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 2klr_1_A DATA FIRST_RESID 69 DATA SEQUENCE RLEKDRFSVN LDVKHFSPEE LKVKVLGDVI EVHGKHEERQ DEHGFISREF DATA SEQUENCE HRKYRIPADV DPLTITSSLS SDGVLTVNGP RK 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 69 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 69 R C 0.000 176.295 176.300 -0.008 0.000 0.893 69 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 69 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 70 L N 2.091 123.306 121.223 -0.013 0.000 3.601 70 L HA -0.181 4.146 4.340 -0.022 0.000 0.469 70 L C -1.798 175.060 176.870 -0.020 0.000 1.294 70 L CA 0.340 55.170 54.840 -0.017 0.000 0.829 70 L CB -0.455 41.596 42.059 -0.014 0.000 1.628 70 L HN -0.154 8.069 8.230 -0.013 0.000 0.868 71 E N -3.753 116.434 120.200 -0.021 0.000 4.005 71 E HA -0.289 4.050 4.350 -0.017 0.000 0.367 71 E C -0.742 175.853 176.600 -0.008 0.000 1.259 71 E CA 0.727 57.114 56.400 -0.022 0.000 1.228 71 E CB -0.243 29.432 29.700 -0.042 0.000 0.621 71 E HN -0.163 8.185 8.360 -0.020 0.000 0.354 72 K N 4.355 124.754 120.400 -0.001 0.000 2.273 72 K HA -0.101 4.224 4.320 0.010 0.000 0.287 72 K C -0.752 175.858 176.600 0.017 0.000 1.089 72 K CA -0.483 55.809 56.287 0.008 0.000 0.909 72 K CB -0.423 32.081 32.500 0.006 0.000 1.123 72 K HN 0.164 8.412 8.250 -0.003 0.000 0.473 73 D N 4.577 124.995 120.400 0.030 0.000 2.721 73 D HA -0.018 4.650 4.640 0.046 0.000 0.221 73 D C -2.508 173.840 176.300 0.080 0.000 1.208 73 D CA 0.572 54.605 54.000 0.054 0.000 0.755 73 D CB 2.327 43.165 40.800 0.064 0.000 1.732 73 D HN -0.380 8.008 8.370 0.030 0.000 0.490 74 R N 2.735 123.283 120.500 0.080 0.000 2.202 74 R HA 0.080 4.473 4.340 0.088 0.000 0.334 74 R C -1.803 174.577 176.300 0.133 0.000 1.036 74 R CA -0.052 56.097 56.100 0.083 0.000 0.878 74 R CB 0.339 30.660 30.300 0.035 0.000 1.067 74 R HN 0.173 8.481 8.270 0.063 0.000 0.457 75 F N 7.691 127.627 119.950 -0.022 0.000 2.480 75 F HA 0.264 4.777 4.527 -0.024 0.000 0.329 75 F C -1.924 173.853 175.800 -0.037 0.000 1.091 75 F CA -0.634 57.350 58.000 -0.028 0.000 0.972 75 F CB 3.483 42.465 39.000 -0.030 0.000 1.150 75 F HN 0.733 9.052 8.300 0.227 0.117 0.467 76 S N 4.513 119.834 115.700 -0.633 0.000 2.571 76 S HA 0.826 5.406 4.470 -0.223 -0.244 0.284 76 S C -1.387 172.868 174.600 -0.575 0.000 1.128 76 S CA -1.299 56.649 58.200 -0.420 0.000 0.970 76 S CB 2.242 65.293 63.200 -0.249 0.000 1.039 76 S HN 0.026 7.683 8.310 -1.088 0.000 0.485 77 V N 4.025 123.736 119.914 -0.339 0.000 2.628 77 V HA 0.278 4.212 4.120 -0.310 0.000 0.306 77 V C -2.580 173.397 176.094 -0.196 0.000 1.045 77 V CA -1.608 60.515 62.300 -0.295 0.000 0.905 77 V CB 2.884 34.503 31.823 -0.340 0.000 0.997 77 V HN 0.855 8.807 8.190 -0.219 0.106 0.436 78 N N 3.875 122.496 118.700 -0.132 0.000 2.361 78 N HA 0.444 5.242 4.740 -0.078 -0.105 0.302 78 N C -1.103 174.407 175.510 0.001 0.000 1.074 78 N CA -0.473 52.536 53.050 -0.068 0.000 0.850 78 N CB 2.465 40.919 38.487 -0.055 0.000 1.228 78 N HN 0.257 8.572 8.380 -0.108 0.000 0.491 79 L N 4.150 125.377 121.223 0.007 0.000 2.333 79 L HA 0.387 4.810 4.340 0.139 0.000 0.280 79 L C -2.024 174.848 176.870 0.004 0.000 1.004 79 L CA -1.297 53.577 54.840 0.058 0.000 0.820 79 L CB 2.210 44.305 42.059 0.059 0.000 1.247 79 L HN 1.128 9.236 8.230 -0.020 0.109 0.416 80 D N 1.495 121.888 120.400 -0.012 0.000 2.391 80 D HA 0.130 4.713 4.640 -0.097 0.000 0.245 80 D C -1.170 175.029 176.300 -0.167 0.000 1.069 80 D CA -1.110 52.836 54.000 -0.091 0.000 0.831 80 D CB 2.048 42.787 40.800 -0.102 0.000 1.204 80 D HN 0.285 8.668 8.370 0.022 0.000 0.503 81 V N 4.111 123.868 119.914 -0.260 0.000 2.378 81 V HA 0.124 3.823 4.120 -0.701 0.000 0.288 81 V C -0.034 175.685 176.094 -0.626 0.000 1.016 81 V CA -1.627 60.355 62.300 -0.529 0.000 0.840 81 V CB 2.341 33.942 31.823 -0.370 0.000 0.994 81 V HN -0.182 7.887 8.190 -0.201 0.000 0.431 82 K N 7.712 127.584 120.400 -0.881 0.000 2.020 82 K HA -0.283 3.677 4.320 -0.601 0.000 0.212 82 K C -0.838 175.226 176.600 -0.893 0.000 1.050 82 K CA 2.073 57.895 56.287 -0.774 0.000 0.929 82 K CB 0.333 32.435 32.500 -0.663 0.000 0.714 82 K HN 0.357 7.888 8.250 -1.197 0.000 0.443 83 H N -3.817 114.933 119.070 -0.534 0.000 3.083 83 H HA 0.365 5.128 4.556 -0.210 -0.333 0.339 83 H C -1.779 173.373 175.328 -0.293 0.000 1.020 83 H CA -1.343 54.525 56.048 -0.300 0.000 1.360 83 H CB 1.424 31.088 29.762 -0.162 0.000 1.811 83 H HN -0.590 7.149 8.280 -0.901 0.000 0.493 84 F N 0.667 120.559 119.950 -0.096 0.000 2.817 84 F HA 0.173 4.581 4.527 -0.199 0.000 0.317 84 F C -2.423 173.317 175.800 -0.099 0.000 1.168 84 F CA -1.378 56.542 58.000 -0.133 0.000 0.911 84 F CB 4.082 43.017 39.000 -0.108 0.000 1.337 84 F HN 0.370 8.609 8.300 0.073 0.105 0.464 85 S N -0.562 115.187 115.700 0.081 0.000 2.501 85 S HA 0.730 5.388 4.470 0.035 -0.167 0.301 85 S C -0.957 173.652 174.600 0.015 0.000 1.096 85 S CA -2.762 55.451 58.200 0.022 0.000 1.063 85 S CB 0.973 64.164 63.200 -0.015 0.000 1.042 85 S HN 0.171 8.478 8.310 -0.006 0.000 0.494 86 P HA -0.248 4.190 4.420 0.030 0.000 0.218 86 P C 0.672 177.977 177.300 0.008 0.000 1.146 86 P CA 2.345 65.456 63.100 0.019 0.000 0.820 86 P CB 0.160 31.869 31.700 0.015 0.000 0.778 87 E N -3.858 116.340 120.200 -0.003 0.000 2.347 87 E HA -0.182 4.168 4.350 0.001 0.000 0.196 87 E C 0.453 177.039 176.600 -0.024 0.000 1.008 87 E CA 1.668 58.064 56.400 -0.007 0.000 0.852 87 E CB -1.391 28.305 29.700 -0.006 0.000 0.783 87 E HN 0.267 8.587 8.360 -0.003 0.038 0.505 88 E N -1.717 118.449 120.200 -0.056 0.000 2.419 88 E HA 0.183 4.478 4.350 -0.093 0.000 0.190 88 E C -1.998 174.536 176.600 -0.111 0.000 1.040 88 E CA -0.780 55.545 56.400 -0.125 0.000 0.900 88 E CB -0.245 29.294 29.700 -0.269 0.000 1.054 88 E HN -0.010 8.162 8.360 -0.050 0.158 0.462 89 L N -1.803 119.409 121.223 -0.019 0.000 2.354 89 L HA 0.745 5.267 4.340 0.032 -0.163 0.269 89 L C -1.111 175.797 176.870 0.064 0.000 1.005 89 L CA -1.579 53.282 54.840 0.035 0.000 0.819 89 L CB 3.276 45.372 42.059 0.062 0.000 1.311 89 L HN -0.641 7.394 8.230 -0.009 0.190 0.423 90 K N 2.202 122.669 120.400 0.110 0.000 2.541 90 K HA 0.369 4.743 4.320 0.091 0.000 0.250 90 K C -2.455 174.229 176.600 0.140 0.000 0.950 90 K CA -1.483 54.880 56.287 0.127 0.000 0.805 90 K CB 3.318 35.922 32.500 0.173 0.000 1.166 90 K HN 0.903 9.126 8.250 0.126 0.102 0.430 91 V N 7.036 127.012 119.914 0.102 0.000 2.398 91 V HA 0.491 4.801 4.120 0.127 -0.113 0.286 91 V C -1.579 174.567 176.094 0.087 0.000 1.026 91 V CA -1.834 60.525 62.300 0.098 0.000 0.868 91 V CB 2.086 33.951 31.823 0.069 0.000 0.982 91 V HN 0.262 8.501 8.190 0.081 0.000 0.443 92 K N 8.255 128.715 120.400 0.098 0.000 2.397 92 K HA 0.468 4.827 4.320 0.064 0.000 0.253 92 K C -2.472 174.172 176.600 0.074 0.000 0.932 92 K CA -1.717 54.618 56.287 0.082 0.000 0.795 92 K CB 2.907 35.461 32.500 0.090 0.000 1.159 92 K HN 0.793 9.114 8.250 0.118 0.000 0.424 93 V N 5.326 125.273 119.914 0.054 0.000 2.407 93 V HA 0.621 4.936 4.120 0.055 -0.162 0.291 93 V C -1.747 174.371 176.094 0.040 0.000 1.018 93 V CA -1.835 60.492 62.300 0.046 0.000 0.842 93 V CB 1.796 33.638 31.823 0.031 0.000 0.996 93 V HN 0.462 8.681 8.190 0.047 0.000 0.426 94 L N 10.271 131.521 121.223 0.044 0.000 2.454 94 L HA 0.387 4.745 4.340 0.029 0.000 0.258 94 L C -0.933 175.957 176.870 0.033 0.000 1.025 94 L CA -1.225 53.636 54.840 0.036 0.000 0.901 94 L CB 0.758 42.841 42.059 0.040 0.000 1.210 94 L HN 0.997 9.150 8.230 0.052 0.108 0.457 95 G N 6.912 115.726 108.800 0.024 0.000 2.601 95 G HA2 -0.477 3.491 3.960 0.013 0.000 0.306 95 G HA3 -0.477 3.495 3.960 0.020 0.000 0.306 95 G C -0.413 174.500 174.900 0.022 0.000 1.172 95 G CA 1.858 46.970 45.100 0.019 0.000 0.966 95 G HN 0.454 8.757 8.290 0.021 0.000 0.542 96 D N 3.944 124.360 120.400 0.026 0.000 2.340 96 D HA -0.040 4.614 4.640 0.022 0.000 0.220 96 D C -0.330 176.001 176.300 0.053 0.000 1.039 96 D CA 0.346 54.364 54.000 0.031 0.000 0.866 96 D CB 0.242 41.059 40.800 0.029 0.000 0.913 96 D HN -0.003 8.383 8.370 0.027 0.000 0.523 97 V N -7.588 112.362 119.914 0.059 0.000 2.555 97 V HA 0.609 4.924 4.120 0.106 -0.132 0.302 97 V C -2.449 173.697 176.094 0.086 0.000 1.038 97 V CA -2.288 60.064 62.300 0.087 0.000 0.887 97 V CB 2.989 34.868 31.823 0.093 0.000 0.991 97 V HN -0.542 7.507 8.190 0.049 0.171 0.434 98 I N 6.196 126.833 120.570 0.111 0.000 2.410 98 I HA 0.767 5.136 4.170 0.079 -0.152 0.286 98 I C -2.392 173.815 176.117 0.150 0.000 1.009 98 I CA -2.175 59.180 61.300 0.091 0.000 1.111 98 I CB 2.968 40.971 38.000 0.005 0.000 1.262 98 I HN -0.037 8.267 8.210 0.156 0.000 0.443 99 E N 8.231 128.518 120.200 0.145 0.000 2.340 99 E HA 0.786 5.383 4.350 0.156 -0.153 0.273 99 E C -1.911 174.803 176.600 0.190 0.000 0.891 99 E CA -2.194 54.313 56.400 0.178 0.000 0.757 99 E CB 4.868 34.720 29.700 0.254 0.000 1.231 99 E HN 0.910 9.344 8.360 0.123 0.000 0.439 100 V N -3.111 116.930 119.914 0.211 0.000 2.540 100 V HA 0.748 5.133 4.120 0.214 -0.137 0.302 100 V C -2.057 174.254 176.094 0.361 0.000 1.035 100 V CA -2.195 60.242 62.300 0.228 0.000 0.873 100 V CB 2.543 34.456 31.823 0.150 0.000 0.992 100 V HN 0.546 8.838 8.190 0.170 0.000 0.428 101 H N 7.025 126.240 119.070 0.242 0.000 2.589 101 H HA 0.781 5.706 4.556 0.347 -0.161 0.335 101 H C -1.599 173.870 175.328 0.235 0.000 1.019 101 H CA -2.030 54.174 56.048 0.260 0.000 1.213 101 H CB 3.862 33.724 29.762 0.167 0.000 1.472 101 H HN 1.092 9.452 8.280 0.310 0.107 0.508 102 G N 3.988 112.662 108.800 -0.210 0.000 2.495 102 G HA2 0.627 4.712 3.960 -0.157 0.000 0.318 102 G HA3 0.627 4.837 3.960 0.417 0.000 0.318 102 G C -3.139 171.590 174.900 -0.285 0.000 1.257 102 G CA -0.836 44.217 45.100 -0.079 0.000 0.962 102 G HN 1.093 9.251 8.290 -0.037 0.111 0.483 103 K N 4.764 124.908 120.400 -0.426 0.000 2.535 103 K HA 0.642 5.053 4.320 -0.100 -0.151 0.250 103 K C -1.967 174.408 176.600 -0.374 0.000 0.948 103 K CA -0.771 55.351 56.287 -0.275 0.000 0.796 103 K CB 3.657 36.109 32.500 -0.079 0.000 1.216 103 K HN 0.311 8.305 8.250 -0.428 0.000 0.432 104 H N 6.760 125.571 119.070 -0.431 0.000 2.806 104 H HA 0.293 4.651 4.556 -0.329 0.000 0.367 104 H C -2.219 173.059 175.328 -0.084 0.000 1.136 104 H CA -0.717 55.120 56.048 -0.351 0.000 1.178 104 H CB 4.556 33.983 29.762 -0.558 0.000 1.718 104 H HN 1.111 9.353 8.280 -0.064 0.000 0.540 105 E N 6.185 126.063 120.200 -0.535 0.000 2.223 105 E HA -0.113 4.221 4.350 -0.167 -0.085 0.282 105 E C -0.713 175.581 176.600 -0.511 0.000 1.046 105 E CA -0.509 55.672 56.400 -0.366 0.000 0.857 105 E CB -0.072 29.468 29.700 -0.268 0.000 1.055 105 E HN 0.486 8.482 8.360 -0.607 0.000 0.409 106 E N 6.826 126.932 120.200 -0.155 0.000 2.024 106 E HA -0.000 4.390 4.350 0.067 0.000 0.190 106 E C 0.428 177.036 176.600 0.014 0.000 0.974 106 E CA 1.861 58.261 56.400 0.001 0.000 0.810 106 E CB 0.932 30.693 29.700 0.101 0.000 0.775 106 E HN 0.591 8.801 8.360 -0.057 0.116 0.453 107 R N -1.065 119.454 120.500 0.032 0.000 2.533 107 R HA 0.301 4.663 4.340 0.038 0.000 0.288 107 R C -2.104 174.235 176.300 0.066 0.000 1.039 107 R CA -0.797 55.328 56.100 0.043 0.000 0.909 107 R CB 2.900 33.224 30.300 0.039 0.000 1.195 107 R HN -0.529 7.765 8.270 0.039 0.000 0.438 108 Q N 3.393 123.242 119.800 0.082 0.000 2.271 108 Q HA 0.207 4.673 4.340 0.209 0.000 0.258 108 Q C -1.099 174.882 176.000 -0.031 0.000 0.936 108 Q CA -0.429 55.458 55.803 0.139 0.000 0.909 108 Q CB 2.208 31.114 28.738 0.280 0.000 1.253 108 Q HN 0.325 8.631 8.270 0.060 0.000 0.440 109 D N 2.915 123.192 120.400 -0.205 0.000 2.610 109 D HA 0.187 4.745 4.640 -0.136 0.000 0.271 109 D C 0.192 176.284 176.300 -0.347 0.000 1.174 109 D CA -1.122 52.754 54.000 -0.206 0.000 0.949 109 D CB 1.885 42.604 40.800 -0.135 0.000 1.430 109 D HN 0.497 8.537 8.370 -0.377 0.103 0.467 110 E N -0.613 119.445 120.200 -0.238 0.000 2.984 110 E HA -0.417 3.803 4.350 -0.216 0.000 0.204 110 E C -0.349 175.975 176.600 -0.461 0.000 0.887 110 E CA 2.748 59.004 56.400 -0.240 0.000 1.571 110 E CB -0.174 29.469 29.700 -0.094 0.000 1.568 110 E HN 0.694 8.956 8.360 -0.163 0.000 0.437 111 H N -2.866 116.019 119.070 -0.309 0.000 3.038 111 H HA 0.204 4.511 4.556 -0.414 0.000 0.238 111 H C -1.289 173.750 175.328 -0.481 0.000 1.246 111 H CA -0.505 55.334 56.048 -0.348 0.000 0.966 111 H CB 1.033 30.715 29.762 -0.133 0.000 2.394 111 H HN 0.235 8.409 8.280 -0.177 0.000 0.633 112 G N 0.056 108.492 108.800 -0.607 0.000 2.643 112 G HA2 0.364 4.164 3.960 -0.267 0.000 0.305 112 G HA3 0.364 4.180 3.960 -0.239 0.000 0.305 112 G C -2.986 171.527 174.900 -0.644 0.000 1.387 112 G CA -0.162 44.670 45.100 -0.447 0.000 0.982 112 G HN -0.161 7.527 8.290 -0.692 0.187 0.501 113 F N 2.039 121.993 119.950 0.006 0.000 2.546 113 F HA 0.572 5.196 4.527 -0.018 -0.108 0.320 113 F C -0.331 175.464 175.800 -0.008 0.000 1.076 113 F CA -1.539 56.455 58.000 -0.010 0.000 0.928 113 F CB 3.851 42.840 39.000 -0.018 0.000 1.189 113 F HN 0.122 8.437 8.300 0.025 0.000 0.465 114 I N 2.961 123.627 120.570 0.161 0.000 2.465 114 I HA 0.264 4.487 4.170 0.088 0.000 0.291 114 I C -1.428 174.735 176.117 0.077 0.000 1.014 114 I CA -0.939 60.417 61.300 0.093 0.000 1.093 114 I CB 2.715 40.751 38.000 0.060 0.000 1.267 114 I HN 0.807 9.120 8.210 0.171 0.000 0.431 115 S N 5.933 121.674 115.700 0.069 0.000 2.599 115 S HA 0.702 5.388 4.470 0.026 -0.200 0.294 115 S C -1.339 173.317 174.600 0.093 0.000 1.094 115 S CA -1.563 56.671 58.200 0.057 0.000 0.931 115 S CB 3.046 66.271 63.200 0.042 0.000 1.093 115 S HN 0.260 8.613 8.310 0.072 0.000 0.488 116 R N 1.078 121.668 120.500 0.150 0.000 2.744 116 R HA 0.452 4.857 4.340 0.108 0.000 0.279 116 R C -2.340 174.134 176.300 0.289 0.000 0.977 116 R CA -0.839 55.379 56.100 0.197 0.000 0.906 116 R CB 3.394 33.858 30.300 0.273 0.000 1.197 116 R HN 0.848 9.210 8.270 0.153 0.000 0.463 117 E N 2.323 122.644 120.200 0.201 0.000 2.343 117 E HA 0.577 5.292 4.350 0.394 -0.128 0.270 117 E C -1.206 175.479 176.600 0.141 0.000 0.895 117 E CA -1.164 55.392 56.400 0.259 0.000 0.767 117 E CB 3.627 33.441 29.700 0.189 0.000 1.248 117 E HN 0.091 8.487 8.360 0.060 0.000 0.440 118 F N 1.285 121.411 119.950 0.292 0.000 2.518 118 F HA 0.291 4.880 4.527 0.104 0.000 0.323 118 F C -1.720 174.210 175.800 0.217 0.000 1.129 118 F CA -0.786 57.303 58.000 0.148 0.000 0.920 118 F CB 3.797 42.762 39.000 -0.058 0.000 1.160 118 F HN 0.812 9.344 8.300 0.585 0.119 0.440 119 H N 6.727 125.951 119.070 0.257 0.000 2.744 119 H HA 0.846 5.806 4.556 0.267 -0.243 0.339 119 H C -1.845 173.589 175.328 0.178 0.000 1.004 119 H CA -1.608 54.582 56.048 0.237 0.000 1.257 119 H CB 2.923 32.827 29.762 0.238 0.000 1.552 119 H HN 0.355 8.820 8.280 0.307 0.000 0.522 120 R N 7.634 128.067 120.500 -0.111 0.000 2.514 120 R HA 0.348 4.562 4.340 -0.209 0.000 0.301 120 R C -1.973 174.128 176.300 -0.331 0.000 0.962 120 R CA -1.478 54.513 56.100 -0.181 0.000 0.882 120 R CB 2.692 33.001 30.300 0.014 0.000 1.143 120 R HN 0.519 8.828 8.270 0.066 0.000 0.452 121 K N 3.790 123.993 120.400 -0.327 0.000 2.426 121 K HA 0.180 4.440 4.320 -0.099 0.000 0.254 121 K C -2.098 174.444 176.600 -0.096 0.000 0.936 121 K CA -0.493 55.670 56.287 -0.206 0.000 0.801 121 K CB 1.796 34.148 32.500 -0.248 0.000 1.139 121 K HN 0.183 8.257 8.250 -0.293 0.000 0.424 122 Y N 1.854 122.139 120.300 -0.025 0.000 2.499 122 Y HA 0.087 4.637 4.550 -0.000 0.000 0.347 122 Y C -1.306 174.606 175.900 0.020 0.000 0.987 122 Y CA -0.648 57.454 58.100 0.004 0.000 1.044 122 Y CB 4.562 43.033 38.460 0.019 0.000 1.245 122 Y HN 0.184 8.596 8.280 0.219 0.000 0.461 123 R N 5.266 125.889 120.500 0.205 0.000 2.407 123 R HA 0.509 5.094 4.340 0.136 -0.164 0.298 123 R C -1.510 174.876 176.300 0.144 0.000 1.166 123 R CA -0.876 55.308 56.100 0.140 0.000 1.006 123 R CB 1.161 31.509 30.300 0.080 0.000 1.145 123 R HN 0.335 8.708 8.270 0.172 0.000 0.538 124 I N 1.456 122.105 120.570 0.131 0.000 2.503 124 I HA 0.551 4.770 4.170 0.082 0.000 0.282 124 I C -2.805 173.331 176.117 0.033 0.000 1.059 124 I CA -3.280 58.074 61.300 0.090 0.000 1.081 124 I CB 2.494 40.564 38.000 0.116 0.000 1.210 124 I HN 0.213 8.497 8.210 0.123 0.000 0.450 125 P HA 0.274 4.692 4.420 -0.003 0.000 0.218 125 P C -0.191 177.085 177.300 -0.040 0.000 1.151 125 P CA 1.046 64.142 63.100 -0.007 0.000 0.850 125 P CB 0.389 32.089 31.700 -0.000 0.000 0.801 126 A N -2.578 120.213 122.820 -0.050 0.000 2.121 126 A HA -0.138 4.134 4.320 -0.080 0.000 0.218 126 A C 1.048 178.528 177.584 -0.174 0.000 1.154 126 A CA 2.079 54.063 52.037 -0.089 0.000 0.679 126 A CB -0.242 18.715 19.000 -0.071 0.000 0.795 126 A HN -0.055 8.078 8.150 -0.029 0.000 0.458 127 D N -6.134 114.156 120.400 -0.182 0.000 2.423 127 D HA 0.068 4.345 4.640 -0.604 0.000 0.208 127 D C -1.661 174.509 176.300 -0.217 0.000 1.068 127 D CA 1.070 54.852 54.000 -0.364 0.000 0.860 127 D CB 1.768 42.401 40.800 -0.279 0.000 0.992 127 D HN 0.010 8.272 8.370 -0.099 0.048 0.504 128 V N -1.070 118.788 119.914 -0.093 0.000 2.483 128 V HA 0.151 4.255 4.120 -0.027 0.000 0.297 128 V C -2.375 173.701 176.094 -0.030 0.000 1.027 128 V CA -1.329 60.949 62.300 -0.037 0.000 0.855 128 V CB 2.325 34.144 31.823 -0.007 0.000 0.995 128 V HN -0.919 7.106 8.190 -0.079 0.118 0.424 129 D N 7.007 127.393 120.400 -0.024 0.000 2.492 129 D HA 0.446 5.079 4.640 -0.012 0.000 0.248 129 D C -1.155 175.143 176.300 -0.002 0.000 1.101 129 D CA -4.123 49.868 54.000 -0.015 0.000 0.840 129 D CB 3.455 44.242 40.800 -0.021 0.000 1.209 129 D HN 0.327 8.684 8.370 -0.022 0.000 0.524 130 P HA -0.127 4.300 4.420 0.011 0.000 0.225 130 P C -0.101 177.204 177.300 0.008 0.000 1.148 130 P CA 1.587 64.692 63.100 0.009 0.000 0.779 130 P CB 0.420 32.127 31.700 0.012 0.000 0.780 131 L N -4.235 116.990 121.223 0.004 0.000 2.270 131 L HA 0.026 4.369 4.340 0.005 0.000 0.210 131 L C 1.243 178.116 176.870 0.005 0.000 1.104 131 L CA 1.852 56.695 54.840 0.004 0.000 0.804 131 L CB 0.494 42.554 42.059 0.001 0.000 0.937 131 L HN -0.061 8.427 8.230 0.001 -0.257 0.450 132 T N -1.391 113.166 114.554 0.005 0.000 2.955 132 T HA 0.108 4.463 4.350 0.008 0.000 0.251 132 T C -0.609 174.100 174.700 0.016 0.000 1.002 132 T CA 0.332 62.437 62.100 0.008 0.000 0.970 132 T CB 1.570 70.440 68.868 0.004 0.000 1.091 132 T HN -0.433 7.670 8.240 0.003 0.139 0.495 133 I N 4.136 124.715 120.570 0.017 0.000 2.371 133 I HA 0.312 4.668 4.170 0.033 -0.166 0.290 133 I C -0.573 175.554 176.117 0.017 0.000 1.028 133 I CA -1.533 59.782 61.300 0.024 0.000 1.345 133 I CB -0.880 37.138 38.000 0.029 0.000 1.407 133 I HN 0.082 8.298 8.210 0.011 0.000 0.501 134 T N 6.209 120.772 114.554 0.015 0.000 2.926 134 T HA 0.325 4.682 4.350 0.011 0.000 0.289 134 T C -1.463 173.239 174.700 0.005 0.000 1.054 134 T CA -2.254 59.852 62.100 0.010 0.000 1.015 134 T CB 2.339 71.212 68.868 0.009 0.000 1.167 134 T HN 1.154 9.286 8.240 0.018 0.118 0.526 135 S N 2.312 118.015 115.700 0.005 0.000 2.532 135 S HA 0.868 5.552 4.470 -0.006 -0.217 0.299 135 S C -0.659 173.941 174.600 0.001 0.000 1.105 135 S CA -0.949 57.253 58.200 0.002 0.000 1.018 135 S CB 2.453 65.660 63.200 0.011 0.000 1.021 135 S HN 0.212 8.526 8.310 0.008 0.000 0.483 136 S N 4.088 119.785 115.700 -0.005 0.000 2.568 136 S HA 0.559 5.028 4.470 -0.001 0.000 0.302 136 S C -1.898 172.699 174.600 -0.005 0.000 1.082 136 S CA -0.886 57.310 58.200 -0.005 0.000 1.009 136 S CB 2.279 65.473 63.200 -0.011 0.000 1.069 136 S HN 1.082 9.273 8.310 -0.011 0.112 0.500 137 L N -2.472 118.750 121.223 -0.003 0.000 2.422 137 L HA 1.051 5.551 4.340 -0.006 -0.163 0.264 137 L C -1.252 175.616 176.870 -0.004 0.000 0.984 137 L CA -2.254 52.585 54.840 -0.001 0.000 0.819 137 L CB 3.370 45.434 42.059 0.009 0.000 1.330 137 L HN 0.189 8.418 8.230 -0.002 0.000 0.410 138 S N 1.584 117.279 115.700 -0.008 0.000 2.690 138 S HA 0.329 4.795 4.470 -0.007 0.000 0.291 138 S C 0.765 175.365 174.600 -0.001 0.000 1.138 138 S CA -1.667 56.528 58.200 -0.008 0.000 1.013 138 S CB 1.581 64.770 63.200 -0.017 0.000 1.053 138 S HN 0.855 9.045 8.310 -0.012 0.113 0.539 139 S N 3.415 119.116 115.700 0.002 0.000 2.447 139 S HA -0.162 4.315 4.470 0.011 0.000 0.233 139 S C 0.558 175.168 174.600 0.017 0.000 1.006 139 S CA 2.563 60.769 58.200 0.009 0.000 0.957 139 S CB -0.277 62.928 63.200 0.007 0.000 0.773 139 S HN 0.529 8.839 8.310 -0.000 0.000 0.507 140 D N -1.444 118.963 120.400 0.013 0.000 2.348 140 D HA 0.022 4.696 4.640 0.058 0.000 0.211 140 D C 0.287 176.580 176.300 -0.013 0.000 0.998 140 D CA 0.483 54.499 54.000 0.027 0.000 0.873 140 D CB 0.857 41.676 40.800 0.032 0.000 0.925 140 D HN -0.600 7.729 8.370 0.003 0.043 0.524 141 G N -2.434 106.355 108.800 -0.018 0.000 2.192 141 G HA2 -0.309 3.662 3.960 0.019 0.000 0.193 141 G HA3 -0.309 3.695 3.960 -0.075 -0.089 0.193 141 G C -1.373 173.488 174.900 -0.065 0.000 0.999 141 G CA -0.104 44.976 45.100 -0.033 0.000 0.659 141 G HN -0.397 7.726 8.290 -0.006 0.164 0.503 142 V N 1.570 121.445 119.914 -0.064 0.000 2.470 142 V HA 0.012 4.204 4.120 -0.078 -0.119 0.276 142 V C -1.590 174.484 176.094 -0.033 0.000 1.040 142 V CA 0.253 62.516 62.300 -0.061 0.000 1.008 142 V CB 0.298 32.084 31.823 -0.061 0.000 0.990 142 V HN -0.572 7.532 8.190 -0.054 0.054 0.477 143 L N 8.985 130.192 121.223 -0.025 0.000 2.341 143 L HA 0.908 5.398 4.340 -0.010 -0.156 0.278 143 L C -2.027 174.829 176.870 -0.024 0.000 1.005 143 L CA -2.010 52.823 54.840 -0.012 0.000 0.818 143 L CB 3.659 45.724 42.059 0.011 0.000 1.259 143 L HN 1.090 9.302 8.230 -0.031 0.000 0.418 144 T N 8.388 122.925 114.554 -0.029 0.000 2.812 144 T HA 0.509 4.945 4.350 -0.060 -0.122 0.282 144 T C -0.971 173.702 174.700 -0.044 0.000 0.990 144 T CA -0.474 61.598 62.100 -0.047 0.000 0.960 144 T CB 1.688 70.525 68.868 -0.051 0.000 0.948 144 T HN 1.120 9.234 8.240 -0.021 0.114 0.438 145 V N 3.116 122.992 119.914 -0.063 0.000 2.370 145 V HA 0.940 5.280 4.120 -0.026 -0.235 0.279 145 V C -1.849 174.221 176.094 -0.040 0.000 1.029 145 V CA -2.508 59.765 62.300 -0.045 0.000 0.870 145 V CB 0.682 32.474 31.823 -0.052 0.000 0.984 145 V HN 1.137 9.273 8.190 -0.090 0.000 0.451 146 N N 3.815 122.508 118.700 -0.011 0.000 2.357 146 N HA 0.997 5.991 4.740 0.005 -0.252 0.284 146 N C -0.988 174.542 175.510 0.033 0.000 1.236 146 N CA -1.867 51.185 53.050 0.003 0.000 0.774 146 N CB 4.483 42.958 38.487 -0.019 0.000 1.534 146 N HN 0.824 9.090 8.380 -0.006 0.111 0.478 147 G N -2.616 106.219 108.800 0.059 0.000 2.361 147 G HA2 -0.008 3.975 3.960 0.038 0.000 0.305 147 G HA3 -0.008 4.209 3.960 0.044 -0.230 0.305 147 G C -3.484 171.466 174.900 0.084 0.000 1.367 147 G CA 0.252 45.385 45.100 0.055 0.000 0.951 147 G HN 0.084 8.420 8.290 0.076 0.000 0.615 148 P HA 0.546 5.384 4.420 0.056 -0.384 0.265 148 P C -0.034 177.279 177.300 0.022 0.000 1.187 148 P CA -0.116 63.010 63.100 0.042 0.000 0.766 148 P CB 0.497 32.207 31.700 0.017 0.000 0.820 149 R N 1.937 122.427 120.500 -0.017 0.000 2.553 149 R HA 0.190 4.438 4.340 -0.154 0.000 0.263 149 R C -1.015 175.205 176.300 -0.134 0.000 1.066 149 R CA -1.051 54.958 56.100 -0.152 0.000 1.135 149 R CB 1.850 31.934 30.300 -0.360 0.000 1.148 149 R HN -0.312 7.960 8.270 0.003 0.000 0.558 150 K N 0.000 120.297 120.400 -0.172 0.000 2.780 150 K HA 0.000 4.270 4.320 -0.083 0.000 0.191 150 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 150 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 150 K HN 0.000 8.103 8.250 -0.245 0.000 0.543