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 1x8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRKAFVMQV NPDAHEEYQR RHNPIWPELE AVLKSHGAHN YAIYLDKARN DATA SEQUENCE LLFAMVEIES EERWNAVAST DVCQRWWKYM TDVMPANPDN SPVSSELQEV DATA SEQUENCE FYLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.219 55.300 -0.134 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 I N 1.765 122.262 120.570 -0.123 0.000 2.352 2 I HA 0.304 4.485 4.170 0.018 0.000 0.290 2 I C -0.006 176.021 176.117 -0.150 0.000 1.036 2 I CA 0.190 61.417 61.300 -0.123 0.000 1.336 2 I CB 0.565 38.507 38.000 -0.097 0.000 1.407 2 I HN 0.316 8.526 8.210 -0.000 0.000 0.497 3 R N 6.384 126.792 120.500 -0.154 0.000 2.265 3 R HA 0.460 4.811 4.340 0.018 0.000 0.314 3 R C -0.503 175.735 176.300 -0.103 0.000 1.053 3 R CA -0.544 55.468 56.100 -0.146 0.000 0.931 3 R CB 0.842 31.037 30.300 -0.175 0.000 1.024 3 R HN 0.505 8.775 8.270 -0.000 0.000 0.457 4 K N 1.480 121.816 120.400 -0.107 0.000 2.378 4 K HA 0.599 4.930 4.320 0.018 0.000 0.252 4 K C -1.243 175.396 176.600 0.064 0.000 0.931 4 K CA -0.633 55.635 56.287 -0.031 0.000 0.794 4 K CB 2.440 34.869 32.500 -0.118 0.000 1.181 4 K HN 0.581 8.831 8.250 -0.000 0.000 0.425 5 A N 2.877 125.804 122.820 0.178 0.000 2.449 5 A HA 0.860 5.191 4.320 0.018 0.000 0.302 5 A C -1.328 176.480 177.584 0.374 0.000 1.048 5 A CA -0.710 51.445 52.037 0.196 0.000 0.708 5 A CB 0.614 19.753 19.000 0.232 0.000 1.274 5 A HN 0.652 8.802 8.150 -0.000 0.000 0.410 6 F N -0.214 119.839 119.950 0.171 0.000 2.711 6 F HA 0.809 5.346 4.527 0.017 0.000 0.313 6 F C -1.045 174.886 175.800 0.217 0.000 1.141 6 F CA -1.437 56.668 58.000 0.174 0.000 0.941 6 F CB 1.345 40.439 39.000 0.156 0.000 1.349 6 F HN 0.634 8.934 8.300 -0.000 0.000 0.464 7 V N 2.839 122.942 119.914 0.315 0.000 2.656 7 V HA 0.773 4.904 4.120 0.018 0.000 0.307 7 V C -1.088 175.131 176.094 0.207 0.000 1.051 7 V CA -0.672 61.745 62.300 0.195 0.000 0.893 7 V CB 1.937 33.848 31.823 0.146 0.000 0.999 7 V HN 0.918 9.108 8.190 -0.000 0.000 0.426 8 M N 4.425 124.108 119.600 0.137 0.000 2.788 8 M HA 0.626 5.117 4.480 0.018 0.000 0.291 8 M C -0.863 175.437 176.300 0.000 0.000 1.213 8 M CA -0.755 54.602 55.300 0.095 0.000 0.768 8 M CB 2.394 35.074 32.600 0.133 0.000 1.766 8 M HN 0.589 8.879 8.290 -0.000 0.000 0.460 9 Q N 0.044 119.820 119.800 -0.039 0.000 2.445 9 Q HA 0.812 5.163 4.340 0.018 0.000 0.281 9 Q C -1.672 174.241 176.000 -0.145 0.000 1.101 9 Q CA -0.963 54.793 55.803 -0.078 0.000 0.833 9 Q CB 3.381 32.093 28.738 -0.043 0.000 1.416 9 Q HN 0.503 8.773 8.270 -0.000 0.000 0.451 10 V N 0.584 120.405 119.914 -0.155 0.000 2.925 10 V HA 0.355 4.486 4.120 0.018 0.000 0.311 10 V C -1.327 174.748 176.094 -0.032 0.000 1.104 10 V CA -0.715 61.479 62.300 -0.176 0.000 0.954 10 V CB 2.272 33.864 31.823 -0.384 0.000 1.022 10 V HN 0.830 9.020 8.190 -0.000 0.000 0.427 11 N N 7.068 125.769 118.700 0.002 0.000 2.407 11 N HA 0.153 4.904 4.740 0.018 0.000 0.250 11 N C -1.732 173.827 175.510 0.080 0.000 1.236 11 N CA -0.446 52.621 53.050 0.029 0.000 0.879 11 N CB 1.006 39.502 38.487 0.015 0.000 1.088 11 N HN 0.607 8.987 8.380 -0.000 0.000 0.450 12 P HA -0.180 4.240 4.420 -0.000 0.000 0.218 12 P C 0.242 177.422 177.300 -0.200 0.000 1.148 12 P CA 1.459 64.534 63.100 -0.041 0.000 0.822 12 P CB 0.145 31.818 31.700 -0.044 0.000 0.784 13 D N -0.718 119.628 120.400 -0.090 0.000 2.342 13 D HA 0.155 4.806 4.640 0.018 0.000 0.221 13 D C 0.954 177.237 176.300 -0.029 0.000 1.101 13 D CA -0.227 53.720 54.000 -0.088 0.000 0.837 13 D CB -0.260 40.512 40.800 -0.048 0.000 0.938 13 D HN 0.116 8.486 8.370 -0.000 0.000 0.508 14 A N -0.164 122.680 122.820 0.040 0.000 2.606 14 A HA 0.220 4.550 4.320 0.018 0.000 0.290 14 A C 0.703 178.425 177.584 0.230 0.000 1.174 14 A CA -0.433 51.669 52.037 0.109 0.000 0.958 14 A CB -0.269 18.785 19.000 0.089 0.000 1.194 14 A HN 0.027 8.177 8.150 -0.000 0.000 0.526 15 H N 0.384 119.476 119.070 0.037 0.000 2.293 15 H HA -0.141 4.426 4.556 0.019 0.000 0.300 15 H C 1.908 177.292 175.328 0.092 0.000 1.082 15 H CA 1.974 58.053 56.048 0.051 0.000 1.308 15 H CB -0.009 29.768 29.762 0.024 0.000 1.375 15 H HN 0.720 9.000 8.280 -0.000 0.000 0.495 16 E N 0.341 120.662 120.200 0.201 0.000 2.051 16 E HA -0.216 4.145 4.350 0.018 0.000 0.192 16 E C 2.124 178.799 176.600 0.126 0.000 0.991 16 E CA 1.253 57.735 56.400 0.135 0.000 0.799 16 E CB 0.151 29.904 29.700 0.088 0.000 0.748 16 E HN 0.356 8.716 8.360 -0.000 0.000 0.449 17 E N -0.201 120.069 120.200 0.117 0.000 2.110 17 E HA -0.228 4.133 4.350 0.018 0.000 0.193 17 E C 1.851 178.513 176.600 0.103 0.000 0.988 17 E CA 1.353 57.807 56.400 0.089 0.000 0.804 17 E CB -0.542 29.193 29.700 0.059 0.000 0.745 17 E HN 0.460 8.820 8.360 -0.000 0.000 0.458 18 Y N 0.859 121.184 120.300 0.042 0.000 2.145 18 Y HA -0.221 4.340 4.550 0.018 0.000 0.286 18 Y C 2.436 178.414 175.900 0.131 0.000 1.145 18 Y CA 2.418 60.552 58.100 0.056 0.000 1.148 18 Y CB -0.284 38.179 38.460 0.005 0.000 0.981 18 Y HN 0.151 8.431 8.280 -0.000 0.000 0.507 19 Q N -0.122 119.788 119.800 0.183 0.000 2.084 19 Q HA -0.272 4.079 4.340 0.018 0.000 0.202 19 Q C 2.386 178.434 176.000 0.079 0.000 0.978 19 Q CA 1.738 57.597 55.803 0.095 0.000 0.844 19 Q CB -0.204 28.598 28.738 0.106 0.000 0.898 19 Q HN 0.317 8.587 8.270 -0.000 0.000 0.426 20 R N 0.657 121.205 120.500 0.080 0.000 2.105 20 R HA -0.093 4.258 4.340 0.018 0.000 0.239 20 R C 1.920 178.263 176.300 0.071 0.000 1.135 20 R CA 1.668 57.810 56.100 0.071 0.000 0.967 20 R CB -0.163 30.179 30.300 0.069 0.000 0.861 20 R HN 0.234 8.504 8.270 -0.000 0.000 0.442 21 R N -1.251 119.278 120.500 0.048 0.000 2.237 21 R HA -0.078 4.273 4.340 0.018 0.000 0.219 21 R C 0.782 177.047 176.300 -0.059 0.000 1.080 21 R CA 1.241 57.342 56.100 0.002 0.000 0.995 21 R CB -0.169 30.027 30.300 -0.173 0.000 0.875 21 R HN 0.443 8.713 8.270 -0.000 0.000 0.462 22 H N -0.842 118.188 119.070 -0.067 0.000 2.542 22 H HA 0.247 4.814 4.556 0.018 0.000 0.283 22 H C -0.386 174.906 175.328 -0.060 0.000 1.059 22 H CA -0.089 55.913 56.048 -0.077 0.000 1.162 22 H CB 0.389 30.045 29.762 -0.177 0.000 1.539 22 H HN 0.011 8.291 8.280 -0.000 0.000 0.543 23 N N 2.240 120.977 118.700 0.062 0.000 2.750 23 N HA 0.149 4.900 4.740 0.018 0.000 0.253 23 N C -2.791 172.745 175.510 0.043 0.000 1.408 23 N CA -0.724 52.350 53.050 0.040 0.000 0.780 23 N CB 2.453 40.963 38.487 0.039 0.000 1.191 23 N HN 0.276 8.656 8.380 -0.000 0.000 0.511 24 P HA 0.524 4.944 4.420 -0.000 0.000 0.287 24 P C 0.281 177.583 177.300 0.004 0.000 1.292 24 P CA -0.627 62.481 63.100 0.014 0.000 0.879 24 P CB 1.749 33.455 31.700 0.011 0.000 1.214 25 I N -3.346 117.165 120.570 -0.099 0.000 3.211 25 I HA 0.311 4.492 4.170 0.018 0.000 0.297 25 I C 0.063 176.135 176.117 -0.075 0.000 1.095 25 I CA -0.985 60.158 61.300 -0.260 0.000 1.239 25 I CB 0.086 37.717 38.000 -0.615 0.000 1.455 25 I HN 0.172 8.382 8.210 -0.000 0.000 0.630 26 W N 2.138 123.319 121.300 -0.199 0.000 2.257 26 W HA 0.204 4.875 4.660 0.019 0.000 0.337 26 W C -1.768 174.653 176.519 -0.164 0.000 1.321 26 W CA -1.721 55.551 57.345 -0.121 0.000 1.267 26 W CB -0.949 28.466 29.460 -0.075 0.000 1.187 26 W HN 0.444 8.624 8.180 -0.000 0.000 0.565 27 P HA -0.217 4.203 4.420 -0.000 0.000 0.218 27 P C 1.400 178.703 177.300 0.006 0.000 1.148 27 P CA 2.288 65.402 63.100 0.023 0.000 0.822 27 P CB 0.202 31.907 31.700 0.009 0.000 0.784 28 E N -0.734 119.484 120.200 0.029 0.000 2.274 28 E HA -0.126 4.234 4.350 0.018 0.000 0.194 28 E C 1.817 178.408 176.600 -0.015 0.000 0.996 28 E CA 0.526 56.928 56.400 0.004 0.000 0.840 28 E CB -1.000 28.696 29.700 -0.007 0.000 0.772 28 E HN 0.136 8.496 8.360 -0.000 0.000 0.491 29 L N 1.534 122.745 121.223 -0.020 0.000 2.095 29 L HA -0.032 4.319 4.340 0.018 0.000 0.204 29 L C 2.359 179.109 176.870 -0.200 0.000 1.080 29 L CA 1.874 56.602 54.840 -0.185 0.000 0.759 29 L CB -0.333 41.450 42.059 -0.460 0.000 0.914 29 L HN 0.184 8.414 8.230 -0.000 0.000 0.439 30 E N -0.341 119.764 120.200 -0.159 0.000 2.058 30 E HA -0.261 4.100 4.350 0.018 0.000 0.194 30 E C 2.096 178.659 176.600 -0.062 0.000 0.997 30 E CA 1.276 57.607 56.400 -0.115 0.000 0.801 30 E CB -0.173 29.474 29.700 -0.088 0.000 0.746 30 E HN 0.604 8.964 8.360 -0.000 0.000 0.450 31 A N 0.494 123.287 122.820 -0.046 0.000 1.883 31 A HA -0.173 4.158 4.320 0.018 0.000 0.217 31 A C 2.429 180.011 177.584 -0.003 0.000 1.186 31 A CA 1.681 53.706 52.037 -0.020 0.000 0.624 31 A CB -0.795 18.196 19.000 -0.015 0.000 0.822 31 A HN 0.246 8.396 8.150 -0.000 0.000 0.444 32 V N -0.013 119.879 119.914 -0.036 0.000 2.358 32 V HA -0.238 3.893 4.120 0.018 0.000 0.246 32 V C 2.570 178.644 176.094 -0.033 0.000 1.047 32 V CA 1.875 64.147 62.300 -0.046 0.000 1.035 32 V CB -0.698 31.017 31.823 -0.179 0.000 0.658 32 V HN 0.564 8.754 8.190 -0.000 0.000 0.452 33 L N -0.535 120.656 121.223 -0.054 0.000 2.046 33 L HA -0.165 4.186 4.340 0.018 0.000 0.208 33 L C 2.727 179.671 176.870 0.124 0.000 1.077 33 L CA 1.426 56.302 54.840 0.060 0.000 0.747 33 L CB -0.583 41.543 42.059 0.112 0.000 0.896 33 L HN 0.249 8.479 8.230 -0.000 0.000 0.432 34 K N -0.386 120.043 120.400 0.048 0.000 2.057 34 K HA -0.047 4.284 4.320 0.018 0.000 0.206 34 K C 2.270 178.893 176.600 0.038 0.000 1.050 34 K CA 1.157 57.440 56.287 -0.007 0.000 0.935 34 K CB -0.472 32.007 32.500 -0.035 0.000 0.715 34 K HN 0.151 8.401 8.250 -0.000 0.000 0.439 35 S N 0.714 116.470 115.700 0.093 0.000 2.383 35 S HA -0.136 4.345 4.470 0.018 0.000 0.229 35 S C 1.248 175.911 174.600 0.105 0.000 1.030 35 S CA 1.158 59.419 58.200 0.102 0.000 1.002 35 S CB -0.277 63.005 63.200 0.137 0.000 0.829 35 S HN 0.381 8.691 8.310 -0.000 0.000 0.467 36 H N 0.280 119.372 119.070 0.037 0.000 2.555 36 H HA 0.355 4.922 4.556 0.018 0.000 0.283 36 H C 1.401 176.816 175.328 0.144 0.000 1.037 36 H CA 0.081 56.177 56.048 0.079 0.000 1.169 36 H CB -0.530 29.270 29.762 0.063 0.000 1.375 36 H HN 0.407 8.687 8.280 -0.000 0.000 0.582 37 G N -0.239 108.668 108.800 0.177 0.000 2.147 37 G HA2 -0.214 3.757 3.960 0.018 0.000 0.244 37 G HA3 -0.214 3.757 3.960 0.018 0.000 0.244 37 G C 0.330 175.327 174.900 0.161 0.000 1.005 37 G CA 0.129 45.334 45.100 0.176 0.000 0.713 37 G HN 0.710 9.000 8.290 -0.000 0.000 0.515 38 A N -0.131 122.725 122.820 0.060 0.000 2.327 38 A HA 0.816 5.147 4.320 0.018 0.000 0.283 38 A C -0.076 177.358 177.584 -0.251 0.000 1.127 38 A CA -0.130 51.894 52.037 -0.021 0.000 0.810 38 A CB 0.652 19.736 19.000 0.139 0.000 1.066 38 A HN 0.714 8.864 8.150 -0.000 0.000 0.492 39 H N -0.051 118.988 119.070 -0.052 0.000 2.894 39 H HA 0.394 4.962 4.556 0.020 0.000 0.367 39 H C -0.391 174.928 175.328 -0.014 0.000 1.144 39 H CA -0.429 55.611 56.048 -0.012 0.000 1.180 39 H CB 0.943 30.690 29.762 -0.025 0.000 1.758 39 H HN 0.886 9.166 8.280 -0.000 0.000 0.541 40 N N 0.536 119.314 118.700 0.130 0.000 2.705 40 N HA -0.273 4.478 4.740 0.018 0.000 0.255 40 N C -1.252 174.325 175.510 0.112 0.000 1.008 40 N CA 0.083 53.192 53.050 0.099 0.000 0.742 40 N CB -0.780 37.755 38.487 0.080 0.000 0.906 40 N HN 0.369 8.749 8.380 -0.000 0.000 0.541 41 Y N 1.342 121.628 120.300 -0.023 0.000 2.486 41 Y HA 0.524 5.086 4.550 0.019 0.000 0.348 41 Y C 0.196 176.054 175.900 -0.071 0.000 1.000 41 Y CA -1.291 56.790 58.100 -0.031 0.000 1.253 41 Y CB -0.011 38.466 38.460 0.029 0.000 1.140 41 Y HN 0.307 8.587 8.280 -0.000 0.000 0.526 42 A N 7.530 130.475 122.820 0.209 0.000 2.386 42 A HA 0.812 5.143 4.320 0.018 0.000 0.311 42 A C -1.349 176.079 177.584 -0.260 0.000 1.068 42 A CA -0.740 51.227 52.037 -0.117 0.000 0.743 42 A CB 0.930 19.859 19.000 -0.119 0.000 1.258 42 A HN 0.670 8.820 8.150 -0.000 0.000 0.429 43 I N 1.616 121.899 120.570 -0.478 0.000 2.498 43 I HA 0.414 4.595 4.170 0.018 0.000 0.290 43 I C -1.508 174.263 176.117 -0.576 0.000 1.032 43 I CA -0.446 60.614 61.300 -0.400 0.000 1.073 43 I CB 1.910 39.776 38.000 -0.223 0.000 1.251 43 I HN 0.667 8.877 8.210 -0.000 0.000 0.426 44 Y N 5.526 125.762 120.300 -0.106 0.000 2.393 44 Y HA 0.526 5.088 4.550 0.019 0.000 0.341 44 Y C -0.375 175.527 175.900 0.004 0.000 0.988 44 Y CA -0.943 57.155 58.100 -0.003 0.000 1.078 44 Y CB 1.971 40.497 38.460 0.110 0.000 1.203 44 Y HN 0.359 8.639 8.280 -0.000 0.000 0.453 45 L N 3.814 125.095 121.223 0.097 0.000 2.289 45 L HA 0.430 4.781 4.340 0.018 0.000 0.285 45 L C -0.549 176.317 176.870 -0.007 0.000 1.049 45 L CA -0.281 54.538 54.840 -0.034 0.000 0.804 45 L CB 0.874 42.858 42.059 -0.125 0.000 1.195 45 L HN 0.603 8.833 8.230 -0.000 0.000 0.428 46 D N 4.009 124.381 120.400 -0.046 0.000 2.467 46 D HA 0.157 4.808 4.640 0.018 0.000 0.220 46 D C 0.656 176.922 176.300 -0.058 0.000 1.103 46 D CA -0.100 53.885 54.000 -0.025 0.000 0.886 46 D CB 0.847 41.636 40.800 -0.018 0.000 1.025 46 D HN 0.641 9.011 8.370 -0.000 0.000 0.514 47 K N 1.910 122.296 120.400 -0.024 0.000 2.057 47 K HA -0.130 4.201 4.320 0.018 0.000 0.207 47 K C 1.814 178.495 176.600 0.134 0.000 1.049 47 K CA 1.322 57.647 56.287 0.062 0.000 0.931 47 K CB 0.094 32.675 32.500 0.135 0.000 0.714 47 K HN 0.392 8.642 8.250 -0.000 0.000 0.440 48 A N 1.442 124.301 122.820 0.065 0.000 2.015 48 A HA -0.129 4.202 4.320 0.018 0.000 0.219 48 A C 1.753 179.362 177.584 0.042 0.000 1.163 48 A CA 1.193 53.260 52.037 0.050 0.000 0.646 48 A CB -0.168 18.846 19.000 0.024 0.000 0.806 48 A HN 0.226 8.376 8.150 -0.000 0.000 0.448 49 R N -1.313 119.204 120.500 0.027 0.000 2.397 49 R HA 0.123 4.474 4.340 0.018 0.000 0.241 49 R C -0.370 175.937 176.300 0.012 0.000 0.914 49 R CA 0.073 56.181 56.100 0.013 0.000 1.071 49 R CB 0.230 30.526 30.300 -0.006 0.000 1.116 49 R HN 0.400 8.670 8.270 -0.000 0.000 0.524 50 N N 1.208 119.925 118.700 0.027 0.000 2.740 50 N HA -0.173 4.577 4.740 0.018 0.000 0.248 50 N C -0.964 174.501 175.510 -0.076 0.000 1.062 50 N CA 1.037 54.088 53.050 0.003 0.000 0.704 50 N CB -1.220 37.305 38.487 0.064 0.000 0.968 50 N HN 0.283 8.663 8.380 -0.000 0.000 0.547 51 L N -0.101 121.068 121.223 -0.090 0.000 2.333 51 L HA 0.610 4.961 4.340 0.018 0.000 0.269 51 L C 0.340 177.153 176.870 -0.094 0.000 1.010 51 L CA -0.826 53.971 54.840 -0.072 0.000 0.818 51 L CB 1.675 43.719 42.059 -0.025 0.000 1.306 51 L HN -0.060 8.170 8.230 -0.000 0.000 0.430 52 L N 2.625 123.806 121.223 -0.071 0.000 2.343 52 L HA 0.401 4.752 4.340 0.018 0.000 0.278 52 L C -0.995 175.918 176.870 0.070 0.000 0.996 52 L CA -0.370 54.434 54.840 -0.061 0.000 0.831 52 L CB 1.839 43.789 42.059 -0.182 0.000 1.232 52 L HN 0.352 8.582 8.230 -0.000 0.000 0.413 53 F N 4.266 124.191 119.950 -0.041 0.000 2.391 53 F HA 0.736 5.273 4.527 0.016 0.000 0.359 53 F C -0.045 175.726 175.800 -0.048 0.000 1.122 53 F CA -1.039 56.944 58.000 -0.029 0.000 1.120 53 F CB 0.856 39.877 39.000 0.034 0.000 1.142 53 F HN 0.431 8.731 8.300 -0.000 0.000 0.483 54 A N 7.903 130.436 122.820 -0.478 0.000 2.337 54 A HA 0.830 5.161 4.320 0.018 0.000 0.329 54 A C -1.056 176.076 177.584 -0.754 0.000 1.146 54 A CA -0.776 50.818 52.037 -0.737 0.000 0.800 54 A CB 1.321 19.674 19.000 -1.078 0.000 1.220 54 A HN 0.760 8.910 8.150 -0.000 0.000 0.472 55 M N 2.691 122.005 119.600 -0.477 0.000 2.393 55 M HA 0.647 5.138 4.480 0.018 0.000 0.299 55 M C -2.002 174.201 176.300 -0.162 0.000 1.103 55 M CA -0.862 54.272 55.300 -0.277 0.000 0.910 55 M CB 1.435 33.893 32.600 -0.237 0.000 1.659 55 M HN 0.879 9.169 8.290 -0.000 0.000 0.445 56 V N 4.702 124.491 119.914 -0.208 0.000 2.891 56 V HA 0.489 4.620 4.120 0.018 0.000 0.304 56 V C -1.359 174.542 176.094 -0.321 0.000 1.171 56 V CA -0.462 61.633 62.300 -0.341 0.000 0.943 56 V CB 2.588 33.911 31.823 -0.833 0.000 1.037 56 V HN 0.931 9.121 8.190 -0.000 0.000 0.427 57 E N 6.368 126.436 120.200 -0.220 0.000 2.174 57 E HA 0.546 4.907 4.350 0.018 0.000 0.282 57 E C -0.625 175.872 176.600 -0.172 0.000 0.992 57 E CA -0.545 55.752 56.400 -0.172 0.000 0.803 57 E CB 1.889 31.538 29.700 -0.084 0.000 1.090 57 E HN 0.637 8.997 8.360 -0.000 0.000 0.396 58 I N -0.117 120.330 120.570 -0.206 0.000 2.785 58 I HA 0.305 4.486 4.170 0.018 0.000 0.302 58 I C 0.406 176.497 176.117 -0.043 0.000 1.069 58 I CA -0.838 60.385 61.300 -0.128 0.000 1.045 58 I CB 1.600 39.425 38.000 -0.291 0.000 1.236 58 I HN 0.565 8.775 8.210 -0.000 0.000 0.429 59 E N 1.960 122.185 120.200 0.042 0.000 2.170 59 E HA 0.025 4.386 4.350 0.018 0.000 0.191 59 E C 0.390 177.002 176.600 0.022 0.000 0.981 59 E CA 0.627 57.039 56.400 0.019 0.000 0.830 59 E CB 0.274 30.012 29.700 0.062 0.000 0.775 59 E HN 0.649 9.009 8.360 -0.000 0.000 0.470 60 S N -0.160 115.575 115.700 0.059 0.000 2.575 60 S HA 0.120 4.601 4.470 0.018 0.000 0.278 60 S C 0.413 175.081 174.600 0.113 0.000 1.139 60 S CA -0.704 57.536 58.200 0.067 0.000 0.954 60 S CB 1.516 64.755 63.200 0.066 0.000 1.054 60 S HN -0.078 8.232 8.310 -0.000 0.000 0.483 61 E N 2.870 123.123 120.200 0.088 0.000 2.051 61 E HA -0.165 4.196 4.350 0.018 0.000 0.192 61 E C 1.550 178.248 176.600 0.162 0.000 0.991 61 E CA 1.397 57.872 56.400 0.125 0.000 0.799 61 E CB -0.195 29.551 29.700 0.078 0.000 0.748 61 E HN 0.905 9.265 8.360 -0.000 0.000 0.449 62 E N 0.650 120.915 120.200 0.108 0.000 2.077 62 E HA -0.182 4.179 4.350 0.018 0.000 0.193 62 E C 2.191 178.859 176.600 0.114 0.000 0.989 62 E CA 0.853 57.308 56.400 0.092 0.000 0.800 62 E CB 0.094 29.828 29.700 0.057 0.000 0.746 62 E HN 0.079 8.439 8.360 -0.000 0.000 0.452 63 R N -0.057 120.520 120.500 0.129 0.000 2.081 63 R HA -0.138 4.213 4.340 0.018 0.000 0.235 63 R C 2.284 178.749 176.300 0.275 0.000 1.131 63 R CA 1.599 57.789 56.100 0.150 0.000 0.960 63 R CB -0.511 29.848 30.300 0.098 0.000 0.856 63 R HN 0.478 8.748 8.270 -0.000 0.000 0.436 64 W N 2.027 123.375 121.300 0.079 0.000 2.335 64 W HA -0.219 4.454 4.660 0.022 0.000 0.311 64 W C 0.947 177.495 176.519 0.048 0.000 1.213 64 W CA 1.515 58.895 57.345 0.058 0.000 1.274 64 W CB -0.215 29.252 29.460 0.012 0.000 1.148 64 W HN 0.110 8.290 8.180 -0.000 0.000 0.498 65 N N 0.878 119.614 118.700 0.059 0.000 2.289 65 N HA -0.132 4.619 4.740 0.018 0.000 0.184 65 N C 1.769 177.237 175.510 -0.070 0.000 1.016 65 N CA 2.034 55.055 53.050 -0.048 0.000 0.872 65 N CB -0.838 37.679 38.487 0.050 0.000 0.973 65 N HN 0.156 8.536 8.380 -0.000 0.000 0.433 66 A N -0.041 122.783 122.820 0.007 0.000 2.168 66 A HA 0.003 4.334 4.320 0.018 0.000 0.215 66 A C 2.097 179.634 177.584 -0.078 0.000 1.152 66 A CA 0.568 52.625 52.037 0.033 0.000 0.716 66 A CB -0.407 18.678 19.000 0.143 0.000 0.794 66 A HN 0.100 8.250 8.150 -0.000 0.000 0.465 67 V N -0.127 119.625 119.914 -0.271 0.000 2.407 67 V HA -0.284 3.847 4.120 0.018 0.000 0.248 67 V C 2.964 178.771 176.094 -0.479 0.000 1.055 67 V CA 1.811 63.780 62.300 -0.550 0.000 1.049 67 V CB -1.161 30.220 31.823 -0.735 0.000 0.662 67 V HN 0.599 8.789 8.190 -0.000 0.000 0.455 68 A N -0.663 121.941 122.820 -0.361 0.000 2.070 68 A HA -0.176 4.155 4.320 0.018 0.000 0.220 68 A C 2.401 179.900 177.584 -0.141 0.000 1.159 68 A CA 1.986 53.867 52.037 -0.259 0.000 0.656 68 A CB -0.463 18.587 19.000 0.084 0.000 0.800 68 A HN 0.504 8.654 8.150 -0.000 0.000 0.453 69 S N -0.452 115.181 115.700 -0.112 0.000 2.496 69 S HA 0.010 4.490 4.470 0.018 0.000 0.224 69 S C 1.179 175.738 174.600 -0.069 0.000 0.996 69 S CA 0.716 58.884 58.200 -0.053 0.000 0.927 69 S CB -0.370 62.820 63.200 -0.016 0.000 0.774 69 S HN 0.831 9.141 8.310 -0.000 0.000 0.524 70 T N 0.093 114.565 114.554 -0.137 0.000 2.913 70 T HA 0.221 4.582 4.350 0.018 0.000 0.297 70 T C 0.669 175.307 174.700 -0.103 0.000 1.029 70 T CA -0.407 61.620 62.100 -0.122 0.000 1.104 70 T CB 1.101 69.853 68.868 -0.194 0.000 0.964 70 T HN 0.041 8.281 8.240 -0.000 0.000 0.532 71 D N 1.027 121.395 120.400 -0.054 0.000 2.097 71 D HA -0.148 4.502 4.640 0.018 0.000 0.195 71 D C 1.966 178.265 176.300 -0.001 0.000 0.989 71 D CA 1.342 55.330 54.000 -0.020 0.000 0.827 71 D CB -0.325 40.470 40.800 -0.009 0.000 0.966 71 D HN 0.384 8.754 8.370 -0.000 0.000 0.456 72 V N -0.269 119.638 119.914 -0.012 0.000 2.343 72 V HA -0.241 3.890 4.120 0.018 0.000 0.247 72 V C 2.507 178.628 176.094 0.045 0.000 1.051 72 V CA 2.056 64.397 62.300 0.069 0.000 1.036 72 V CB -0.364 31.484 31.823 0.042 0.000 0.654 72 V HN 0.628 8.818 8.190 -0.000 0.000 0.451 73 C N -0.185 119.001 119.300 -0.191 0.000 2.440 73 C HA -0.134 4.337 4.460 0.018 0.000 0.278 73 C C 2.626 177.401 174.990 -0.359 0.000 1.295 73 C CA 1.599 60.346 59.018 -0.453 0.000 1.738 73 C CB -1.093 26.172 27.740 -0.793 0.000 1.987 73 C HN 0.718 8.948 8.230 -0.000 0.000 0.492 74 Q N -0.266 119.445 119.800 -0.148 0.000 2.050 74 Q HA -0.129 4.222 4.340 0.018 0.000 0.202 74 Q C 2.504 178.606 176.000 0.170 0.000 0.980 74 Q CA 1.536 57.363 55.803 0.040 0.000 0.840 74 Q CB -0.169 28.597 28.738 0.047 0.000 0.898 74 Q HN 0.634 8.904 8.270 -0.000 0.000 0.424 75 R N -0.312 120.308 120.500 0.201 0.000 2.148 75 R HA -0.112 4.239 4.340 0.018 0.000 0.223 75 R C 1.969 178.548 176.300 0.465 0.000 1.088 75 R CA 0.815 57.101 56.100 0.309 0.000 0.985 75 R CB -0.215 30.250 30.300 0.275 0.000 0.880 75 R HN 0.508 8.778 8.270 -0.000 0.000 0.451 76 W N 0.534 121.939 121.300 0.175 0.000 2.378 76 W HA -0.220 4.451 4.660 0.018 0.000 0.313 76 W C 0.900 177.498 176.519 0.131 0.000 1.197 76 W CA 0.970 58.239 57.345 -0.126 0.000 1.304 76 W CB -0.323 28.898 29.460 -0.400 0.000 1.148 76 W HN 0.152 8.332 8.180 -0.000 0.000 0.494 77 W N 1.283 122.639 121.300 0.093 0.000 2.363 77 W HA -0.143 4.527 4.660 0.017 0.000 0.296 77 W C 2.468 178.961 176.519 -0.045 0.000 1.212 77 W CA 1.512 58.845 57.345 -0.020 0.000 1.260 77 W CB -1.301 28.203 29.460 0.074 0.000 1.131 77 W HN 0.016 8.196 8.180 -0.000 0.000 0.530 78 K N -0.395 120.162 120.400 0.262 0.000 2.026 78 K HA -0.269 4.061 4.320 0.018 0.000 0.208 78 K C 2.190 178.873 176.600 0.138 0.000 1.048 78 K CA 1.679 58.071 56.287 0.175 0.000 0.929 78 K CB -0.924 31.685 32.500 0.182 0.000 0.713 78 K HN 0.044 8.294 8.250 -0.000 0.000 0.439 79 Y N 1.172 121.468 120.300 -0.006 0.000 2.165 79 Y HA -0.204 4.357 4.550 0.018 0.000 0.286 79 Y C 1.828 177.597 175.900 -0.218 0.000 1.155 79 Y CA 1.646 59.693 58.100 -0.089 0.000 1.164 79 Y CB -0.142 38.262 38.460 -0.093 0.000 0.978 79 Y HN 0.089 8.369 8.280 -0.000 0.000 0.513 80 M N 0.272 119.584 119.600 -0.480 0.000 2.557 80 M HA -0.072 4.419 4.480 0.018 0.000 0.259 80 M C 2.003 178.158 176.300 -0.243 0.000 1.086 80 M CA 1.493 56.471 55.300 -0.537 0.000 1.096 80 M CB -1.804 30.499 32.600 -0.496 0.000 1.424 80 M HN 0.510 8.800 8.290 -0.000 0.000 0.488 81 T N -1.032 113.440 114.554 -0.137 0.000 2.929 81 T HA -0.146 4.215 4.350 0.018 0.000 0.271 81 T C 1.006 175.661 174.700 -0.075 0.000 1.085 81 T CA 1.546 63.600 62.100 -0.076 0.000 1.125 81 T CB -0.598 68.252 68.868 -0.029 0.000 0.874 81 T HN 0.431 8.671 8.240 -0.000 0.000 0.494 82 D N 1.863 122.200 120.400 -0.106 0.000 2.347 82 D HA -0.028 4.623 4.640 0.018 0.000 0.213 82 D C 1.767 178.024 176.300 -0.071 0.000 0.985 82 D CA 0.773 54.728 54.000 -0.076 0.000 0.879 82 D CB -0.358 40.403 40.800 -0.065 0.000 0.919 82 D HN 0.576 8.946 8.370 -0.000 0.000 0.526 83 V N -2.715 117.147 119.914 -0.087 0.000 3.556 83 V HA 0.408 4.539 4.120 0.018 0.000 0.287 83 V C 0.497 176.593 176.094 0.004 0.000 1.422 83 V CA -0.077 62.210 62.300 -0.022 0.000 1.038 83 V CB -0.762 31.070 31.823 0.015 0.000 0.850 83 V HN 0.309 8.499 8.190 -0.000 0.000 0.437 84 M N -1.520 118.065 119.600 -0.024 0.000 2.520 84 M HA 0.744 5.235 4.480 0.018 0.000 0.280 84 M C -3.383 172.891 176.300 -0.045 0.000 1.232 84 M CA -1.588 53.691 55.300 -0.034 0.000 0.892 84 M CB 1.748 34.332 32.600 -0.027 0.000 1.728 84 M HN -0.234 8.056 8.290 -0.000 0.000 0.475 85 P HA 0.380 4.800 4.420 -0.000 0.000 0.268 85 P C -1.214 176.046 177.300 -0.066 0.000 1.204 85 P CA 0.154 63.227 63.100 -0.046 0.000 0.768 85 P CB 0.723 32.400 31.700 -0.038 0.000 0.842 86 A N 3.118 125.896 122.820 -0.069 0.000 2.498 86 A HA 0.520 4.851 4.320 0.018 0.000 0.298 86 A C -0.462 177.073 177.584 -0.083 0.000 1.075 86 A CA -0.808 51.169 52.037 -0.100 0.000 0.714 86 A CB 0.947 19.887 19.000 -0.101 0.000 1.299 86 A HN 0.544 8.694 8.150 -0.000 0.000 0.407 87 N N 1.119 119.755 118.700 -0.108 0.000 2.354 87 N HA 0.308 5.059 4.740 0.018 0.000 0.246 87 N C -1.905 173.575 175.510 -0.049 0.000 1.285 87 N CA -1.167 51.837 53.050 -0.077 0.000 0.925 87 N CB 0.540 38.970 38.487 -0.095 0.000 1.174 87 N HN 0.359 8.739 8.380 -0.000 0.000 0.478 88 P HA -0.182 4.238 4.420 -0.000 0.000 0.216 88 P C 0.299 177.601 177.300 0.004 0.000 1.150 88 P CA 1.205 64.300 63.100 -0.009 0.000 0.843 88 P CB 0.019 31.716 31.700 -0.004 0.000 0.787 89 D N -2.471 117.931 120.400 0.004 0.000 2.352 89 D HA -0.072 4.579 4.640 0.018 0.000 0.232 89 D C 0.390 176.728 176.300 0.063 0.000 1.055 89 D CA 0.090 54.113 54.000 0.037 0.000 0.891 89 D CB -0.927 39.901 40.800 0.046 0.000 0.897 89 D HN -0.005 8.365 8.370 -0.000 0.000 0.529 90 N N -0.899 117.811 118.700 0.016 0.000 2.980 90 N HA -0.171 4.580 4.740 0.018 0.000 0.219 90 N C -0.470 174.976 175.510 -0.107 0.000 0.883 90 N CA 1.103 54.166 53.050 0.022 0.000 1.018 90 N CB -1.812 36.755 38.487 0.134 0.000 1.041 90 N HN 0.525 8.905 8.380 -0.000 0.000 0.592 91 S N 1.158 116.692 115.700 -0.276 0.000 2.572 91 S HA 0.429 4.910 4.470 0.018 0.000 0.279 91 S C -2.195 171.993 174.600 -0.687 0.000 1.341 91 S CA -0.881 56.745 58.200 -0.956 0.000 1.043 91 S CB 1.502 64.189 63.200 -0.855 0.000 0.887 91 S HN 0.120 8.430 8.310 -0.000 0.000 0.516 92 P HA 0.099 4.519 4.420 -0.000 0.000 0.271 92 P C -0.333 176.830 177.300 -0.229 0.000 1.218 92 P CA -0.431 62.450 63.100 -0.364 0.000 0.780 92 P CB 0.418 31.976 31.700 -0.236 0.000 0.901 93 V N 2.474 122.313 119.914 -0.126 0.000 2.540 93 V HA 0.168 4.299 4.120 0.018 0.000 0.297 93 V C 1.060 177.142 176.094 -0.020 0.000 1.024 93 V CA 1.160 63.417 62.300 -0.071 0.000 1.105 93 V CB -0.043 31.753 31.823 -0.044 0.000 0.938 93 V HN 0.761 8.951 8.190 -0.000 0.000 0.482 94 S N 3.817 119.516 115.700 -0.001 0.000 2.570 94 S HA 0.736 5.217 4.470 0.018 0.000 0.270 94 S C -0.915 173.736 174.600 0.084 0.000 1.149 94 S CA -0.484 57.767 58.200 0.085 0.000 0.837 94 S CB 2.206 65.460 63.200 0.091 0.000 1.124 94 S HN 0.676 8.986 8.310 -0.000 0.000 0.465 95 S N 1.658 117.448 115.700 0.150 0.000 2.547 95 S HA 0.387 4.868 4.470 0.018 0.000 0.281 95 S C -1.272 173.445 174.600 0.195 0.000 1.118 95 S CA -0.671 57.605 58.200 0.127 0.000 0.947 95 S CB 1.717 64.974 63.200 0.095 0.000 1.053 95 S HN 0.756 9.066 8.310 -0.000 0.000 0.482 96 E N 2.927 123.220 120.200 0.156 0.000 2.316 96 E HA 0.308 4.669 4.350 0.018 0.000 0.275 96 E C -0.865 175.829 176.600 0.157 0.000 1.029 96 E CA -0.220 56.289 56.400 0.182 0.000 0.871 96 E CB 0.499 30.271 29.700 0.120 0.000 1.022 96 E HN 0.470 8.830 8.360 -0.000 0.000 0.418 97 L N 3.336 124.670 121.223 0.185 0.000 2.399 97 L HA 0.304 4.655 4.340 0.018 0.000 0.265 97 L C 0.244 177.180 176.870 0.111 0.000 1.089 97 L CA -0.544 54.380 54.840 0.138 0.000 0.802 97 L CB 1.269 43.427 42.059 0.165 0.000 1.180 97 L HN 0.550 8.780 8.230 -0.000 0.000 0.454 98 Q N 2.002 121.851 119.800 0.082 0.000 2.325 98 Q HA 0.169 4.520 4.340 0.018 0.000 0.262 98 Q C -0.610 175.434 176.000 0.073 0.000 0.968 98 Q CA -0.534 55.309 55.803 0.068 0.000 0.877 98 Q CB 1.427 30.196 28.738 0.052 0.000 1.253 98 Q HN 0.514 8.784 8.270 -0.000 0.000 0.448 99 E N 2.878 123.123 120.200 0.073 0.000 2.366 99 E HA 0.040 4.401 4.350 0.018 0.000 0.266 99 E C 0.240 176.895 176.600 0.092 0.000 1.015 99 E CA -0.047 56.405 56.400 0.087 0.000 0.906 99 E CB 0.743 30.480 29.700 0.061 0.000 0.979 99 E HN 0.607 8.967 8.360 -0.000 0.000 0.443 100 V N 2.639 122.628 119.914 0.126 0.000 3.556 100 V HA 0.403 4.534 4.120 0.018 0.000 0.287 100 V C -0.211 176.032 176.094 0.248 0.000 1.422 100 V CA -0.348 62.036 62.300 0.139 0.000 1.038 100 V CB -0.153 31.730 31.823 0.100 0.000 0.850 100 V HN 0.508 8.698 8.190 -0.000 0.000 0.437 101 F N 0.565 120.555 119.950 0.068 0.000 2.672 101 F HA 0.716 5.250 4.527 0.012 0.000 0.311 101 F C -2.013 173.877 175.800 0.150 0.000 1.113 101 F CA -1.685 56.360 58.000 0.075 0.000 0.996 101 F CB 1.865 40.881 39.000 0.027 0.000 1.286 101 F HN 0.048 8.348 8.300 -0.000 0.000 0.441 102 Y N 7.128 126.905 120.300 -0.872 0.000 2.313 102 Y HA 0.611 5.164 4.550 0.004 0.000 0.320 102 Y C -2.343 173.085 175.900 -0.788 0.000 1.171 102 Y CA -0.997 56.673 58.100 -0.716 0.000 1.093 102 Y CB 1.451 39.734 38.460 -0.294 0.000 1.224 102 Y HN 0.730 9.010 8.280 -0.000 0.000 0.421 103 L N 9.265 129.697 121.223 -1.318 0.000 2.353 103 L HA 0.704 5.054 4.340 0.018 0.000 0.270 103 L C -2.406 174.031 176.870 -0.721 0.000 1.003 103 L CA -1.723 52.660 54.840 -0.762 0.000 0.862 103 L CB 0.394 42.181 42.059 -0.454 0.000 1.221 103 L HN 0.559 8.789 8.230 -0.000 0.000 0.430 104 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 104 P CA 0.000 62.943 63.100 -0.262 0.000 0.800 104 P CB 0.000 31.695 31.700 -0.008 0.000 0.726