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 1cmg_1_A DATA FIRST_RESID 76 DATA SEQUENCE MKDTDSEEEI REAFRVFDKD GNGYISAAEL RHVMTNLGEK LTDEEVDEMI DATA SEQUENCE READIDGDGQ VNYEEFVQMM TAK 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 76 M HA 0.000 4.486 4.480 0.010 0.000 0.000 76 M C 0.000 176.305 176.300 0.008 0.000 0.000 76 M CA 0.000 55.305 55.300 0.009 0.000 0.000 76 M CB 0.000 32.605 32.600 0.008 0.000 0.000 77 K N 1.393 121.798 120.400 0.008 0.000 2.707 77 K HA 0.118 4.442 4.320 0.007 0.000 0.275 77 K C -1.546 175.059 176.600 0.007 0.000 1.060 77 K CA 0.408 56.699 56.287 0.007 0.000 0.969 77 K CB 1.304 33.807 32.500 0.006 0.000 1.379 77 K HN -0.420 7.836 8.250 0.009 0.000 0.409 78 D N 0.202 120.606 120.400 0.007 0.000 3.301 78 D HA -0.256 4.388 4.640 0.006 0.000 0.220 78 D C -1.468 174.836 176.300 0.008 0.000 1.173 78 D CA 0.756 54.759 54.000 0.006 0.000 0.974 78 D CB -0.253 40.550 40.800 0.005 0.000 0.853 78 D HN -0.009 8.365 8.370 0.007 0.000 0.396 79 T N 0.127 114.686 114.554 0.009 0.000 2.775 79 T HA 0.008 4.364 4.350 0.010 0.000 0.320 79 T C -1.290 173.418 174.700 0.014 0.000 1.597 79 T CA -0.686 61.421 62.100 0.012 0.000 1.022 79 T CB 1.329 70.205 68.868 0.013 0.000 1.485 79 T HN -0.481 7.764 8.240 0.010 0.000 0.494 80 D N 1.764 122.175 120.400 0.017 0.000 2.469 80 D HA 0.213 4.865 4.640 0.021 0.000 0.215 80 D C -0.707 175.612 176.300 0.032 0.000 1.154 80 D CA -0.331 53.682 54.000 0.021 0.000 0.832 80 D CB 1.228 42.038 40.800 0.017 0.000 1.008 80 D HN 0.263 8.643 8.370 0.017 0.000 0.506 81 S N -1.521 114.198 115.700 0.032 0.000 3.388 81 S HA -0.360 4.132 4.470 0.035 0.000 0.569 81 S C 0.354 174.988 174.600 0.055 0.000 0.676 81 S CA 0.438 58.663 58.200 0.040 0.000 1.373 81 S CB 0.062 63.287 63.200 0.042 0.000 1.106 81 S HN -0.517 7.751 8.310 0.026 0.057 0.833 82 E N 5.146 125.380 120.200 0.057 0.000 2.401 82 E HA -0.434 3.963 4.350 0.079 0.000 0.199 82 E C 1.188 177.859 176.600 0.119 0.000 1.023 82 E CA 2.959 59.408 56.400 0.082 0.000 0.859 82 E CB 0.037 29.782 29.700 0.075 0.000 0.780 82 E HN 0.608 8.996 8.360 0.046 0.000 0.523 83 E N -2.257 117.999 120.200 0.093 0.000 2.216 83 E HA -0.316 4.098 4.350 0.107 0.000 0.192 83 E C 1.405 178.085 176.600 0.134 0.000 0.988 83 E CA 2.963 59.424 56.400 0.100 0.000 0.834 83 E CB -0.509 29.228 29.700 0.062 0.000 0.772 83 E HN 0.071 8.407 8.360 0.070 0.066 0.479 84 E N -1.058 119.213 120.200 0.118 0.000 2.208 84 E HA -0.316 4.103 4.350 0.116 0.000 0.202 84 E C 1.894 178.614 176.600 0.201 0.000 1.014 84 E CA 3.071 59.548 56.400 0.129 0.000 0.819 84 E CB 0.047 29.805 29.700 0.096 0.000 0.735 84 E HN -0.408 7.873 8.360 0.094 0.136 0.469 85 I N -2.963 117.755 120.570 0.247 0.000 2.867 85 I HA -0.203 4.228 4.170 0.434 0.000 0.265 85 I C 1.285 177.753 176.117 0.586 0.000 1.162 85 I CA 2.581 64.121 61.300 0.400 0.000 1.471 85 I CB 0.091 38.252 38.000 0.269 0.000 1.123 85 I HN -0.872 7.440 8.210 0.209 0.023 0.440 86 R N -0.189 120.584 120.500 0.456 0.000 2.133 86 R HA -0.427 4.014 4.340 0.169 0.000 0.247 86 R C 2.680 179.122 176.300 0.236 0.000 1.151 86 R CA 3.391 59.642 56.100 0.253 0.000 0.971 86 R CB -0.698 29.622 30.300 0.033 0.000 0.866 86 R HN -0.693 7.701 8.270 0.349 0.085 0.447 87 E N -1.704 118.630 120.200 0.222 0.000 2.057 87 E HA -0.080 4.342 4.350 0.120 0.000 0.190 87 E C 1.968 178.688 176.600 0.200 0.000 0.969 87 E CA 2.371 58.868 56.400 0.162 0.000 0.812 87 E CB -0.048 29.719 29.700 0.111 0.000 0.777 87 E HN -0.447 8.034 8.360 0.223 0.013 0.455 88 A N 0.069 123.067 122.820 0.298 0.000 2.042 88 A HA -0.285 4.206 4.320 0.285 0.000 0.222 88 A C 1.944 179.648 177.584 0.200 0.000 1.167 88 A CA 2.679 54.953 52.037 0.396 0.000 0.649 88 A CB -0.766 18.596 19.000 0.604 0.000 0.809 88 A HN -0.601 7.731 8.150 0.304 0.000 0.457 89 F N -0.114 119.766 119.950 -0.117 0.000 2.060 89 F HA -0.400 2.483 4.527 -2.739 0.000 0.295 89 F C 1.572 177.129 175.800 -0.406 0.000 1.120 89 F CA 3.437 60.919 58.000 -0.864 0.000 1.205 89 F CB 0.088 39.023 39.000 -0.108 0.000 0.986 89 F HN -0.093 8.431 8.300 0.452 0.047 0.470 90 R N -1.369 118.999 120.500 -0.221 0.000 2.152 90 R HA -0.352 3.713 4.340 -0.458 0.000 0.232 90 R C 1.742 177.893 176.300 -0.249 0.000 1.117 90 R CA 2.785 58.725 56.100 -0.266 0.000 0.981 90 R CB -0.404 29.870 30.300 -0.043 0.000 0.870 90 R HN -0.537 7.805 8.270 0.120 0.000 0.451 91 V N -2.264 117.547 119.914 -0.172 0.000 2.546 91 V HA -0.365 3.646 4.120 -0.182 0.000 0.254 91 V C 0.847 176.703 176.094 -0.398 0.000 1.076 91 V CA 3.648 65.817 62.300 -0.217 0.000 1.087 91 V CB -0.155 31.581 31.823 -0.145 0.000 0.674 91 V HN -0.243 7.768 8.190 -0.100 0.118 0.470 92 F N -4.677 115.068 119.950 -0.342 0.000 2.500 92 F HA -0.024 4.419 4.527 -0.140 0.000 0.285 92 F C 0.275 175.869 175.800 -0.343 0.000 1.088 92 F CA 1.492 59.319 58.000 -0.289 0.000 1.432 92 F CB 1.617 40.424 39.000 -0.321 0.000 1.131 92 F HN -0.722 7.311 8.300 -0.197 0.149 0.582 93 D N -1.113 119.057 120.400 -0.385 0.000 2.508 93 D HA -0.000 4.501 4.640 -0.232 0.000 0.224 93 D C 0.519 176.697 176.300 -0.203 0.000 1.171 93 D CA -0.543 53.242 54.000 -0.357 0.000 1.006 93 D CB -1.246 39.161 40.800 -0.654 0.000 1.073 93 D HN -0.321 7.620 8.370 -0.590 0.075 0.513 94 K N 2.554 122.871 120.400 -0.137 0.000 2.305 94 K HA -0.107 4.148 4.320 -0.108 0.000 0.199 94 K C 0.402 176.952 176.600 -0.082 0.000 1.047 94 K CA 1.552 57.773 56.287 -0.110 0.000 0.976 94 K CB 0.116 32.545 32.500 -0.118 0.000 0.765 94 K HN -0.235 8.288 8.250 -0.120 -0.345 0.474 95 D N -3.817 116.542 120.400 -0.068 0.000 2.363 95 D HA -0.081 4.533 4.640 -0.042 0.000 0.226 95 D C 0.293 176.584 176.300 -0.015 0.000 1.020 95 D CA 0.249 54.228 54.000 -0.036 0.000 0.892 95 D CB -0.593 40.197 40.800 -0.017 0.000 0.900 95 D HN -0.234 8.112 8.370 -0.074 -0.020 0.531 96 G N -0.744 108.042 108.800 -0.024 0.000 2.441 96 G HA2 -0.330 3.725 3.960 0.010 0.000 0.298 96 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.298 96 G C 0.302 175.223 174.900 0.035 0.000 0.949 96 G CA 1.193 46.296 45.100 0.004 0.000 1.072 96 G HN -0.538 7.526 8.290 -0.053 0.194 0.512 97 N N -0.977 117.760 118.700 0.061 0.000 2.294 97 N HA -0.030 4.753 4.740 0.071 0.000 0.186 97 N C 0.657 176.250 175.510 0.138 0.000 1.107 97 N CA -0.193 52.913 53.050 0.093 0.000 0.884 97 N CB 1.517 40.066 38.487 0.103 0.000 1.030 97 N HN -0.498 8.077 8.380 0.054 -0.163 0.482 98 G N -1.167 107.726 108.800 0.154 0.000 2.541 98 G HA2 -0.284 3.744 3.960 0.114 0.000 0.201 98 G HA3 -0.284 3.704 3.960 0.048 0.000 0.201 98 G C -2.439 172.487 174.900 0.043 0.000 1.026 98 G CA -0.035 45.124 45.100 0.097 0.000 0.687 98 G HN -0.518 8.096 8.290 0.151 -0.234 0.492 99 Y N -0.375 120.057 120.300 0.220 0.000 2.429 99 Y HA 0.492 5.392 4.550 0.339 -0.146 0.342 99 Y C -0.674 175.298 175.900 0.120 0.000 1.004 99 Y CA -0.842 57.390 58.100 0.219 0.000 1.075 99 Y CB 3.007 41.544 38.460 0.129 0.000 1.214 99 Y HN -0.553 7.875 8.280 0.357 0.066 0.455 100 I N 3.904 124.612 120.570 0.230 0.000 2.325 100 I HA 0.142 4.434 4.170 0.001 -0.121 0.291 100 I C -0.045 176.142 176.117 0.116 0.000 1.019 100 I CA -0.380 60.960 61.300 0.066 0.000 1.302 100 I CB 1.119 39.100 38.000 -0.032 0.000 1.401 100 I HN 0.275 8.557 8.210 0.314 0.116 0.485 101 S N 9.032 124.781 115.700 0.082 0.000 2.655 101 S HA 0.052 4.571 4.470 0.082 0.000 0.265 101 S C 0.744 175.386 174.600 0.070 0.000 1.240 101 S CA -0.413 57.831 58.200 0.073 0.000 0.986 101 S CB 1.789 65.018 63.200 0.048 0.000 0.985 101 S HN 0.226 8.570 8.310 0.056 0.000 0.562 102 A N 0.217 123.073 122.820 0.060 0.000 1.902 102 A HA -0.259 4.103 4.320 0.070 0.000 0.217 102 A C 1.689 179.317 177.584 0.073 0.000 1.181 102 A CA 3.185 55.261 52.037 0.063 0.000 0.623 102 A CB -0.639 18.390 19.000 0.048 0.000 0.818 102 A HN 0.558 8.739 8.150 0.051 0.000 0.443 103 A N -3.026 119.830 122.820 0.060 0.000 1.972 103 A HA -0.361 4.007 4.320 0.080 0.000 0.219 103 A C 1.854 179.495 177.584 0.094 0.000 1.169 103 A CA 2.614 54.692 52.037 0.068 0.000 0.635 103 A CB -0.883 18.138 19.000 0.035 0.000 0.810 103 A HN 0.087 8.265 8.150 0.047 0.000 0.446 104 E N -3.364 116.882 120.200 0.076 0.000 2.274 104 E HA -0.213 4.174 4.350 0.062 0.000 0.194 104 E C 1.932 178.645 176.600 0.189 0.000 0.996 104 E CA 2.164 58.617 56.400 0.088 0.000 0.840 104 E CB -0.078 29.646 29.700 0.039 0.000 0.772 104 E HN -0.473 7.795 8.360 0.061 0.128 0.491 105 L N -1.002 120.337 121.223 0.192 0.000 2.249 105 L HA -0.054 4.576 4.340 0.485 0.000 0.207 105 L C 0.889 177.894 176.870 0.225 0.000 1.090 105 L CA 2.297 57.299 54.840 0.270 0.000 0.802 105 L CB 0.357 42.509 42.059 0.156 0.000 0.947 105 L HN -0.324 7.826 8.230 0.138 0.163 0.453 106 R N -2.033 118.561 120.500 0.157 0.000 2.297 106 R HA -0.175 4.229 4.340 0.106 0.000 0.197 106 R C 1.128 177.491 176.300 0.104 0.000 0.943 106 R CA 2.231 58.400 56.100 0.115 0.000 1.038 106 R CB -0.095 30.256 30.300 0.086 0.000 0.957 106 R HN -0.309 7.961 8.270 0.143 0.086 0.484 107 H N -1.239 117.853 119.070 0.037 0.000 2.431 107 H HA -0.027 4.527 4.556 -0.002 0.000 0.295 107 H C 0.688 175.993 175.328 -0.038 0.000 1.038 107 H CA 3.092 59.138 56.048 -0.003 0.000 1.360 107 H CB 1.169 30.922 29.762 -0.015 0.000 1.433 107 H HN -0.424 7.939 8.280 0.226 0.052 0.536 108 V N -2.937 116.989 119.914 0.019 0.000 2.878 108 V HA -0.177 3.826 4.120 -0.195 0.000 0.250 108 V C 2.057 178.080 176.094 -0.118 0.000 1.075 108 V CA 1.677 63.870 62.300 -0.177 0.000 1.096 108 V CB -0.123 31.396 31.823 -0.506 0.000 0.724 108 V HN -0.753 7.514 8.190 0.127 0.000 0.467 109 M N -1.244 118.392 119.600 0.059 0.000 2.374 109 M HA -0.258 4.319 4.480 0.162 0.000 0.264 109 M C 0.572 176.886 176.300 0.023 0.000 1.067 109 M CA 3.423 58.794 55.300 0.119 0.000 1.103 109 M CB 0.022 32.730 32.600 0.180 0.000 1.402 109 M HN -0.796 7.568 8.290 0.125 0.000 0.444 110 T N -4.786 109.746 114.554 -0.037 0.000 3.069 110 T HA -0.019 4.455 4.350 -0.032 -0.144 0.252 110 T C 0.502 175.138 174.700 -0.107 0.000 1.053 110 T CA -0.959 61.102 62.100 -0.064 0.000 0.964 110 T CB -0.194 68.626 68.868 -0.079 0.000 1.005 110 T HN -0.404 7.763 8.240 -0.056 0.040 0.532 111 N N 1.458 120.078 118.700 -0.132 0.000 2.430 111 N HA -0.187 4.450 4.740 -0.171 0.000 0.186 111 N C 0.474 175.934 175.510 -0.083 0.000 1.032 111 N CA 2.196 55.164 53.050 -0.138 0.000 0.893 111 N CB -0.706 37.694 38.487 -0.145 0.000 0.957 111 N HN -0.297 7.804 8.380 -0.127 0.202 0.442 112 L N -3.846 117.343 121.223 -0.057 0.000 2.575 112 L HA 0.267 4.585 4.340 -0.036 0.000 0.228 112 L C 0.726 177.579 176.870 -0.028 0.000 1.075 112 L CA 0.373 55.192 54.840 -0.034 0.000 0.867 112 L CB 0.948 42.998 42.059 -0.016 0.000 1.097 112 L HN -0.437 7.698 8.230 -0.053 0.063 0.485 113 G N -3.128 105.653 108.800 -0.031 0.000 3.211 113 G HA2 -0.240 3.702 3.960 -0.030 0.000 0.202 113 G HA3 -0.240 3.710 3.960 -0.017 0.000 0.202 113 G C -0.755 174.135 174.900 -0.016 0.000 1.035 113 G CA -0.252 44.834 45.100 -0.024 0.000 0.846 113 G HN -0.882 7.259 8.290 -0.039 0.126 0.464 114 E N 1.027 121.223 120.200 -0.007 0.000 2.502 114 E HA -0.210 4.143 4.350 0.005 0.000 0.261 114 E C -1.188 175.412 176.600 -0.000 0.000 0.974 114 E CA 0.884 57.286 56.400 0.004 0.000 0.936 114 E CB 0.534 30.245 29.700 0.019 0.000 0.926 114 E HN -0.005 8.352 8.360 -0.006 0.000 0.459 115 K N 3.431 123.833 120.400 0.004 0.000 2.562 115 K HA 0.147 4.466 4.320 -0.001 0.000 0.206 115 K C -0.912 175.697 176.600 0.015 0.000 1.033 115 K CA -1.166 55.123 56.287 0.004 0.000 1.029 115 K CB -0.008 32.492 32.500 0.000 0.000 1.393 115 K HN 0.360 8.614 8.250 0.007 0.000 0.539 116 L N 4.111 125.349 121.223 0.024 0.000 2.490 116 L HA -0.029 4.327 4.340 0.026 0.000 0.274 116 L C -0.199 176.687 176.870 0.027 0.000 1.201 116 L CA 1.049 55.907 54.840 0.030 0.000 0.869 116 L CB 0.437 42.522 42.059 0.044 0.000 1.123 116 L HN 0.036 8.282 8.230 0.026 0.000 0.484 117 T N 3.389 117.957 114.554 0.023 0.000 2.852 117 T HA 0.084 4.446 4.350 0.021 0.000 0.281 117 T C 0.562 175.277 174.700 0.024 0.000 0.993 117 T CA -1.301 60.812 62.100 0.021 0.000 0.933 117 T CB 2.056 70.934 68.868 0.016 0.000 1.187 117 T HN -0.281 7.972 8.240 0.022 0.000 0.559 118 D N 0.404 120.817 120.400 0.022 0.000 2.084 118 D HA -0.214 4.442 4.640 0.027 0.000 0.196 118 D C 2.264 178.576 176.300 0.020 0.000 0.985 118 D CA 3.747 57.760 54.000 0.022 0.000 0.826 118 D CB 0.066 40.877 40.800 0.019 0.000 0.978 118 D HN 0.337 8.718 8.370 0.019 0.000 0.456 119 E N -3.528 116.681 120.200 0.016 0.000 2.401 119 E HA -0.268 4.091 4.350 0.014 0.000 0.199 119 E C 1.094 177.703 176.600 0.015 0.000 1.023 119 E CA 2.333 58.742 56.400 0.014 0.000 0.859 119 E CB -0.171 29.536 29.700 0.011 0.000 0.780 119 E HN 0.256 8.625 8.360 0.015 0.000 0.523 120 E N -1.658 118.553 120.200 0.018 0.000 2.251 120 E HA -0.042 4.318 4.350 0.016 0.000 0.194 120 E C 1.329 177.943 176.600 0.024 0.000 0.964 120 E CA 1.990 58.401 56.400 0.019 0.000 0.868 120 E CB -0.300 29.412 29.700 0.020 0.000 0.828 120 E HN -0.795 7.384 8.360 0.020 0.193 0.481 121 V N 2.002 121.934 119.914 0.029 0.000 2.283 121 V HA -0.463 3.681 4.120 0.041 0.000 0.243 121 V C 1.585 177.698 176.094 0.032 0.000 1.039 121 V CA 4.555 66.877 62.300 0.037 0.000 1.016 121 V CB -0.052 31.797 31.823 0.045 0.000 0.650 121 V HN -0.041 8.070 8.190 0.028 0.096 0.449 122 D N -1.400 119.017 120.400 0.028 0.000 2.190 122 D HA -0.351 4.306 4.640 0.028 0.000 0.200 122 D C 2.330 178.642 176.300 0.020 0.000 0.992 122 D CA 4.055 58.070 54.000 0.024 0.000 0.854 122 D CB -0.600 40.211 40.800 0.019 0.000 0.936 122 D HN -0.365 8.021 8.370 0.027 0.000 0.462 123 E N -0.920 119.291 120.200 0.017 0.000 2.112 123 E HA -0.150 4.207 4.350 0.011 0.000 0.190 123 E C 1.913 178.519 176.600 0.011 0.000 0.979 123 E CA 2.870 59.277 56.400 0.013 0.000 0.814 123 E CB -0.095 29.611 29.700 0.010 0.000 0.762 123 E HN -0.253 8.102 8.360 0.018 0.016 0.460 124 M N -2.041 117.568 119.600 0.015 0.000 2.394 124 M HA -0.235 4.247 4.480 0.003 0.000 0.264 124 M C 2.375 178.681 176.300 0.009 0.000 1.073 124 M CA 3.120 58.426 55.300 0.010 0.000 1.111 124 M CB 0.013 32.623 32.600 0.017 0.000 1.401 124 M HN -0.413 7.795 8.290 0.019 0.093 0.448 125 I N -0.495 120.087 120.570 0.020 0.000 2.400 125 I HA -0.368 3.819 4.170 0.028 0.000 0.248 125 I C 1.144 177.276 176.117 0.025 0.000 1.109 125 I CA 3.238 64.555 61.300 0.029 0.000 1.425 125 I CB -0.270 37.755 38.000 0.040 0.000 1.094 125 I HN 0.225 8.297 8.210 0.023 0.152 0.425 126 R N -0.418 120.093 120.500 0.019 0.000 2.154 126 R HA -0.344 4.089 4.340 0.019 -0.082 0.248 126 R C 0.916 177.221 176.300 0.009 0.000 1.155 126 R CA 2.964 59.073 56.100 0.015 0.000 0.979 126 R CB -0.459 29.848 30.300 0.010 0.000 0.869 126 R HN -0.268 8.013 8.270 0.018 0.000 0.452 127 E N -3.469 116.733 120.200 0.003 0.000 2.340 127 E HA 0.012 4.358 4.350 -0.007 0.000 0.194 127 E C 0.351 176.943 176.600 -0.013 0.000 0.996 127 E CA 0.784 57.179 56.400 -0.008 0.000 0.869 127 E CB 0.357 30.048 29.700 -0.014 0.000 0.835 127 E HN -0.657 7.680 8.360 0.004 0.026 0.493 128 A N -0.739 122.078 122.820 -0.006 0.000 1.897 128 A HA -0.109 4.187 4.320 -0.041 0.000 0.215 128 A C 0.133 177.730 177.584 0.021 0.000 1.181 128 A CA 1.611 53.643 52.037 -0.008 0.000 0.620 128 A CB 0.710 19.714 19.000 0.006 0.000 0.821 128 A HN -0.519 7.511 8.150 0.002 0.121 0.443 129 D N -3.454 116.972 120.400 0.044 0.000 2.451 129 D HA 0.040 4.729 4.640 0.082 0.000 0.259 129 D C 0.046 176.369 176.300 0.038 0.000 1.201 129 D CA -0.808 53.231 54.000 0.065 0.000 1.028 129 D CB 1.374 42.227 40.800 0.087 0.000 1.095 129 D HN -0.481 7.914 8.370 0.041 0.000 0.539 130 I N -2.510 118.086 120.570 0.043 0.000 2.405 130 I HA -0.139 4.039 4.170 0.014 0.000 0.236 130 I C 0.257 176.387 176.117 0.022 0.000 1.071 130 I CA 1.788 63.103 61.300 0.025 0.000 1.398 130 I CB 0.827 38.844 38.000 0.028 0.000 1.162 130 I HN -0.531 7.923 8.210 0.064 -0.205 0.432 131 D N -2.747 117.668 120.400 0.026 0.000 4.049 131 D HA 0.037 4.687 4.640 0.016 0.000 0.241 131 D C -0.570 175.739 176.300 0.015 0.000 1.472 131 D CA 0.535 54.545 54.000 0.017 0.000 0.879 131 D CB 0.049 40.856 40.800 0.011 0.000 1.386 131 D HN -0.376 8.015 8.370 0.036 0.000 0.813 132 G N 0.861 109.671 108.800 0.018 0.000 2.600 132 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.225 132 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.225 132 G C 0.072 174.966 174.900 -0.010 0.000 1.623 132 G CA 0.583 45.684 45.100 0.001 0.000 0.903 132 G HN -0.235 8.256 8.290 0.027 -0.185 0.574 133 D N -1.389 119.003 120.400 -0.014 0.000 2.335 133 D HA 0.027 4.661 4.640 -0.010 0.000 0.284 133 D C 0.976 177.274 176.300 -0.002 0.000 1.096 133 D CA 0.285 54.276 54.000 -0.015 0.000 0.844 133 D CB 1.695 42.476 40.800 -0.033 0.000 1.454 133 D HN 0.020 8.383 8.370 -0.012 0.000 0.526 134 G N 1.066 109.870 108.800 0.008 0.000 2.598 134 G HA2 -0.142 3.835 3.960 0.028 0.000 0.221 134 G HA3 -0.142 3.829 3.960 0.018 0.000 0.221 134 G C -1.575 173.350 174.900 0.042 0.000 1.019 134 G CA -0.104 45.010 45.100 0.023 0.000 0.912 134 G HN 0.237 8.531 8.290 0.007 0.000 0.574 135 Q N -1.884 117.950 119.800 0.056 0.000 2.378 135 Q HA 0.451 4.856 4.340 0.109 0.000 0.276 135 Q C -2.420 173.704 176.000 0.207 0.000 1.083 135 Q CA -1.772 54.100 55.803 0.116 0.000 0.856 135 Q CB 3.337 32.117 28.738 0.070 0.000 1.383 135 Q HN -0.558 7.738 8.270 0.043 0.000 0.458 136 V N -1.508 118.579 119.914 0.288 0.000 3.019 136 V HA 0.356 4.752 4.120 0.265 -0.117 0.317 136 V C -1.277 175.078 176.094 0.435 0.000 1.094 136 V CA -1.979 60.508 62.300 0.312 0.000 1.000 136 V CB 3.599 35.564 31.823 0.237 0.000 1.060 136 V HN -0.199 8.161 8.190 0.283 0.000 0.443 137 N N -0.263 118.639 118.700 0.337 0.000 3.479 137 N HA 0.263 5.185 4.740 0.063 -0.145 0.336 137 N C -0.177 175.366 175.510 0.055 0.000 1.623 137 N CA -1.472 51.621 53.050 0.071 0.000 0.759 137 N CB 2.727 41.061 38.487 -0.256 0.000 2.016 137 N HN -0.216 8.357 8.380 0.300 -0.014 0.637 138 Y N 1.188 121.070 120.300 -0.697 0.000 2.206 138 Y HA -0.218 3.595 4.550 -1.230 0.000 0.292 138 Y C 1.057 176.830 175.900 -0.212 0.000 1.123 138 Y CA 3.761 61.337 58.100 -0.874 0.000 1.142 138 Y CB 0.693 38.571 38.460 -0.970 0.000 1.006 138 Y HN 0.655 8.643 8.280 -0.488 0.000 0.518 139 E N -0.715 119.334 120.200 -0.252 0.000 2.204 139 E HA -0.348 3.781 4.350 -0.369 0.000 0.194 139 E C 1.586 178.092 176.600 -0.157 0.000 0.989 139 E CA 3.182 59.444 56.400 -0.230 0.000 0.824 139 E CB -0.607 29.044 29.700 -0.082 0.000 0.756 139 E HN 0.188 8.473 8.360 -0.125 0.000 0.477 140 E N -1.794 118.374 120.200 -0.054 0.000 2.170 140 E HA -0.221 4.110 4.350 -0.031 0.000 0.191 140 E C 1.623 178.233 176.600 0.016 0.000 0.981 140 E CA 2.200 58.602 56.400 0.004 0.000 0.830 140 E CB -0.020 29.732 29.700 0.086 0.000 0.775 140 E HN -0.051 8.267 8.360 -0.032 0.023 0.470 141 F N 1.826 121.743 119.950 -0.055 0.000 2.325 141 F HA -0.241 4.269 4.527 -0.028 0.000 0.299 141 F C 0.860 176.591 175.800 -0.115 0.000 1.090 141 F CA 2.676 60.674 58.000 -0.004 0.000 1.392 141 F CB 0.378 39.576 39.000 0.329 0.000 1.053 141 F HN -0.197 8.033 8.300 0.205 0.193 0.521 142 V N -0.035 119.673 119.914 -0.342 0.000 2.295 142 V HA -0.620 3.214 4.120 -0.477 0.000 0.246 142 V C 1.692 177.559 176.094 -0.378 0.000 1.049 142 V CA 3.993 66.029 62.300 -0.440 0.000 1.024 142 V CB -0.918 30.651 31.823 -0.424 0.000 0.648 142 V HN 0.028 8.037 8.190 -0.255 0.029 0.447 143 Q N -2.652 116.983 119.800 -0.276 0.000 2.124 143 Q HA -0.289 3.942 4.340 -0.181 0.000 0.202 143 Q C 1.994 177.846 176.000 -0.246 0.000 0.977 143 Q CA 2.716 58.394 55.803 -0.207 0.000 0.850 143 Q CB -0.122 28.534 28.738 -0.138 0.000 0.901 143 Q HN -0.615 7.513 8.270 -0.238 0.000 0.429 144 M N -1.884 117.521 119.600 -0.325 0.000 2.558 144 M HA -0.080 4.265 4.480 -0.225 0.000 0.255 144 M C 0.485 176.492 176.300 -0.488 0.000 1.113 144 M CA 1.236 56.337 55.300 -0.333 0.000 1.097 144 M CB 0.531 32.961 32.600 -0.283 0.000 1.426 144 M HN -0.662 7.329 8.290 -0.337 0.097 0.488 145 M N 0.225 119.394 119.600 -0.718 0.000 2.142 145 M HA -0.099 3.995 4.480 -0.644 0.000 0.256 145 M C 1.405 177.529 176.300 -0.293 0.000 1.098 145 M CA 2.847 57.738 55.300 -0.682 0.000 1.151 145 M CB 0.176 32.230 32.600 -0.911 0.000 1.299 145 M HN 0.020 7.689 8.290 -0.729 0.183 0.431 146 T N 0.873 115.284 114.554 -0.238 0.000 2.508 146 T HA -0.222 4.075 4.350 -0.087 0.000 0.249 146 T C 0.725 175.359 174.700 -0.111 0.000 1.173 146 T CA 1.168 63.191 62.100 -0.127 0.000 1.275 146 T CB -0.859 67.945 68.868 -0.107 0.000 0.883 146 T HN -0.595 7.471 8.240 -0.290 0.000 0.394 147 A N 0.213 122.966 122.820 -0.111 0.000 2.409 147 A HA -0.144 4.137 4.320 -0.065 0.000 0.246 147 A C -0.797 176.729 177.584 -0.096 0.000 1.099 147 A CA 0.057 52.042 52.037 -0.087 0.000 0.789 147 A CB 0.274 19.226 19.000 -0.080 0.000 1.053 147 A HN -0.095 7.983 8.150 -0.121 0.000 0.503 148 K N 0.000 120.358 120.400 -0.070 0.000 2.780 148 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 148 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 148 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 148 K HN 0.000 8.216 8.250 -0.056 0.000 0.543