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 1o9a_1_A DATA FIRST_RESID 17 DATA SEQUENCE SKPGcYDNGK HYQINQQWER TYLGNALVcT cYGGSRGFNc ESKPEAEETc DATA SEQUENCE FDKYTGNTYR VGDTYERPKD SMIWDcTcIG AGRGRIScTI ANR 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 17 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 17 S C 0.000 174.587 174.600 -0.021 0.000 1.055 17 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 17 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 18 K N 6.506 126.888 120.400 -0.030 0.000 2.244 18 K HA 0.358 4.665 4.320 -0.021 0.000 0.260 18 K C -2.188 174.408 176.600 -0.006 0.000 0.951 18 K CA -1.874 54.396 56.287 -0.029 0.000 0.826 18 K CB 1.092 33.556 32.500 -0.060 0.000 1.108 18 K HN 0.046 8.273 8.250 -0.040 0.000 0.433 19 P HA -0.086 4.359 4.420 0.042 0.000 0.258 19 P C -1.032 176.289 177.300 0.035 0.000 1.214 19 P CA 0.078 63.195 63.100 0.029 0.000 0.872 19 P CB -0.179 31.538 31.700 0.027 0.000 0.890 20 G N 2.462 111.297 108.800 0.058 0.000 1.930 20 G HA2 0.075 4.061 3.960 0.042 0.000 0.286 20 G HA3 0.075 4.082 3.960 0.078 0.000 0.286 20 G C -0.683 174.287 174.900 0.117 0.000 2.113 20 G CA 0.029 45.171 45.100 0.070 0.000 0.875 20 G HN -0.491 7.841 8.290 0.070 0.000 0.543 21 c N 2.204 120.891 118.600 0.146 0.000 2.409 21 c HA 0.033 4.745 4.570 0.237 0.000 0.398 21 c C -1.043 173.153 174.090 0.177 0.000 1.507 21 c CA -1.081 55.370 56.329 0.203 0.000 1.460 21 c CB -1.458 41.194 42.510 0.238 0.000 2.472 21 c HN 0.216 8.528 8.230 0.137 0.000 0.614 22 Y N 4.625 124.988 120.300 0.106 0.000 2.331 22 Y HA 0.076 4.601 4.550 -0.040 0.000 0.338 22 Y C -1.647 174.293 175.900 0.067 0.000 0.976 22 Y CA -1.398 56.729 58.100 0.045 0.000 1.137 22 Y CB 1.542 40.050 38.460 0.080 0.000 1.172 22 Y HN -0.205 8.294 8.280 0.366 0.000 0.478 23 D N 7.072 127.017 120.400 -0.758 0.000 2.377 23 D HA 0.047 4.144 4.640 -0.904 0.000 0.245 23 D C -0.547 175.208 176.300 -0.908 0.000 1.196 23 D CA -1.145 52.334 54.000 -0.869 0.000 0.962 23 D CB 1.626 41.934 40.800 -0.820 0.000 1.127 23 D HN -0.043 7.963 8.370 -0.607 0.000 0.471 24 N N 0.577 119.087 118.700 -0.316 0.000 2.651 24 N HA -0.211 4.429 4.740 -0.167 0.000 0.193 24 N C -0.550 174.870 175.510 -0.150 0.000 1.149 24 N CA 1.936 54.894 53.050 -0.153 0.000 0.933 24 N CB -0.188 38.345 38.487 0.076 0.000 0.974 24 N HN 0.299 8.614 8.380 -0.110 0.000 0.448 25 G N -2.599 106.055 108.800 -0.244 0.000 2.619 25 G HA2 0.130 4.057 3.960 -0.054 0.000 0.201 25 G HA3 0.130 4.091 3.960 0.003 0.000 0.201 25 G C -1.938 172.903 174.900 -0.099 0.000 1.188 25 G CA 0.418 45.466 45.100 -0.088 0.000 0.663 25 G HN -0.651 7.419 8.290 -0.391 -0.015 0.757 26 K N -0.726 119.518 120.400 -0.260 0.000 2.340 26 K HA 0.219 4.283 4.320 -0.426 0.000 0.244 26 K C -1.937 174.324 176.600 -0.566 0.000 0.973 26 K CA -1.730 54.271 56.287 -0.476 0.000 0.828 26 K CB 2.663 34.790 32.500 -0.622 0.000 1.226 26 K HN -0.355 7.737 8.250 -0.264 0.000 0.437 27 H N 0.039 118.902 119.070 -0.344 0.000 2.489 27 H HA 0.295 4.773 4.556 -0.129 0.000 0.322 27 H C -0.693 174.235 175.328 -0.666 0.000 1.091 27 H CA -1.163 54.726 56.048 -0.265 0.000 1.291 27 H CB 0.419 30.156 29.762 -0.042 0.000 1.436 27 H HN 0.241 7.537 8.280 -1.640 0.000 0.480 28 Y N 2.346 122.487 120.300 -0.265 0.000 2.602 28 Y HA 0.158 4.604 4.550 -0.172 0.000 0.342 28 Y C -0.659 175.180 175.900 -0.103 0.000 1.029 28 Y CA -0.928 57.015 58.100 -0.262 0.000 1.080 28 Y CB 3.457 41.603 38.460 -0.523 0.000 1.284 28 Y HN -0.236 7.985 8.280 -0.097 0.000 0.485 29 Q N -1.370 118.503 119.800 0.122 0.000 2.614 29 Q HA -0.128 4.254 4.340 0.070 0.000 0.244 29 Q C 0.563 176.630 176.000 0.111 0.000 1.097 29 Q CA 0.067 55.927 55.803 0.095 0.000 0.986 29 Q CB 1.070 29.861 28.738 0.088 0.000 1.308 29 Q HN -0.102 8.507 8.270 0.152 -0.248 0.546 30 I N -0.344 120.285 120.570 0.099 0.000 2.683 30 I HA -0.228 4.020 4.170 0.130 0.000 0.286 30 I C 0.429 176.619 176.117 0.121 0.000 1.175 30 I CA 1.295 62.664 61.300 0.115 0.000 1.429 30 I CB -0.505 37.556 38.000 0.102 0.000 1.371 30 I HN 0.262 8.522 8.210 0.083 0.000 0.569 31 N N -0.129 118.652 118.700 0.135 0.000 2.753 31 N HA -0.492 4.559 4.740 0.082 -0.261 0.251 31 N C -1.036 174.534 175.510 0.100 0.000 1.097 31 N CA 1.693 54.812 53.050 0.115 0.000 0.786 31 N CB -1.813 36.754 38.487 0.133 0.000 1.137 31 N HN 0.149 8.618 8.380 0.148 0.000 0.566 32 Q N -0.861 119.024 119.800 0.143 0.000 2.306 32 Q HA -0.023 4.388 4.340 0.119 0.000 0.241 32 Q C -1.370 174.771 176.000 0.234 0.000 0.948 32 Q CA 0.723 56.624 55.803 0.164 0.000 0.886 32 Q CB 1.724 30.574 28.738 0.187 0.000 1.227 32 Q HN -0.556 7.755 8.270 0.156 0.053 0.457 33 Q N -0.222 119.669 119.800 0.151 0.000 2.348 33 Q HA 0.853 5.373 4.340 -0.066 -0.220 0.271 33 Q C -0.502 175.545 176.000 0.078 0.000 1.067 33 Q CA -1.395 54.428 55.803 0.032 0.000 0.839 33 Q CB 3.502 32.179 28.738 -0.102 0.000 1.354 33 Q HN 0.114 8.450 8.270 0.111 0.000 0.447 34 W N -1.495 119.539 121.300 -0.443 0.000 3.248 34 W HA 0.298 4.754 4.660 -0.340 0.000 0.311 34 W C -2.663 173.673 176.519 -0.305 0.000 1.258 34 W CA -1.616 55.435 57.345 -0.490 0.000 1.191 34 W CB 1.477 30.282 29.460 -1.092 0.000 1.389 34 W HN 0.068 7.804 8.180 -0.740 0.000 0.561 35 E N 2.763 122.905 120.200 -0.097 0.000 2.194 35 E HA 0.040 4.256 4.350 -0.222 0.000 0.284 35 E C -1.100 175.470 176.600 -0.051 0.000 1.035 35 E CA -0.005 56.322 56.400 -0.122 0.000 0.836 35 E CB 0.410 30.083 29.700 -0.045 0.000 1.070 35 E HN 0.058 8.434 8.360 0.027 0.000 0.401 36 R N 5.155 125.582 120.500 -0.123 0.000 2.604 36 R HA 0.348 4.712 4.340 0.041 0.000 0.281 36 R C -1.502 174.790 176.300 -0.013 0.000 1.020 36 R CA -1.192 54.896 56.100 -0.021 0.000 0.899 36 R CB 2.791 33.097 30.300 0.011 0.000 1.205 36 R HN 0.420 8.564 8.270 -0.210 0.000 0.450 37 T N 4.639 119.212 114.554 0.031 0.000 2.909 37 T HA 0.557 5.133 4.350 0.034 -0.206 0.286 37 T C -0.723 174.048 174.700 0.118 0.000 1.002 37 T CA -0.241 61.886 62.100 0.045 0.000 1.074 37 T CB 1.191 70.068 68.868 0.015 0.000 0.984 37 T HN 0.245 8.510 8.240 0.041 0.000 0.495 38 Y N 6.606 126.896 120.300 -0.016 0.000 2.363 38 Y HA 0.122 4.676 4.550 0.006 0.000 0.325 38 Y C -0.741 175.154 175.900 -0.007 0.000 0.984 38 Y CA -1.151 56.946 58.100 -0.004 0.000 1.248 38 Y CB 1.063 39.521 38.460 -0.003 0.000 1.116 38 Y HN 0.564 8.803 8.280 0.109 0.106 0.470 39 L N 6.544 127.627 121.223 -0.233 0.000 4.081 39 L HA -0.425 3.811 4.340 -0.172 0.000 0.374 39 L C 0.106 176.839 176.870 -0.228 0.000 0.713 39 L CA 1.443 56.083 54.840 -0.333 0.000 2.809 39 L CB -0.307 41.333 42.059 -0.699 0.000 0.820 39 L HN 0.601 8.838 8.230 0.011 0.000 0.697 40 G N -3.942 104.728 108.800 -0.217 0.000 4.491 40 G HA2 -0.019 3.853 3.960 -0.148 0.000 0.216 40 G HA3 -0.019 3.881 3.960 -0.101 0.000 0.216 40 G C -1.819 173.018 174.900 -0.106 0.000 0.705 40 G CA -0.182 44.835 45.100 -0.139 0.000 0.832 40 G HN 0.040 8.037 8.290 -0.260 0.137 0.602 41 N N 1.337 119.973 118.700 -0.108 0.000 2.362 41 N HA 0.186 4.897 4.740 -0.049 0.000 0.298 41 N C -1.521 173.982 175.510 -0.012 0.000 1.048 41 N CA -1.666 51.353 53.050 -0.051 0.000 0.858 41 N CB 1.375 39.839 38.487 -0.039 0.000 1.218 41 N HN -0.591 7.691 8.380 -0.163 0.000 0.488 42 A N 3.155 125.964 122.820 -0.017 0.000 2.343 42 A HA 0.076 4.495 4.320 -0.012 -0.106 0.305 42 A C -1.636 175.928 177.584 -0.033 0.000 1.308 42 A CA -0.169 51.856 52.037 -0.020 0.000 0.949 42 A CB -0.035 18.950 19.000 -0.026 0.000 1.148 42 A HN 0.622 8.758 8.150 -0.023 0.000 0.545 43 L N 3.851 125.047 121.223 -0.045 0.000 2.341 43 L HA 0.727 5.157 4.340 -0.074 -0.134 0.278 43 L C -0.193 176.560 176.870 -0.194 0.000 1.005 43 L CA -2.777 52.013 54.840 -0.085 0.000 0.818 43 L CB 1.802 43.834 42.059 -0.045 0.000 1.259 43 L HN 0.692 8.813 8.230 -0.029 0.092 0.418 44 V N -0.661 119.118 119.914 -0.226 0.000 2.461 44 V HA 0.515 4.566 4.120 -0.450 -0.201 0.275 44 V C -0.541 175.249 176.094 -0.508 0.000 1.047 44 V CA -2.200 59.880 62.300 -0.367 0.000 0.955 44 V CB 0.072 31.741 31.823 -0.257 0.000 0.988 44 V HN 0.504 8.595 8.190 -0.165 0.000 0.471 45 c N 9.597 127.629 118.600 -0.946 0.000 2.382 45 c HA 0.545 4.903 4.570 -0.588 -0.141 0.363 45 c C -0.473 172.990 174.090 -1.044 0.000 1.213 45 c CA -0.961 54.739 56.329 -1.048 0.000 2.363 45 c CB 2.675 44.317 42.510 -1.447 0.000 2.397 45 c HN 0.623 8.092 8.230 -1.269 0.000 0.573 46 T N 4.630 118.808 114.554 -0.627 0.000 3.064 46 T HA 0.434 4.734 4.350 -0.331 -0.149 0.367 46 T C 0.460 174.834 174.700 -0.543 0.000 1.202 46 T CA -1.528 60.306 62.100 -0.444 0.000 1.133 46 T CB -0.703 67.979 68.868 -0.310 0.000 1.074 46 T HN 0.207 8.056 8.240 -0.477 0.105 0.519 47 c N 5.608 124.191 118.600 -0.029 0.000 2.775 47 c HA -0.112 4.605 4.570 0.245 0.000 0.391 47 c C -0.649 173.268 174.090 -0.287 0.000 1.295 47 c CA -0.118 56.271 56.329 0.100 0.000 2.119 47 c CB 0.680 43.417 42.510 0.378 0.000 2.705 47 c HN 0.027 8.477 8.230 0.366 0.000 0.710 48 Y N 0.218 120.668 120.300 0.250 0.000 2.476 48 Y HA 0.262 5.052 4.550 0.135 -0.159 0.261 48 Y C 0.170 176.150 175.900 0.134 0.000 1.077 48 Y CA -1.577 56.614 58.100 0.152 0.000 1.240 48 Y CB 2.254 40.777 38.460 0.105 0.000 1.317 48 Y HN -0.338 8.086 8.280 0.240 0.000 0.540 49 G N 0.333 109.299 108.800 0.276 0.000 3.445 49 G HA2 -0.239 3.825 3.960 0.172 0.000 0.634 49 G HA3 -0.239 3.841 3.960 0.199 0.000 0.634 49 G C 0.224 175.227 174.900 0.171 0.000 0.909 49 G CA -0.062 45.160 45.100 0.202 0.000 0.740 49 G HN -0.342 8.124 8.290 0.293 0.000 0.441 50 G N 4.594 113.485 108.800 0.150 0.000 2.384 50 G HA2 -0.226 3.792 3.960 0.096 0.000 0.200 50 G HA3 -0.226 3.790 3.960 0.093 0.000 0.200 50 G C 0.736 175.693 174.900 0.094 0.000 1.205 50 G CA -0.338 44.827 45.100 0.108 0.000 1.116 50 G HN -0.089 8.301 8.290 0.167 0.000 0.547 51 S N 2.628 118.366 115.700 0.064 0.000 2.603 51 S HA -0.009 4.481 4.470 0.033 0.000 0.220 51 S C 0.930 175.548 174.600 0.030 0.000 0.967 51 S CA 0.437 58.659 58.200 0.037 0.000 0.920 51 S CB -0.186 63.026 63.200 0.020 0.000 0.773 51 S HN 0.326 8.671 8.310 0.057 0.000 0.529 52 R N 0.370 120.912 120.500 0.070 0.000 2.236 52 R HA -0.057 4.296 4.340 0.022 0.000 0.208 52 R C 0.520 176.906 176.300 0.144 0.000 1.036 52 R CA 0.018 56.170 56.100 0.086 0.000 1.001 52 R CB -0.035 30.328 30.300 0.106 0.000 0.896 52 R HN -0.055 8.198 8.270 0.094 0.074 0.464 53 G N -0.525 108.325 108.800 0.084 0.000 2.633 53 G HA2 -0.403 3.387 3.960 -0.283 0.000 0.263 53 G HA3 -0.403 3.448 3.960 -0.182 0.000 0.263 53 G C -2.166 172.760 174.900 0.042 0.000 1.310 53 G CA 0.156 45.184 45.100 -0.120 0.000 0.914 53 G HN -0.666 7.632 8.290 0.093 0.047 0.569 54 F N -3.514 116.501 119.950 0.108 0.000 2.565 54 F HA 0.418 4.934 4.527 -0.233 -0.129 0.313 54 F C -1.718 174.041 175.800 -0.068 0.000 1.091 54 F CA -2.994 54.982 58.000 -0.040 0.000 0.915 54 F CB 1.820 40.870 39.000 0.083 0.000 1.208 54 F HN -0.320 7.249 8.300 -1.217 0.000 0.453 55 N N 1.985 120.709 118.700 0.041 0.000 2.408 55 N HA 0.225 4.976 4.740 0.018 0.000 0.280 55 N C -1.272 174.179 175.510 -0.098 0.000 1.002 55 N CA -0.607 52.454 53.050 0.019 0.000 0.907 55 N CB 2.668 41.220 38.487 0.108 0.000 1.161 55 N HN -0.149 8.158 8.380 -0.121 0.000 0.488 56 c N 3.847 122.389 118.600 -0.097 0.000 2.364 56 c HA 0.267 4.760 4.570 -0.280 -0.092 0.356 56 c C -0.580 173.444 174.090 -0.109 0.000 1.201 56 c CA -0.318 55.911 56.329 -0.167 0.000 2.227 56 c CB 1.397 43.821 42.510 -0.143 0.000 2.387 56 c HN 0.719 8.915 8.230 -0.057 0.000 0.546 57 E N 2.520 122.646 120.200 -0.123 0.000 2.308 57 E HA 0.281 4.604 4.350 -0.045 0.000 0.275 57 E C -1.447 175.115 176.600 -0.064 0.000 0.890 57 E CA -1.444 54.912 56.400 -0.073 0.000 0.754 57 E CB 4.434 34.093 29.700 -0.068 0.000 1.207 57 E HN 0.309 8.526 8.360 -0.177 0.036 0.426 58 S N 4.139 119.821 115.700 -0.031 0.000 2.626 58 S HA -0.298 4.160 4.470 -0.019 0.000 0.303 58 S C 0.217 174.796 174.600 -0.035 0.000 1.256 58 S CA 1.309 59.496 58.200 -0.022 0.000 1.069 58 S CB -0.036 63.161 63.200 -0.005 0.000 0.807 58 S HN 0.315 8.615 8.310 -0.017 0.000 0.500 59 K N 5.511 125.887 120.400 -0.040 0.000 2.118 59 K HA 0.381 4.673 4.320 -0.046 0.000 0.267 59 K C -1.585 175.000 176.600 -0.025 0.000 0.991 59 K CA -2.737 53.525 56.287 -0.042 0.000 0.916 59 K CB -0.176 32.292 32.500 -0.053 0.000 1.041 59 K HN 0.119 8.346 8.250 -0.038 0.000 0.455 60 P HA 0.187 4.602 4.420 -0.008 0.000 0.275 60 P C -0.451 176.843 177.300 -0.010 0.000 1.276 60 P CA -0.445 62.647 63.100 -0.012 0.000 0.782 60 P CB 0.259 31.953 31.700 -0.010 0.000 0.851 61 E N 5.759 125.955 120.200 -0.006 0.000 3.196 61 E HA 0.011 4.357 4.350 -0.008 0.000 0.268 61 E C -0.548 176.051 176.600 -0.000 0.000 1.430 61 E CA -0.561 55.836 56.400 -0.004 0.000 1.176 61 E CB 0.102 29.801 29.700 -0.003 0.000 1.228 61 E HN 0.310 8.667 8.360 -0.004 0.000 0.730 62 A N -1.755 121.066 122.820 0.001 0.000 2.140 62 A HA 0.105 4.428 4.320 0.005 0.000 0.199 62 A C 0.611 178.199 177.584 0.008 0.000 1.416 62 A CA 0.326 52.365 52.037 0.004 0.000 1.018 62 A CB 0.823 19.824 19.000 0.002 0.000 1.117 62 A HN 0.155 8.305 8.150 0.000 0.000 0.480 63 E N 0.256 120.461 120.200 0.008 0.000 2.427 63 E HA 0.081 4.439 4.350 0.014 0.000 0.259 63 E C -1.385 175.227 176.600 0.019 0.000 1.267 63 E CA -1.028 55.379 56.400 0.012 0.000 1.425 63 E CB -0.962 28.742 29.700 0.007 0.000 1.482 63 E HN 0.126 8.489 8.360 0.004 0.000 0.460 64 E N 1.565 121.779 120.200 0.023 0.000 2.417 64 E HA -0.213 4.314 4.350 0.030 -0.159 0.261 64 E C -0.939 175.690 176.600 0.048 0.000 1.000 64 E CA 1.508 57.927 56.400 0.032 0.000 0.919 64 E CB 0.666 30.384 29.700 0.030 0.000 0.955 64 E HN -0.481 7.836 8.360 0.020 0.055 0.455 65 T N 0.444 115.036 114.554 0.062 0.000 2.816 65 T HA 0.511 5.029 4.350 0.097 -0.110 0.299 65 T C -2.169 172.607 174.700 0.128 0.000 1.230 65 T CA -2.060 60.096 62.100 0.093 0.000 1.007 65 T CB 2.980 71.899 68.868 0.086 0.000 1.289 65 T HN -0.029 8.245 8.240 0.057 0.000 0.508 66 c N 0.855 119.566 118.600 0.186 0.000 2.346 66 c HA 0.463 5.148 4.570 0.192 0.000 0.326 66 c C -1.883 172.410 174.090 0.339 0.000 1.224 66 c CA -1.352 55.113 56.329 0.226 0.000 1.408 66 c CB 0.963 43.585 42.510 0.187 0.000 2.089 66 c HN 0.545 8.775 8.230 0.204 0.122 0.456 67 F N 8.052 128.089 119.950 0.146 0.000 2.421 67 F HA 0.413 5.119 4.527 0.114 -0.110 0.337 67 F C -1.578 174.328 175.800 0.177 0.000 1.105 67 F CA -0.666 57.410 58.000 0.127 0.000 1.049 67 F CB 2.447 41.476 39.000 0.049 0.000 1.139 67 F HN 0.451 8.964 8.300 0.355 0.000 0.479 68 D N 6.893 126.878 120.400 -0.692 0.000 2.427 68 D HA 0.283 4.852 4.640 -0.119 0.000 0.226 68 D C -0.385 175.464 176.300 -0.752 0.000 1.076 68 D CA -1.269 52.480 54.000 -0.418 0.000 0.849 68 D CB 1.278 42.006 40.800 -0.120 0.000 1.052 68 D HN 0.411 8.249 8.370 -0.887 0.000 0.515 69 K N 5.916 126.177 120.400 -0.232 0.000 2.551 69 K HA -0.062 4.231 4.320 -0.046 0.000 0.192 69 K C -0.232 176.390 176.600 0.037 0.000 1.027 69 K CA 1.590 57.892 56.287 0.026 0.000 1.059 69 K CB -0.739 31.924 32.500 0.273 0.000 0.831 69 K HN 0.428 8.714 8.250 0.060 0.000 0.508 70 Y N -2.582 117.647 120.300 -0.118 0.000 2.476 70 Y HA 0.052 4.583 4.550 -0.032 0.000 0.283 70 Y C 0.956 176.829 175.900 -0.044 0.000 1.109 70 Y CA 1.683 59.752 58.100 -0.051 0.000 1.246 70 Y CB 0.101 38.549 38.460 -0.020 0.000 1.068 70 Y HN -0.219 8.276 8.280 0.302 -0.034 0.552 71 T N -6.932 107.657 114.554 0.057 0.000 3.016 71 T HA 0.090 4.462 4.350 0.036 0.000 0.271 71 T C 1.173 175.838 174.700 -0.059 0.000 0.968 71 T CA -0.387 61.718 62.100 0.008 0.000 0.891 71 T CB 1.769 70.651 68.868 0.023 0.000 1.149 71 T HN -0.639 7.595 8.240 -0.009 0.000 0.524 72 G N 3.748 112.464 108.800 -0.140 0.000 2.176 72 G HA2 -0.480 3.514 3.960 0.056 0.000 0.252 72 G HA3 -0.480 3.516 3.960 0.059 0.000 0.252 72 G C -1.108 173.738 174.900 -0.089 0.000 1.024 72 G CA 0.744 45.816 45.100 -0.047 0.000 0.755 72 G HN -0.009 8.156 8.290 -0.209 0.000 0.507 73 N N -0.450 118.039 118.700 -0.353 0.000 2.362 73 N HA 0.368 4.973 4.740 -0.225 0.000 0.299 73 N C -1.435 173.688 175.510 -0.646 0.000 1.170 73 N CA -1.468 51.328 53.050 -0.422 0.000 0.825 73 N CB 2.729 40.912 38.487 -0.506 0.000 1.299 73 N HN -0.601 7.477 8.380 -0.462 0.024 0.502 74 T N 0.989 115.200 114.554 -0.571 0.000 2.888 74 T HA 0.402 4.623 4.350 -0.214 0.000 0.284 74 T C -0.926 173.333 174.700 -0.736 0.000 1.017 74 T CA -0.575 61.283 62.100 -0.403 0.000 1.022 74 T CB 1.385 70.244 68.868 -0.015 0.000 1.013 74 T HN 0.063 8.028 8.240 -0.458 0.000 0.465 75 Y N 1.887 122.166 120.300 -0.034 0.000 2.634 75 Y HA 0.260 4.794 4.550 -0.027 0.000 0.340 75 Y C -1.521 174.391 175.900 0.021 0.000 1.058 75 Y CA -1.913 56.172 58.100 -0.025 0.000 1.081 75 Y CB 3.437 41.869 38.460 -0.046 0.000 1.295 75 Y HN 0.540 8.889 8.280 0.114 0.000 0.487 76 R N -0.383 120.230 120.500 0.189 0.000 2.643 76 R HA 0.138 4.541 4.340 0.105 0.000 0.272 76 R C -0.979 175.390 176.300 0.114 0.000 0.995 76 R CA -1.057 55.115 56.100 0.119 0.000 1.032 76 R CB 2.354 32.701 30.300 0.078 0.000 1.126 76 R HN 0.407 8.801 8.270 0.207 0.000 0.505 77 V N 2.926 122.890 119.914 0.083 0.000 2.452 77 V HA -0.395 3.768 4.120 0.073 0.000 0.286 77 V C 0.219 176.346 176.094 0.054 0.000 0.995 77 V CA 0.980 63.319 62.300 0.066 0.000 1.116 77 V CB -0.504 31.349 31.823 0.049 0.000 0.954 77 V HN -0.392 7.842 8.190 0.073 0.000 0.473 78 G N 7.927 116.758 108.800 0.052 0.000 2.148 78 G HA2 -0.294 3.687 3.960 0.036 0.000 0.157 78 G HA3 -0.294 3.682 3.960 0.027 0.000 0.157 78 G C -1.282 173.645 174.900 0.046 0.000 1.012 78 G CA -0.367 44.756 45.100 0.039 0.000 0.677 78 G HN 0.006 8.329 8.290 0.056 0.000 0.506 79 D N -0.238 120.201 120.400 0.065 0.000 2.414 79 D HA 0.543 5.222 4.640 0.064 0.000 0.241 79 D C -1.643 174.688 176.300 0.052 0.000 1.008 79 D CA -0.924 53.124 54.000 0.080 0.000 1.001 79 D CB 3.058 43.945 40.800 0.145 0.000 1.277 79 D HN -0.517 7.897 8.370 0.073 0.000 0.538 80 T N -3.512 111.075 114.554 0.054 0.000 2.896 80 T HA 0.217 4.521 4.350 -0.075 0.000 0.297 80 T C -1.460 173.283 174.700 0.071 0.000 1.108 80 T CA -1.123 60.969 62.100 -0.013 0.000 1.004 80 T CB 2.593 71.423 68.868 -0.063 0.000 1.159 80 T HN 0.105 8.392 8.240 0.079 0.000 0.499 81 Y N -2.473 117.713 120.300 -0.189 0.000 2.656 81 Y HA 0.379 4.894 4.550 -0.058 0.000 0.334 81 Y C -3.124 172.717 175.900 -0.099 0.000 1.179 81 Y CA -1.529 56.489 58.100 -0.137 0.000 1.050 81 Y CB 1.534 39.867 38.460 -0.212 0.000 1.308 81 Y HN 0.020 8.007 8.280 -0.490 0.000 0.456 82 E N 1.585 121.815 120.200 0.050 0.000 2.155 82 E HA 0.184 4.461 4.350 -0.122 0.000 0.264 82 E C -1.048 175.614 176.600 0.104 0.000 0.886 82 E CA -0.977 55.418 56.400 -0.007 0.000 0.752 82 E CB 1.783 31.485 29.700 0.004 0.000 1.133 82 E HN 0.213 8.673 8.360 0.166 0.000 0.414 83 R N 2.754 123.306 120.500 0.086 0.000 2.651 83 R HA 0.569 4.998 4.340 0.148 0.000 0.278 83 R C -2.480 173.910 176.300 0.150 0.000 1.010 83 R CA -3.851 52.341 56.100 0.152 0.000 0.896 83 R CB 2.469 32.913 30.300 0.239 0.000 1.211 83 R HN 0.474 8.744 8.270 -0.001 0.000 0.456 84 P HA 0.069 4.681 4.420 0.201 -0.071 0.276 84 P C -1.414 176.032 177.300 0.242 0.000 1.252 84 P CA -0.816 62.396 63.100 0.186 0.000 0.802 84 P CB 1.235 33.012 31.700 0.128 0.000 1.035 85 K N -0.433 120.155 120.400 0.313 0.000 2.592 85 K HA -0.021 4.423 4.320 0.207 0.000 0.259 85 K C -2.241 174.540 176.600 0.302 0.000 0.937 85 K CA 0.071 56.520 56.287 0.270 0.000 0.874 85 K CB 2.362 34.945 32.500 0.138 0.000 1.339 85 K HN 0.202 8.513 8.250 0.328 0.137 0.425 86 D N 4.499 125.012 120.400 0.188 0.000 2.746 86 D HA -0.268 4.440 4.640 0.113 0.000 0.241 86 D C -0.421 175.975 176.300 0.161 0.000 1.140 86 D CA 1.362 55.463 54.000 0.168 0.000 0.707 86 D CB -1.038 39.886 40.800 0.207 0.000 1.034 86 D HN 0.319 8.774 8.370 0.142 0.000 0.423 87 S N -3.934 111.837 115.700 0.119 0.000 3.143 87 S HA -0.357 4.157 4.470 0.073 0.000 0.291 87 S C -0.799 173.853 174.600 0.085 0.000 1.294 87 S CA 1.182 59.434 58.200 0.086 0.000 1.115 87 S CB -0.253 62.986 63.200 0.064 0.000 1.318 87 S HN 0.483 8.858 8.310 0.109 0.000 0.685 88 M N -2.356 117.325 119.600 0.134 0.000 2.739 88 M HA 0.153 4.647 4.480 0.023 0.000 0.284 88 M C -2.062 174.303 176.300 0.107 0.000 1.103 88 M CA -0.739 54.609 55.300 0.080 0.000 0.809 88 M CB 3.351 35.977 32.600 0.043 0.000 1.708 88 M HN -0.713 7.471 8.290 0.196 0.225 0.481 89 I N -1.323 119.240 120.570 -0.012 0.000 2.500 89 I HA 0.259 4.525 4.170 0.160 0.000 0.286 89 I C -3.182 172.876 176.117 -0.099 0.000 1.063 89 I CA -0.836 60.481 61.300 0.028 0.000 1.062 89 I CB 2.722 40.715 38.000 -0.013 0.000 1.223 89 I HN -0.091 8.021 8.210 -0.163 0.000 0.435 90 W N 8.301 129.557 121.300 -0.073 0.000 2.478 90 W HA 0.384 5.045 4.660 -0.110 -0.067 0.318 90 W C -1.373 175.031 176.519 -0.191 0.000 1.062 90 W CA -1.472 55.797 57.345 -0.126 0.000 1.210 90 W CB 2.265 31.636 29.460 -0.149 0.000 1.325 90 W HN 0.782 9.186 8.180 0.374 0.000 0.496 91 D N 4.362 124.740 120.400 -0.037 0.000 2.896 91 D HA 0.105 4.720 4.640 -0.192 -0.090 0.240 91 D C -1.061 175.072 176.300 -0.278 0.000 1.193 91 D CA -1.239 52.663 54.000 -0.164 0.000 0.983 91 D CB -0.800 39.917 40.800 -0.139 0.000 1.074 91 D HN -0.167 8.170 8.370 -0.055 0.000 0.496 92 c N 1.047 119.377 118.600 -0.449 0.000 2.611 92 c HA -0.145 4.332 4.570 -0.317 -0.098 0.416 92 c C -0.017 173.595 174.090 -0.796 0.000 1.366 92 c CA 0.119 56.088 56.329 -0.600 0.000 1.761 92 c CB 0.322 42.404 42.510 -0.712 0.000 2.619 92 c HN -0.192 7.734 8.230 -0.403 0.062 0.606 93 T N 4.964 119.274 114.554 -0.407 0.000 2.856 93 T HA 0.273 4.429 4.350 -0.323 0.000 0.283 93 T C -1.500 173.123 174.700 -0.127 0.000 1.008 93 T CA -2.238 59.704 62.100 -0.263 0.000 0.997 93 T CB 1.524 70.304 68.868 -0.147 0.000 0.992 93 T HN 0.762 8.734 8.240 -0.279 0.100 0.454 94 c N 4.716 123.290 118.600 -0.042 0.000 2.285 94 c HA 0.128 4.722 4.570 0.040 0.000 0.335 94 c C -0.422 173.685 174.090 0.028 0.000 1.267 94 c CA 0.604 56.952 56.329 0.032 0.000 1.762 94 c CB -1.464 41.098 42.510 0.086 0.000 2.365 94 c HN 0.412 8.615 8.230 -0.045 0.000 0.527 95 I N 4.274 124.860 120.570 0.028 0.000 3.436 95 I HA 0.505 4.688 4.170 0.021 0.000 0.296 95 I C -0.213 175.925 176.117 0.035 0.000 1.143 95 I CA -2.674 58.640 61.300 0.023 0.000 1.009 95 I CB 2.012 40.018 38.000 0.009 0.000 1.301 95 I HN 0.239 8.467 8.210 0.031 0.000 0.503 96 G N -1.326 107.490 108.800 0.027 0.000 3.320 96 G HA2 0.052 4.030 3.960 0.030 0.000 0.180 96 G HA3 0.052 4.099 3.960 0.034 -0.067 0.180 96 G C -1.536 173.376 174.900 0.020 0.000 1.267 96 G CA 0.793 45.910 45.100 0.029 0.000 0.822 96 G HN 0.173 8.475 8.290 0.020 0.000 0.681 97 A N 2.214 125.043 122.820 0.016 0.000 2.667 97 A HA -0.321 4.005 4.320 0.011 0.000 0.298 97 A C 0.801 178.392 177.584 0.011 0.000 1.483 97 A CA 0.358 52.402 52.037 0.012 0.000 0.738 97 A CB -2.068 16.938 19.000 0.010 0.000 1.067 97 A HN 0.220 8.381 8.150 0.017 0.000 0.451 98 G N -4.385 104.422 108.800 0.012 0.000 2.203 98 G HA2 -0.430 3.535 3.960 0.007 0.000 0.263 98 G HA3 -0.430 3.632 3.960 0.010 -0.096 0.263 98 G C -1.073 173.833 174.900 0.010 0.000 1.012 98 G CA 0.673 45.779 45.100 0.010 0.000 0.749 98 G HN 0.380 8.757 8.290 0.013 -0.079 0.512 99 R N -1.393 119.115 120.500 0.014 0.000 5.328 99 R HA 0.011 4.357 4.340 0.012 0.000 0.106 99 R C -2.183 174.131 176.300 0.023 0.000 1.206 99 R CA 0.016 56.126 56.100 0.015 0.000 0.839 99 R CB 2.953 33.262 30.300 0.015 0.000 1.258 99 R HN -0.900 7.222 8.270 0.017 0.159 0.391 100 G N 0.235 109.052 108.800 0.029 0.000 2.329 100 G HA2 -0.060 3.927 3.960 0.044 0.000 0.234 100 G HA3 -0.060 4.058 3.960 0.045 -0.130 0.234 100 G C -2.106 172.822 174.900 0.047 0.000 2.693 100 G CA -0.554 44.571 45.100 0.042 0.000 1.036 100 G HN -0.205 8.100 8.290 0.025 0.000 0.602 101 R N -1.332 119.193 120.500 0.041 0.000 2.828 101 R HA 0.462 4.829 4.340 0.046 0.000 0.264 101 R C -1.930 174.395 176.300 0.041 0.000 1.022 101 R CA -1.857 54.266 56.100 0.039 0.000 1.021 101 R CB 2.436 32.750 30.300 0.024 0.000 1.163 101 R HN -0.342 7.950 8.270 0.036 0.000 0.494 102 I N 0.066 120.657 120.570 0.035 0.000 2.420 102 I HA 0.245 4.430 4.170 0.024 0.000 0.282 102 I C -0.580 175.523 176.117 -0.022 0.000 1.019 102 I CA -0.629 60.683 61.300 0.020 0.000 1.130 102 I CB 1.355 39.382 38.000 0.045 0.000 1.262 102 I HN 0.187 8.417 8.210 0.033 0.000 0.454 103 S N 8.071 123.748 115.700 -0.039 0.000 2.489 103 S HA 0.157 4.604 4.470 -0.039 0.000 0.277 103 S C -1.800 172.745 174.600 -0.093 0.000 1.230 103 S CA -0.071 58.098 58.200 -0.052 0.000 1.053 103 S CB 1.161 64.338 63.200 -0.038 0.000 0.955 103 S HN -0.042 8.248 8.310 -0.034 0.000 0.488 104 c N 5.942 124.495 118.600 -0.078 0.000 2.319 104 c HA 0.167 4.663 4.570 -0.123 0.000 0.323 104 c C -1.196 172.981 174.090 0.145 0.000 1.277 104 c CA 0.010 56.295 56.329 -0.073 0.000 1.517 104 c CB 1.384 43.747 42.510 -0.244 0.000 2.206 104 c HN 0.545 8.741 8.230 -0.057 0.000 0.486 105 T N 6.196 120.881 114.554 0.217 0.000 2.907 105 T HA 0.230 4.787 4.350 0.345 0.000 0.292 105 T C -1.872 172.910 174.700 0.137 0.000 1.043 105 T CA -1.691 60.549 62.100 0.234 0.000 1.003 105 T CB 2.720 71.603 68.868 0.025 0.000 1.084 105 T HN 0.290 8.584 8.240 0.091 0.000 0.483 106 I N 3.352 123.688 120.570 -0.389 0.000 2.662 106 I HA -0.256 3.130 4.170 -1.307 0.000 0.291 106 I C -0.666 175.172 176.117 -0.465 0.000 1.046 106 I CA -1.621 59.099 61.300 -0.968 0.000 1.361 106 I CB 1.138 38.345 38.000 -1.322 0.000 1.429 106 I HN 0.395 8.435 8.210 -0.283 0.000 0.558 107 A N 6.047 128.610 122.820 -0.429 0.000 3.208 107 A HA 0.059 4.245 4.320 -0.223 0.000 0.252 107 A C -2.413 175.047 177.584 -0.206 0.000 1.225 107 A CA -0.189 51.700 52.037 -0.247 0.000 0.980 107 A CB 0.778 19.676 19.000 -0.171 0.000 1.414 107 A HN 0.176 7.990 8.150 -0.560 0.000 0.721 108 N N 0.459 119.029 118.700 -0.218 0.000 2.427 108 N HA -0.157 4.496 4.740 -0.144 0.000 0.269 108 N C -0.603 174.845 175.510 -0.103 0.000 1.235 108 N CA 0.679 53.637 53.050 -0.154 0.000 0.934 108 N CB 0.054 38.451 38.487 -0.150 0.000 1.121 108 N HN 0.074 8.299 8.380 -0.258 0.000 0.480 109 R N 0.000 120.453 120.500 -0.078 0.000 2.786 109 R HA 0.000 4.304 4.340 -0.059 0.000 0.208 109 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 109 R CB 0.000 30.273 30.300 -0.046 0.000 0.687 109 R HN 0.000 8.225 8.270 -0.075 0.000 0.535