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 2jnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTDKYDKINL QEILENKRLL ESYMDcVLGK GKcTPEGKEL KDHLQEALET DATA SEQUENCE GCEKCTEAQE KGAETSIDYL IKNELEIWKE LTAHFDPDGK WRKKYEDRAK DATA SEQUENCE AKGIVIPE 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 Y HA 0.000 4.514 4.550 -0.059 0.000 0.201 1 Y C 0.000 175.833 175.900 -0.112 0.000 1.272 1 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 1 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 2 T N -2.442 112.161 114.554 0.081 0.000 3.287 2 T HA 0.071 4.343 4.350 -0.129 0.000 0.253 2 T C 0.416 175.057 174.700 -0.099 0.000 0.975 2 T CA -1.306 60.764 62.100 -0.049 0.000 0.912 2 T CB -0.124 68.740 68.868 -0.006 0.000 1.071 2 T HN -0.238 8.099 8.240 0.161 0.000 0.578 3 D N 0.375 120.707 120.400 -0.113 0.000 2.309 3 D HA -0.221 4.376 4.640 -0.071 0.000 0.212 3 D C -0.895 175.322 176.300 -0.139 0.000 0.968 3 D CA 2.064 56.000 54.000 -0.107 0.000 0.882 3 D CB 0.111 40.847 40.800 -0.106 0.000 0.918 3 D HN 0.346 8.537 8.370 -0.111 0.113 0.503 4 K N -5.751 114.513 120.400 -0.227 0.000 2.546 4 K HA 0.207 4.522 4.320 -0.129 -0.072 0.264 4 K C 0.187 176.546 176.600 -0.402 0.000 0.937 4 K CA -0.644 55.518 56.287 -0.209 0.000 0.833 4 K CB 3.060 35.496 32.500 -0.107 0.000 1.378 4 K HN -0.742 7.242 8.250 -0.308 0.081 0.432 5 Y N -2.329 118.010 120.300 0.066 0.000 2.783 5 Y HA -0.550 4.140 4.550 0.233 0.000 0.491 5 Y C 0.146 176.118 175.900 0.119 0.000 1.044 5 Y CA 2.622 60.800 58.100 0.129 0.000 3.046 5 Y CB -2.539 35.976 38.460 0.092 0.000 0.862 5 Y HN 0.846 9.176 8.280 0.116 0.019 0.558 6 D N 0.424 120.772 120.400 -0.086 0.000 2.088 6 D HA -0.282 4.431 4.640 0.122 0.000 0.191 6 D C 1.540 177.867 176.300 0.045 0.000 0.992 6 D CA 3.665 57.666 54.000 0.002 0.000 0.831 6 D CB 0.404 41.142 40.800 -0.103 0.000 0.973 6 D HN 0.147 8.091 8.370 -0.531 0.107 0.447 7 K N -4.368 116.044 120.400 0.020 0.000 2.997 7 K HA 0.071 4.433 4.320 0.069 0.000 0.259 7 K C -0.107 176.522 176.600 0.049 0.000 2.334 7 K CA 1.027 57.341 56.287 0.045 0.000 1.377 7 K CB 2.068 34.584 32.500 0.027 0.000 2.602 7 K HN -0.690 7.640 8.250 -0.023 -0.094 0.425 8 I N -0.632 119.950 120.570 0.021 0.000 3.648 8 I HA 0.039 4.229 4.170 0.035 0.000 0.305 8 I C -1.512 174.606 176.117 0.002 0.000 1.345 8 I CA -0.583 60.729 61.300 0.020 0.000 1.325 8 I CB -1.795 36.215 38.000 0.015 0.000 1.188 8 I HN -0.464 7.750 8.210 0.007 0.000 0.460 9 N N -0.625 118.081 118.700 0.009 0.000 2.372 9 N HA 0.165 5.068 4.740 -0.059 -0.198 0.285 9 N C -1.363 174.137 175.510 -0.017 0.000 1.008 9 N CA -0.569 52.456 53.050 -0.040 0.000 0.880 9 N CB 2.436 40.868 38.487 -0.091 0.000 1.239 9 N HN -0.402 7.864 8.380 0.046 0.142 0.484 10 L N 1.053 122.244 121.223 -0.053 0.000 2.775 10 L HA 0.220 4.586 4.340 0.045 0.000 0.175 10 L C 0.889 177.685 176.870 -0.123 0.000 1.110 10 L CA 1.506 56.334 54.840 -0.020 0.000 0.862 10 L CB 1.151 43.244 42.059 0.056 0.000 1.381 10 L HN 0.806 9.424 8.230 -0.067 -0.429 0.499 11 Q N 0.594 120.337 119.800 -0.095 0.000 2.245 11 Q HA -0.316 3.958 4.340 -0.111 0.000 0.201 11 Q C 1.222 177.076 176.000 -0.243 0.000 0.955 11 Q CA 3.480 59.204 55.803 -0.131 0.000 0.870 11 Q CB -0.523 28.175 28.738 -0.066 0.000 0.945 11 Q HN 0.448 8.682 8.270 -0.060 0.000 0.461 12 E N -3.097 116.976 120.200 -0.211 0.000 2.482 12 E HA -0.172 4.036 4.350 -0.237 0.000 0.196 12 E C -0.186 176.264 176.600 -0.249 0.000 1.047 12 E CA 1.811 58.083 56.400 -0.214 0.000 0.869 12 E CB -1.318 28.294 29.700 -0.147 0.000 0.836 12 E HN 0.268 8.488 8.360 -0.173 0.036 0.520 13 I N -2.739 117.633 120.570 -0.331 0.000 3.194 13 I HA 0.020 4.025 4.170 -0.276 0.000 0.271 13 I C 1.451 177.360 176.117 -0.347 0.000 1.150 13 I CA -0.652 60.408 61.300 -0.399 0.000 1.440 13 I CB 0.970 38.522 38.000 -0.747 0.000 1.276 13 I HN -1.060 6.872 8.210 -0.337 0.075 0.457 14 L N 0.809 121.832 121.223 -0.334 0.000 2.263 14 L HA -0.418 3.881 4.340 -0.068 0.000 0.216 14 L C 0.953 177.715 176.870 -0.181 0.000 1.111 14 L CA 2.619 57.369 54.840 -0.149 0.000 0.773 14 L CB -0.358 41.675 42.059 -0.045 0.000 0.906 14 L HN 0.233 8.241 8.230 -0.371 0.000 0.439 15 E N -2.816 117.091 120.200 -0.488 0.000 2.209 15 E HA -0.264 2.804 4.350 -2.138 0.000 0.196 15 E C 0.132 176.594 176.600 -0.229 0.000 0.993 15 E CA 2.011 57.880 56.400 -0.886 0.000 0.819 15 E CB 0.331 29.553 29.700 -0.796 0.000 0.745 15 E HN -0.400 7.638 8.360 -0.447 0.054 0.477 16 N N -2.649 115.988 118.700 -0.105 0.000 2.406 16 N HA 0.317 5.302 4.740 0.068 -0.205 0.283 16 N C -0.265 175.256 175.510 0.018 0.000 1.074 16 N CA -0.368 52.684 53.050 0.003 0.000 0.916 16 N CB 3.525 42.006 38.487 -0.011 0.000 1.639 16 N HN -0.443 7.710 8.380 -0.148 0.138 0.485 17 K N 5.438 125.872 120.400 0.058 0.000 2.281 17 K HA -0.311 4.055 4.320 0.075 0.000 0.203 17 K C 1.330 177.960 176.600 0.051 0.000 1.046 17 K CA 3.373 59.700 56.287 0.065 0.000 0.938 17 K CB -0.486 32.060 32.500 0.076 0.000 0.737 17 K HN 1.060 9.832 8.250 0.076 -0.477 0.458 18 R N -1.608 118.913 120.500 0.035 0.000 2.115 18 R HA -0.143 4.217 4.340 0.034 0.000 0.226 18 R C 1.914 178.229 176.300 0.025 0.000 1.100 18 R CA 2.233 58.350 56.100 0.029 0.000 0.980 18 R CB -1.486 28.827 30.300 0.021 0.000 0.875 18 R HN 0.201 8.448 8.270 0.034 0.043 0.445 19 L N -0.752 120.474 121.223 0.005 0.000 2.240 19 L HA -0.093 4.254 4.340 0.012 0.000 0.211 19 L C 2.209 179.079 176.870 -0.001 0.000 1.106 19 L CA 1.931 56.763 54.840 -0.015 0.000 0.793 19 L CB -0.406 41.607 42.059 -0.077 0.000 0.927 19 L HN -0.117 7.997 8.230 -0.004 0.114 0.446 20 L N -1.265 119.977 121.223 0.032 0.000 2.017 20 L HA -0.463 3.973 4.340 0.161 0.000 0.208 20 L C 1.987 178.988 176.870 0.218 0.000 1.073 20 L CA 3.558 58.493 54.840 0.158 0.000 0.745 20 L CB -0.730 41.431 42.059 0.171 0.000 0.894 20 L HN 0.091 8.205 8.230 0.024 0.131 0.432 21 E N -2.954 117.316 120.200 0.117 0.000 2.219 21 E HA -0.385 4.013 4.350 0.081 0.000 0.198 21 E C 2.034 178.688 176.600 0.089 0.000 0.998 21 E CA 2.597 59.048 56.400 0.085 0.000 0.818 21 E CB -0.826 28.901 29.700 0.046 0.000 0.741 21 E HN -0.314 8.098 8.360 0.086 0.000 0.477 22 S N -2.008 113.756 115.700 0.107 0.000 2.348 22 S HA -0.196 4.297 4.470 0.039 0.000 0.221 22 S C 1.535 176.280 174.600 0.241 0.000 1.033 22 S CA 3.069 61.344 58.200 0.125 0.000 1.010 22 S CB 0.653 63.944 63.200 0.153 0.000 0.891 22 S HN -0.434 7.799 8.310 0.092 0.133 0.442 23 Y N -2.842 117.514 120.300 0.095 0.000 2.532 23 Y HA 0.551 5.189 4.550 0.146 0.000 0.283 23 Y C 0.357 176.286 175.900 0.048 0.000 1.181 23 Y CA -3.366 54.795 58.100 0.101 0.000 1.256 23 Y CB -1.778 36.737 38.460 0.091 0.000 1.112 23 Y HN -0.657 7.870 8.280 0.411 0.000 0.521 24 M N 2.525 122.229 119.600 0.175 0.000 2.374 24 M HA -0.348 4.095 4.480 -0.061 0.000 0.264 24 M C 1.197 177.461 176.300 -0.061 0.000 1.067 24 M CA 1.825 57.136 55.300 0.018 0.000 1.103 24 M CB -0.843 31.790 32.600 0.055 0.000 1.402 24 M HN -0.393 7.824 8.290 0.225 0.209 0.444 25 D N -0.159 120.224 120.400 -0.028 0.000 2.178 25 D HA -0.167 4.518 4.640 -0.047 -0.073 0.202 25 D C 1.807 178.059 176.300 -0.080 0.000 0.974 25 D CA 3.185 57.160 54.000 -0.043 0.000 0.841 25 D CB -0.237 40.554 40.800 -0.015 0.000 0.953 25 D HN 0.432 8.783 8.370 0.020 0.030 0.478 26 c N -1.478 117.047 118.600 -0.125 0.000 2.453 26 c HA -0.277 4.230 4.570 -0.105 0.000 0.277 26 c C 1.657 175.599 174.090 -0.247 0.000 1.262 26 c CA 3.304 59.525 56.329 -0.180 0.000 1.718 26 c CB -0.951 41.409 42.510 -0.250 0.000 2.031 26 c HN -0.568 7.460 8.230 -0.105 0.139 0.480 27 V N -1.600 118.099 119.914 -0.358 0.000 2.331 27 V HA -0.255 3.693 4.120 -0.287 0.000 0.242 27 V C 1.683 177.656 176.094 -0.203 0.000 1.034 27 V CA 3.652 65.765 62.300 -0.312 0.000 1.027 27 V CB 0.268 31.866 31.823 -0.375 0.000 0.667 27 V HN -0.667 7.193 8.190 -0.428 0.073 0.457 28 L N -1.963 119.166 121.223 -0.156 0.000 2.425 28 L HA 0.173 4.434 4.340 -0.132 0.000 0.215 28 L C -0.217 176.606 176.870 -0.078 0.000 1.065 28 L CA -0.202 54.570 54.840 -0.114 0.000 0.842 28 L CB 2.280 44.285 42.059 -0.089 0.000 1.033 28 L HN 0.286 8.298 8.230 -0.150 0.129 0.474 29 G N -1.199 107.558 108.800 -0.071 0.000 2.721 29 G HA2 -0.300 3.895 3.960 -0.047 0.000 0.462 29 G HA3 -0.300 3.634 3.960 -0.044 0.000 0.462 29 G C -1.819 173.059 174.900 -0.036 0.000 1.062 29 G CA -0.031 45.040 45.100 -0.049 0.000 1.233 29 G HN -0.243 7.824 8.290 -0.083 0.174 0.545 30 K N 1.566 121.946 120.400 -0.032 0.000 2.834 30 K HA 0.085 4.390 4.320 -0.024 0.000 0.226 30 K C -0.200 176.383 176.600 -0.028 0.000 1.764 30 K CA 0.398 56.669 56.287 -0.026 0.000 1.093 30 K CB 1.791 34.279 32.500 -0.019 0.000 2.090 30 K HN -0.012 8.415 8.250 -0.034 -0.197 0.450 31 G N -0.695 108.087 108.800 -0.030 0.000 2.766 31 G HA2 0.117 4.048 3.960 -0.049 0.000 0.206 31 G HA3 0.117 4.039 3.960 -0.063 0.000 0.206 31 G C -1.368 173.499 174.900 -0.054 0.000 2.072 31 G CA -0.316 44.754 45.100 -0.050 0.000 0.798 31 G HN 0.019 8.296 8.290 -0.023 0.000 0.703 32 K N -1.881 118.474 120.400 -0.076 0.000 2.426 32 K HA 0.349 4.658 4.320 -0.017 0.000 0.251 32 K C -1.927 174.707 176.600 0.057 0.000 0.941 32 K CA -0.447 55.811 56.287 -0.050 0.000 0.808 32 K CB 2.522 34.940 32.500 -0.137 0.000 1.265 32 K HN -0.004 8.189 8.250 -0.095 0.000 0.432 33 c N -1.708 116.962 118.600 0.116 0.000 3.197 33 c HA 0.092 4.946 4.570 0.252 -0.132 0.343 33 c C -1.939 172.216 174.090 0.107 0.000 1.291 33 c CA -0.301 56.120 56.329 0.154 0.000 1.191 33 c CB 3.695 46.256 42.510 0.085 0.000 1.444 33 c HN 0.376 8.658 8.230 0.086 0.000 0.468 34 T N 4.682 119.293 114.554 0.095 0.000 2.824 34 T HA 0.483 4.868 4.350 0.059 0.000 0.280 34 T C -0.576 174.145 174.700 0.036 0.000 0.995 34 T CA -1.702 60.436 62.100 0.062 0.000 1.009 34 T CB 0.927 69.832 68.868 0.061 0.000 0.955 34 T HN 0.185 8.487 8.240 0.104 0.000 0.452 35 P HA -0.279 4.143 4.420 0.003 0.000 0.215 35 P C 1.435 178.743 177.300 0.013 0.000 1.163 35 P CA 2.914 66.021 63.100 0.011 0.000 0.894 35 P CB 0.290 31.997 31.700 0.011 0.000 0.791 36 E N -1.761 118.451 120.200 0.021 0.000 2.118 36 E HA -0.338 4.200 4.350 0.029 -0.170 0.195 36 E C 2.482 179.102 176.600 0.033 0.000 0.992 36 E CA 3.261 59.677 56.400 0.027 0.000 0.804 36 E CB -0.671 29.044 29.700 0.024 0.000 0.741 36 E HN 0.231 8.604 8.360 0.021 0.000 0.458 37 G N -1.163 107.658 108.800 0.035 0.000 2.422 37 G HA2 -0.279 3.714 3.960 0.055 0.000 0.218 37 G HA3 -0.279 3.952 3.960 0.058 -0.236 0.218 37 G C 1.408 176.325 174.900 0.028 0.000 1.146 37 G CA 1.804 46.932 45.100 0.047 0.000 0.769 37 G HN 0.377 8.595 8.290 0.034 0.093 0.547 38 K N 1.182 121.582 120.400 -0.000 0.000 2.147 38 K HA -0.351 3.922 4.320 -0.078 0.000 0.205 38 K C 2.328 178.892 176.600 -0.060 0.000 1.049 38 K CA 3.665 59.923 56.287 -0.048 0.000 0.936 38 K CB -0.314 32.154 32.500 -0.054 0.000 0.722 38 K HN 0.036 8.185 8.250 0.009 0.107 0.446 39 E N -0.941 119.244 120.200 -0.025 0.000 2.072 39 E HA -0.310 3.956 4.350 -0.140 0.000 0.190 39 E C 2.347 178.976 176.600 0.048 0.000 0.982 39 E CA 3.234 59.616 56.400 -0.030 0.000 0.803 39 E CB -0.054 29.675 29.700 0.049 0.000 0.755 39 E HN -0.559 7.661 8.360 0.001 0.141 0.453 40 L N -2.630 118.646 121.223 0.089 0.000 2.056 40 L HA -0.120 4.340 4.340 0.200 0.000 0.207 40 L C 1.741 178.675 176.870 0.106 0.000 1.078 40 L CA 3.342 58.258 54.840 0.127 0.000 0.749 40 L CB -0.675 41.440 42.059 0.093 0.000 0.901 40 L HN -0.457 7.811 8.230 0.063 0.000 0.433 41 K N -1.150 119.285 120.400 0.059 0.000 2.062 41 K HA -0.386 4.003 4.320 0.115 0.000 0.205 41 K C 2.019 178.618 176.600 -0.001 0.000 1.051 41 K CA 4.188 60.505 56.287 0.049 0.000 0.941 41 K CB -0.394 32.099 32.500 -0.011 0.000 0.719 41 K HN -0.253 8.021 8.250 0.039 0.000 0.440 42 D N -0.175 120.181 120.400 -0.074 0.000 2.092 42 D HA -0.276 4.310 4.640 -0.090 0.000 0.193 42 D C 2.454 178.723 176.300 -0.052 0.000 0.994 42 D CA 3.496 57.427 54.000 -0.115 0.000 0.828 42 D CB 0.133 40.801 40.800 -0.219 0.000 0.963 42 D HN 0.077 8.285 8.370 -0.090 0.108 0.450 43 H N -1.011 118.077 119.070 0.030 0.000 2.387 43 H HA -0.286 4.288 4.556 0.030 0.000 0.299 43 H C 2.329 177.675 175.328 0.030 0.000 1.090 43 H CA 3.505 59.570 56.048 0.028 0.000 1.332 43 H CB 0.348 30.121 29.762 0.019 0.000 1.386 43 H HN -0.661 7.541 8.280 -0.130 0.000 0.516 44 L N -0.398 120.924 121.223 0.166 0.000 2.049 44 L HA -0.292 4.111 4.340 0.106 0.000 0.203 44 L C 1.363 178.300 176.870 0.113 0.000 1.074 44 L CA 2.922 57.835 54.840 0.121 0.000 0.749 44 L CB 0.046 42.175 42.059 0.117 0.000 0.907 44 L HN -0.466 7.840 8.230 0.159 0.020 0.439 45 Q N -3.534 116.339 119.800 0.122 0.000 2.291 45 Q HA -0.369 4.066 4.340 0.157 0.000 0.206 45 Q C 2.636 178.732 176.000 0.160 0.000 0.976 45 Q CA 2.115 58.004 55.803 0.145 0.000 0.875 45 Q CB -0.914 27.905 28.738 0.136 0.000 0.927 45 Q HN 0.291 8.518 8.270 0.110 0.109 0.450 46 E N -0.001 120.281 120.200 0.137 0.000 2.051 46 E HA -0.406 4.073 4.350 0.216 0.000 0.192 46 E C 1.339 177.892 176.600 -0.078 0.000 0.991 46 E CA 2.749 59.198 56.400 0.080 0.000 0.799 46 E CB -0.083 29.669 29.700 0.086 0.000 0.748 46 E HN -0.378 8.034 8.360 0.119 0.019 0.449 47 A N -1.386 121.432 122.820 -0.003 0.000 2.070 47 A HA -0.202 4.155 4.320 -0.068 -0.078 0.220 47 A C 1.848 179.437 177.584 0.008 0.000 1.159 47 A CA 2.408 54.434 52.037 -0.019 0.000 0.656 47 A CB -0.634 18.375 19.000 0.016 0.000 0.800 47 A HN -0.543 7.543 8.150 0.050 0.095 0.453 48 L N -3.446 117.814 121.223 0.061 0.000 2.017 48 L HA -0.332 4.073 4.340 0.108 0.000 0.208 48 L C 0.754 177.712 176.870 0.147 0.000 1.073 48 L CA 2.512 57.424 54.840 0.121 0.000 0.745 48 L CB 0.401 42.568 42.059 0.181 0.000 0.894 48 L HN -0.458 7.647 8.230 0.074 0.170 0.432 49 E N -2.599 117.666 120.200 0.109 0.000 3.271 49 E HA -0.051 4.466 4.350 0.278 0.000 0.331 49 E C 0.572 177.143 176.600 -0.048 0.000 0.732 49 E CA 1.040 57.534 56.400 0.157 0.000 1.395 49 E CB 0.592 30.481 29.700 0.316 0.000 2.445 49 E HN -0.761 7.626 8.360 0.044 0.000 0.544 50 T N -0.691 113.685 114.554 -0.297 0.000 3.186 50 T HA 0.213 4.441 4.350 -0.203 0.000 0.257 50 T C 0.505 174.855 174.700 -0.584 0.000 1.029 50 T CA 0.294 62.191 62.100 -0.339 0.000 0.916 50 T CB -0.565 68.233 68.868 -0.116 0.000 1.041 50 T HN 0.041 8.004 8.240 -0.462 0.000 0.562 51 G N 2.503 110.904 108.800 -0.665 0.000 2.672 51 G HA2 0.006 3.631 3.960 -0.559 0.000 0.200 51 G HA3 0.006 3.713 3.960 -0.503 -0.049 0.200 51 G C -1.693 173.044 174.900 -0.271 0.000 1.819 51 G CA 0.158 44.943 45.100 -0.524 0.000 0.902 51 G HN -0.519 7.333 8.290 -0.572 0.095 0.512 52 C N 1.848 121.044 119.300 -0.172 0.000 3.078 52 C HA 0.262 4.639 4.460 -0.139 0.000 0.320 52 C C 0.247 175.193 174.990 -0.073 0.000 1.039 52 C CA -1.369 57.580 59.018 -0.114 0.000 1.386 52 C CB -1.239 26.454 27.740 -0.077 0.000 1.836 52 C HN 0.364 8.502 8.230 -0.155 0.000 0.514 53 E N 7.595 127.751 120.200 -0.073 0.000 2.072 53 E HA -0.347 4.070 4.350 -0.024 -0.082 0.191 53 E C -0.155 176.425 176.600 -0.033 0.000 0.985 53 E CA 2.833 59.209 56.400 -0.040 0.000 0.801 53 E CB -0.269 29.411 29.700 -0.033 0.000 0.750 53 E HN 0.308 8.609 8.360 -0.097 0.000 0.452 54 K N -4.578 115.796 120.400 -0.044 0.000 2.504 54 K HA 0.078 4.381 4.320 -0.028 0.000 0.199 54 K C -0.205 176.373 176.600 -0.038 0.000 1.028 54 K CA -0.243 56.022 56.287 -0.037 0.000 1.164 54 K CB -1.877 30.600 32.500 -0.038 0.000 0.877 54 K HN 0.047 8.262 8.250 -0.058 0.000 0.508 55 C N -0.630 118.646 119.300 -0.040 0.000 8.126 55 C HA -0.157 4.275 4.460 -0.046 0.000 0.276 55 C C 0.761 175.724 174.990 -0.045 0.000 1.222 55 C CA 1.296 60.287 59.018 -0.045 0.000 2.019 55 C CB -0.847 26.864 27.740 -0.049 0.000 1.781 55 C HN -0.302 7.801 8.230 -0.038 0.104 0.289 56 T N -0.790 113.733 114.554 -0.051 0.000 2.884 56 T HA 0.067 4.389 4.350 -0.047 0.000 0.277 56 T C 0.820 175.502 174.700 -0.030 0.000 0.976 56 T CA -0.971 61.099 62.100 -0.050 0.000 0.956 56 T CB 1.816 70.638 68.868 -0.076 0.000 1.113 56 T HN -0.591 7.755 8.240 -0.055 -0.139 0.554 57 E N 1.200 121.385 120.200 -0.025 0.000 2.107 57 E HA -0.313 4.030 4.350 -0.012 0.000 0.191 57 E C 2.065 178.661 176.600 -0.006 0.000 0.982 57 E CA 3.351 59.743 56.400 -0.014 0.000 0.809 57 E CB -1.399 28.294 29.700 -0.011 0.000 0.756 57 E HN 0.576 8.918 8.360 -0.029 0.000 0.459 58 A N -0.487 122.328 122.820 -0.008 0.000 1.877 58 A HA -0.304 4.023 4.320 0.012 0.000 0.216 58 A C 2.285 179.880 177.584 0.017 0.000 1.186 58 A CA 3.144 55.185 52.037 0.007 0.000 0.620 58 A CB -0.730 18.273 19.000 0.005 0.000 0.822 58 A HN 0.156 8.285 8.150 -0.018 0.010 0.443 59 Q N -1.951 117.853 119.800 0.007 0.000 2.046 59 Q HA -0.391 3.975 4.340 0.044 0.000 0.200 59 Q C 2.657 178.666 176.000 0.016 0.000 0.975 59 Q CA 3.350 59.165 55.803 0.020 0.000 0.836 59 Q CB 0.214 28.955 28.738 0.006 0.000 0.896 59 Q HN -0.237 8.025 8.270 -0.014 0.000 0.428 60 E N 0.530 120.731 120.200 0.002 0.000 2.031 60 E HA -0.289 4.177 4.350 0.002 -0.115 0.193 60 E C 2.485 179.092 176.600 0.011 0.000 0.994 60 E CA 2.748 59.149 56.400 0.002 0.000 0.800 60 E CB -0.739 28.957 29.700 -0.007 0.000 0.752 60 E HN 0.162 8.408 8.360 -0.006 0.111 0.447 61 K N -0.410 119.998 120.400 0.012 0.000 2.103 61 K HA -0.224 4.300 4.320 0.013 -0.195 0.207 61 K C 2.631 179.248 176.600 0.028 0.000 1.048 61 K CA 2.905 59.202 56.287 0.017 0.000 0.930 61 K CB -0.383 32.126 32.500 0.015 0.000 0.716 61 K HN -0.104 8.151 8.250 0.008 0.000 0.444 62 G N -1.918 106.903 108.800 0.036 0.000 2.408 62 G HA2 -0.143 3.849 3.960 0.053 0.000 0.215 62 G HA3 -0.143 3.932 3.960 0.059 -0.079 0.215 62 G C 0.790 175.727 174.900 0.061 0.000 1.156 62 G CA 1.358 46.489 45.100 0.052 0.000 0.793 62 G HN -0.290 7.887 8.290 0.030 0.131 0.535 63 A N 3.412 126.263 122.820 0.051 0.000 1.865 63 A HA -0.298 4.065 4.320 0.072 0.000 0.217 63 A C 1.871 179.487 177.584 0.053 0.000 1.191 63 A CA 2.946 55.015 52.037 0.054 0.000 0.623 63 A CB -0.581 18.439 19.000 0.033 0.000 0.826 63 A HN 0.453 8.517 8.150 0.040 0.110 0.444 64 E N -2.235 117.986 120.200 0.035 0.000 2.070 64 E HA -0.466 3.895 4.350 0.018 0.000 0.197 64 E C 2.821 179.444 176.600 0.040 0.000 1.004 64 E CA 3.125 59.541 56.400 0.027 0.000 0.805 64 E CB -0.317 29.393 29.700 0.017 0.000 0.744 64 E HN -0.255 8.123 8.360 0.029 0.000 0.451 65 T N 1.983 116.567 114.554 0.050 0.000 2.737 65 T HA -0.262 4.126 4.350 0.063 0.000 0.265 65 T C 1.830 176.586 174.700 0.093 0.000 1.038 65 T CA 4.582 66.721 62.100 0.065 0.000 1.144 65 T CB -0.241 68.661 68.868 0.056 0.000 0.866 65 T HN -0.424 7.832 8.240 0.046 0.011 0.434 66 S N 2.752 118.512 115.700 0.100 0.000 2.406 66 S HA -0.215 4.340 4.470 0.141 0.000 0.228 66 S C 2.010 176.695 174.600 0.141 0.000 1.020 66 S CA 4.144 62.423 58.200 0.132 0.000 0.965 66 S CB -0.155 63.130 63.200 0.142 0.000 0.798 66 S HN -0.017 8.346 8.310 0.089 0.000 0.488 67 I N 1.885 122.521 120.570 0.110 0.000 2.286 67 I HA -0.557 3.692 4.170 0.132 0.000 0.248 67 I C 1.056 177.202 176.117 0.048 0.000 1.115 67 I CA 4.423 65.776 61.300 0.089 0.000 1.392 67 I CB -0.433 37.597 38.000 0.050 0.000 1.065 67 I HN 0.547 8.705 8.210 0.093 0.109 0.418 68 D N 0.412 120.840 120.400 0.047 0.000 2.078 68 D HA -0.340 4.281 4.640 -0.032 0.000 0.193 68 D C 2.023 178.332 176.300 0.014 0.000 0.990 68 D CA 3.945 57.953 54.000 0.015 0.000 0.827 68 D CB 0.171 40.991 40.800 0.033 0.000 0.975 68 D HN -0.659 7.646 8.370 0.061 0.102 0.451 69 Y N -0.586 119.726 120.300 0.020 0.000 2.395 69 Y HA -0.294 4.262 4.550 0.010 0.000 0.293 69 Y C 2.113 178.037 175.900 0.040 0.000 1.123 69 Y CA 3.389 61.502 58.100 0.021 0.000 1.227 69 Y CB 0.460 38.928 38.460 0.014 0.000 1.012 69 Y HN -0.698 7.710 8.280 0.212 0.000 0.552 70 L N 0.458 121.801 121.223 0.200 0.000 2.005 70 L HA -0.308 4.169 4.340 0.227 0.000 0.207 70 L C 1.823 178.756 176.870 0.106 0.000 1.072 70 L CA 3.066 58.021 54.840 0.193 0.000 0.744 70 L CB 0.185 42.385 42.059 0.235 0.000 0.895 70 L HN -0.467 7.879 8.230 0.193 0.000 0.433 71 I N -4.573 116.013 120.570 0.026 0.000 2.546 71 I HA -0.398 3.729 4.170 -0.071 0.000 0.255 71 I C 1.265 177.332 176.117 -0.084 0.000 1.163 71 I CA 2.718 63.979 61.300 -0.065 0.000 1.457 71 I CB -0.070 37.851 38.000 -0.133 0.000 1.092 71 I HN -0.667 7.563 8.210 0.034 0.000 0.434 72 K N -4.136 116.190 120.400 -0.123 0.000 2.393 72 K HA -0.042 4.193 4.320 -0.142 0.000 0.193 72 K C 0.187 176.666 176.600 -0.202 0.000 1.026 72 K CA 1.015 57.189 56.287 -0.188 0.000 1.064 72 K CB 0.393 32.729 32.500 -0.273 0.000 0.833 72 K HN -0.543 7.611 8.250 -0.116 0.027 0.521 73 N N -2.082 116.544 118.700 -0.124 0.000 2.765 73 N HA 0.046 4.761 4.740 -0.042 0.000 0.256 73 N C -1.228 174.326 175.510 0.074 0.000 0.985 73 N CA 0.960 53.995 53.050 -0.025 0.000 0.980 73 N CB 2.229 40.754 38.487 0.062 0.000 1.701 73 N HN -0.345 7.840 8.380 -0.069 0.154 0.683 74 E N 2.158 122.435 120.200 0.130 0.000 2.282 74 E HA 0.233 4.661 4.350 0.130 0.000 0.247 74 E C -0.859 175.850 176.600 0.182 0.000 1.113 74 E CA -1.767 54.726 56.400 0.155 0.000 1.095 74 E CB -1.688 28.119 29.700 0.177 0.000 1.328 74 E HN -0.252 8.101 8.360 0.134 0.087 0.463 75 L N 3.140 124.459 121.223 0.159 0.000 2.093 75 L HA -0.262 4.228 4.340 0.251 0.000 0.208 75 L C 0.718 177.757 176.870 0.282 0.000 1.085 75 L CA 3.303 58.272 54.840 0.216 0.000 0.755 75 L CB 0.296 42.440 42.059 0.141 0.000 0.904 75 L HN -0.722 7.528 8.230 0.119 0.052 0.435 76 E N -1.270 119.040 120.200 0.183 0.000 2.152 76 E HA -0.268 4.171 4.350 0.148 0.000 0.192 76 E C 1.992 178.667 176.600 0.124 0.000 0.983 76 E CA 2.774 59.258 56.400 0.139 0.000 0.818 76 E CB -1.520 28.233 29.700 0.089 0.000 0.758 76 E HN 0.478 8.928 8.360 0.149 0.000 0.467 77 I N -0.783 119.877 120.570 0.150 0.000 2.226 77 I HA -0.272 4.114 4.170 0.082 -0.167 0.245 77 I C 1.917 178.127 176.117 0.156 0.000 1.100 77 I CA 2.175 63.555 61.300 0.133 0.000 1.374 77 I CB -1.248 36.844 38.000 0.154 0.000 1.057 77 I HN -0.440 7.852 8.210 0.161 0.014 0.413 78 W N 0.524 121.863 121.300 0.065 0.000 2.318 78 W HA -0.545 4.171 4.660 0.094 0.000 0.313 78 W C 1.254 177.794 176.519 0.036 0.000 1.221 78 W CA 4.699 62.084 57.345 0.067 0.000 1.266 78 W CB -0.322 29.179 29.460 0.068 0.000 1.150 78 W HN -0.562 7.770 8.180 0.383 0.077 0.496 79 K N -2.677 117.609 120.400 -0.191 0.000 2.147 79 K HA -0.404 3.343 4.320 -0.955 0.000 0.205 79 K C 2.334 178.750 176.600 -0.307 0.000 1.049 79 K CA 3.457 59.482 56.287 -0.437 0.000 0.936 79 K CB -0.457 31.962 32.500 -0.134 0.000 0.722 79 K HN -0.527 7.738 8.250 0.167 0.085 0.446 80 E N -0.047 120.060 120.200 -0.156 0.000 2.072 80 E HA -0.288 3.996 4.350 -0.110 0.000 0.191 80 E C 2.469 178.981 176.600 -0.147 0.000 0.985 80 E CA 2.741 59.072 56.400 -0.116 0.000 0.801 80 E CB -0.389 29.277 29.700 -0.058 0.000 0.750 80 E HN -0.785 7.405 8.360 -0.082 0.121 0.452 81 L N -1.623 119.507 121.223 -0.155 0.000 2.056 81 L HA -0.226 3.974 4.340 -0.233 0.000 0.207 81 L C 2.351 179.166 176.870 -0.092 0.000 1.078 81 L CA 2.820 57.587 54.840 -0.121 0.000 0.749 81 L CB -1.243 40.864 42.059 0.080 0.000 0.901 81 L HN -0.315 7.755 8.230 -0.130 0.081 0.433 82 T N 1.774 116.154 114.554 -0.291 0.000 2.635 82 T HA -0.480 3.801 4.350 -0.115 0.000 0.267 82 T C 1.685 176.297 174.700 -0.148 0.000 1.040 82 T CA 5.110 67.028 62.100 -0.304 0.000 1.156 82 T CB -0.612 67.804 68.868 -0.754 0.000 0.863 82 T HN 0.313 8.257 8.240 -0.494 0.000 0.430 83 A N -1.055 121.658 122.820 -0.179 0.000 2.070 83 A HA -0.196 4.060 4.320 -0.105 0.000 0.220 83 A C 0.961 178.489 177.584 -0.093 0.000 1.159 83 A CA 2.381 54.348 52.037 -0.117 0.000 0.656 83 A CB -0.658 18.275 19.000 -0.111 0.000 0.800 83 A HN -0.065 7.831 8.150 -0.241 0.109 0.453 84 H N -2.641 116.281 119.070 -0.246 0.000 2.384 84 H HA -0.150 4.251 4.556 -0.258 0.000 0.300 84 H C 0.659 175.782 175.328 -0.342 0.000 1.057 84 H CA 2.369 58.200 56.048 -0.363 0.000 1.370 84 H CB 0.604 30.015 29.762 -0.585 0.000 1.417 84 H HN -0.595 7.460 8.280 -0.091 0.170 0.527 85 F N -1.840 118.165 119.950 0.091 0.000 2.202 85 F HA 0.038 4.593 4.527 0.046 0.000 0.279 85 F C 0.473 176.297 175.800 0.040 0.000 1.077 85 F CA 2.434 60.472 58.000 0.063 0.000 1.193 85 F CB 1.288 40.340 39.000 0.087 0.000 1.090 85 F HN -0.007 8.287 8.300 -0.010 0.000 0.516 86 D N -2.072 118.485 120.400 0.261 0.000 2.404 86 D HA 0.470 5.209 4.640 0.166 0.000 0.267 86 D C -1.411 174.933 176.300 0.073 0.000 1.194 86 D CA -3.325 50.791 54.000 0.193 0.000 0.910 86 D CB 1.348 42.350 40.800 0.336 0.000 1.090 86 D HN -0.319 8.210 8.370 0.266 0.000 0.511 87 P HA 0.094 4.535 4.420 -0.071 -0.064 0.242 87 P C -0.369 176.910 177.300 -0.034 0.000 1.197 87 P CA 1.069 64.147 63.100 -0.037 0.000 0.765 87 P CB 0.323 31.996 31.700 -0.045 0.000 0.936 88 D N -2.780 117.613 120.400 -0.011 0.000 2.289 88 D HA -0.078 4.545 4.640 -0.028 0.000 0.207 88 D C 0.886 177.167 176.300 -0.032 0.000 0.966 88 D CA 0.694 54.680 54.000 -0.024 0.000 0.868 88 D CB -0.042 40.743 40.800 -0.025 0.000 0.943 88 D HN -0.140 8.229 8.370 0.017 0.011 0.514 89 G N 0.022 108.810 108.800 -0.021 0.000 2.225 89 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.264 89 G HA3 -0.387 3.563 3.960 -0.017 0.000 0.264 89 G C 0.108 174.996 174.900 -0.020 0.000 1.060 89 G CA 0.678 45.771 45.100 -0.011 0.000 0.833 89 G HN -0.271 7.999 8.290 -0.001 0.020 0.498 90 K N -0.542 119.811 120.400 -0.078 0.000 2.021 90 K HA -0.028 4.155 4.320 -0.229 0.000 0.205 90 K C 0.795 177.208 176.600 -0.312 0.000 1.047 90 K CA 1.525 57.642 56.287 -0.284 0.000 0.943 90 K CB 0.517 32.714 32.500 -0.505 0.000 0.725 90 K HN 0.363 9.077 8.250 -0.031 -0.483 0.439 91 W N -1.543 119.806 121.300 0.082 0.000 3.430 91 W HA 0.139 4.857 4.660 0.097 0.000 0.383 91 W C 0.276 176.903 176.519 0.181 0.000 1.129 91 W CA -1.041 56.370 57.345 0.111 0.000 1.805 91 W CB -1.250 28.267 29.460 0.095 0.000 0.966 91 W HN -0.535 7.710 8.180 0.108 0.000 0.797 92 R N -0.254 120.417 120.500 0.284 0.000 2.152 92 R HA -0.389 4.204 4.340 0.422 0.000 0.232 92 R C 1.183 177.708 176.300 0.375 0.000 1.117 92 R CA 3.280 59.584 56.100 0.340 0.000 0.981 92 R CB -0.563 29.867 30.300 0.218 0.000 0.870 92 R HN -0.689 7.506 8.270 0.142 0.160 0.451 93 K N -1.306 119.248 120.400 0.257 0.000 2.228 93 K HA -0.140 4.290 4.320 0.183 0.000 0.202 93 K C 1.417 178.159 176.600 0.237 0.000 1.051 93 K CA 2.563 58.973 56.287 0.204 0.000 0.960 93 K CB -0.193 32.381 32.500 0.125 0.000 0.743 93 K HN -0.322 8.020 8.250 0.199 0.027 0.458 94 K N -0.162 120.444 120.400 0.345 0.000 2.167 94 K HA -0.177 4.273 4.320 0.216 0.000 0.203 94 K C 1.478 178.227 176.600 0.248 0.000 1.052 94 K CA 1.783 58.246 56.287 0.293 0.000 0.956 94 K CB -0.590 32.114 32.500 0.340 0.000 0.735 94 K HN -0.474 7.880 8.250 0.428 0.152 0.451 95 Y N 0.989 121.408 120.300 0.199 0.000 2.145 95 Y HA -0.481 4.157 4.550 0.147 0.000 0.286 95 Y C 1.213 177.152 175.900 0.064 0.000 1.145 95 Y CA 3.815 62.010 58.100 0.160 0.000 1.148 95 Y CB -0.026 38.598 38.460 0.274 0.000 0.981 95 Y HN 0.335 8.919 8.280 0.507 0.000 0.507 96 E N -0.986 119.216 120.200 0.003 0.000 2.049 96 E HA -0.566 3.617 4.350 -0.278 0.000 0.198 96 E C 1.873 178.408 176.600 -0.109 0.000 1.007 96 E CA 3.436 59.768 56.400 -0.112 0.000 0.809 96 E CB -0.354 29.376 29.700 0.051 0.000 0.749 96 E HN -0.028 8.320 8.360 0.282 0.181 0.450 97 D N -0.719 119.674 120.400 -0.012 0.000 2.106 97 D HA -0.319 4.313 4.640 -0.013 0.000 0.191 97 D C 2.525 178.799 176.300 -0.043 0.000 0.997 97 D CA 3.355 57.350 54.000 -0.007 0.000 0.834 97 D CB 0.100 40.925 40.800 0.043 0.000 0.956 97 D HN -0.098 8.189 8.370 0.053 0.115 0.448 98 R N -1.367 119.109 120.500 -0.041 0.000 2.083 98 R HA -0.377 3.945 4.340 -0.031 0.000 0.237 98 R C 2.708 178.939 176.300 -0.115 0.000 1.137 98 R CA 3.295 59.364 56.100 -0.053 0.000 0.951 98 R CB 0.021 30.316 30.300 -0.008 0.000 0.851 98 R HN 0.057 8.210 8.270 -0.004 0.114 0.434 99 A N -1.285 121.398 122.820 -0.228 0.000 1.843 99 A HA -0.230 3.966 4.320 -0.205 0.000 0.213 99 A C 1.353 178.825 177.584 -0.187 0.000 1.202 99 A CA 3.036 54.911 52.037 -0.270 0.000 0.607 99 A CB -0.456 18.232 19.000 -0.520 0.000 0.847 99 A HN 0.389 8.257 8.150 -0.294 0.105 0.445 100 K N -0.835 119.458 120.400 -0.179 0.000 2.418 100 K HA 0.059 4.306 4.320 -0.122 0.000 0.195 100 K C 1.614 178.167 176.600 -0.079 0.000 1.035 100 K CA 0.546 56.760 56.287 -0.122 0.000 1.003 100 K CB -0.085 32.347 32.500 -0.112 0.000 0.793 100 K HN 0.158 8.284 8.250 -0.206 0.000 0.494 101 A N -1.192 121.587 122.820 -0.070 0.000 2.030 101 A HA 0.021 4.318 4.320 -0.039 0.000 0.215 101 A C 1.223 178.781 177.584 -0.042 0.000 1.164 101 A CA 2.357 54.367 52.037 -0.045 0.000 0.697 101 A CB -0.307 18.674 19.000 -0.032 0.000 0.827 101 A HN -0.302 7.766 8.150 -0.082 0.032 0.457 102 K N -3.069 117.300 120.400 -0.052 0.000 2.305 102 K HA -0.010 4.291 4.320 -0.033 0.000 0.199 102 K C 0.741 177.314 176.600 -0.046 0.000 1.047 102 K CA -0.441 55.820 56.287 -0.043 0.000 0.976 102 K CB 0.265 32.739 32.500 -0.043 0.000 0.765 102 K HN -0.482 7.728 8.250 -0.068 0.000 0.474 103 G N -1.537 107.227 108.800 -0.059 0.000 2.141 103 G HA2 -0.335 3.591 3.960 -0.056 0.000 0.164 103 G HA3 -0.335 3.597 3.960 -0.046 0.000 0.164 103 G C -0.669 174.189 174.900 -0.070 0.000 1.009 103 G CA -0.315 44.751 45.100 -0.057 0.000 0.677 103 G HN -0.439 7.676 8.290 -0.070 0.133 0.508 104 I N 1.706 122.221 120.570 -0.093 0.000 2.471 104 I HA 0.028 4.142 4.170 -0.095 0.000 0.286 104 I C -0.126 175.920 176.117 -0.118 0.000 1.079 104 I CA -1.911 59.322 61.300 -0.111 0.000 1.398 104 I CB -0.504 37.409 38.000 -0.144 0.000 1.403 104 I HN 0.194 8.250 8.210 -0.101 0.094 0.530 105 V N 9.757 129.610 119.914 -0.103 0.000 2.400 105 V HA -0.064 4.006 4.120 -0.084 0.000 0.263 105 V C -1.424 174.607 176.094 -0.104 0.000 1.026 105 V CA 0.439 62.684 62.300 -0.091 0.000 1.077 105 V CB -0.884 30.895 31.823 -0.074 0.000 1.054 105 V HN 0.355 8.487 8.190 -0.098 0.000 0.477 106 I N 4.339 124.844 120.570 -0.109 0.000 2.828 106 I HA 0.641 4.758 4.170 -0.089 0.000 0.302 106 I C -2.731 173.344 176.117 -0.071 0.000 1.101 106 I CA -3.618 57.618 61.300 -0.105 0.000 1.031 106 I CB 1.951 39.849 38.000 -0.169 0.000 1.231 106 I HN -0.525 7.621 8.210 -0.106 0.000 0.427 107 P HA 0.322 4.724 4.420 -0.030 0.000 0.286 107 P C -1.869 175.420 177.300 -0.018 0.000 1.261 107 P CA -0.311 62.773 63.100 -0.027 0.000 0.821 107 P CB 0.387 32.078 31.700 -0.015 0.000 1.013 108 E N 0.000 120.191 120.200 -0.016 0.000 2.725 108 E HA 0.000 4.351 4.350 0.002 0.000 0.291 108 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 108 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 108 E HN 0.000 8.349 8.360 -0.018 0.000 0.440