB 1.980 33.813 31.823 0.018 0.000 1.183 25 V HN -0.299 7.904 8.190 0.020 0.000 0.466 26 Q N -0.543 119.186 119.800 -0.119 0.000 2.230 26 Q HA 0.211 4.495 4.340 -0.094 0.000 0.253 26 Q C 0.915 176.791 176.000 -0.208 0.000 0.919 26 Q CA -1.222 54.501 55.803 -0.134 0.000 0.908 26 Q CB 1.427 30.093 28.738 -0.120 0.000 1.245 26 Q HN 0.049 8.238 8.270 -0.135 0.000 0.437 27 Q N 2.970 122.675 119.800 -0.158 0.000 2.297 27 Q HA -0.366 3.862 4.340 -0.186 0.000 0.208 27 Q C 1.537 177.396 176.000 -0.235 0.000 0.981 27 Q CA 3.389 59.088 55.803 -0.175 0.000 0.876 27 Q CB -0.159 28.514 28.738 -0.109 0.000 0.921 27 Q HN 0.543 8.744 8.270 -0.114 0.000 0.446 28 S N -0.363 115.203 115.700 -0.223 0.000 2.368 28 S HA -0.248 4.102 4.470 -0.200 0.000 0.224 28 S C 1.410 175.800 174.600 -0.350 0.000 1.029 28 S CA 3.307 61.370 58.200 -0.228 0.000 0.988 28 S CB -0.300 62.804 63.200 -0.160 0.000 0.838 28 S HN 0.056 8.206 8.310 -0.186 0.049 0.462 29 A N 1.572 124.096 122.820 -0.492 0.000 1.929 29 A HA -0.186 3.763 4.320 -0.619 0.000 0.216 29 A C 2.138 178.875 177.584 -1.411 0.000 1.176 29 A CA 2.862 54.380 52.037 -0.865 0.000 0.628 29 A CB -0.783 17.684 19.000 -0.889 0.000 0.816 29 A HN -0.520 7.290 8.150 -0.417 0.090 0.444 30 I N -1.724 118.227 120.570 -1.033 0.000 2.179 30 I HA -0.556 3.189 4.170 -0.709 0.000 0.242 30 I C 1.785 177.709 176.117 -0.321 0.000 1.088 30 I CA 2.215 63.136 61.300 -0.632 0.000 1.357 30 I CB -1.665 36.165 38.000 -0.284 0.000 1.051 30 I HN -0.649 7.105 8.210 -0.761 0.000 0.409 31 N N -0.325 118.167 118.700 -0.346 0.000 2.166 31 N HA -0.342 4.207 4.740 -0.318 0.000 0.186 31 N C 2.396 177.674 175.510 -0.387 0.000 1.019 31 N CA 3.484 56.306 53.050 -0.380 0.000 0.856 31 N CB 0.157 38.392 38.487 -0.420 0.000 0.993 31 N HN -0.408 7.751 8.380 -0.369 0.000 0.426 32 K N -1.171 119.061 120.400 -0.280 0.000 2.217 32 K HA -0.117 4.207 4.320 0.007 0.000 0.202 32 K C 2.560 179.249 176.600 0.148 0.000 1.051 32 K CA 2.030 58.277 56.287 -0.067 0.000 0.952 32 K CB -0.704 31.746 32.500 -0.083 0.000 0.736 32 K HN -0.623 7.303 8.250 -0.374 0.099 0.453 33 W N -0.442 120.843 121.300 -0.024 0.000 2.379 33 W HA -0.162 4.497 4.660 -0.002 0.000 0.307 33 W C 2.271 178.793 176.519 0.004 0.000 1.200 33 W CA 2.250 59.588 57.345 -0.012 0.000 1.297 33 W CB -0.431 29.011 29.460 -0.030 0.000 1.140 33 W HN -0.240 7.750 8.180 -0.083 0.140 0.507 34 I N -2.766 117.946 120.570 0.236 0.000 2.716 34 I HA -0.363 3.891 4.170 0.140 0.000 0.259 34 I C 2.780 179.024 176.117 0.213 0.000 1.172 34 I CA 3.082 64.482 61.300 0.166 0.000 1.478 34 I CB -0.481 37.592 38.000 0.121 0.000 1.104 34 I HN -0.491 7.832 8.210 0.188 0.000 0.439 35 H N 1.899 121.010 119.070 0.069 0.000 2.457 35 H HA -0.154 4.422 4.556 0.032 0.000 0.294 35 H C 0.482 175.837 175.328 0.046 0.000 1.064 35 H CA 2.507 58.581 56.048 0.044 0.000 1.330 35 H CB -0.390 29.390 29.762 0.030 0.000 1.395 35 H HN -0.117 8.177 8.280 0.209 0.111 0.541 36 A N -4.563 118.370 122.820 0.188 0.000 2.430 36 A HA 0.284 4.653 4.320 0.082 0.000 0.243 36 A C -0.416 177.218 177.584 0.084 0.000 1.254 36 A CA -0.530 51.575 52.037 0.113 0.000 0.914 36 A CB 0.425 19.496 19.000 0.118 0.000 0.998 36 A HN -0.616 7.639 8.150 0.219 0.027 0.515 37 G N -0.426 108.427 108.800 0.089 0.000 2.314 37 G HA2 -0.422 3.568 3.960 0.051 0.000 0.292 37 G HA3 -0.422 3.561 3.960 0.039 0.000 0.292 37 G C -0.318 174.599 174.900 0.029 0.000 1.059 37 G CA 0.473 45.604 45.100 0.052 0.000 0.982 37 G HN -0.600 7.561 8.290 0.121 0.202 0.505 38 R N 0.062 120.584 120.500 0.035 0.000 2.288 38 R HA -0.170 4.159 4.340 -0.019 0.000 0.330 38 R C -0.272 175.971 176.300 -0.094 0.000 1.069 38 R CA -0.364 55.720 56.100 -0.026 0.000 0.941 38 R CB 0.494 30.767 30.300 -0.046 0.000 0.998 38 R HN 0.255 8.470 8.270 0.084 0.105 0.452 39 K N 6.842 127.193 120.400 -0.082 0.000 2.419 39 K HA -0.125 4.096 4.320 -0.165 0.000 0.282 39 K C -1.193 175.311 176.600 -0.159 0.000 1.056 39 K CA 0.701 56.923 56.287 -0.108 0.000 1.035 39 K CB 0.185 32.686 32.500 0.002 0.000 0.921 39 K HN 0.219 8.442 8.250 -0.046 0.000 0.472 40 I N 1.827 122.197 120.570 -0.334 0.000 3.102 40 I HA 0.326 4.439 4.170 -0.095 0.000 0.310 40 I C -1.636 174.153 176.117 -0.546 0.000 1.246 40 I CA -1.228 59.895 61.300 -0.295 0.000 0.979 40 I CB 4.781 42.568 38.000 -0.354 0.000 1.267 40 I HN -0.288 7.641 8.210 -0.468 0.000 0.451 41 F N 0.822 120.711 119.950 -0.102 0.000 2.617 41 F HA 0.655 5.350 4.527 -0.062 -0.205 0.325 41 F C -0.809 174.907 175.800 -0.140 0.000 1.179 41 F CA -1.120 56.829 58.000 -0.084 0.000 0.965 41 F CB 3.517 42.485 39.000 -0.053 0.000 1.232 41 F HN 0.145 8.485 8.300 0.067 0.000 0.461 42 L N 1.208 122.390 121.223 -0.069 0.000 2.275 42 L HA 0.862 5.254 4.340 -0.266 -0.212 0.288 42 L C -0.728 175.950 176.870 -0.319 0.000 1.046 42 L CA -1.419 53.264 54.840 -0.261 0.000 0.805 42 L CB 1.346 43.165 42.059 -0.400 0.000 1.193 42 L HN 0.327 8.516 8.230 -0.068 0.000 0.426 43 T N 4.600 118.789 114.554 -0.608 0.000 2.829 43 T HA 0.638 5.110 4.350 -0.267 -0.282 0.282 43 T C -0.068 174.321 174.700 -0.518 0.000 0.990 43 T CA -0.203 61.565 62.100 -0.554 0.000 1.028 43 T CB 1.516 69.989 68.868 -0.659 0.000 0.951 43 T HN 0.205 7.895 8.240 -0.917 0.000 0.460 44 I N 5.863 126.295 120.570 -0.230 0.000 2.365 44 I HA 0.031 4.230 4.170 -0.177 -0.135 0.291 44 I C -0.053 176.026 176.117 -0.064 0.000 1.004 44 I CA -0.112 61.108 61.300 -0.134 0.000 1.311 44 I CB 0.608 38.583 38.000 -0.041 0.000 1.401 44 I HN -0.228 7.897 8.210 -0.142 0.000 0.491 45 N N 8.218 126.904 118.700 -0.024 0.000 2.405 45 N HA 0.086 4.859 4.740 0.055 0.000 0.269 45 N C -0.195 175.329 175.510 0.024 0.000 1.249 45 N CA -0.890 52.181 53.050 0.036 0.000 0.974 45 N CB 1.414 39.946 38.487 0.075 0.000 1.204 45 N HN 0.044 8.400 8.380 -0.040 0.000 0.565 46 A N -1.804 121.036 122.820 0.032 0.000 2.275 46 A HA 0.055 4.388 4.320 0.022 0.000 0.212 46 A C -0.284 177.313 177.584 0.022 0.000 1.201 46 A CA 1.102 53.154 52.037 0.025 0.000 0.843 46 A CB -0.333 18.682 19.000 0.025 0.000 0.873 46 A HN 0.329 8.504 8.150 0.042 0.000 0.492 47 D N -2.272 118.142 120.400 0.024 0.000 2.423 47 D HA -0.077 4.574 4.640 0.018 0.000 0.212 47 D C 0.572 176.882 176.300 0.017 0.000 1.060 47 D CA 0.030 54.042 54.000 0.020 0.000 0.872 47 D CB 0.834 41.648 40.800 0.023 0.000 1.012 47 D HN -0.125 8.184 8.370 0.028 0.079 0.503 48 G N -0.720 108.088 108.800 0.014 0.000 2.183 48 G HA2 -0.232 3.729 3.960 0.002 0.000 0.168 48 G HA3 -0.232 3.734 3.960 0.010 0.000 0.168 48 G C -0.905 173.996 174.900 0.001 0.000 1.008 48 G CA -0.375 44.728 45.100 0.007 0.000 0.677 48 G HN -0.163 8.136 8.290 0.015 0.000 0.498 49 S N -0.575 115.130 115.700 0.008 0.000 2.713 49 S HA 0.463 5.119 4.470 0.002 -0.185 0.283 49 S C -1.315 173.270 174.600 -0.025 0.000 1.161 49 S CA -0.981 57.225 58.200 0.009 0.000 0.999 49 S CB 2.604 65.830 63.200 0.043 0.000 1.039 49 S HN -0.645 7.809 8.310 0.018 -0.133 0.548 50 V N -1.007 118.880 119.914 -0.044 0.000 2.817 50 V HA 0.684 4.871 4.120 -0.230 -0.206 0.303 50 V C -1.952 174.092 176.094 -0.083 0.000 1.151 50 V CA -1.084 61.115 62.300 -0.168 0.000 0.929 50 V CB 3.434 35.065 31.823 -0.320 0.000 1.030 50 V HN -0.176 8.008 8.190 -0.009 0.000 0.427 51 Y N 1.132 121.375 120.300 -0.095 0.000 2.391 51 Y HA 0.568 5.084 4.550 -0.057 0.000 0.341 51 Y C -2.550 173.302 175.900 -0.080 0.000 0.965 51 Y CA -2.961 55.099 58.100 -0.068 0.000 1.067 51 Y CB 2.136 40.570 38.460 -0.042 0.000 1.199 51 Y HN -0.111 7.758 8.280 -0.684 0.000 0.450 52 A N 4.553 127.400 122.820 0.046 0.000 2.347 52 A HA -0.025 4.226 4.320 -0.115 0.000 0.287 52 A C -0.878 176.733 177.584 0.045 0.000 1.199 52 A CA -0.734 51.277 52.037 -0.044 0.000 0.851 52 A CB 0.023 18.942 19.000 -0.135 0.000 1.118 52 A HN 0.414 8.613 8.150 0.082 0.000 0.525 53 E N 4.852 125.096 120.200 0.073 0.000 2.197 53 E HA 0.070 4.493 4.350 0.121 0.000 0.281 53 E C -1.004 175.621 176.600 0.042 0.000 0.995 53 E CA -0.837 55.631 56.400 0.113 0.000 0.808 53 E CB 2.109 31.917 29.700 0.180 0.000 1.093 53 E HN 0.568 8.818 8.360 0.032 0.129 0.394 54 E N 5.359 125.560 120.200 0.002 0.000 2.204 54 E HA 0.182 4.507 4.350 -0.042 0.000 0.276 54 E C -0.523 176.085 176.600 0.012 0.000 0.974 54 E CA -0.614 55.769 56.400 -0.028 0.000 0.815 54 E CB 1.575 31.229 29.700 -0.077 0.000 1.119 54 E HN 0.305 8.669 8.360 0.007 0.000 0.393 55 V N 4.885 124.816 119.914 0.029 0.000 3.003 55 V HA 0.004 4.139 4.120 0.025 0.000 0.305 55 V C -0.144 175.954 176.094 0.007 0.000 1.078 55 V CA -0.138 62.180 62.300 0.030 0.000 1.083 55 V CB 0.453 32.311 31.823 0.059 0.000 1.039 55 V HN 0.378 8.585 8.190 0.028 0.000 0.481 56 K N 5.261 125.663 120.400 0.003 0.000 2.606 56 K HA 0.367 4.685 4.320 -0.003 0.000 0.196 56 K C -1.593 175.007 176.600 -0.000 0.000 1.048 56 K CA -1.906 54.380 56.287 -0.002 0.000 1.017 56 K CB -0.169 32.328 32.500 -0.005 0.000 1.413 56 K HN 0.225 8.476 8.250 0.002 0.000 0.568 57 P HA -0.085 4.338 4.420 0.005 0.000 0.293 57 P C -1.226 176.075 177.300 0.002 0.000 1.285 57 P CA -0.471 62.632 63.100 0.004 0.000 0.775 57 P CB 0.516 32.221 31.700 0.007 0.000 1.351 58 D N -1.402 118.999 120.400 0.002 0.000 2.312 58 D HA 0.204 4.844 4.640 0.000 0.000 0.252 58 D C -1.414 174.887 176.300 0.002 0.000 1.150 58 D CA -1.057 52.944 54.000 0.001 0.000 0.870 58 D CB 0.693 41.494 40.800 0.002 0.000 1.153 58 D HN 0.024 8.396 8.370 0.004 0.000 0.457 59 P HA 0.183 4.604 4.420 0.002 0.000 0.256 59 P C -0.926 176.375 177.300 0.002 0.000 1.688 59 P CA 0.035 63.136 63.100 0.001 0.000 1.162 59 P CB -0.333 31.367 31.700 0.000 0.000 1.870 60 S N 3.972 119.674 115.700 0.003 0.000 2.438 60 S HA -0.153 4.319 4.470 0.003 0.000 0.220 60 S C 0.633 175.235 174.600 0.004 0.000 1.045 60 S CA 0.877 59.079 58.200 0.003 0.000 0.940 60 S CB 0.332 63.534 63.200 0.004 0.000 0.863 60 S HN 0.241 8.533 8.310 0.003 0.020 0.539 61 N N 1.225 119.928 118.700 0.004 0.000 2.483 61 N HA 0.128 4.871 4.740 0.004 0.000 0.285 61 N C -1.890 173.623 175.510 0.005 0.000 1.210 61 N CA -0.147 52.906 53.050 0.005 0.000 0.931 61 N CB 1.679 40.170 38.487 0.006 0.000 1.220 61 N HN -0.140 8.243 8.380 0.005 0.000 0.542 62 K N -1.346 119.057 120.400 0.006 0.000 2.706 62 K HA 0.123 4.446 4.320 0.006 0.000 0.203 62 K C -0.578 176.027 176.600 0.007 0.000 1.102 62 K CA -0.635 55.656 56.287 0.006 0.000 1.058 62 K CB 0.252 32.755 32.500 0.005 0.000 0.779 62 K HN 0.091 8.344 8.250 0.006 0.000 0.483 63 K N 0.342 120.747 120.400 0.008 0.000 2.168 63 K HA 0.157 4.482 4.320 0.009 0.000 0.239 63 K C -0.545 176.063 176.600 0.012 0.000 0.999 63 K CA -0.952 55.341 56.287 0.010 0.000 0.900 63 K CB 1.088 33.594 32.500 0.009 0.000 1.111 63 K HN -0.574 7.681 8.250 0.008 0.000 0.452 64 T N 2.890 117.453 114.554 0.014 0.000 3.031 64 T HA 0.230 4.590 4.350 0.018 0.000 0.305 64 T C -0.602 174.110 174.700 0.019 0.000 0.985 64 T CA 0.079 62.189 62.100 0.018 0.000 1.008 64 T CB 1.249 70.129 68.868 0.020 0.000 1.005 64 T HN 0.169 8.417 8.240 0.013 0.000 0.444 65 T N 2.577 117.144 114.554 0.020 0.000 3.182 65 T HA 0.220 4.581 4.350 0.019 0.000 0.244 65 T C 0.028 174.744 174.700 0.026 0.000 0.981 65 T CA -0.232 61.880 62.100 0.020 0.000 1.182 65 T CB 0.629 69.507 68.868 0.017 0.000 1.043 65 T HN 0.205 8.458 8.240 0.021 0.000 0.424 66 A N 0.000 122.838 122.820 0.029 0.000 2.254 66 A HA 0.000 4.346 4.320 0.044 0.000 0.244 66 A CA 0.000 52.060 52.037 0.038 0.000 0.836 66 A CB 0.000 19.020 19.000 0.034 0.000 0.831 66 A HN 0.000 8.166 8.150 0.026 0.000 0.486