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 2jz7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIFEDKFIIT TADEIPGLQL YSLGIASTIS DNVDEIVENL RKQVKAKGGM DATA SEQUENCE GLIAFRITCA DGKFLGYGTI VKADEAQFTM 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 4.404 4.480 -0.127 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 I N -0.527 120.029 120.570 -0.023 0.000 5.422 2 I HA 0.080 4.248 4.170 -0.004 0.000 0.352 2 I C -2.106 174.040 176.117 0.048 0.000 1.144 2 I CA 0.577 61.899 61.300 0.037 0.000 1.603 2 I CB 2.239 40.309 38.000 0.117 0.000 1.902 2 I HN 0.089 8.223 8.210 -0.127 0.000 0.651 3 F N 0.146 120.120 119.950 0.042 0.000 2.384 3 F HA 0.222 4.776 4.527 0.045 0.000 0.338 3 F C -0.068 175.754 175.800 0.036 0.000 1.103 3 F CA -0.783 57.249 58.000 0.053 0.000 1.157 3 F CB 0.646 39.701 39.000 0.091 0.000 1.167 3 F HN -0.623 7.858 8.300 0.302 0.000 0.529 4 E N 1.219 121.417 120.200 -0.003 0.000 2.271 4 E HA -0.313 3.994 4.350 -0.071 0.000 0.223 4 E C -1.945 174.522 176.600 -0.221 0.000 1.223 4 E CA 0.925 57.242 56.400 -0.138 0.000 0.704 4 E CB -1.113 28.472 29.700 -0.191 0.000 1.194 4 E HN 0.398 8.838 8.360 0.133 0.000 0.375 5 D N -3.880 116.440 120.400 -0.134 0.000 2.475 5 D HA -0.028 4.544 4.640 -0.113 0.000 0.306 5 D C -0.969 175.316 176.300 -0.025 0.000 1.304 5 D CA 0.397 54.331 54.000 -0.110 0.000 0.862 5 D CB 1.013 41.718 40.800 -0.159 0.000 1.306 5 D HN 0.176 8.501 8.370 -0.075 0.000 0.494 6 K N 1.655 122.053 120.400 -0.003 0.000 2.231 6 K HA 0.121 4.455 4.320 0.023 0.000 0.275 6 K C -1.233 175.396 176.600 0.049 0.000 1.105 6 K CA -0.421 55.877 56.287 0.019 0.000 0.931 6 K CB -0.695 31.806 32.500 0.001 0.000 1.296 6 K HN -0.391 7.850 8.250 -0.016 0.000 0.446 7 F N 7.736 127.647 119.950 -0.065 0.000 2.404 7 F HA 0.240 4.887 4.527 -0.071 -0.164 0.354 7 F C -0.992 174.770 175.800 -0.064 0.000 1.122 7 F CA -0.696 57.261 58.000 -0.072 0.000 1.080 7 F CB 1.460 40.407 39.000 -0.088 0.000 1.131 7 F HN -0.392 8.017 8.300 0.181 0.000 0.471 8 I N 8.346 128.364 120.570 -0.920 0.000 2.603 8 I HA 0.315 4.222 4.170 -0.439 0.000 0.300 8 I C -2.075 173.491 176.117 -0.918 0.000 1.017 8 I CA -1.071 59.827 61.300 -0.670 0.000 1.098 8 I CB 3.785 41.584 38.000 -0.336 0.000 1.279 8 I HN -0.103 7.593 8.210 -0.856 0.000 0.437 9 I N 5.129 125.393 120.570 -0.511 0.000 2.500 9 I HA 0.457 4.578 4.170 -0.356 -0.165 0.286 9 I C -1.446 174.606 176.117 -0.108 0.000 1.063 9 I CA -0.928 60.180 61.300 -0.320 0.000 1.062 9 I CB 2.056 39.939 38.000 -0.194 0.000 1.223 9 I HN 0.188 8.204 8.210 -0.324 0.000 0.435 10 T N 9.619 124.141 114.554 -0.053 0.000 2.930 10 T HA 0.432 4.791 4.350 0.016 0.000 0.290 10 T C -1.918 172.825 174.700 0.072 0.000 1.052 10 T CA -2.334 59.771 62.100 0.007 0.000 1.017 10 T CB 1.559 70.416 68.868 -0.019 0.000 1.137 10 T HN 0.411 8.607 8.240 -0.072 0.000 0.511 11 T N 4.700 119.297 114.554 0.071 0.000 2.881 11 T HA 0.173 4.583 4.350 0.099 0.000 0.291 11 T C -0.886 173.840 174.700 0.043 0.000 0.990 11 T CA -0.291 61.857 62.100 0.080 0.000 0.976 11 T CB 0.675 69.599 68.868 0.092 0.000 0.970 11 T HN 0.201 8.471 8.240 0.050 0.000 0.438 12 A N 3.724 126.565 122.820 0.035 0.000 2.739 12 A HA -0.345 3.986 4.320 0.019 0.000 0.296 12 A C -1.390 176.204 177.584 0.017 0.000 1.488 12 A CA 1.109 53.159 52.037 0.021 0.000 0.746 12 A CB -1.109 17.900 19.000 0.015 0.000 1.047 12 A HN 0.498 8.673 8.150 0.042 0.000 0.477 13 D N -2.861 117.549 120.400 0.016 0.000 2.781 13 D HA 0.172 4.816 4.640 0.008 0.000 0.295 13 D C -1.095 175.208 176.300 0.006 0.000 1.143 13 D CA -0.744 53.261 54.000 0.009 0.000 1.076 13 D CB 2.408 43.211 40.800 0.005 0.000 1.444 13 D HN -0.319 8.064 8.370 0.021 0.000 0.567 14 E N -1.502 118.699 120.200 0.001 0.000 2.646 14 E HA 0.133 4.484 4.350 0.003 0.000 0.207 14 E C -0.110 176.488 176.600 -0.004 0.000 0.922 14 E CA -0.289 56.112 56.400 0.001 0.000 1.482 14 E CB 1.725 31.427 29.700 0.004 0.000 1.509 14 E HN 0.210 8.570 8.360 -0.001 0.000 0.831 15 I N 1.198 121.764 120.570 -0.007 0.000 7.174 15 I HA -0.369 3.794 4.170 -0.011 0.000 0.126 15 I C -2.691 173.423 176.117 -0.005 0.000 1.730 15 I CA -0.254 61.039 61.300 -0.011 0.000 2.263 15 I CB -1.517 36.470 38.000 -0.022 0.000 3.407 15 I HN -0.287 8.186 8.210 -0.006 -0.266 0.233 16 P HA -0.127 4.296 4.420 0.004 0.000 0.270 16 P C 0.783 178.084 177.300 0.002 0.000 1.223 16 P CA 0.552 63.653 63.100 0.002 0.000 0.785 16 P CB 0.321 32.023 31.700 0.002 0.000 0.923 17 G N -1.202 107.600 108.800 0.004 0.000 2.195 17 G HA2 -0.323 3.641 3.960 0.006 0.000 0.246 17 G HA3 -0.323 3.639 3.960 0.003 0.000 0.246 17 G C -1.368 173.536 174.900 0.007 0.000 0.984 17 G CA -0.077 45.026 45.100 0.005 0.000 0.633 17 G HN 0.220 8.513 8.290 0.006 0.000 0.525 18 L N 0.867 122.095 121.223 0.007 0.000 2.365 18 L HA 0.233 4.580 4.340 0.012 0.000 0.273 18 L C -1.359 175.522 176.870 0.018 0.000 1.000 18 L CA -0.923 53.923 54.840 0.011 0.000 0.819 18 L CB 1.846 43.908 42.059 0.004 0.000 1.284 18 L HN -0.582 7.577 8.230 0.006 0.075 0.418 19 Q N 3.738 123.553 119.800 0.025 0.000 2.322 19 Q HA 0.169 4.529 4.340 0.033 0.000 0.256 19 Q C -1.361 174.671 176.000 0.054 0.000 0.960 19 Q CA -0.549 55.276 55.803 0.036 0.000 0.934 19 Q CB 0.559 29.317 28.738 0.034 0.000 1.200 19 Q HN 0.202 8.486 8.270 0.024 0.000 0.435 20 L N 5.899 127.157 121.223 0.058 0.000 2.322 20 L HA 0.191 4.680 4.340 0.068 -0.107 0.279 20 L C -0.775 176.177 176.870 0.136 0.000 1.036 20 L CA -1.245 53.636 54.840 0.070 0.000 0.807 20 L CB 1.096 43.174 42.059 0.030 0.000 1.226 20 L HN 0.273 8.532 8.230 0.048 0.000 0.433 21 Y N 4.886 125.188 120.300 0.005 0.000 2.341 21 Y HA 0.220 4.776 4.550 0.009 0.000 0.338 21 Y C -1.689 174.216 175.900 0.008 0.000 0.965 21 Y CA -1.946 56.159 58.100 0.008 0.000 1.108 21 Y CB 2.711 41.177 38.460 0.011 0.000 1.180 21 Y HN 0.328 8.691 8.280 0.155 0.011 0.458 22 S N 6.471 121.928 115.700 -0.405 0.000 2.533 22 S HA -0.039 4.364 4.470 -0.322 -0.126 0.282 22 S C -0.124 173.910 174.600 -0.943 0.000 1.304 22 S CA 0.184 58.088 58.200 -0.493 0.000 1.063 22 S CB 0.028 63.119 63.200 -0.181 0.000 0.881 22 S HN 0.389 8.717 8.310 0.030 0.000 0.493 23 L N 6.440 127.324 121.223 -0.565 0.000 2.959 23 L HA 0.333 4.400 4.340 -0.454 0.000 0.259 23 L C -1.316 175.437 176.870 -0.195 0.000 1.185 23 L CA -0.812 53.782 54.840 -0.410 0.000 0.998 23 L CB -0.025 41.868 42.059 -0.277 0.000 1.337 23 L HN 0.173 8.178 8.230 -0.374 0.000 0.555 24 G N -1.753 106.949 108.800 -0.164 0.000 2.422 24 G HA2 -0.264 3.654 3.960 -0.071 0.000 0.607 24 G HA3 -0.264 3.650 3.960 -0.077 0.000 0.607 24 G C -2.780 172.069 174.900 -0.085 0.000 1.270 24 G CA -0.723 44.322 45.100 -0.092 0.000 0.992 24 G HN -0.736 7.363 8.290 -0.201 0.070 0.499 25 I N 0.215 120.738 120.570 -0.080 0.000 2.569 25 I HA 0.306 4.419 4.170 -0.094 0.000 0.296 25 I C -1.386 174.644 176.117 -0.145 0.000 1.028 25 I CA -1.578 59.657 61.300 -0.110 0.000 1.082 25 I CB 2.790 40.723 38.000 -0.111 0.000 1.264 25 I HN 0.158 8.326 8.210 -0.070 0.000 0.429 26 A N 7.758 130.480 122.820 -0.163 0.000 2.350 26 A HA 0.519 4.762 4.320 -0.128 0.000 0.324 26 A C -2.206 175.236 177.584 -0.236 0.000 1.118 26 A CA -1.053 50.896 52.037 -0.146 0.000 0.783 26 A CB 2.875 21.835 19.000 -0.068 0.000 1.236 26 A HN 0.788 8.851 8.150 -0.146 0.000 0.457 27 S N -0.741 114.844 115.700 -0.192 0.000 2.543 27 S HA 0.265 4.644 4.470 -0.152 0.000 0.271 27 S C -1.134 173.449 174.600 -0.030 0.000 1.148 27 S CA -0.255 57.835 58.200 -0.184 0.000 0.914 27 S CB 2.994 65.981 63.200 -0.355 0.000 1.096 27 S HN 0.092 8.325 8.310 -0.129 0.000 0.471 28 T N 4.109 118.692 114.554 0.048 0.000 3.105 28 T HA 0.250 4.627 4.350 0.046 0.000 0.321 28 T C -2.012 172.756 174.700 0.113 0.000 1.135 28 T CA -0.817 61.322 62.100 0.065 0.000 1.053 28 T CB 1.584 70.483 68.868 0.051 0.000 1.133 28 T HN 0.013 8.305 8.240 0.086 0.000 0.463 29 I N 7.332 127.967 120.570 0.108 0.000 2.359 29 I HA 0.376 4.790 4.170 0.207 -0.120 0.294 29 I C -1.727 174.465 176.117 0.125 0.000 0.987 29 I CA -0.819 60.572 61.300 0.153 0.000 1.225 29 I CB 1.251 39.333 38.000 0.137 0.000 1.366 29 I HN 0.344 8.603 8.210 0.082 0.000 0.466 30 S N 6.887 122.671 115.700 0.139 0.000 2.663 30 S HA 0.137 4.624 4.470 0.028 0.000 0.264 30 S C -2.133 172.385 174.600 -0.137 0.000 1.112 30 S CA -0.881 57.334 58.200 0.024 0.000 0.823 30 S CB 2.048 65.253 63.200 0.009 0.000 1.111 30 S HN -0.013 8.435 8.310 0.231 0.000 0.476 31 D N -1.695 118.581 120.400 -0.208 0.000 2.299 31 D HA 0.096 4.313 4.640 -0.705 0.000 0.243 31 D C -0.795 175.375 176.300 -0.216 0.000 0.982 31 D CA -0.988 52.782 54.000 -0.383 0.000 0.924 31 D CB 1.993 42.600 40.800 -0.321 0.000 1.238 31 D HN -0.052 8.244 8.370 -0.124 0.000 0.484 32 N N -1.905 116.668 118.700 -0.212 0.000 4.073 32 N HA -0.235 4.452 4.740 -0.088 0.000 0.298 32 N C 0.348 175.832 175.510 -0.044 0.000 2.176 32 N CA -0.158 52.832 53.050 -0.101 0.000 2.735 32 N CB 1.336 39.777 38.487 -0.077 0.000 0.403 32 N HN 0.122 8.321 8.380 -0.302 0.000 0.602 33 V N 4.992 124.908 119.914 0.002 0.000 2.490 33 V HA -0.495 3.705 4.120 0.133 0.000 0.250 33 V C 0.496 176.615 176.094 0.040 0.000 1.061 33 V CA 3.278 65.627 62.300 0.081 0.000 1.064 33 V CB -0.109 31.788 31.823 0.123 0.000 0.670 33 V HN 0.287 8.473 8.190 -0.007 0.000 0.461 34 D N -1.197 119.203 120.400 0.001 0.000 2.123 34 D HA -0.276 4.344 4.640 -0.034 0.000 0.196 34 D C 2.669 178.942 176.300 -0.045 0.000 0.992 34 D CA 3.982 57.965 54.000 -0.029 0.000 0.833 34 D CB -0.843 39.938 40.800 -0.032 0.000 0.954 34 D HN 0.539 8.887 8.370 -0.004 0.020 0.455 35 E N -0.116 120.063 120.200 -0.035 0.000 2.107 35 E HA -0.200 4.118 4.350 -0.053 0.000 0.191 35 E C 2.584 179.168 176.600 -0.026 0.000 0.982 35 E CA 2.417 58.793 56.400 -0.040 0.000 0.809 35 E CB 0.062 29.739 29.700 -0.038 0.000 0.756 35 E HN -0.758 7.576 8.360 -0.032 0.007 0.459 36 I N 0.779 121.357 120.570 0.014 0.000 2.163 36 I HA -0.413 3.792 4.170 0.058 0.000 0.240 36 I C 2.200 178.317 176.117 0.001 0.000 1.081 36 I CA 4.360 65.701 61.300 0.068 0.000 1.353 36 I CB 0.168 38.286 38.000 0.197 0.000 1.054 36 I HN -0.416 7.805 8.210 0.019 0.000 0.407 37 V N -0.235 119.646 119.914 -0.054 0.000 2.261 37 V HA -0.588 3.333 4.120 -0.333 0.000 0.246 37 V C 1.529 177.471 176.094 -0.253 0.000 1.047 37 V CA 5.083 67.247 62.300 -0.226 0.000 1.015 37 V CB -0.463 31.230 31.823 -0.216 0.000 0.642 37 V HN 0.365 8.449 8.190 0.005 0.109 0.446 38 E N -0.630 119.454 120.200 -0.194 0.000 2.118 38 E HA -0.458 3.717 4.350 -0.291 0.000 0.195 38 E C 2.459 178.947 176.600 -0.186 0.000 0.992 38 E CA 3.581 59.854 56.400 -0.211 0.000 0.804 38 E CB -0.470 29.145 29.700 -0.141 0.000 0.741 38 E HN 0.051 8.221 8.360 -0.138 0.108 0.458 39 N N -0.872 117.752 118.700 -0.127 0.000 2.216 39 N HA -0.238 4.446 4.740 -0.094 0.000 0.183 39 N C 2.619 178.064 175.510 -0.108 0.000 1.017 39 N CA 2.784 55.778 53.050 -0.094 0.000 0.861 39 N CB 0.279 38.737 38.487 -0.047 0.000 0.986 39 N HN -0.245 7.875 8.380 -0.103 0.198 0.428 40 L N 0.495 121.645 121.223 -0.122 0.000 2.027 40 L HA -0.265 4.210 4.340 -0.063 -0.174 0.206 40 L C 1.954 178.721 176.870 -0.172 0.000 1.074 40 L CA 3.193 57.970 54.840 -0.106 0.000 0.745 40 L CB -0.037 41.971 42.059 -0.084 0.000 0.898 40 L HN 0.042 8.105 8.230 -0.128 0.090 0.433 41 R N -1.598 118.679 120.500 -0.371 0.000 2.115 41 R HA -0.512 3.443 4.340 -0.642 0.000 0.239 41 R C 2.016 178.150 176.300 -0.277 0.000 1.133 41 R CA 3.917 59.671 56.100 -0.576 0.000 0.935 41 R CB -0.475 29.300 30.300 -0.874 0.000 0.853 41 R HN 0.460 8.366 8.270 -0.425 0.109 0.433 42 K N -1.841 118.424 120.400 -0.225 0.000 2.218 42 K HA -0.392 3.842 4.320 -0.144 0.000 0.205 42 K C 2.638 179.177 176.600 -0.101 0.000 1.046 42 K CA 3.080 59.281 56.287 -0.143 0.000 0.933 42 K CB -0.355 32.075 32.500 -0.116 0.000 0.728 42 K HN -0.521 7.580 8.250 -0.249 0.000 0.454 43 Q N -1.396 118.350 119.800 -0.090 0.000 1.990 43 Q HA -0.290 4.019 4.340 -0.053 0.000 0.200 43 Q C 2.399 178.372 176.000 -0.045 0.000 0.980 43 Q CA 3.003 58.772 55.803 -0.058 0.000 0.832 43 Q CB 0.133 28.842 28.738 -0.048 0.000 0.897 43 Q HN -0.106 7.937 8.270 -0.109 0.162 0.427 44 V N -0.622 119.277 119.914 -0.025 0.000 2.295 44 V HA -0.431 3.679 4.120 -0.016 0.000 0.246 44 V C 1.952 178.029 176.094 -0.030 0.000 1.049 44 V CA 4.227 66.526 62.300 -0.001 0.000 1.024 44 V CB -0.809 31.063 31.823 0.081 0.000 0.648 44 V HN -0.562 7.616 8.190 -0.020 0.000 0.447 45 K N -0.595 119.779 120.400 -0.044 0.000 2.059 45 K HA -0.375 3.900 4.320 -0.074 0.000 0.212 45 K C 2.358 178.898 176.600 -0.101 0.000 1.050 45 K CA 3.090 59.328 56.287 -0.082 0.000 0.927 45 K CB -0.830 31.605 32.500 -0.109 0.000 0.714 45 K HN 0.235 8.457 8.250 -0.048 0.000 0.447 46 A N -2.402 120.369 122.820 -0.081 0.000 1.970 46 A HA -0.073 4.206 4.320 -0.069 0.000 0.216 46 A C 1.513 179.062 177.584 -0.057 0.000 1.170 46 A CA 2.305 54.303 52.037 -0.066 0.000 0.645 46 A CB -0.276 18.694 19.000 -0.050 0.000 0.816 46 A HN -0.354 7.639 8.150 -0.076 0.111 0.447 47 K N -2.519 117.850 120.400 -0.052 0.000 2.404 47 K HA 0.035 4.342 4.320 -0.021 0.000 0.194 47 K C 0.378 176.949 176.600 -0.048 0.000 1.023 47 K CA -0.541 55.724 56.287 -0.036 0.000 1.094 47 K CB 0.781 33.263 32.500 -0.030 0.000 0.841 47 K HN -0.053 7.938 8.250 -0.053 0.226 0.523 48 G N -1.767 106.979 108.800 -0.089 0.000 2.137 48 G HA2 -0.280 3.559 3.960 -0.201 0.000 0.237 48 G HA3 -0.280 3.607 3.960 -0.121 0.000 0.237 48 G C -0.481 174.387 174.900 -0.055 0.000 1.002 48 G CA -0.030 44.996 45.100 -0.124 0.000 0.702 48 G HN 0.053 8.046 8.290 -0.097 0.238 0.515 49 G N -1.753 107.026 108.800 -0.035 0.000 2.525 49 G HA2 0.304 4.254 3.960 -0.018 0.000 0.276 49 G HA3 0.304 4.255 3.960 -0.016 0.000 0.276 49 G C -1.488 173.410 174.900 -0.005 0.000 1.388 49 G CA -1.306 43.784 45.100 -0.017 0.000 1.050 49 G HN -0.117 7.994 8.290 -0.039 0.156 0.520 50 M N -0.333 119.261 119.600 -0.011 0.000 2.379 50 M HA 0.293 4.764 4.480 -0.015 0.000 0.268 50 M C -1.145 175.099 176.300 -0.093 0.000 1.185 50 M CA -0.340 54.942 55.300 -0.031 0.000 1.121 50 M CB 3.164 35.739 32.600 -0.042 0.000 1.608 50 M HN -0.186 8.091 8.290 -0.022 0.000 0.569 51 G N -3.468 105.274 108.800 -0.096 0.000 2.351 51 G HA2 0.060 3.884 3.960 -0.228 0.000 0.279 51 G HA3 0.060 3.841 3.960 -0.586 -0.172 0.279 51 G C -3.486 171.333 174.900 -0.134 0.000 1.297 51 G CA 0.204 45.122 45.100 -0.303 0.000 0.886 51 G HN -0.862 7.403 8.290 -0.042 0.000 0.493 52 L N -0.604 120.510 121.223 -0.182 0.000 2.365 52 L HA 0.797 5.320 4.340 -0.008 -0.188 0.273 52 L C -1.222 175.632 176.870 -0.027 0.000 1.000 52 L CA -1.252 53.567 54.840 -0.035 0.000 0.819 52 L CB 4.511 46.593 42.059 0.040 0.000 1.284 52 L HN -0.492 7.503 8.230 -0.392 0.000 0.418 53 I N -1.754 118.827 120.570 0.018 0.000 2.460 53 I HA 0.439 4.614 4.170 0.009 0.000 0.298 53 I C -0.772 175.395 176.117 0.085 0.000 0.989 53 I CA -1.759 59.559 61.300 0.029 0.000 1.173 53 I CB 2.677 40.682 38.000 0.008 0.000 1.338 53 I HN -0.436 7.788 8.210 0.023 0.000 0.456 54 A N 2.368 125.240 122.820 0.087 0.000 2.475 54 A HA -0.307 4.137 4.320 0.077 -0.078 0.295 54 A C -1.398 176.280 177.584 0.157 0.000 1.457 54 A CA 0.561 52.654 52.037 0.095 0.000 0.734 54 A CB -1.774 17.266 19.000 0.066 0.000 1.118 54 A HN 0.372 8.562 8.150 0.067 0.000 0.400 55 F N 1.587 121.558 119.950 0.034 0.000 2.661 55 F HA 0.100 4.667 4.527 0.066 0.000 0.356 55 F C -1.205 174.632 175.800 0.062 0.000 1.244 55 F CA -1.735 56.299 58.000 0.055 0.000 1.290 55 F CB -0.502 38.533 39.000 0.058 0.000 1.677 55 F HN -0.675 7.793 8.300 0.280 0.000 0.649 56 R N 5.321 125.681 120.500 -0.233 0.000 2.221 56 R HA 0.199 4.388 4.340 -0.253 0.000 0.327 56 R C -0.449 175.630 176.300 -0.369 0.000 1.033 56 R CA -0.505 55.437 56.100 -0.263 0.000 0.887 56 R CB 0.515 30.752 30.300 -0.105 0.000 1.057 56 R HN -0.215 7.967 8.270 -0.069 0.047 0.455 57 I N 2.064 122.388 120.570 -0.410 0.000 2.385 57 I HA -0.171 3.840 4.170 -0.265 0.000 0.244 57 I C -0.387 175.654 176.117 -0.126 0.000 1.089 57 I CA 0.637 61.775 61.300 -0.271 0.000 1.410 57 I CB 0.769 38.643 38.000 -0.209 0.000 1.117 57 I HN 0.362 8.344 8.210 -0.379 0.000 0.429 58 T N 1.976 116.469 114.554 -0.101 0.000 2.185 58 T HA -0.330 3.986 4.350 -0.056 0.000 0.542 58 T C -0.602 174.031 174.700 -0.112 0.000 0.855 58 T CA 0.619 62.670 62.100 -0.082 0.000 2.915 58 T CB -0.809 68.007 68.868 -0.087 0.000 1.678 58 T HN -0.037 8.139 8.240 -0.108 0.000 0.387 59 C N 3.975 123.202 119.300 -0.121 0.000 2.480 59 C HA 0.042 4.430 4.460 -0.346 -0.136 0.358 59 C C -0.050 174.795 174.990 -0.241 0.000 1.309 59 C CA -1.135 57.702 59.018 -0.302 0.000 2.465 59 C CB 1.470 28.884 27.740 -0.544 0.000 2.379 59 C HN 0.001 8.201 8.230 -0.050 0.000 0.642 60 A N 1.902 124.548 122.820 -0.290 0.000 1.853 60 A HA 0.148 4.386 4.320 -0.138 0.000 0.204 60 A C -1.359 176.119 177.584 -0.176 0.000 1.724 60 A CA 0.871 52.798 52.037 -0.183 0.000 1.105 60 A CB 1.374 20.283 19.000 -0.152 0.000 1.101 60 A HN 0.740 8.645 8.150 -0.408 0.000 0.495 61 D N -1.343 118.922 120.400 -0.225 0.000 2.881 61 D HA 0.041 4.606 4.640 -0.124 0.000 0.238 61 D C -0.070 176.126 176.300 -0.172 0.000 1.368 61 D CA 0.171 54.077 54.000 -0.155 0.000 0.871 61 D CB 0.524 41.269 40.800 -0.092 0.000 1.516 61 D HN -0.546 7.651 8.370 -0.288 0.000 0.544 62 G N 1.460 110.111 108.800 -0.248 0.000 2.234 62 G HA2 -0.532 3.506 3.960 0.130 0.000 0.260 62 G HA3 -0.532 3.422 3.960 -0.009 0.000 0.260 62 G C -0.809 173.938 174.900 -0.254 0.000 0.987 62 G CA 0.752 45.788 45.100 -0.107 0.000 0.625 62 G HN -0.074 8.019 8.290 -0.329 0.000 0.532 63 K N 1.904 122.048 120.400 -0.426 0.000 2.250 63 K HA 0.089 4.337 4.320 -0.120 0.000 0.285 63 K C -1.581 174.721 176.600 -0.496 0.000 1.097 63 K CA -1.229 54.877 56.287 -0.301 0.000 0.913 63 K CB -0.451 31.922 32.500 -0.212 0.000 1.179 63 K HN -0.252 7.714 8.250 -0.426 0.028 0.462 64 F N 2.186 122.149 119.950 0.021 0.000 2.942 64 F HA 0.133 4.664 4.527 0.006 0.000 0.324 64 F C -1.012 174.820 175.800 0.052 0.000 1.265 64 F CA -1.305 56.709 58.000 0.024 0.000 1.255 64 F CB 0.474 39.490 39.000 0.027 0.000 1.048 64 F HN -0.312 8.066 8.300 0.131 0.000 0.512 65 L N 1.005 122.326 121.223 0.163 0.000 2.401 65 L HA 0.188 4.876 4.340 0.204 -0.226 0.283 65 L C 0.957 177.967 176.870 0.234 0.000 1.151 65 L CA -0.494 54.476 54.840 0.216 0.000 0.942 65 L CB -1.147 41.081 42.059 0.282 0.000 1.283 65 L HN -0.517 7.691 8.230 0.068 0.062 0.442 66 G N 2.904 111.828 108.800 0.207 0.000 2.726 66 G HA2 -0.231 3.692 3.960 -0.063 0.000 0.283 66 G HA3 -0.231 3.926 3.960 0.329 0.000 0.283 66 G C -0.474 174.564 174.900 0.230 0.000 0.689 66 G CA -0.103 45.090 45.100 0.156 0.000 2.087 66 G HN -0.154 8.270 8.290 0.224 0.000 0.546 67 Y N 5.086 125.400 120.300 0.024 0.000 2.717 67 Y HA -0.221 4.370 4.550 0.068 0.000 0.330 67 Y C -0.500 175.462 175.900 0.104 0.000 1.217 67 Y CA 1.833 59.963 58.100 0.051 0.000 1.506 67 Y CB 0.463 38.925 38.460 0.004 0.000 1.268 67 Y HN 0.214 8.659 8.280 0.324 0.029 0.561 68 G N 3.621 112.475 108.800 0.090 0.000 2.720 68 G HA2 0.370 4.433 3.960 0.172 0.000 0.295 68 G HA3 0.370 4.461 3.960 0.219 0.000 0.295 68 G C -2.792 172.129 174.900 0.033 0.000 1.437 68 G CA -0.008 45.177 45.100 0.141 0.000 0.886 68 G HN -0.059 8.156 8.290 -0.124 0.000 0.509 69 T N 4.242 118.819 114.554 0.037 0.000 2.824 69 T HA 0.488 4.816 4.350 -0.037 0.000 0.280 69 T C -0.493 174.191 174.700 -0.026 0.000 0.995 69 T CA -0.220 61.873 62.100 -0.011 0.000 1.009 69 T CB 1.730 70.596 68.868 -0.004 0.000 0.955 69 T HN -0.242 8.035 8.240 0.063 0.000 0.452 70 I N 6.943 127.478 120.570 -0.057 0.000 2.428 70 I HA 0.423 4.754 4.170 -0.038 -0.184 0.289 70 I C -0.929 175.124 176.117 -0.107 0.000 1.019 70 I CA -0.259 61.002 61.300 -0.065 0.000 1.351 70 I CB 0.682 38.641 38.000 -0.069 0.000 1.412 70 I HN -0.099 8.068 8.210 -0.072 0.000 0.513 71 V N 0.365 120.227 119.914 -0.087 0.000 3.074 71 V HA 1.088 5.333 4.120 -0.161 -0.221 0.314 71 V C -2.001 174.060 176.094 -0.055 0.000 1.117 71 V CA -3.876 58.368 62.300 -0.095 0.000 1.014 71 V CB 3.387 35.179 31.823 -0.052 0.000 1.057 71 V HN -0.291 7.860 8.190 -0.065 0.000 0.438 72 K N 0.063 120.462 120.400 -0.002 0.000 2.527 72 K HA 0.346 4.688 4.320 0.038 0.000 0.260 72 K C -2.337 174.339 176.600 0.127 0.000 0.937 72 K CA -0.853 55.479 56.287 0.075 0.000 0.826 72 K CB 3.436 36.018 32.500 0.136 0.000 1.359 72 K HN -0.059 8.291 8.250 0.006 -0.097 0.434 73 A N 3.980 126.854 122.820 0.091 0.000 2.320 73 A HA 0.621 5.191 4.320 0.092 -0.195 0.334 73 A C -0.650 176.982 177.584 0.080 0.000 1.147 73 A CA -1.713 50.372 52.037 0.080 0.000 0.820 73 A CB 2.370 21.399 19.000 0.048 0.000 1.218 73 A HN 0.296 8.488 8.150 0.070 0.000 0.482 74 D N 0.180 120.615 120.400 0.059 0.000 2.273 74 D HA -0.227 4.438 4.640 0.041 0.000 0.247 74 D C 0.064 176.391 176.300 0.045 0.000 1.313 74 D CA 0.444 54.468 54.000 0.040 0.000 0.974 74 D CB 0.397 41.206 40.800 0.014 0.000 1.157 74 D HN 0.098 8.499 8.370 0.052 0.000 0.533 75 E N -2.975 117.248 120.200 0.038 0.000 2.291 75 E HA -0.403 3.969 4.350 0.037 0.000 0.181 75 E C -0.377 176.263 176.600 0.067 0.000 1.480 75 E CA 0.448 56.874 56.400 0.043 0.000 0.674 75 E CB -0.720 29.001 29.700 0.035 0.000 1.108 75 E HN 0.460 8.837 8.360 0.028 0.000 0.357 76 A N 1.412 124.284 122.820 0.087 0.000 2.021 76 A HA -0.202 4.191 4.320 0.122 0.000 0.216 76 A C -0.106 177.574 177.584 0.160 0.000 1.163 76 A CA 0.705 52.822 52.037 0.133 0.000 0.676 76 A CB 0.187 19.288 19.000 0.168 0.000 0.818 76 A HN 0.290 8.487 8.150 0.078 0.000 0.453 77 Q N -4.800 115.066 119.800 0.110 0.000 2.264 77 Q HA -0.346 4.012 4.340 0.030 0.000 0.207 77 Q C -0.089 175.970 176.000 0.099 0.000 0.702 77 Q CA 1.170 57.017 55.803 0.074 0.000 1.411 77 Q CB -0.767 28.011 28.738 0.066 0.000 1.717 77 Q HN 0.091 8.411 8.270 0.084 0.000 0.683 78 F N -2.458 117.503 119.950 0.018 0.000 2.437 78 F HA 0.325 4.842 4.527 -0.017 0.000 0.288 78 F C -0.658 175.146 175.800 0.007 0.000 1.085 78 F CA 1.901 59.915 58.000 0.024 0.000 1.430 78 F CB 1.097 40.151 39.000 0.091 0.000 1.120 78 F HN -0.327 8.025 8.300 0.284 0.118 0.556 79 T N 0.456 115.026 114.554 0.026 0.000 3.483 79 T HA 0.171 4.410 4.350 -0.185 0.000 0.329 79 T C -0.597 174.107 174.700 0.006 0.000 1.014 79 T CA -0.514 61.545 62.100 -0.069 0.000 1.056 79 T CB 1.582 70.451 68.868 0.003 0.000 1.090 79 T HN -0.693 7.651 8.240 0.173 0.000 0.460 80 M N 2.746 122.329 119.600 -0.028 0.000 2.202 80 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 80 M C 0.811 177.112 176.300 0.002 0.000 1.063 80 M CA 0.816 56.110 55.300 -0.011 0.000 1.097 80 M CB -0.705 31.880 32.600 -0.025 0.000 1.382 80 M HN 0.154 8.406 8.290 -0.063 0.000 0.413 81 A N 0.000 122.821 122.820 0.002 0.000 0.000 81 A HA 0.000 4.327 4.320 0.012 0.000 0.000 81 A CA 0.000 52.044 52.037 0.012 0.000 0.000 81 A CB 0.000 19.019 19.000 0.032 0.000 0.000 81 A HN 0.000 8.126 8.150 -0.011 0.017 0.000