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 2asy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATLLQLHFA FNGPFGDAMA EQLKPLAESI NQEPGFLWKV WTESEKNHEA DATA SEQUENCE GGIYLFTDEK SALAYLEKHT ARLKNLGVEE VVAKVFDVNE PLSQINQAKL DATA SEQUENCE A 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 4.442 4.480 -0.064 0.000 0.227 1 M C 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 A N 0.149 122.951 122.820 -0.030 0.000 2.791 2 A HA -0.293 4.047 4.320 0.033 0.000 0.292 2 A C -0.903 176.665 177.584 -0.026 0.000 1.487 2 A CA 0.667 52.711 52.037 0.012 0.000 0.760 2 A CB -1.333 17.700 19.000 0.056 0.000 1.031 2 A HN -0.017 8.104 8.150 -0.047 0.000 0.503 3 T N -0.167 114.347 114.554 -0.066 0.000 2.851 3 T HA -0.096 4.182 4.350 -0.120 0.000 0.298 3 T C -0.385 174.209 174.700 -0.177 0.000 0.977 3 T CA 1.364 63.396 62.100 -0.113 0.000 1.126 3 T CB 1.107 69.917 68.868 -0.097 0.000 0.916 3 T HN -0.312 7.891 8.240 -0.062 0.000 0.529 4 L N 8.102 129.174 121.223 -0.252 0.000 2.260 4 L HA 0.311 4.612 4.340 -0.290 -0.135 0.289 4 L C -1.928 174.686 176.870 -0.427 0.000 1.057 4 L CA -0.312 54.333 54.840 -0.325 0.000 0.811 4 L CB 1.177 43.043 42.059 -0.321 0.000 1.184 4 L HN 0.381 8.452 8.230 -0.264 0.000 0.429 5 L N 6.130 127.120 121.223 -0.388 0.000 2.370 5 L HA 0.774 5.034 4.340 -0.299 -0.099 0.266 5 L C -2.096 174.634 176.870 -0.233 0.000 1.002 5 L CA -1.966 52.668 54.840 -0.342 0.000 0.818 5 L CB 4.403 46.205 42.059 -0.428 0.000 1.325 5 L HN 0.990 8.848 8.230 -0.432 0.113 0.418 6 Q N 1.475 121.231 119.800 -0.074 0.000 2.267 6 Q HA 0.156 4.515 4.340 0.030 0.000 0.255 6 Q C -1.452 174.546 176.000 -0.003 0.000 0.923 6 Q CA 0.079 55.898 55.803 0.027 0.000 0.925 6 Q CB 1.462 30.277 28.738 0.128 0.000 1.195 6 Q HN 0.559 8.799 8.270 -0.049 0.000 0.417 7 L N 6.108 127.374 121.223 0.071 0.000 2.620 7 L HA 0.507 5.009 4.340 0.040 -0.139 0.261 7 L C -3.044 173.939 176.870 0.187 0.000 0.978 7 L CA 0.049 54.940 54.840 0.085 0.000 0.897 7 L CB 1.859 43.956 42.059 0.063 0.000 1.207 7 L HN 0.975 9.152 8.230 0.084 0.103 0.425 8 H N 0.561 119.626 119.070 -0.008 0.000 3.037 8 H HA 0.530 4.944 4.556 -0.237 0.000 0.355 8 H C -2.780 172.576 175.328 0.046 0.000 1.263 8 H CA -1.651 54.342 56.048 -0.093 0.000 1.129 8 H CB 2.820 32.512 29.762 -0.117 0.000 1.861 8 H HN 0.447 8.814 8.280 0.144 0.000 0.546 9 F N -4.156 115.736 119.950 -0.097 0.000 2.715 9 F HA 0.540 4.918 4.527 -0.249 0.000 0.318 9 F C -2.454 173.344 175.800 -0.003 0.000 1.141 9 F CA -2.102 55.821 58.000 -0.129 0.000 0.950 9 F CB 2.291 41.234 39.000 -0.094 0.000 1.374 9 F HN 0.265 8.165 8.300 -0.666 0.000 0.477 10 A N -2.225 120.726 122.820 0.219 0.000 2.386 10 A HA -0.005 4.505 4.320 0.156 -0.097 0.248 10 A C -1.792 175.957 177.584 0.274 0.000 1.082 10 A CA -0.485 51.669 52.037 0.195 0.000 0.789 10 A CB 0.621 19.715 19.000 0.158 0.000 1.025 10 A HN 0.545 8.842 8.150 0.245 0.000 0.490 11 F N 1.168 121.171 119.950 0.089 0.000 2.403 11 F HA -0.122 4.453 4.527 0.080 0.000 0.320 11 F C 0.539 176.402 175.800 0.105 0.000 1.176 11 F CA 1.246 59.293 58.000 0.079 0.000 1.206 11 F CB 1.084 40.099 39.000 0.024 0.000 1.235 11 F HN -0.085 8.356 8.300 0.366 0.078 0.565 12 N N -0.933 117.451 118.700 -0.527 0.000 2.818 12 N HA -0.295 4.263 4.740 -0.465 -0.097 0.250 12 N C -1.418 173.967 175.510 -0.207 0.000 1.108 12 N CA 0.558 53.423 53.050 -0.308 0.000 0.745 12 N CB -1.252 37.223 38.487 -0.020 0.000 1.104 12 N HN 0.566 8.074 8.380 -1.455 0.000 0.557 13 G N -1.775 106.914 108.800 -0.185 0.000 2.564 13 G HA2 0.087 3.843 3.960 -0.130 0.000 0.212 13 G HA3 0.087 4.029 3.960 -0.031 0.000 0.212 13 G C -1.720 173.027 174.900 -0.255 0.000 1.199 13 G CA 0.513 45.533 45.100 -0.132 0.000 0.832 13 G HN 0.305 8.421 8.290 -0.211 0.047 0.565 14 P HA 0.400 4.538 4.420 -0.470 0.000 0.301 14 P C -0.533 176.485 177.300 -0.470 0.000 1.309 14 P CA -1.572 61.322 63.100 -0.342 0.000 0.782 14 P CB 1.556 33.193 31.700 -0.104 0.000 1.282 15 F N -3.256 116.602 119.950 -0.153 0.000 2.259 15 F HA -0.107 4.283 4.527 -0.228 0.000 0.298 15 F C 1.262 176.898 175.800 -0.272 0.000 1.088 15 F CA 1.816 59.705 58.000 -0.185 0.000 1.358 15 F CB -0.099 38.861 39.000 -0.066 0.000 1.040 15 F HN -0.019 8.127 8.300 -0.256 0.000 0.505 16 G N -1.801 107.003 108.800 0.007 0.000 3.709 16 G HA2 -0.150 3.823 3.960 0.022 0.000 0.196 16 G HA3 -0.150 3.967 3.960 0.262 0.000 0.196 16 G C 0.093 175.107 174.900 0.191 0.000 1.177 16 G CA -0.113 45.049 45.100 0.103 0.000 0.906 16 G HN -0.468 7.849 8.290 0.071 0.015 0.416 17 D N 3.373 123.881 120.400 0.180 0.000 2.265 17 D HA -0.257 4.468 4.640 0.142 0.000 0.208 17 D C 1.769 178.150 176.300 0.135 0.000 0.977 17 D CA 2.558 56.646 54.000 0.146 0.000 0.871 17 D CB -0.289 40.582 40.800 0.118 0.000 0.925 17 D HN 0.387 8.876 8.370 0.199 0.000 0.485 18 A N -1.055 121.849 122.820 0.141 0.000 2.032 18 A HA -0.201 4.187 4.320 0.114 0.000 0.221 18 A C 1.040 178.711 177.584 0.145 0.000 1.165 18 A CA 2.721 54.835 52.037 0.129 0.000 0.645 18 A CB -0.634 18.434 19.000 0.113 0.000 0.807 18 A HN 0.269 8.475 8.150 0.151 0.035 0.453 19 M N -4.524 115.172 119.600 0.160 0.000 2.553 19 M HA -0.130 4.446 4.480 0.160 0.000 0.255 19 M C 2.545 178.925 176.300 0.134 0.000 1.181 19 M CA 1.049 56.443 55.300 0.157 0.000 1.210 19 M CB 0.021 32.717 32.600 0.161 0.000 1.280 19 M HN -0.176 8.057 8.290 0.165 0.156 0.495 20 A N -1.583 121.320 122.820 0.137 0.000 1.986 20 A HA -0.298 4.092 4.320 0.116 0.000 0.220 20 A C 0.885 178.526 177.584 0.096 0.000 1.171 20 A CA 2.871 54.978 52.037 0.117 0.000 0.640 20 A CB -0.229 18.841 19.000 0.117 0.000 0.811 20 A HN -0.460 7.869 8.150 0.157 -0.085 0.451 21 E N -5.304 114.952 120.200 0.093 0.000 2.940 21 E HA 0.010 4.401 4.350 0.068 0.000 0.203 21 E C 2.182 178.826 176.600 0.072 0.000 0.995 21 E CA 0.350 56.794 56.400 0.074 0.000 1.396 21 E CB 1.659 31.397 29.700 0.063 0.000 1.310 21 E HN -0.241 8.046 8.360 0.103 0.135 0.613 22 Q N -0.509 119.339 119.800 0.079 0.000 2.515 22 Q HA -0.172 4.205 4.340 0.061 0.000 0.212 22 Q C 2.128 178.175 176.000 0.078 0.000 0.970 22 Q CA 1.902 57.749 55.803 0.074 0.000 0.941 22 Q CB -0.092 28.694 28.738 0.080 0.000 0.998 22 Q HN 0.329 8.552 8.270 0.088 0.101 0.518 23 L N -0.103 121.174 121.223 0.090 0.000 2.162 23 L HA -0.126 4.273 4.340 0.099 0.000 0.205 23 L C 1.305 178.221 176.870 0.077 0.000 1.086 23 L CA 1.744 56.641 54.840 0.096 0.000 0.778 23 L CB -0.019 42.108 42.059 0.114 0.000 0.928 23 L HN -0.584 7.614 8.230 0.094 0.088 0.446 24 K N -0.088 120.355 120.400 0.072 0.000 2.001 24 K HA -0.214 4.144 4.320 0.065 0.000 0.214 24 K C -0.758 175.868 176.600 0.044 0.000 1.050 24 K CA 4.710 61.033 56.287 0.059 0.000 0.934 24 K CB -1.454 31.079 32.500 0.055 0.000 0.718 24 K HN -0.443 7.853 8.250 0.076 0.000 0.443 25 P HA 0.150 4.583 4.420 0.022 0.000 0.252 25 P C -0.305 177.010 177.300 0.026 0.000 1.218 25 P CA 0.908 64.024 63.100 0.027 0.000 0.807 25 P CB 0.248 31.963 31.700 0.025 0.000 1.072 26 L N -4.069 117.175 121.223 0.035 0.000 2.731 26 L HA 0.457 4.810 4.340 0.022 0.000 0.240 26 L C 1.163 178.053 176.870 0.033 0.000 1.120 26 L CA -0.760 54.098 54.840 0.031 0.000 0.913 26 L CB -0.138 41.942 42.059 0.035 0.000 1.213 26 L HN -0.705 7.551 8.230 0.044 0.000 0.515 27 A N 1.275 124.122 122.820 0.045 0.000 1.915 27 A HA -0.513 3.850 4.320 0.073 0.000 0.220 27 A C 1.193 178.798 177.584 0.035 0.000 1.198 27 A CA 4.300 56.371 52.037 0.056 0.000 0.647 27 A CB -0.618 18.424 19.000 0.070 0.000 0.825 27 A HN -0.141 8.037 8.150 0.047 0.000 0.456 28 E N -4.192 116.020 120.200 0.019 0.000 2.268 28 E HA -0.285 4.224 4.350 0.016 -0.149 0.195 28 E C 1.874 178.473 176.600 -0.001 0.000 0.995 28 E CA 2.227 58.630 56.400 0.006 0.000 0.836 28 E CB -0.817 28.876 29.700 -0.012 0.000 0.763 28 E HN 0.261 8.630 8.360 0.016 0.000 0.491 29 S N 0.360 116.061 115.700 0.001 0.000 2.452 29 S HA 0.018 4.482 4.470 -0.009 0.000 0.225 29 S C 1.872 176.466 174.600 -0.010 0.000 1.057 29 S CA 3.119 61.316 58.200 -0.004 0.000 0.949 29 S CB 1.387 64.588 63.200 0.002 0.000 0.836 29 S HN 0.008 8.147 8.310 0.008 0.175 0.518 30 I N -1.105 119.465 120.570 0.001 0.000 2.193 30 I HA -0.375 3.791 4.170 -0.008 0.000 0.240 30 I C 1.291 177.396 176.117 -0.021 0.000 1.084 30 I CA 3.190 64.489 61.300 -0.001 0.000 1.365 30 I CB -0.227 37.787 38.000 0.023 0.000 1.064 30 I HN 0.512 8.612 8.210 0.012 0.117 0.410 31 N N -2.004 116.685 118.700 -0.019 0.000 2.415 31 N HA -0.130 4.565 4.740 -0.076 0.000 0.176 31 N C 0.502 175.931 175.510 -0.136 0.000 1.042 31 N CA 0.828 53.830 53.050 -0.079 0.000 0.902 31 N CB 0.793 39.231 38.487 -0.082 0.000 0.986 31 N HN -0.490 7.894 8.380 0.006 0.000 0.447 32 Q N -5.116 114.639 119.800 -0.075 0.000 2.429 32 Q HA -0.423 4.114 4.340 -0.036 -0.219 0.232 32 Q C -2.330 173.647 176.000 -0.039 0.000 0.724 32 Q CA 1.547 57.307 55.803 -0.071 0.000 1.287 32 Q CB -1.447 27.224 28.738 -0.112 0.000 1.429 32 Q HN -0.385 7.836 8.270 -0.039 0.025 0.721 33 E N -4.438 115.763 120.200 0.002 0.000 2.199 33 E HA 0.364 4.906 4.350 0.320 0.000 0.269 33 E C -1.664 175.039 176.600 0.170 0.000 0.899 33 E CA -3.491 53.030 56.400 0.201 0.000 0.772 33 E CB 0.174 30.068 29.700 0.324 0.000 1.155 33 E HN -0.853 7.415 8.360 -0.043 0.066 0.408 34 P HA -0.022 4.370 4.420 -0.047 0.000 0.211 34 P C 0.964 178.245 177.300 -0.031 0.000 1.188 34 P CA 1.617 64.699 63.100 -0.031 0.000 0.904 34 P CB 0.759 32.355 31.700 -0.174 0.000 0.765 35 G N -4.074 104.622 108.800 -0.173 0.000 2.604 35 G HA2 -0.319 3.328 3.960 -0.522 0.000 0.205 35 G HA3 -0.319 3.729 3.960 0.147 0.000 0.205 35 G C 0.236 175.105 174.900 -0.051 0.000 1.186 35 G CA 0.525 45.529 45.100 -0.160 0.000 0.753 35 G HN -0.037 8.071 8.290 -0.303 0.000 0.526 36 F N -3.349 116.505 119.950 -0.161 0.000 2.532 36 F HA -0.387 4.104 4.527 -0.059 0.000 0.710 36 F C -0.027 175.780 175.800 0.013 0.000 0.487 36 F CA 3.119 61.062 58.000 -0.095 0.000 0.805 36 F CB -1.299 37.605 39.000 -0.160 0.000 1.658 36 F HN -0.577 7.577 8.300 -0.128 0.069 0.269 37 L N -3.566 117.792 121.223 0.225 0.000 2.130 37 L HA -0.028 4.482 4.340 0.285 0.000 0.200 37 L C 0.347 177.506 176.870 0.481 0.000 1.075 37 L CA 1.548 56.567 54.840 0.298 0.000 0.768 37 L CB 0.496 42.710 42.059 0.260 0.000 0.933 37 L HN -0.417 7.831 8.230 0.157 0.076 0.451 38 W N -7.234 114.206 121.300 0.234 0.000 2.826 38 W HA 0.262 5.017 4.660 0.158 0.000 0.410 38 W C -3.082 173.575 176.519 0.229 0.000 1.128 38 W CA -1.105 56.378 57.345 0.229 0.000 1.176 38 W CB 0.951 30.570 29.460 0.265 0.000 1.475 38 W HN -0.738 7.538 8.180 0.159 0.000 0.588 39 K N -1.479 119.143 120.400 0.370 0.000 2.349 39 K HA 0.208 4.151 4.320 -0.629 0.000 0.243 39 K C -1.586 174.809 176.600 -0.341 0.000 1.058 39 K CA -2.142 54.030 56.287 -0.193 0.000 0.871 39 K CB 3.036 35.535 32.500 -0.001 0.000 1.337 39 K HN -0.167 8.481 8.250 0.663 0.000 0.469 40 V N 1.341 120.822 119.914 -0.721 0.000 2.385 40 V HA 0.061 3.862 4.120 -0.532 0.000 0.269 40 V C -0.459 175.572 176.094 -0.105 0.000 1.043 40 V CA -0.970 61.037 62.300 -0.487 0.000 0.906 40 V CB 0.015 31.597 31.823 -0.401 0.000 0.995 40 V HN 0.289 8.013 8.190 -0.775 0.000 0.467 41 W N 7.420 128.761 121.300 0.067 0.000 2.102 41 W HA 0.341 5.025 4.660 0.040 0.000 0.357 41 W C -1.685 174.866 176.519 0.053 0.000 0.717 41 W CA -2.602 54.780 57.345 0.061 0.000 2.518 41 W CB -1.337 28.166 29.460 0.073 0.000 2.010 41 W HN 0.065 7.717 8.180 -0.879 0.000 0.672 42 T N 2.374 116.950 114.554 0.036 0.000 2.893 42 T HA 0.241 4.640 4.350 0.081 0.000 0.293 42 T C -1.651 173.051 174.700 0.003 0.000 1.027 42 T CA -0.371 61.730 62.100 0.001 0.000 0.988 42 T CB 3.095 71.888 68.868 -0.124 0.000 1.043 42 T HN -0.859 7.313 8.240 -0.009 0.063 0.461 43 E N 3.327 123.531 120.200 0.007 0.000 2.388 43 E HA 0.075 4.419 4.350 -0.010 0.000 0.289 43 E C -2.133 174.417 176.600 -0.083 0.000 0.944 43 E CA -0.267 56.128 56.400 -0.008 0.000 0.792 43 E CB 2.557 32.291 29.700 0.056 0.000 1.239 43 E HN 0.225 8.595 8.360 0.018 0.000 0.412 44 S N 7.109 122.700 115.700 -0.182 0.000 2.461 44 S HA 0.413 4.756 4.470 -0.210 0.000 0.216 44 S C 0.246 174.556 174.600 -0.482 0.000 1.201 44 S CA -0.492 57.563 58.200 -0.242 0.000 1.171 44 S CB 1.392 64.514 63.200 -0.129 0.000 1.169 44 S HN 0.407 8.612 8.310 -0.176 0.000 0.456 45 E N 8.899 128.673 120.200 -0.710 0.000 2.110 45 E HA -0.384 3.004 4.350 -1.604 0.000 0.193 45 E C 0.420 176.619 176.600 -0.668 0.000 0.988 45 E CA 2.953 58.753 56.400 -1.000 0.000 0.804 45 E CB -0.473 28.747 29.700 -0.800 0.000 0.745 45 E HN 0.649 8.678 8.360 -0.551 0.000 0.458 46 K N -3.389 116.793 120.400 -0.363 0.000 2.209 46 K HA -0.249 3.965 4.320 -0.176 0.000 0.204 46 K C 0.809 177.389 176.600 -0.035 0.000 1.048 46 K CA 2.063 58.244 56.287 -0.176 0.000 0.940 46 K CB -0.778 31.668 32.500 -0.090 0.000 0.729 46 K HN -0.022 8.030 8.250 -0.314 0.009 0.451 47 N N -2.266 116.395 118.700 -0.064 0.000 2.392 47 N HA -0.126 4.676 4.740 0.104 0.000 0.177 47 N C -0.866 174.751 175.510 0.180 0.000 1.066 47 N CA -0.116 52.969 53.050 0.059 0.000 0.895 47 N CB 0.956 39.445 38.487 0.003 0.000 0.988 47 N HN -0.623 7.516 8.380 -0.168 0.140 0.457 48 H N -5.655 113.377 119.070 -0.063 0.000 2.839 48 H HA -0.447 4.123 4.556 0.024 0.000 0.298 48 H C -1.976 173.421 175.328 0.116 0.000 1.224 48 H CA 1.479 57.552 56.048 0.042 0.000 1.144 48 H CB -2.633 27.178 29.762 0.082 0.000 1.372 48 H HN -0.086 7.856 8.280 -0.258 0.183 0.408 49 E N -1.265 119.004 120.200 0.115 0.000 2.366 49 E HA 0.564 5.169 4.350 0.142 -0.170 0.278 49 E C -3.197 173.412 176.600 0.015 0.000 0.923 49 E CA -0.880 55.580 56.400 0.100 0.000 0.761 49 E CB 4.751 34.510 29.700 0.099 0.000 1.231 49 E HN -0.373 7.959 8.360 -0.029 0.010 0.443 50 A N 3.531 126.288 122.820 -0.104 0.000 2.414 50 A HA 0.611 4.865 4.320 -0.109 0.000 0.286 50 A C -2.007 175.278 177.584 -0.499 0.000 1.073 50 A CA -0.893 51.014 52.037 -0.217 0.000 0.727 50 A CB 2.171 21.129 19.000 -0.070 0.000 1.215 50 A HN 1.012 8.943 8.150 -0.186 0.107 0.430 51 G N 0.863 109.512 108.800 -0.253 0.000 2.347 51 G HA2 -0.018 3.838 3.960 -0.174 0.000 0.321 51 G HA3 -0.018 3.888 3.960 -0.232 -0.085 0.321 51 G C -1.963 172.877 174.900 -0.099 0.000 1.412 51 G CA -0.030 44.956 45.100 -0.191 0.000 0.990 51 G HN -0.316 7.880 8.290 -0.157 0.000 0.637 52 G N -2.906 105.849 108.800 -0.076 0.000 3.111 52 G HA2 0.527 4.368 3.960 -0.199 0.000 0.158 52 G HA3 0.527 4.360 3.960 -0.211 0.000 0.158 52 G C -2.694 172.171 174.900 -0.059 0.000 1.161 52 G CA -0.220 44.796 45.100 -0.140 0.000 1.025 52 G HN 0.080 8.364 8.290 -0.011 0.000 0.619 53 I N -0.084 120.449 120.570 -0.062 0.000 2.499 53 I HA 0.893 5.207 4.170 -0.022 -0.157 0.288 53 I C -0.873 175.226 176.117 -0.030 0.000 1.048 53 I CA -2.435 58.858 61.300 -0.012 0.000 1.062 53 I CB 2.090 40.119 38.000 0.048 0.000 1.238 53 I HN 0.231 8.352 8.210 -0.148 0.000 0.426 54 Y N 1.407 121.470 120.300 -0.395 0.000 2.689 54 Y HA 0.415 4.041 4.550 -1.541 0.000 0.333 54 Y C -2.759 172.615 175.900 -0.877 0.000 1.190 54 Y CA -2.698 54.779 58.100 -1.037 0.000 1.063 54 Y CB 1.723 39.615 38.460 -0.946 0.000 1.294 54 Y HN 0.894 8.965 8.280 -0.348 0.000 0.466 55 L N 0.262 120.710 121.223 -1.293 0.000 2.305 55 L HA 0.716 5.076 4.340 -0.426 -0.275 0.281 55 L C -0.739 175.952 176.870 -0.299 0.000 1.085 55 L CA 0.271 54.736 54.840 -0.625 0.000 0.813 55 L CB 0.363 42.207 42.059 -0.358 0.000 1.157 55 L HN 0.371 6.983 8.230 -2.698 0.000 0.436 56 F N 4.587 124.318 119.950 -0.366 0.000 2.538 56 F HA 0.632 5.278 4.527 -0.107 -0.184 0.325 56 F C 0.811 176.518 175.800 -0.156 0.000 1.066 56 F CA -1.890 55.971 58.000 -0.231 0.000 0.946 56 F CB 4.745 43.561 39.000 -0.306 0.000 1.199 56 F HN 1.065 9.176 8.300 -0.120 0.117 0.473 57 T N 2.713 117.051 114.554 -0.360 0.000 2.792 57 T HA -0.398 3.744 4.350 -0.347 0.000 0.268 57 T C -1.352 173.201 174.700 -0.245 0.000 1.059 57 T CA 3.480 65.331 62.100 -0.414 0.000 1.136 57 T CB 0.152 68.508 68.868 -0.854 0.000 0.846 57 T HN 0.309 8.071 8.240 -0.797 0.000 0.489 58 D N -8.002 112.363 120.400 -0.059 0.000 2.913 58 D HA 0.149 4.745 4.640 -0.073 0.000 0.293 58 D C -0.516 175.786 176.300 0.004 0.000 1.238 58 D CA -0.840 53.128 54.000 -0.053 0.000 0.738 58 D CB 1.609 42.342 40.800 -0.111 0.000 1.254 58 D HN -0.781 7.614 8.370 0.126 0.050 0.429 59 E N -0.449 119.716 120.200 -0.058 0.000 2.086 59 E HA -0.223 4.058 4.350 -0.116 0.000 0.190 59 E C 1.373 177.924 176.600 -0.082 0.000 0.975 59 E CA 3.102 59.450 56.400 -0.087 0.000 0.813 59 E CB -0.012 29.636 29.700 -0.086 0.000 0.768 59 E HN 0.558 8.877 8.360 -0.068 0.000 0.457 60 K N -0.881 119.480 120.400 -0.064 0.000 2.057 60 K HA -0.305 3.988 4.320 -0.045 0.000 0.207 60 K C 2.438 179.007 176.600 -0.052 0.000 1.049 60 K CA 2.759 59.015 56.287 -0.052 0.000 0.931 60 K CB -0.573 31.900 32.500 -0.045 0.000 0.714 60 K HN -0.079 8.133 8.250 -0.063 0.000 0.440 61 S N -0.938 114.715 115.700 -0.077 0.000 2.406 61 S HA -0.215 4.195 4.470 -0.100 0.000 0.228 61 S C 1.487 175.996 174.600 -0.151 0.000 1.020 61 S CA 1.699 59.809 58.200 -0.151 0.000 0.965 61 S CB -0.205 62.826 63.200 -0.283 0.000 0.798 61 S HN 0.411 9.122 8.310 -0.070 -0.443 0.488 62 A N 2.295 124.990 122.820 -0.209 0.000 1.865 62 A HA -0.365 3.210 4.320 -1.242 0.000 0.217 62 A C 1.810 179.225 177.584 -0.281 0.000 1.191 62 A CA 3.212 54.913 52.037 -0.559 0.000 0.623 62 A CB -0.591 18.112 19.000 -0.495 0.000 0.826 62 A HN -0.584 7.381 8.150 -0.106 0.121 0.444 63 L N -7.063 114.078 121.223 -0.137 0.000 2.217 63 L HA -0.156 4.133 4.340 -0.084 0.000 0.211 63 L C 1.637 178.512 176.870 0.007 0.000 1.107 63 L CA 2.481 57.282 54.840 -0.064 0.000 0.783 63 L CB -0.485 41.547 42.059 -0.045 0.000 0.919 63 L HN -0.673 7.483 8.230 -0.124 0.000 0.442 64 A N -1.163 121.698 122.820 0.067 0.000 1.970 64 A HA -0.119 4.251 4.320 0.083 0.000 0.216 64 A C 2.082 179.803 177.584 0.229 0.000 1.170 64 A CA 2.338 54.466 52.037 0.151 0.000 0.645 64 A CB -0.446 18.680 19.000 0.211 0.000 0.816 64 A HN -0.734 7.418 8.150 0.043 0.024 0.447 65 Y N -2.500 117.781 120.300 -0.031 0.000 2.583 65 Y HA -0.155 4.410 4.550 0.025 0.000 0.293 65 Y C 1.660 177.594 175.900 0.056 0.000 1.157 65 Y CA 0.658 58.760 58.100 0.003 0.000 1.315 65 Y CB -0.769 37.728 38.460 0.062 0.000 1.021 65 Y HN 0.047 8.380 8.280 0.296 0.124 0.536 66 L N -1.846 119.459 121.223 0.138 0.000 2.141 66 L HA -0.115 4.392 4.340 0.278 0.000 0.209 66 L C 1.479 178.401 176.870 0.088 0.000 1.094 66 L CA 3.237 58.154 54.840 0.130 0.000 0.763 66 L CB -1.070 41.000 42.059 0.019 0.000 0.908 66 L HN -0.517 7.717 8.230 0.082 0.045 0.437 67 E N -0.538 119.680 120.200 0.030 0.000 2.274 67 E HA -0.355 3.982 4.350 -0.021 0.000 0.194 67 E C 1.999 178.565 176.600 -0.057 0.000 0.996 67 E CA 2.613 59.002 56.400 -0.018 0.000 0.840 67 E CB -0.420 29.265 29.700 -0.025 0.000 0.772 67 E HN -0.415 7.955 8.360 0.039 0.013 0.491 68 K N -0.104 120.237 120.400 -0.098 0.000 2.002 68 K HA -0.293 3.895 4.320 -0.220 0.000 0.209 68 K C 2.527 179.049 176.600 -0.130 0.000 1.048 68 K CA 2.664 58.825 56.287 -0.211 0.000 0.930 68 K CB -0.509 31.737 32.500 -0.422 0.000 0.714 68 K HN -0.506 7.539 8.250 -0.060 0.170 0.438 69 H N -1.810 117.208 119.070 -0.086 0.000 2.299 69 H HA -0.112 4.387 4.556 -0.096 0.000 0.302 69 H C 3.107 178.315 175.328 -0.200 0.000 1.078 69 H CA 3.703 59.682 56.048 -0.115 0.000 1.323 69 H CB 0.093 29.804 29.762 -0.085 0.000 1.381 69 H HN -0.487 7.851 8.280 0.097 0.000 0.498 70 T N 2.751 117.292 114.554 -0.021 0.000 2.737 70 T HA -0.454 3.786 4.350 -0.184 0.000 0.269 70 T C 1.248 175.885 174.700 -0.104 0.000 1.040 70 T CA 4.487 66.524 62.100 -0.104 0.000 1.142 70 T CB -0.056 68.771 68.868 -0.068 0.000 0.861 70 T HN 0.421 8.590 8.240 0.061 0.108 0.456 71 A N -0.273 122.496 122.820 -0.085 0.000 2.076 71 A HA -0.227 4.048 4.320 -0.074 0.000 0.220 71 A C 1.403 178.933 177.584 -0.091 0.000 1.160 71 A CA 2.545 54.532 52.037 -0.083 0.000 0.653 71 A CB -0.582 18.369 19.000 -0.083 0.000 0.801 71 A HN 0.070 8.052 8.150 -0.074 0.124 0.455 72 R N -3.204 117.231 120.500 -0.108 0.000 2.064 72 R HA -0.020 4.263 4.340 -0.094 0.000 0.221 72 R C 1.874 178.090 176.300 -0.140 0.000 1.136 72 R CA 1.992 58.023 56.100 -0.114 0.000 0.980 72 R CB 0.232 30.464 30.300 -0.114 0.000 0.876 72 R HN -0.430 7.609 8.270 -0.113 0.163 0.437 73 L N -2.566 118.543 121.223 -0.191 0.000 2.313 73 L HA 0.129 4.417 4.340 -0.192 -0.063 0.214 73 L C 1.824 178.607 176.870 -0.146 0.000 1.119 73 L CA 2.821 57.536 54.840 -0.210 0.000 0.809 73 L CB -0.729 41.124 42.059 -0.343 0.000 0.933 73 L HN -0.707 7.397 8.230 -0.211 0.000 0.449 74 K N -2.864 117.463 120.400 -0.122 0.000 2.211 74 K HA -0.273 3.998 4.320 -0.082 0.000 0.203 74 K C 0.862 177.418 176.600 -0.075 0.000 1.050 74 K CA 2.244 58.479 56.287 -0.087 0.000 0.945 74 K CB -0.528 31.929 32.500 -0.072 0.000 0.732 74 K HN 0.509 8.570 8.250 -0.129 0.112 0.451 75 N N -0.923 117.728 118.700 -0.081 0.000 2.197 75 N HA -0.081 4.625 4.740 -0.057 0.000 0.184 75 N C 0.848 176.314 175.510 -0.074 0.000 1.030 75 N CA 2.327 55.335 53.050 -0.069 0.000 0.851 75 N CB 0.626 39.073 38.487 -0.066 0.000 1.003 75 N HN -0.722 7.469 8.380 -0.093 0.133 0.430 76 L N -6.810 114.356 121.223 -0.096 0.000 2.781 76 L HA 0.535 4.822 4.340 -0.088 0.000 0.245 76 L C 0.538 177.325 176.870 -0.139 0.000 1.118 76 L CA -0.171 54.604 54.840 -0.109 0.000 0.918 76 L CB 1.276 43.266 42.059 -0.115 0.000 1.246 76 L HN -0.308 7.858 8.230 -0.107 0.000 0.526 77 G N -0.592 108.124 108.800 -0.140 0.000 2.722 77 G HA2 0.009 4.036 3.960 -0.188 0.000 0.201 77 G HA3 0.009 3.869 3.960 -0.170 -0.003 0.201 77 G C -1.420 173.418 174.900 -0.104 0.000 1.926 77 G CA 0.625 45.633 45.100 -0.153 0.000 0.872 77 G HN -0.300 7.792 8.290 -0.130 0.120 0.581 78 V N -0.760 119.106 119.914 -0.080 0.000 5.036 78 V HA 0.146 4.244 4.120 -0.036 0.000 0.136 78 V C -0.178 175.897 176.094 -0.032 0.000 1.061 78 V CA 0.686 62.965 62.300 -0.035 0.000 1.300 78 V CB 0.587 32.419 31.823 0.015 0.000 1.903 78 V HN -0.394 7.734 8.190 -0.104 0.000 0.543 79 E N -0.818 119.367 120.200 -0.026 0.000 3.045 79 E HA 0.185 4.516 4.350 -0.032 0.000 0.219 79 E C -1.475 175.096 176.600 -0.048 0.000 1.168 79 E CA 0.200 56.582 56.400 -0.029 0.000 1.067 79 E CB 1.649 31.341 29.700 -0.012 0.000 2.714 79 E HN 0.200 8.551 8.360 -0.014 0.000 0.562 80 E N -3.235 116.940 120.200 -0.042 0.000 2.430 80 E HA 0.136 4.435 4.350 -0.085 0.000 0.279 80 E C -1.965 174.608 176.600 -0.045 0.000 1.003 80 E CA -1.088 55.276 56.400 -0.059 0.000 0.801 80 E CB 3.504 33.176 29.700 -0.046 0.000 1.313 80 E HN -0.426 7.921 8.360 -0.023 0.000 0.459 81 V N 0.812 120.689 119.914 -0.061 0.000 2.583 81 V HA -0.066 4.215 4.120 0.084 -0.110 0.287 81 V C -0.034 176.026 176.094 -0.056 0.000 1.051 81 V CA -0.325 61.964 62.300 -0.019 0.000 1.010 81 V CB 0.348 32.138 31.823 -0.055 0.000 0.988 81 V HN 0.558 8.701 8.190 -0.079 0.000 0.478 82 V N 6.782 126.622 119.914 -0.122 0.000 2.334 82 V HA -0.012 4.063 4.120 -0.074 0.000 0.267 82 V C -1.925 174.153 176.094 -0.026 0.000 1.040 82 V CA -1.146 61.079 62.300 -0.126 0.000 0.866 82 V CB -1.366 30.278 31.823 -0.298 0.000 1.019 82 V HN 1.073 9.054 8.190 -0.172 0.106 0.468 83 A N 8.257 131.067 122.820 -0.017 0.000 2.375 83 A HA 0.503 4.968 4.320 0.004 -0.143 0.295 83 A C -1.547 176.021 177.584 -0.027 0.000 1.066 83 A CA -1.011 51.009 52.037 -0.027 0.000 0.722 83 A CB 2.593 21.542 19.000 -0.085 0.000 1.206 83 A HN -0.028 8.106 8.150 -0.026 0.000 0.435 84 K N 0.909 121.306 120.400 -0.005 0.000 2.480 84 K HA 0.320 4.626 4.320 -0.024 0.000 0.258 84 K C -2.314 174.283 176.600 -0.005 0.000 0.990 84 K CA -1.332 54.959 56.287 0.007 0.000 0.857 84 K CB 3.998 36.533 32.500 0.059 0.000 1.384 84 K HN 0.091 8.353 8.250 0.019 0.000 0.446 85 V N 1.390 121.293 119.914 -0.018 0.000 2.407 85 V HA 0.299 4.319 4.120 -0.167 0.000 0.291 85 V C -0.088 176.007 176.094 0.001 0.000 1.018 85 V CA -0.956 61.290 62.300 -0.090 0.000 0.842 85 V CB 0.243 31.983 31.823 -0.138 0.000 0.996 85 V HN 0.282 8.467 8.190 -0.008 0.000 0.426 86 F N 7.129 127.052 119.950 -0.045 0.000 2.452 86 F HA 0.486 4.997 4.527 -0.027 0.000 0.353 86 F C -1.428 174.360 175.800 -0.021 0.000 1.089 86 F CA -1.588 56.395 58.000 -0.028 0.000 1.080 86 F CB 1.298 40.285 39.000 -0.023 0.000 1.399 86 F HN 0.448 8.507 8.300 -0.402 0.000 0.492 87 D N -1.331 119.216 120.400 0.245 0.000 2.490 87 D HA 0.111 4.749 4.640 -0.004 0.000 0.232 87 D C -0.586 175.840 176.300 0.210 0.000 1.053 87 D CA -0.965 53.103 54.000 0.113 0.000 0.914 87 D CB 3.024 43.865 40.800 0.069 0.000 1.431 87 D HN -0.063 8.539 8.370 0.386 0.000 0.483 88 V N 1.716 121.704 119.914 0.123 0.000 2.427 88 V HA -0.081 4.155 4.120 0.194 0.000 0.268 88 V C -0.689 175.458 176.094 0.088 0.000 1.046 88 V CA -0.111 62.266 62.300 0.129 0.000 0.970 88 V CB 0.527 32.401 31.823 0.085 0.000 1.001 88 V HN 0.214 8.442 8.190 0.063 0.000 0.476 89 N N 8.080 126.830 118.700 0.084 0.000 2.678 89 N HA 0.112 4.880 4.740 0.046 0.000 0.231 89 N C 0.368 175.902 175.510 0.041 0.000 1.038 89 N CA -0.826 52.255 53.050 0.051 0.000 0.932 89 N CB 0.244 38.754 38.487 0.039 0.000 1.176 89 N HN 0.454 8.895 8.380 0.102 0.000 0.511 90 E N 5.303 125.525 120.200 0.037 0.000 2.150 90 E HA -0.119 4.253 4.350 0.037 0.000 0.193 90 E C -0.196 176.419 176.600 0.024 0.000 0.985 90 E CA 3.668 60.087 56.400 0.032 0.000 0.814 90 E CB -1.490 28.227 29.700 0.029 0.000 0.752 90 E HN 0.235 8.617 8.360 0.036 0.000 0.466 91 P HA -0.177 4.251 4.420 0.014 0.000 0.216 91 P C 0.524 177.832 177.300 0.013 0.000 1.153 91 P CA 2.376 65.485 63.100 0.015 0.000 0.858 91 P CB -0.327 31.380 31.700 0.012 0.000 0.789 92 L N -4.499 116.732 121.223 0.014 0.000 2.645 92 L HA 0.113 4.458 4.340 0.009 0.000 0.235 92 L C 1.581 178.460 176.870 0.015 0.000 1.150 92 L CA -0.298 54.549 54.840 0.011 0.000 0.911 92 L CB -1.122 40.941 42.059 0.006 0.000 1.077 92 L HN -0.695 7.529 8.230 0.016 0.016 0.438 93 S N 0.575 116.287 115.700 0.020 0.000 2.515 93 S HA -0.241 4.244 4.470 0.025 0.000 0.231 93 S C 2.006 176.617 174.600 0.018 0.000 0.987 93 S CA 2.271 60.484 58.200 0.023 0.000 0.936 93 S CB -0.293 62.924 63.200 0.028 0.000 0.766 93 S HN 0.185 8.310 8.310 0.020 0.198 0.528 94 Q N 3.894 123.703 119.800 0.014 0.000 2.124 94 Q HA -0.222 4.125 4.340 0.012 0.000 0.202 94 Q C 1.624 177.630 176.000 0.010 0.000 0.977 94 Q CA 2.585 58.394 55.803 0.012 0.000 0.850 94 Q CB -0.060 28.683 28.738 0.009 0.000 0.901 94 Q HN -0.526 7.690 8.270 0.014 0.062 0.429 95 I N -4.012 116.564 120.570 0.010 0.000 3.812 95 I HA -0.085 4.089 4.170 0.007 0.000 0.320 95 I C 0.051 176.174 176.117 0.009 0.000 1.276 95 I CA -0.253 61.051 61.300 0.007 0.000 1.164 95 I CB -0.788 37.215 38.000 0.004 0.000 1.009 95 I HN -0.603 7.481 8.210 0.010 0.132 0.431 96 N N 0.311 119.019 118.700 0.014 0.000 2.409 96 N HA -0.016 4.734 4.740 0.016 0.000 0.174 96 N C 0.293 175.814 175.510 0.018 0.000 1.037 96 N CA 1.887 54.947 53.050 0.018 0.000 0.898 96 N CB 1.174 39.676 38.487 0.025 0.000 1.010 96 N HN -0.384 7.767 8.380 0.014 0.238 0.445 97 Q N -0.093 119.716 119.800 0.016 0.000 2.307 97 Q HA -0.013 4.337 4.340 0.018 0.000 0.216 97 Q C -0.301 175.707 176.000 0.012 0.000 0.931 97 Q CA 0.409 56.221 55.803 0.015 0.000 0.953 97 Q CB -0.918 27.828 28.738 0.014 0.000 1.006 97 Q HN -0.515 7.722 8.270 0.014 0.042 0.472 98 A N 1.004 123.831 122.820 0.012 0.000 1.941 98 A HA -0.048 4.278 4.320 0.009 0.000 0.214 98 A C 1.520 179.110 177.584 0.011 0.000 1.368 98 A CA 1.815 53.858 52.037 0.010 0.000 0.651 98 A CB 0.499 19.504 19.000 0.008 0.000 1.064 98 A HN -0.089 7.959 8.150 0.013 0.109 0.492 99 K N -2.092 118.316 120.400 0.013 0.000 2.186 99 K HA -0.017 4.310 4.320 0.012 0.000 0.202 99 K C 1.316 177.927 176.600 0.018 0.000 1.052 99 K CA 0.999 57.295 56.287 0.014 0.000 0.965 99 K CB 0.083 32.592 32.500 0.016 0.000 0.746 99 K HN -0.010 8.248 8.250 0.013 0.000 0.457 100 L N -1.743 119.493 121.223 0.021 0.000 2.737 100 L HA 0.091 4.447 4.340 0.026 0.000 0.236 100 L C -0.708 176.175 176.870 0.022 0.000 1.219 100 L CA -0.347 54.508 54.840 0.026 0.000 1.021 100 L CB -0.981 41.099 42.059 0.034 0.000 1.291 100 L HN -0.463 7.780 8.230 0.021 0.000 0.470 101 A N 0.000 122.830 122.820 0.017 0.000 2.254 101 A HA 0.000 4.329 4.320 0.016 0.000 0.244 101 A CA 0.000 52.045 52.037 0.014 0.000 0.836 101 A CB 0.000 19.007 19.000 0.012 0.000 0.831 101 A HN 0.000 8.049 8.150 0.015 0.111 0.486