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 2rob_1_A DATA FIRST_RESID 80 DATA SEQUENCE DAEEELKEAF KVFDKDQNGY ISASELRHVM INLGEKLTDE EVEQMIKEAD DATA SEQUENCE LDGDGQVNYE EFVKMMMTVR 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 80 D HA 0.000 4.651 4.640 0.018 0.000 0.000 80 D C 0.000 176.321 176.300 0.035 0.000 0.000 80 D CA 0.000 54.013 54.000 0.021 0.000 0.000 80 D CB 0.000 40.811 40.800 0.019 0.000 0.000 81 A N 0.547 123.390 122.820 0.039 0.000 1.892 81 A HA -0.239 4.114 4.320 0.056 0.000 0.218 81 A C 1.651 179.285 177.584 0.083 0.000 1.188 81 A CA 3.183 55.253 52.037 0.056 0.000 0.631 81 A CB -0.471 18.557 19.000 0.047 0.000 0.822 81 A HN 0.021 8.190 8.150 0.031 0.000 0.447 82 E N -1.848 118.396 120.200 0.073 0.000 2.204 82 E HA -0.259 4.186 4.350 0.158 0.000 0.195 82 E C 2.313 178.950 176.600 0.062 0.000 0.990 82 E CA 2.688 59.139 56.400 0.086 0.000 0.821 82 E CB -0.406 29.314 29.700 0.035 0.000 0.750 82 E HN 0.497 8.888 8.360 0.052 0.000 0.477 83 E N -0.322 119.903 120.200 0.041 0.000 2.005 83 E HA -0.275 4.079 4.350 0.007 0.000 0.191 83 E C 1.986 178.617 176.600 0.052 0.000 0.987 83 E CA 2.853 59.269 56.400 0.027 0.000 0.814 83 E CB -0.373 29.337 29.700 0.016 0.000 0.772 83 E HN -0.835 7.401 8.360 0.038 0.146 0.453 84 E N 0.891 121.127 120.200 0.059 0.000 2.114 84 E HA -0.293 4.087 4.350 0.050 0.000 0.199 84 E C 2.510 179.181 176.600 0.120 0.000 1.008 84 E CA 2.834 59.277 56.400 0.071 0.000 0.810 84 E CB -0.464 29.277 29.700 0.068 0.000 0.739 84 E HN -0.128 8.262 8.360 0.050 0.000 0.456 85 L N -2.374 118.952 121.223 0.171 0.000 2.046 85 L HA -0.376 4.151 4.340 0.311 0.000 0.208 85 L C 2.274 179.362 176.870 0.364 0.000 1.077 85 L CA 3.179 58.196 54.840 0.296 0.000 0.747 85 L CB -0.303 41.953 42.059 0.328 0.000 0.896 85 L HN 0.349 8.665 8.230 0.145 0.002 0.432 86 K N -0.636 119.903 120.400 0.232 0.000 2.057 86 K HA -0.451 3.959 4.320 0.150 0.000 0.207 86 K C 1.848 178.509 176.600 0.101 0.000 1.049 86 K CA 3.462 59.819 56.287 0.116 0.000 0.931 86 K CB -0.239 32.229 32.500 -0.053 0.000 0.714 86 K HN -0.096 8.067 8.250 0.169 0.188 0.440 87 E N -0.555 119.675 120.200 0.051 0.000 2.017 87 E HA -0.396 3.941 4.350 -0.021 0.000 0.193 87 E C 1.905 178.439 176.600 -0.110 0.000 0.997 87 E CA 3.110 59.501 56.400 -0.015 0.000 0.804 87 E CB 0.032 29.723 29.700 -0.015 0.000 0.757 87 E HN 0.266 8.478 8.360 0.061 0.184 0.448 88 A N -0.661 122.086 122.820 -0.121 0.000 1.917 88 A HA -0.345 3.644 4.320 -0.553 0.000 0.219 88 A C 1.717 178.714 177.584 -0.979 0.000 1.182 88 A CA 3.299 55.058 52.037 -0.463 0.000 0.633 88 A CB -0.668 18.297 19.000 -0.059 0.000 0.819 88 A HN 0.045 8.195 8.150 0.000 0.000 0.448 89 F N -0.429 119.266 119.950 -0.426 0.000 2.126 89 F HA -0.452 3.882 4.527 -0.321 0.000 0.299 89 F C 1.413 177.020 175.800 -0.322 0.000 1.096 89 F CA 3.599 61.419 58.000 -0.300 0.000 1.255 89 F CB 0.252 39.298 39.000 0.077 0.000 0.997 89 F HN -0.063 8.328 8.300 0.154 0.002 0.479 90 K N -2.063 118.338 120.400 0.002 0.000 2.147 90 K HA -0.325 4.049 4.320 0.092 0.000 0.205 90 K C 1.559 178.036 176.600 -0.205 0.000 1.049 90 K CA 2.525 58.793 56.287 -0.031 0.000 0.936 90 K CB -0.695 31.801 32.500 -0.006 0.000 0.722 90 K HN -0.341 7.856 8.250 0.063 0.091 0.446 91 V N -2.276 117.399 119.914 -0.398 0.000 2.307 91 V HA -0.316 3.695 4.120 -0.182 0.000 0.245 91 V C 1.887 177.826 176.094 -0.258 0.000 1.045 91 V CA 3.489 65.579 62.300 -0.351 0.000 1.024 91 V CB -0.036 31.526 31.823 -0.435 0.000 0.651 91 V HN -0.513 7.234 8.190 -0.513 0.135 0.449 92 F N -4.217 115.595 119.950 -0.230 0.000 2.216 92 F HA -0.252 4.164 4.527 -0.184 0.000 0.300 92 F C 1.697 177.310 175.800 -0.312 0.000 1.085 92 F CA -0.288 57.531 58.000 -0.301 0.000 1.326 92 F CB -0.648 38.047 39.000 -0.508 0.000 1.027 92 F HN -0.478 7.031 8.300 -1.318 0.000 0.497 93 D N -0.237 120.002 120.400 -0.268 0.000 2.848 93 D HA -0.022 4.704 4.640 -0.199 -0.206 0.232 93 D C 1.211 177.472 176.300 -0.064 0.000 1.107 93 D CA -1.150 52.729 54.000 -0.202 0.000 1.020 93 D CB -1.850 38.836 40.800 -0.190 0.000 1.148 93 D HN -0.115 7.996 8.370 -0.407 0.016 0.453 94 K N 3.406 123.790 120.400 -0.026 0.000 2.059 94 K HA -0.348 3.973 4.320 0.002 0.000 0.212 94 K C 1.095 177.696 176.600 0.001 0.000 1.050 94 K CA 2.588 58.876 56.287 0.001 0.000 0.927 94 K CB -0.035 32.477 32.500 0.019 0.000 0.714 94 K HN 0.440 8.604 8.250 -0.016 0.076 0.447 95 D N -4.697 115.707 120.400 0.005 0.000 2.371 95 D HA -0.050 4.597 4.640 0.011 0.000 0.221 95 D C -0.677 175.642 176.300 0.032 0.000 0.986 95 D CA 1.002 55.013 54.000 0.017 0.000 0.899 95 D CB -0.108 40.707 40.800 0.025 0.000 0.902 95 D HN 0.011 8.874 8.370 0.001 -0.492 0.530 96 Q N -3.293 116.526 119.800 0.032 0.000 2.461 96 Q HA -0.318 4.206 4.340 0.060 -0.148 0.273 96 Q C -0.635 175.421 176.000 0.094 0.000 1.163 96 Q CA 1.085 56.921 55.803 0.055 0.000 0.929 96 Q CB -0.953 27.807 28.738 0.038 0.000 1.334 96 Q HN 0.296 8.362 8.270 0.011 0.211 0.499 97 N N -1.890 116.882 118.700 0.121 0.000 2.383 97 N HA -0.034 4.783 4.740 0.128 0.000 0.192 97 N C 0.753 176.443 175.510 0.300 0.000 1.141 97 N CA -0.449 52.700 53.050 0.166 0.000 0.851 97 N CB 0.102 38.672 38.487 0.139 0.000 0.976 97 N HN -0.478 8.133 8.380 0.102 -0.170 0.465 98 G N -1.317 107.661 108.800 0.297 0.000 2.212 98 G HA2 -0.458 3.710 3.960 0.331 0.000 0.266 98 G HA3 -0.458 3.669 3.960 0.278 0.000 0.266 98 G C -1.916 173.171 174.900 0.312 0.000 0.978 98 G CA 0.915 46.210 45.100 0.325 0.000 0.632 98 G HN 0.540 9.329 8.290 0.237 -0.357 0.537 99 Y N -1.764 118.699 120.300 0.271 0.000 2.406 99 Y HA 0.240 5.047 4.550 0.427 0.000 0.340 99 Y C -0.802 175.143 175.900 0.075 0.000 0.975 99 Y CA -0.889 57.362 58.100 0.250 0.000 1.056 99 Y CB 2.768 41.316 38.460 0.147 0.000 1.210 99 Y HN -0.388 8.427 8.280 0.462 -0.258 0.448 100 I N 4.468 125.092 120.570 0.089 0.000 2.416 100 I HA 0.135 4.431 4.170 -0.143 -0.212 0.288 100 I C -0.346 175.791 176.117 0.033 0.000 1.051 100 I CA -0.243 61.003 61.300 -0.090 0.000 1.375 100 I CB 0.822 38.656 38.000 -0.277 0.000 1.407 100 I HN 0.234 8.546 8.210 0.171 0.000 0.516 101 S N 6.422 122.131 115.700 0.015 0.000 2.646 101 S HA 0.317 4.821 4.470 0.057 0.000 0.276 101 S C 0.904 175.511 174.600 0.011 0.000 1.222 101 S CA -2.276 55.943 58.200 0.032 0.000 1.014 101 S CB 2.263 65.479 63.200 0.027 0.000 0.991 101 S HN -0.379 8.152 8.310 -0.012 -0.228 0.533 102 A N 3.378 126.209 122.820 0.019 0.000 1.917 102 A HA -0.354 3.971 4.320 0.009 0.000 0.219 102 A C 1.871 179.458 177.584 0.005 0.000 1.182 102 A CA 3.840 55.883 52.037 0.011 0.000 0.633 102 A CB -0.798 18.210 19.000 0.015 0.000 0.819 102 A HN 0.895 9.061 8.150 0.027 0.000 0.448 103 S N -1.037 114.667 115.700 0.008 0.000 2.370 103 S HA -0.371 4.107 4.470 0.014 0.000 0.226 103 S C 2.542 177.157 174.600 0.025 0.000 1.033 103 S CA 4.058 62.265 58.200 0.011 0.000 1.011 103 S CB -0.535 62.666 63.200 0.002 0.000 0.852 103 S HN -0.200 8.111 8.310 0.009 0.004 0.457 104 E N 2.023 122.232 120.200 0.014 0.000 2.110 104 E HA -0.326 4.068 4.350 0.073 0.000 0.193 104 E C 2.444 179.042 176.600 -0.004 0.000 0.988 104 E CA 2.859 59.275 56.400 0.027 0.000 0.804 104 E CB -0.100 29.596 29.700 -0.008 0.000 0.745 104 E HN -0.535 7.740 8.360 0.004 0.088 0.458 105 L N -0.233 120.959 121.223 -0.051 0.000 2.046 105 L HA -0.317 3.904 4.340 -0.198 0.000 0.208 105 L C 1.561 178.394 176.870 -0.061 0.000 1.077 105 L CA 2.962 57.741 54.840 -0.101 0.000 0.747 105 L CB -0.377 41.641 42.059 -0.068 0.000 0.896 105 L HN -0.014 8.111 8.230 -0.036 0.084 0.432 106 R N -1.860 118.634 120.500 -0.009 0.000 2.083 106 R HA -0.535 3.799 4.340 -0.009 0.000 0.237 106 R C 2.180 178.506 176.300 0.043 0.000 1.137 106 R CA 4.259 60.365 56.100 0.011 0.000 0.951 106 R CB -0.422 29.893 30.300 0.026 0.000 0.851 106 R HN -0.022 8.247 8.270 -0.001 0.000 0.434 107 H N 0.276 119.325 119.070 -0.033 0.000 2.353 107 H HA -0.310 4.238 4.556 -0.014 0.000 0.298 107 H C 2.383 177.697 175.328 -0.022 0.000 1.103 107 H CA 3.276 59.312 56.048 -0.020 0.000 1.293 107 H CB 0.467 30.223 29.762 -0.010 0.000 1.372 107 H HN -0.333 8.040 8.280 0.155 0.000 0.501 108 V N 0.342 120.168 119.914 -0.147 0.000 2.343 108 V HA -0.487 3.471 4.120 -0.270 0.000 0.247 108 V C 2.050 178.041 176.094 -0.172 0.000 1.051 108 V CA 4.167 66.335 62.300 -0.219 0.000 1.036 108 V CB -0.436 31.213 31.823 -0.290 0.000 0.654 108 V HN -0.297 7.774 8.190 -0.045 0.092 0.451 109 M N -0.502 119.026 119.600 -0.120 0.000 2.108 109 M HA -0.435 3.995 4.480 -0.083 0.000 0.261 109 M C 2.364 178.623 176.300 -0.068 0.000 1.066 109 M CA 2.931 58.182 55.300 -0.081 0.000 1.107 109 M CB -0.906 31.663 32.600 -0.052 0.000 1.356 109 M HN -0.200 7.945 8.290 -0.104 0.082 0.406 110 I N -1.541 118.991 120.570 -0.065 0.000 2.252 110 I HA -0.347 3.809 4.170 -0.024 0.000 0.245 110 I C 3.282 179.354 176.117 -0.076 0.000 1.102 110 I CA 1.139 62.413 61.300 -0.044 0.000 1.385 110 I CB -1.990 36.014 38.000 0.007 0.000 1.064 110 I HN 0.089 8.179 8.210 -0.061 0.083 0.414 111 N N 1.147 119.753 118.700 -0.158 0.000 2.149 111 N HA -0.230 4.444 4.740 -0.111 0.000 0.188 111 N C 1.804 177.271 175.510 -0.072 0.000 1.019 111 N CA 2.753 55.717 53.050 -0.143 0.000 0.857 111 N CB 0.044 38.395 38.487 -0.226 0.000 0.997 111 N HN -0.134 8.031 8.380 -0.234 0.074 0.426 112 L N -2.449 118.734 121.223 -0.067 0.000 2.610 112 L HA 0.054 4.381 4.340 -0.023 0.000 0.232 112 L C 0.383 177.237 176.870 -0.027 0.000 1.149 112 L CA 0.278 55.096 54.840 -0.037 0.000 0.872 112 L CB -0.136 41.900 42.059 -0.039 0.000 0.992 112 L HN -0.212 7.861 8.230 -0.089 0.104 0.447 113 G N -2.043 106.739 108.800 -0.030 0.000 2.143 113 G HA2 -0.425 3.575 3.960 -0.016 0.000 0.248 113 G HA3 -0.425 3.526 3.960 -0.014 0.000 0.248 113 G C -0.876 174.013 174.900 -0.017 0.000 0.991 113 G CA 0.040 45.129 45.100 -0.018 0.000 0.689 113 G HN -0.266 7.771 8.290 -0.041 0.228 0.522 114 E N 0.991 121.177 120.200 -0.024 0.000 2.199 114 E HA 0.233 4.573 4.350 -0.016 0.000 0.269 114 E C -1.776 174.812 176.600 -0.020 0.000 0.899 114 E CA -1.114 55.273 56.400 -0.021 0.000 0.772 114 E CB 2.989 32.673 29.700 -0.026 0.000 1.155 114 E HN 0.137 8.440 8.360 -0.032 0.038 0.408 115 K N 0.887 121.279 120.400 -0.014 0.000 2.613 115 K HA 0.266 4.580 4.320 -0.011 0.000 0.248 115 K C -1.086 175.509 176.600 -0.009 0.000 0.959 115 K CA -0.542 55.739 56.287 -0.009 0.000 0.855 115 K CB 0.155 32.653 32.500 -0.004 0.000 1.143 115 K HN 0.117 8.360 8.250 -0.012 0.000 0.437 116 L N 5.165 126.382 121.223 -0.010 0.000 2.358 116 L HA 0.343 4.679 4.340 -0.008 0.000 0.268 116 L C 0.148 177.015 176.870 -0.005 0.000 1.032 116 L CA -1.889 52.946 54.840 -0.008 0.000 0.805 116 L CB 1.229 43.282 42.059 -0.011 0.000 1.253 116 L HN 0.139 8.362 8.230 -0.011 0.000 0.452 117 T N 1.214 115.766 114.554 -0.004 0.000 2.802 117 T HA -0.084 4.265 4.350 -0.001 0.000 0.305 117 T C 0.466 175.165 174.700 -0.001 0.000 1.053 117 T CA -0.087 62.012 62.100 -0.002 0.000 1.058 117 T CB 1.101 69.967 68.868 -0.002 0.000 0.988 117 T HN -0.012 8.225 8.240 -0.005 0.000 0.539 118 D N 2.657 123.057 120.400 0.000 0.000 2.144 118 D HA -0.305 4.336 4.640 0.001 0.000 0.199 118 D C 2.331 178.632 176.300 0.001 0.000 0.984 118 D CA 3.684 57.685 54.000 0.001 0.000 0.834 118 D CB -0.394 40.407 40.800 0.002 0.000 0.955 118 D HN 0.453 8.823 8.370 0.000 0.000 0.465 119 E N -1.811 118.389 120.200 0.001 0.000 2.150 119 E HA -0.274 4.077 4.350 0.002 0.000 0.193 119 E C 2.466 179.066 176.600 -0.000 0.000 0.985 119 E CA 2.970 59.371 56.400 0.001 0.000 0.814 119 E CB -0.379 29.321 29.700 0.000 0.000 0.752 119 E HN 0.415 8.767 8.360 0.000 0.009 0.466 120 E N -0.154 120.045 120.200 -0.002 0.000 2.046 120 E HA -0.214 4.272 4.350 -0.004 -0.138 0.190 120 E C 2.642 179.240 176.600 -0.003 0.000 0.982 120 E CA 2.741 59.139 56.400 -0.004 0.000 0.800 120 E CB -0.423 29.274 29.700 -0.006 0.000 0.756 120 E HN -0.799 7.430 8.360 -0.002 0.130 0.449 121 V N 0.642 120.554 119.914 -0.002 0.000 2.295 121 V HA -0.541 3.576 4.120 -0.004 0.000 0.246 121 V C 1.719 177.815 176.094 0.004 0.000 1.049 121 V CA 4.863 67.162 62.300 -0.001 0.000 1.024 121 V CB -0.064 31.758 31.823 -0.002 0.000 0.648 121 V HN -0.054 8.135 8.190 -0.003 0.000 0.447 122 E N -1.036 119.167 120.200 0.005 0.000 2.118 122 E HA -0.420 3.937 4.350 0.011 0.000 0.195 122 E C 2.240 178.846 176.600 0.009 0.000 0.992 122 E CA 3.262 59.666 56.400 0.008 0.000 0.804 122 E CB -0.475 29.229 29.700 0.007 0.000 0.741 122 E HN 0.185 8.439 8.360 0.003 0.107 0.458 123 Q N -0.895 118.908 119.800 0.006 0.000 2.119 123 Q HA -0.309 4.035 4.340 0.007 0.000 0.201 123 Q C 2.548 178.552 176.000 0.007 0.000 0.972 123 Q CA 2.865 58.671 55.803 0.006 0.000 0.847 123 Q CB -0.053 28.686 28.738 0.002 0.000 0.903 123 Q HN -0.453 7.727 8.270 0.004 0.093 0.433 124 M N 1.640 121.243 119.600 0.006 0.000 2.117 124 M HA -0.379 4.103 4.480 0.002 0.000 0.262 124 M C 2.037 178.349 176.300 0.020 0.000 1.065 124 M CA 4.058 59.362 55.300 0.007 0.000 1.114 124 M CB 0.283 32.884 32.600 0.002 0.000 1.361 124 M HN -0.232 7.968 8.290 0.004 0.093 0.408 125 I N -0.721 119.864 120.570 0.025 0.000 2.179 125 I HA -0.516 3.685 4.170 0.051 0.000 0.242 125 I C 2.182 178.322 176.117 0.039 0.000 1.088 125 I CA 2.764 64.088 61.300 0.039 0.000 1.357 125 I CB -1.628 36.393 38.000 0.035 0.000 1.051 125 I HN 0.113 8.334 8.210 0.018 0.000 0.409 126 K N -1.658 118.759 120.400 0.028 0.000 2.057 126 K HA -0.339 4.000 4.320 0.032 0.000 0.207 126 K C 2.068 178.682 176.600 0.025 0.000 1.049 126 K CA 3.479 59.782 56.287 0.026 0.000 0.931 126 K CB -0.280 32.231 32.500 0.019 0.000 0.714 126 K HN -0.329 7.935 8.250 0.023 0.000 0.440 127 E N -2.008 118.203 120.200 0.018 0.000 2.106 127 E HA -0.235 4.122 4.350 0.012 0.000 0.192 127 E C 1.206 177.816 176.600 0.016 0.000 0.984 127 E CA 2.104 58.511 56.400 0.013 0.000 0.806 127 E CB 0.222 29.925 29.700 0.005 0.000 0.750 127 E HN -0.019 8.229 8.360 0.016 0.121 0.458 128 A N -2.844 119.991 122.820 0.024 0.000 2.016 128 A HA -0.105 4.224 4.320 0.015 0.000 0.217 128 A C -0.128 177.486 177.584 0.050 0.000 1.162 128 A CA 1.169 53.225 52.037 0.032 0.000 0.662 128 A CB 0.470 19.498 19.000 0.047 0.000 0.812 128 A HN -0.075 7.974 8.150 0.026 0.116 0.450 129 D N -2.036 118.398 120.400 0.057 0.000 2.339 129 D HA -0.112 4.930 4.640 0.090 -0.349 0.256 129 D C -0.063 176.270 176.300 0.055 0.000 1.214 129 D CA 0.194 54.236 54.000 0.070 0.000 0.877 129 D CB 0.372 41.215 40.800 0.071 0.000 1.111 129 D HN -0.375 7.914 8.370 0.050 0.112 0.478 130 L N 7.008 128.267 121.223 0.060 0.000 2.307 130 L HA 0.069 4.431 4.340 0.036 0.000 0.211 130 L C 0.354 177.254 176.870 0.049 0.000 1.099 130 L CA 1.429 56.297 54.840 0.047 0.000 0.816 130 L CB 0.976 43.062 42.059 0.044 0.000 0.952 130 L HN 0.098 8.650 8.230 0.073 -0.278 0.455 131 D N -3.612 116.827 120.400 0.064 0.000 2.368 131 D HA 0.015 4.684 4.640 0.048 0.000 0.218 131 D C 0.801 177.132 176.300 0.051 0.000 1.112 131 D CA -1.116 52.920 54.000 0.060 0.000 0.834 131 D CB -0.978 39.869 40.800 0.078 0.000 0.953 131 D HN -0.632 8.168 8.370 0.079 -0.382 0.505 132 G N -1.148 107.681 108.800 0.049 0.000 2.380 132 G HA2 -0.367 3.644 3.960 0.040 0.000 0.298 132 G HA3 -0.367 3.612 3.960 0.031 0.000 0.298 132 G C 0.771 175.695 174.900 0.039 0.000 0.989 132 G CA 1.564 46.687 45.100 0.040 0.000 0.836 132 G HN -0.505 7.704 8.290 0.051 0.111 0.511 133 D N -0.137 120.295 120.400 0.052 0.000 2.312 133 D HA -0.246 4.408 4.640 0.022 0.000 0.211 133 D C 1.788 178.108 176.300 0.034 0.000 0.964 133 D CA -0.051 53.972 54.000 0.039 0.000 0.877 133 D CB 0.420 41.252 40.800 0.054 0.000 0.924 133 D HN -0.131 8.846 8.370 0.069 -0.565 0.515 134 G N 0.067 108.897 108.800 0.049 0.000 2.217 134 G HA2 -0.390 3.595 3.960 0.041 0.000 0.246 134 G HA3 -0.390 3.588 3.960 0.029 0.000 0.246 134 G C -1.545 173.394 174.900 0.065 0.000 0.990 134 G CA -0.096 45.030 45.100 0.044 0.000 0.627 134 G HN 0.147 8.822 8.290 0.059 -0.349 0.522 135 Q N -0.413 119.448 119.800 0.102 0.000 2.337 135 Q HA 0.100 4.518 4.340 0.130 0.000 0.266 135 Q C -1.042 175.095 176.000 0.229 0.000 1.023 135 Q CA -1.089 54.813 55.803 0.165 0.000 0.829 135 Q CB 3.443 32.296 28.738 0.192 0.000 1.306 135 Q HN -0.955 7.678 8.270 0.100 -0.303 0.449 136 V N 4.597 124.636 119.914 0.208 0.000 2.427 136 V HA 0.030 4.469 4.120 0.194 -0.202 0.268 136 V C -0.864 175.393 176.094 0.270 0.000 1.046 136 V CA -0.269 62.158 62.300 0.213 0.000 0.970 136 V CB -0.625 31.304 31.823 0.176 0.000 1.001 136 V HN -0.083 8.209 8.190 0.169 0.000 0.476 137 N N 7.121 125.966 118.700 0.240 0.000 2.458 137 N HA 0.138 4.846 4.740 -0.053 0.000 0.271 137 N C 0.499 176.129 175.510 0.201 0.000 1.210 137 N CA -1.507 51.604 53.050 0.103 0.000 0.978 137 N CB 3.166 41.683 38.487 0.050 0.000 1.206 137 N HN 0.130 9.009 8.380 0.220 -0.367 0.536 138 Y N 3.045 123.295 120.300 -0.084 0.000 2.102 138 Y HA -0.482 4.133 4.550 0.109 0.000 0.280 138 Y C 1.128 177.064 175.900 0.059 0.000 1.178 138 Y CA 4.845 62.871 58.100 -0.125 0.000 1.146 138 Y CB 0.349 38.470 38.460 -0.565 0.000 0.968 138 Y HN 0.921 9.135 8.280 -0.110 0.000 0.504 139 E N -2.824 117.425 120.200 0.081 0.000 2.085 139 E HA -0.465 3.876 4.350 -0.014 0.000 0.194 139 E C 2.218 178.808 176.600 -0.016 0.000 0.994 139 E CA 3.511 59.925 56.400 0.023 0.000 0.801 139 E CB -0.937 28.808 29.700 0.074 0.000 0.743 139 E HN -0.415 8.242 8.360 0.142 -0.212 0.453 140 E N 0.270 120.502 120.200 0.053 0.000 2.107 140 E HA -0.263 4.104 4.350 0.027 0.000 0.191 140 E C 2.316 178.953 176.600 0.062 0.000 0.982 140 E CA 2.613 59.051 56.400 0.063 0.000 0.809 140 E CB -0.308 29.459 29.700 0.110 0.000 0.756 140 E HN -0.862 7.471 8.360 0.089 0.081 0.459 141 F N 2.576 122.499 119.950 -0.045 0.000 2.051 141 F HA -0.320 4.198 4.527 -0.016 0.000 0.296 141 F C 1.395 177.118 175.800 -0.129 0.000 1.122 141 F CA 3.297 61.271 58.000 -0.042 0.000 1.201 141 F CB 0.271 39.322 39.000 0.085 0.000 0.978 141 F HN 0.524 8.793 8.300 0.256 0.185 0.472 142 V N 0.045 119.773 119.914 -0.311 0.000 2.332 142 V HA -0.547 3.312 4.120 -0.436 0.000 0.248 142 V C 1.400 177.328 176.094 -0.276 0.000 1.055 142 V CA 3.960 66.024 62.300 -0.393 0.000 1.038 142 V CB -0.492 31.052 31.823 -0.465 0.000 0.651 142 V HN 0.480 8.496 8.190 -0.289 0.000 0.450 143 K N -0.484 119.804 120.400 -0.188 0.000 2.026 143 K HA -0.300 3.957 4.320 -0.106 0.000 0.208 143 K C 2.424 178.939 176.600 -0.143 0.000 1.048 143 K CA 3.300 59.513 56.287 -0.123 0.000 0.929 143 K CB -0.255 32.205 32.500 -0.066 0.000 0.713 143 K HN -0.280 7.865 8.250 -0.170 0.003 0.439 144 M N 0.307 119.808 119.600 -0.165 0.000 2.159 144 M HA -0.357 4.056 4.480 -0.112 0.000 0.263 144 M C 1.705 177.857 176.300 -0.246 0.000 1.063 144 M CA 3.563 58.762 55.300 -0.168 0.000 1.110 144 M CB 0.180 32.696 32.600 -0.140 0.000 1.374 144 M HN 0.360 8.437 8.290 -0.150 0.124 0.411 145 M N 0.231 119.588 119.600 -0.406 0.000 2.159 145 M HA -0.464 3.786 4.480 -0.382 0.000 0.263 145 M C 2.241 178.405 176.300 -0.227 0.000 1.063 145 M CA 3.767 58.820 55.300 -0.412 0.000 1.110 145 M CB 0.065 32.300 32.600 -0.608 0.000 1.374 145 M HN 0.580 8.368 8.290 -0.486 0.210 0.411 146 M N -1.870 117.618 119.600 -0.187 0.000 2.159 146 M HA -0.370 4.049 4.480 -0.102 0.000 0.263 146 M C 1.737 177.981 176.300 -0.092 0.000 1.063 146 M CA 3.453 58.684 55.300 -0.116 0.000 1.110 146 M CB -0.043 32.501 32.600 -0.093 0.000 1.374 146 M HN 0.479 8.434 8.290 -0.214 0.207 0.411 147 T N 0.070 114.565 114.554 -0.098 0.000 2.564 147 T HA -0.286 4.029 4.350 -0.058 0.000 0.259 147 T C 1.666 176.324 174.700 -0.069 0.000 1.087 147 T CA 3.325 65.382 62.100 -0.073 0.000 1.184 147 T CB 0.102 68.929 68.868 -0.069 0.000 0.864 147 T HN -0.461 7.609 8.240 -0.118 0.100 0.403 148 V N 0.022 119.886 119.914 -0.083 0.000 2.358 148 V HA -0.227 3.860 4.120 -0.055 0.000 0.246 148 V C 0.559 176.612 176.094 -0.068 0.000 1.047 148 V CA 1.564 63.822 62.300 -0.071 0.000 1.035 148 V CB 0.419 32.195 31.823 -0.078 0.000 0.658 148 V HN -0.528 7.602 8.190 -0.100 0.000 0.452 149 R N 0.000 120.447 120.500 -0.089 0.000 2.786 149 R HA 0.000 4.355 4.340 -0.088 -0.067 0.208 149 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 149 R CB 0.000 30.267 30.300 -0.056 0.000 0.687 149 R HN 0.000 8.100 8.270 -0.117 0.100 0.535