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 2aw0_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTQETVINID GMTCNSCVQS IEGVISKKPG VKSIRVSLAN SNGTVEYDPL DATA SEQUENCE LTSPETLRGA IEDMGFDATL SD 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 L HA 0.000 4.307 4.340 -0.055 0.000 0.000 1 L C 0.000 176.810 176.870 -0.100 0.000 0.000 1 L CA 0.000 54.803 54.840 -0.062 0.000 0.000 1 L CB 0.000 42.026 42.059 -0.055 0.000 0.000 2 T N -0.604 113.874 114.554 -0.126 0.000 2.927 2 T HA 0.338 4.595 4.350 -0.262 -0.064 0.281 2 T C -1.242 173.298 174.700 -0.266 0.000 0.998 2 T CA -1.029 60.944 62.100 -0.212 0.000 1.019 2 T CB 1.620 70.388 68.868 -0.166 0.000 1.061 2 T HN -0.092 8.089 8.240 -0.098 0.000 0.518 3 Q N -1.109 118.396 119.800 -0.492 0.000 2.552 3 Q HA 0.416 4.621 4.340 -0.225 0.000 0.289 3 Q C -2.283 173.475 176.000 -0.403 0.000 1.097 3 Q CA -1.732 53.806 55.803 -0.441 0.000 0.812 3 Q CB 4.357 32.808 28.738 -0.477 0.000 1.460 3 Q HN 0.556 8.383 8.270 -0.739 0.000 0.452 4 E N -0.498 119.665 120.200 -0.061 0.000 2.314 4 E HA 0.673 5.338 4.350 0.240 -0.171 0.272 4 E C -1.166 175.582 176.600 0.247 0.000 0.884 4 E CA -1.415 55.067 56.400 0.137 0.000 0.753 4 E CB 3.342 33.074 29.700 0.053 0.000 1.213 4 E HN 0.251 8.598 8.360 -0.022 0.000 0.432 5 T N 4.970 119.683 114.554 0.265 0.000 2.886 5 T HA 0.332 4.754 4.350 0.119 0.000 0.292 5 T C -1.994 172.741 174.700 0.058 0.000 1.012 5 T CA -1.382 60.799 62.100 0.136 0.000 0.982 5 T CB 2.027 70.929 68.868 0.056 0.000 1.018 5 T HN 0.711 9.118 8.240 0.279 0.000 0.451 6 V N 9.743 129.677 119.914 0.033 0.000 2.318 6 V HA 0.171 4.433 4.120 0.008 -0.137 0.271 6 V C -1.456 174.636 176.094 -0.004 0.000 1.030 6 V CA -0.314 61.992 62.300 0.011 0.000 0.844 6 V CB -0.039 31.791 31.823 0.012 0.000 1.015 6 V HN 0.774 8.986 8.190 0.037 0.000 0.460 7 I N 8.587 129.146 120.570 -0.017 0.000 2.315 7 I HA 0.153 4.404 4.170 -0.020 -0.093 0.291 7 I C -1.327 174.776 176.117 -0.023 0.000 1.006 7 I CA -1.087 60.199 61.300 -0.024 0.000 1.265 7 I CB 0.968 38.945 38.000 -0.039 0.000 1.387 7 I HN 0.841 9.039 8.210 -0.019 0.000 0.475 8 N N 8.015 126.706 118.700 -0.015 0.000 2.470 8 N HA 0.071 4.800 4.740 -0.019 0.000 0.268 8 N C -1.273 174.231 175.510 -0.011 0.000 1.136 8 N CA -0.134 52.908 53.050 -0.013 0.000 0.961 8 N CB 0.321 38.806 38.487 -0.004 0.000 1.067 8 N HN 0.531 8.905 8.380 -0.010 0.000 0.468 9 I N 5.334 125.888 120.570 -0.027 0.000 2.464 9 I HA 0.203 4.537 4.170 0.015 -0.154 0.277 9 I C -2.032 174.080 176.117 -0.008 0.000 1.040 9 I CA -0.815 60.466 61.300 -0.031 0.000 1.153 9 I CB 0.530 38.452 38.000 -0.130 0.000 1.274 9 I HN 0.304 8.382 8.210 -0.037 0.110 0.469 10 D N 6.186 126.619 120.400 0.055 0.000 2.229 10 D HA 0.245 4.912 4.640 0.045 0.000 0.249 10 D C 0.394 176.789 176.300 0.159 0.000 1.027 10 D CA -0.450 53.593 54.000 0.072 0.000 0.923 10 D CB 2.827 43.658 40.800 0.051 0.000 1.174 10 D HN 0.128 8.539 8.370 0.069 0.000 0.443 11 G N -1.028 107.861 108.800 0.148 0.000 2.131 11 G HA2 -0.364 3.671 3.960 0.125 0.000 0.223 11 G HA3 -0.364 3.725 3.960 0.215 0.000 0.223 11 G C -0.630 174.463 174.900 0.322 0.000 0.990 11 G CA 0.019 45.240 45.100 0.203 0.000 0.671 11 G HN 0.303 8.649 8.290 0.094 0.000 0.521 12 M N -0.549 119.166 119.600 0.192 0.000 2.220 12 M HA -0.095 4.521 4.480 0.227 0.000 0.343 12 M C -0.071 176.287 176.300 0.096 0.000 1.470 12 M CA 0.806 56.169 55.300 0.105 0.000 1.161 12 M CB -0.607 31.937 32.600 -0.093 0.000 1.737 12 M HN -0.210 8.144 8.290 0.107 0.000 0.464 13 T N 5.252 119.887 114.554 0.134 0.000 2.937 13 T HA 0.037 4.426 4.350 0.066 0.000 0.260 13 T C -0.537 174.193 174.700 0.051 0.000 1.051 13 T CA 0.923 63.073 62.100 0.083 0.000 1.141 13 T CB 0.900 69.819 68.868 0.085 0.000 0.879 13 T HN 0.507 8.881 8.240 0.222 0.000 0.459 14 C N -2.564 116.765 119.300 0.049 0.000 3.314 14 C HA 0.408 4.877 4.460 0.016 0.000 0.344 14 C C -0.196 174.801 174.990 0.013 0.000 1.461 14 C CA -1.802 57.231 59.018 0.026 0.000 1.249 14 C CB 1.759 29.516 27.740 0.029 0.000 1.632 14 C HN -0.721 7.552 8.230 0.071 0.000 0.452 15 N N 1.733 120.435 118.700 0.004 0.000 2.520 15 N HA -0.257 4.470 4.740 -0.022 0.000 0.185 15 N C 1.380 176.888 175.510 -0.002 0.000 1.068 15 N CA 2.697 55.742 53.050 -0.008 0.000 0.911 15 N CB -0.291 38.193 38.487 -0.006 0.000 0.961 15 N HN 0.436 8.820 8.380 0.007 0.000 0.446 16 S N 1.378 117.087 115.700 0.016 0.000 2.383 16 S HA -0.325 4.157 4.470 0.020 0.000 0.229 16 S C 1.708 176.328 174.600 0.034 0.000 1.030 16 S CA 3.152 61.369 58.200 0.028 0.000 1.002 16 S CB -0.102 63.124 63.200 0.043 0.000 0.829 16 S HN -0.492 7.787 8.310 0.023 0.045 0.467 17 C N 2.699 122.019 119.300 0.033 0.000 2.413 17 C HA -0.104 4.409 4.460 0.088 0.000 0.277 17 C C 2.576 177.492 174.990 -0.122 0.000 1.228 17 C CA 3.606 62.608 59.018 -0.027 0.000 1.731 17 C CB -2.008 25.660 27.740 -0.120 0.000 2.042 17 C HN -0.438 7.805 8.230 0.038 0.010 0.468 18 V N 0.813 120.664 119.914 -0.105 0.000 2.231 18 V HA -0.553 3.487 4.120 -0.133 0.000 0.248 18 V C 1.848 177.907 176.094 -0.059 0.000 1.054 18 V CA 4.956 67.200 62.300 -0.094 0.000 1.015 18 V CB -0.437 31.348 31.823 -0.064 0.000 0.638 18 V HN -0.548 7.529 8.190 -0.078 0.067 0.444 19 Q N -0.907 118.875 119.800 -0.031 0.000 2.030 19 Q HA -0.362 3.969 4.340 -0.016 0.000 0.204 19 Q C 2.302 178.298 176.000 -0.007 0.000 0.986 19 Q CA 2.888 58.683 55.803 -0.014 0.000 0.843 19 Q CB -0.531 28.205 28.738 -0.002 0.000 0.904 19 Q HN -0.036 8.218 8.270 -0.026 0.000 0.420 20 S N 0.663 116.366 115.700 0.005 0.000 2.356 20 S HA -0.292 4.193 4.470 0.024 0.000 0.223 20 S C 2.242 176.850 174.600 0.014 0.000 1.032 20 S CA 3.924 62.139 58.200 0.025 0.000 1.005 20 S CB -0.523 62.716 63.200 0.064 0.000 0.867 20 S HN -0.073 8.242 8.310 0.008 0.000 0.449 21 I N 3.216 123.774 120.570 -0.019 0.000 2.127 21 I HA -0.352 3.816 4.170 -0.002 0.000 0.241 21 I C 2.079 178.178 176.117 -0.030 0.000 1.075 21 I CA 3.979 65.254 61.300 -0.041 0.000 1.334 21 I CB -0.015 37.900 38.000 -0.142 0.000 1.040 21 I HN 0.222 8.406 8.210 -0.043 0.000 0.405 22 E N -0.484 119.695 120.200 -0.036 0.000 2.110 22 E HA -0.291 4.045 4.350 -0.023 0.000 0.193 22 E C 2.624 179.219 176.600 -0.008 0.000 0.988 22 E CA 2.950 59.337 56.400 -0.022 0.000 0.804 22 E CB -1.389 28.297 29.700 -0.024 0.000 0.745 22 E HN 0.030 8.361 8.360 -0.048 0.000 0.458 23 G N 0.059 108.857 108.800 -0.004 0.000 2.459 23 G HA2 -0.296 3.666 3.960 0.003 0.000 0.217 23 G HA3 -0.296 3.668 3.960 0.006 0.000 0.217 23 G C 1.986 176.891 174.900 0.007 0.000 1.183 23 G CA 2.039 47.141 45.100 0.004 0.000 0.776 23 G HN -0.026 8.261 8.290 -0.007 0.000 0.552 24 V N 3.495 123.416 119.914 0.011 0.000 2.261 24 V HA -0.435 3.694 4.120 0.015 0.000 0.246 24 V C 2.211 178.311 176.094 0.010 0.000 1.047 24 V CA 3.914 66.223 62.300 0.014 0.000 1.015 24 V CB -0.049 31.788 31.823 0.023 0.000 0.642 24 V HN -0.073 8.124 8.190 0.012 0.000 0.446 25 I N -0.992 119.580 120.570 0.005 0.000 2.286 25 I HA -0.524 3.648 4.170 0.002 0.000 0.248 25 I C 2.196 178.318 176.117 0.009 0.000 1.115 25 I CA 3.926 65.227 61.300 0.002 0.000 1.392 25 I CB -0.508 37.487 38.000 -0.008 0.000 1.065 25 I HN 0.280 8.491 8.210 0.001 0.000 0.418 26 S N -0.061 115.644 115.700 0.009 0.000 2.440 26 S HA -0.302 4.178 4.470 0.017 0.000 0.238 26 S C 0.774 175.383 174.600 0.015 0.000 1.010 26 S CA 3.129 61.337 58.200 0.013 0.000 0.972 26 S CB -0.326 62.879 63.200 0.009 0.000 0.774 26 S HN 0.126 8.439 8.310 0.005 0.000 0.501 27 K N -1.410 118.998 120.400 0.013 0.000 2.426 27 K HA -0.016 4.312 4.320 0.013 0.000 0.193 27 K C 0.478 177.087 176.600 0.015 0.000 1.028 27 K CA 0.136 56.431 56.287 0.013 0.000 1.047 27 K CB 0.249 32.756 32.500 0.011 0.000 0.821 27 K HN -0.697 7.414 8.250 0.011 0.146 0.513 28 K N 0.622 121.032 120.400 0.017 0.000 2.326 28 K HA 0.148 4.477 4.320 0.015 0.000 0.275 28 K C -1.504 175.113 176.600 0.027 0.000 1.018 28 K CA -2.399 53.899 56.287 0.018 0.000 0.962 28 K CB -0.971 31.537 32.500 0.014 0.000 0.953 28 K HN -0.460 7.625 8.250 0.016 0.175 0.475 29 P HA -0.038 4.398 4.420 0.028 0.000 0.271 29 P C 0.386 177.716 177.300 0.050 0.000 1.220 29 P CA 0.782 63.901 63.100 0.032 0.000 0.768 29 P CB 0.137 31.853 31.700 0.026 0.000 0.848 30 G N 1.980 110.812 108.800 0.052 0.000 2.284 30 G HA2 -0.365 3.624 3.960 0.049 0.000 0.230 30 G HA3 -0.365 3.655 3.960 0.101 0.000 0.230 30 G C -0.384 174.569 174.900 0.088 0.000 1.021 30 G CA -0.141 45.002 45.100 0.072 0.000 0.619 30 G HN 0.293 8.606 8.290 0.038 0.000 0.510 31 V N 2.314 122.280 119.914 0.087 0.000 2.655 31 V HA -0.200 4.159 4.120 0.141 -0.154 0.300 31 V C -0.442 175.685 176.094 0.055 0.000 1.044 31 V CA 2.479 64.833 62.300 0.090 0.000 1.095 31 V CB 0.105 31.967 31.823 0.065 0.000 0.952 31 V HN -0.638 7.514 8.190 0.070 0.080 0.485 32 K N 7.010 127.440 120.400 0.051 0.000 4.399 32 K HA 0.220 4.553 4.320 0.022 0.000 0.226 32 K C -0.227 176.388 176.600 0.025 0.000 1.205 32 K CA -0.781 55.522 56.287 0.027 0.000 1.822 32 K CB 1.685 34.193 32.500 0.013 0.000 2.605 32 K HN 0.494 8.787 8.250 0.072 0.000 0.531 33 S N 0.671 116.384 115.700 0.022 0.000 2.601 33 S HA -0.006 4.472 4.470 0.013 0.000 0.271 33 S C -1.239 173.376 174.600 0.025 0.000 1.305 33 S CA 0.251 58.461 58.200 0.018 0.000 1.022 33 S CB 1.445 64.651 63.200 0.011 0.000 0.940 33 S HN -0.096 8.226 8.310 0.019 0.000 0.525 34 I N 1.509 122.089 120.570 0.016 0.000 2.722 34 I HA 0.526 4.885 4.170 0.020 -0.177 0.292 34 I C -1.305 174.813 176.117 0.002 0.000 1.267 34 I CA -0.468 60.840 61.300 0.013 0.000 1.036 34 I CB 3.212 41.218 38.000 0.010 0.000 1.281 34 I HN 0.123 8.339 8.210 0.010 0.000 0.423 35 R N 8.233 128.731 120.500 -0.003 0.000 2.545 35 R HA 0.401 4.734 4.340 -0.012 0.000 0.289 35 R C -1.802 174.485 176.300 -0.021 0.000 1.327 35 R CA -0.780 55.314 56.100 -0.010 0.000 1.040 35 R CB 1.739 32.036 30.300 -0.006 0.000 1.176 35 R HN 0.509 8.779 8.270 0.001 0.000 0.518 36 V N 4.955 124.850 119.914 -0.032 0.000 2.539 36 V HA 0.545 4.784 4.120 -0.055 -0.152 0.292 36 V C -0.372 175.691 176.094 -0.051 0.000 1.045 36 V CA -0.789 61.479 62.300 -0.053 0.000 0.945 36 V CB 1.399 33.179 31.823 -0.071 0.000 0.993 36 V HN 0.192 8.365 8.190 -0.029 0.000 0.464 37 S N 4.881 120.546 115.700 -0.059 0.000 2.571 37 S HA 0.318 4.762 4.470 -0.043 0.000 0.284 37 S C -0.633 173.930 174.600 -0.061 0.000 1.128 37 S CA -1.652 56.518 58.200 -0.049 0.000 0.970 37 S CB 2.183 65.362 63.200 -0.034 0.000 1.039 37 S HN 0.351 8.619 8.310 -0.070 0.000 0.485 38 L N 9.262 130.454 121.223 -0.053 0.000 2.023 38 L HA -0.044 4.256 4.340 -0.066 0.000 0.205 38 L C 0.911 177.762 176.870 -0.031 0.000 1.073 38 L CA 2.845 57.657 54.840 -0.047 0.000 0.745 38 L CB 0.090 42.129 42.059 -0.033 0.000 0.900 38 L HN 0.625 8.829 8.230 -0.043 0.000 0.435 39 A N -1.930 120.877 122.820 -0.023 0.000 1.883 39 A HA -0.308 4.005 4.320 -0.011 0.000 0.217 39 A C 1.751 179.326 177.584 -0.015 0.000 1.186 39 A CA 2.769 54.797 52.037 -0.015 0.000 0.624 39 A CB -0.867 18.126 19.000 -0.012 0.000 0.822 39 A HN 0.224 8.360 8.150 -0.023 0.000 0.444 40 N N -4.365 114.323 118.700 -0.020 0.000 2.412 40 N HA 0.064 4.797 4.740 -0.013 0.000 0.184 40 N C -1.142 174.354 175.510 -0.023 0.000 1.101 40 N CA 0.160 53.199 53.050 -0.018 0.000 0.881 40 N CB 0.916 39.393 38.487 -0.017 0.000 0.969 40 N HN -0.413 7.953 8.380 -0.023 0.000 0.459 41 S N -3.546 112.134 115.700 -0.034 0.000 3.608 41 S HA -0.331 4.164 4.470 -0.063 -0.063 0.382 41 S C -1.239 173.331 174.600 -0.051 0.000 0.945 41 S CA 1.344 59.517 58.200 -0.044 0.000 1.256 41 S CB -1.678 61.509 63.200 -0.022 0.000 0.913 41 S HN -0.500 7.601 8.310 -0.036 0.187 0.518 42 N N -3.808 114.853 118.700 -0.064 0.000 3.116 42 N HA 0.401 5.275 4.740 -0.060 -0.170 0.244 42 N C -2.207 173.262 175.510 -0.067 0.000 1.485 42 N CA -0.321 52.695 53.050 -0.057 0.000 0.884 42 N CB 2.741 41.208 38.487 -0.033 0.000 1.415 42 N HN -0.248 8.091 8.380 -0.069 0.000 0.524 43 G N -2.711 106.056 108.800 -0.055 0.000 2.760 43 G HA2 0.410 4.453 3.960 -0.050 0.000 0.285 43 G HA3 0.410 4.335 3.960 -0.059 0.000 0.285 43 G C -2.070 172.815 174.900 -0.025 0.000 1.496 43 G CA -0.288 44.782 45.100 -0.049 0.000 1.026 43 G HN 0.661 8.924 8.290 -0.045 0.000 0.536 44 T N 9.731 124.278 114.554 -0.012 0.000 2.811 44 T HA 0.482 5.013 4.350 0.015 -0.171 0.309 44 T C -0.993 173.722 174.700 0.025 0.000 1.005 44 T CA 0.495 62.601 62.100 0.009 0.000 0.955 44 T CB 0.412 69.284 68.868 0.008 0.000 0.970 44 T HN 0.584 8.708 8.240 -0.017 0.106 0.496 45 V N 8.181 128.124 119.914 0.049 0.000 2.409 45 V HA 0.321 4.476 4.120 0.058 0.000 0.291 45 V C -2.060 174.141 176.094 0.179 0.000 1.020 45 V CA -1.182 61.166 62.300 0.079 0.000 0.848 45 V CB 1.952 33.800 31.823 0.041 0.000 0.990 45 V HN 0.870 9.089 8.190 0.049 0.000 0.430 46 E N 8.134 128.419 120.200 0.141 0.000 2.259 46 E HA 0.472 5.039 4.350 0.129 -0.139 0.281 46 E C -1.416 175.292 176.600 0.178 0.000 1.027 46 E CA -1.273 55.202 56.400 0.125 0.000 0.838 46 E CB 2.169 31.890 29.700 0.036 0.000 1.066 46 E HN 0.536 8.950 8.360 0.091 0.000 0.401 47 Y N 1.487 121.785 120.300 -0.003 0.000 2.638 47 Y HA 0.621 5.347 4.550 -0.002 -0.178 0.335 47 Y C -2.862 173.037 175.900 -0.001 0.000 1.155 47 Y CA -2.715 55.384 58.100 -0.002 0.000 1.046 47 Y CB 3.127 41.586 38.460 -0.001 0.000 1.303 47 Y HN 0.960 9.105 8.280 -0.224 0.000 0.460 48 D N 0.549 120.939 120.400 -0.016 0.000 2.317 48 D HA 0.562 5.091 4.640 -0.186 0.000 0.234 48 D C -0.644 175.694 176.300 0.064 0.000 1.112 48 D CA -3.793 50.166 54.000 -0.068 0.000 0.840 48 D CB 2.130 42.928 40.800 -0.004 0.000 1.078 48 D HN -0.317 8.020 8.370 0.142 0.118 0.486 49 P HA -0.159 4.611 4.420 0.377 -0.124 0.217 49 P C -0.489 176.879 177.300 0.114 0.000 1.151 49 P CA 2.011 65.195 63.100 0.140 0.000 0.849 49 P CB 0.338 32.065 31.700 0.045 0.000 0.787 50 L N -5.971 115.286 121.223 0.058 0.000 2.201 50 L HA -0.195 4.171 4.340 0.042 0.000 0.212 50 L C 1.231 178.132 176.870 0.051 0.000 1.105 50 L CA 1.923 56.789 54.840 0.044 0.000 0.775 50 L CB -0.214 41.859 42.059 0.022 0.000 0.913 50 L HN -0.639 7.704 8.230 0.030 -0.096 0.440 51 L N -5.635 115.628 121.223 0.067 0.000 2.357 51 L HA 0.184 4.550 4.340 0.043 0.000 0.211 51 L C 0.663 177.575 176.870 0.071 0.000 1.075 51 L CA 0.563 55.438 54.840 0.059 0.000 0.830 51 L CB 1.429 43.520 42.059 0.054 0.000 0.996 51 L HN -0.594 7.802 8.230 0.079 -0.118 0.467 52 T N -3.448 111.176 114.554 0.117 0.000 2.762 52 T HA 0.192 4.566 4.350 0.039 0.000 0.301 52 T C -2.850 171.911 174.700 0.101 0.000 1.299 52 T CA -1.319 60.829 62.100 0.080 0.000 1.005 52 T CB 2.070 70.968 68.868 0.049 0.000 1.377 52 T HN -0.145 8.199 8.240 0.173 0.000 0.504 53 S N -0.521 115.132 115.700 -0.078 0.000 2.618 53 S HA 0.574 4.999 4.470 -0.076 0.000 0.277 53 S C -1.313 173.051 174.600 -0.394 0.000 1.138 53 S CA -2.407 55.694 58.200 -0.165 0.000 0.844 53 S CB 1.596 64.778 63.200 -0.031 0.000 1.127 53 S HN -0.174 8.075 8.310 -0.101 0.000 0.474 54 P HA -0.192 3.973 4.420 -0.426 0.000 0.216 54 P C 1.396 178.594 177.300 -0.169 0.000 1.150 54 P CA 2.729 65.642 63.100 -0.310 0.000 0.843 54 P CB -0.067 31.533 31.700 -0.167 0.000 0.787 55 E N -3.531 116.603 120.200 -0.109 0.000 2.106 55 E HA -0.189 4.128 4.350 -0.054 0.000 0.192 55 E C 2.737 179.299 176.600 -0.063 0.000 0.984 55 E CA 3.338 59.699 56.400 -0.064 0.000 0.806 55 E CB -0.848 28.830 29.700 -0.038 0.000 0.750 55 E HN 0.493 8.781 8.360 -0.101 0.012 0.458 56 T N 3.805 118.313 114.554 -0.077 0.000 2.674 56 T HA -0.323 4.004 4.350 -0.038 0.000 0.265 56 T C 1.960 176.621 174.700 -0.066 0.000 1.039 56 T CA 4.723 66.787 62.100 -0.060 0.000 1.150 56 T CB -0.350 68.485 68.868 -0.056 0.000 0.864 56 T HN -0.327 7.773 8.240 -0.094 0.084 0.427 57 L N 0.526 121.684 121.223 -0.109 0.000 1.994 57 L HA -0.439 3.859 4.340 -0.070 0.000 0.208 57 L C 1.660 178.494 176.870 -0.060 0.000 1.071 57 L CA 3.438 58.219 54.840 -0.099 0.000 0.745 57 L CB -0.609 41.350 42.059 -0.167 0.000 0.892 57 L HN -0.055 8.078 8.230 -0.162 0.000 0.431 58 R N -1.196 119.265 120.500 -0.065 0.000 2.096 58 R HA -0.434 3.892 4.340 -0.023 0.000 0.240 58 R C 2.340 178.635 176.300 -0.009 0.000 1.139 58 R CA 3.697 59.778 56.100 -0.032 0.000 0.952 58 R CB -0.316 29.962 30.300 -0.036 0.000 0.854 58 R HN 0.343 8.450 8.270 -0.094 0.107 0.436 59 G N -2.287 106.503 108.800 -0.017 0.000 2.491 59 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.218 59 G HA3 -0.366 3.587 3.960 -0.011 0.000 0.218 59 G C 0.779 175.683 174.900 0.007 0.000 1.180 59 G CA 1.905 47.002 45.100 -0.005 0.000 0.774 59 G HN 0.113 8.274 8.290 -0.032 0.110 0.562 60 A N 2.727 125.549 122.820 0.003 0.000 1.908 60 A HA -0.255 4.217 4.320 0.016 -0.141 0.218 60 A C 2.293 179.905 177.584 0.047 0.000 1.181 60 A CA 2.621 54.668 52.037 0.017 0.000 0.627 60 A CB -0.501 18.504 19.000 0.007 0.000 0.818 60 A HN -0.092 8.052 8.150 -0.011 0.000 0.445 61 I N -1.035 119.567 120.570 0.054 0.000 2.226 61 I HA -0.587 3.676 4.170 0.154 0.000 0.245 61 I C 1.787 178.004 176.117 0.167 0.000 1.100 61 I CA 4.529 65.901 61.300 0.120 0.000 1.374 61 I CB -0.230 37.813 38.000 0.071 0.000 1.057 61 I HN -0.105 8.120 8.210 0.025 0.000 0.413 62 E N 0.824 121.078 120.200 0.091 0.000 2.077 62 E HA -0.378 4.229 4.350 0.080 -0.210 0.193 62 E C 2.297 178.913 176.600 0.026 0.000 0.989 62 E CA 2.923 59.359 56.400 0.060 0.000 0.800 62 E CB -0.126 29.592 29.700 0.031 0.000 0.746 62 E HN -0.048 8.347 8.360 0.059 0.000 0.452 63 D N -0.909 119.507 120.400 0.026 0.000 2.117 63 D HA -0.249 4.387 4.640 -0.007 0.000 0.197 63 D C 2.055 178.356 176.300 0.001 0.000 0.987 63 D CA 2.572 56.576 54.000 0.007 0.000 0.829 63 D CB -0.279 40.527 40.800 0.011 0.000 0.961 63 D HN -0.074 8.234 8.370 0.033 0.083 0.460 64 M N -2.490 117.135 119.600 0.041 0.000 2.080 64 M HA -0.240 4.253 4.480 0.022 0.000 0.260 64 M C 1.183 177.411 176.300 -0.120 0.000 1.068 64 M CA 2.445 57.770 55.300 0.043 0.000 1.109 64 M CB 1.143 33.864 32.600 0.203 0.000 1.342 64 M HN -0.209 8.050 8.290 0.077 0.077 0.405 65 G N -2.222 106.461 108.800 -0.196 0.000 2.614 65 G HA2 -0.178 3.758 3.960 -0.215 0.000 0.223 65 G HA3 -0.178 3.518 3.960 -0.441 0.000 0.223 65 G C -1.682 172.735 174.900 -0.804 0.000 1.171 65 G CA -0.460 44.397 45.100 -0.404 0.000 0.938 65 G HN -0.401 7.888 8.290 -0.001 0.000 0.561 66 F N -2.396 117.549 119.950 -0.008 0.000 2.626 66 F HA 0.197 4.720 4.527 -0.007 0.000 0.311 66 F C -1.488 174.306 175.800 -0.009 0.000 1.088 66 F CA -1.408 56.587 58.000 -0.008 0.000 0.949 66 F CB 3.449 42.444 39.000 -0.008 0.000 1.322 66 F HN -0.874 7.451 8.300 0.042 0.000 0.461 67 D N 1.541 122.050 120.400 0.181 0.000 2.416 67 D HA 0.008 4.688 4.640 0.066 0.000 0.240 67 D C -1.228 175.127 176.300 0.092 0.000 1.250 67 D CA -0.322 53.737 54.000 0.097 0.000 0.967 67 D CB 0.327 41.168 40.800 0.069 0.000 1.059 67 D HN 0.223 8.727 8.370 0.224 0.000 0.512 68 A N 6.941 129.807 122.820 0.077 0.000 2.260 68 A HA 0.630 5.141 4.320 0.043 -0.165 0.308 68 A C -1.311 176.286 177.584 0.023 0.000 1.254 68 A CA -1.353 50.714 52.037 0.049 0.000 0.874 68 A CB 1.909 20.941 19.000 0.053 0.000 1.153 68 A HN -0.220 7.974 8.150 0.073 0.000 0.527 69 T N 3.922 118.483 114.554 0.011 0.000 2.923 69 T HA 0.364 4.715 4.350 0.001 0.000 0.311 69 T C -1.563 173.135 174.700 -0.003 0.000 1.183 69 T CA -1.540 60.562 62.100 0.004 0.000 1.020 69 T CB 2.436 71.309 68.868 0.008 0.000 1.165 69 T HN 0.318 8.564 8.240 0.010 0.000 0.482 70 L N 3.744 124.963 121.223 -0.006 0.000 2.452 70 L HA -0.052 4.280 4.340 -0.013 0.000 0.267 70 L C 1.283 178.153 176.870 -0.001 0.000 1.188 70 L CA 0.655 55.491 54.840 -0.008 0.000 0.821 70 L CB 0.882 42.937 42.059 -0.007 0.000 1.102 70 L HN 0.413 8.640 8.230 -0.006 0.000 0.470 71 S N 0.757 116.457 115.700 0.001 0.000 2.383 71 S HA -0.261 4.211 4.470 0.002 0.000 0.229 71 S C -0.244 174.360 174.600 0.006 0.000 1.030 71 S CA 2.432 60.635 58.200 0.003 0.000 1.002 71 S CB 0.597 63.800 63.200 0.006 0.000 0.829 71 S HN 0.483 8.793 8.310 -0.000 0.000 0.467 72 D N 0.000 120.404 120.400 0.007 0.000 6.856 72 D HA 0.000 4.644 4.640 0.007 0.000 0.175 72 D CA 0.000 54.005 54.000 0.009 0.000 0.868 72 D CB 0.000 40.806 40.800 0.011 0.000 0.688 72 D HN 0.000 8.364 8.370 0.008 0.011 0.683