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 1fi5_5_A DATA FIRST_RESID 81 DATA SEQUENCE MVRCMKDDSK GKTEEELSDL FRMFDKNADG YIDLEELKIM LQATGETITE DATA SEQUENCE DDIEELMKDG DKNNDGRIDY DEFLEFMKGV E 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 81 M HA 0.000 4.480 4.480 0.001 0.000 0.227 81 M C 0.000 176.300 176.300 0.001 0.000 1.140 81 M CA 0.000 55.300 55.300 0.001 0.000 0.988 81 M CB 0.000 32.600 32.600 0.001 0.000 1.302 82 V N 2.684 122.599 119.914 0.001 0.000 3.218 82 V HA 0.238 4.358 4.120 0.001 0.000 0.212 82 V C -0.418 175.676 176.094 0.001 0.000 1.596 82 V CA 0.934 63.235 62.300 0.001 0.000 1.113 82 V CB 0.308 32.131 31.823 0.001 0.000 1.081 82 V HN 0.282 8.472 8.190 0.001 0.000 0.483 83 R N 0.164 120.665 120.500 0.001 0.000 2.954 83 R HA 0.062 4.402 4.340 0.002 0.000 0.276 83 R C 0.131 176.432 176.300 0.001 0.000 1.218 83 R CA 1.047 57.148 56.100 0.001 0.000 1.149 83 R CB 0.327 30.628 30.300 0.001 0.000 1.112 83 R HN -0.102 8.168 8.270 0.001 0.000 0.577 84 C N -2.462 116.839 119.300 0.001 0.000 0.168 84 C HA -0.336 4.125 4.460 0.001 0.000 0.017 84 C C 0.700 175.691 174.990 0.001 0.000 0.171 84 C CA 0.828 59.847 59.018 0.001 0.000 0.499 84 C CB 0.815 28.556 27.740 0.001 0.000 3.212 84 C HN 0.234 8.465 8.230 0.001 0.000 1.118 85 M N -3.467 116.134 119.600 0.001 0.000 7.303 85 M HA -0.514 3.967 4.480 0.001 0.000 0.147 85 M C -0.393 175.908 176.300 0.002 0.000 0.481 85 M CA 2.557 57.858 55.300 0.001 0.000 1.308 85 M CB -1.188 31.413 32.600 0.001 0.000 0.437 85 M HN 0.028 8.318 8.290 0.001 0.000 0.259 86 K N 1.134 121.535 120.400 0.002 0.000 2.351 86 K HA -0.189 4.133 4.320 0.002 0.000 0.287 86 K C -0.275 176.327 176.600 0.002 0.000 1.068 86 K CA 0.724 57.012 56.287 0.002 0.000 0.998 86 K CB -0.121 32.380 32.500 0.002 0.000 0.968 86 K HN -0.087 8.137 8.250 0.002 0.027 0.464 87 D N 3.939 124.341 120.400 0.002 0.000 2.232 87 D HA 0.024 4.665 4.640 0.002 0.000 0.220 87 D C 0.014 176.316 176.300 0.003 0.000 0.982 87 D CA 1.800 55.802 54.000 0.002 0.000 0.892 87 D CB 0.655 41.456 40.800 0.002 0.000 1.040 87 D HN 0.144 8.515 8.370 0.002 0.000 0.463 88 D N 0.507 120.909 120.400 0.003 0.000 2.344 88 D HA 0.057 4.699 4.640 0.003 0.000 0.253 88 D C -0.404 175.899 176.300 0.004 0.000 1.255 88 D CA 0.411 54.413 54.000 0.003 0.000 0.894 88 D CB 0.264 41.066 40.800 0.003 0.000 1.067 88 D HN -0.070 8.302 8.370 0.003 0.000 0.492 89 S N 3.563 119.265 115.700 0.004 0.000 2.573 89 S HA -0.064 4.408 4.470 0.005 0.000 0.277 89 S C 0.363 174.967 174.600 0.006 0.000 1.346 89 S CA 0.563 58.766 58.200 0.005 0.000 1.034 89 S CB 0.934 64.137 63.200 0.005 0.000 0.879 89 S HN 0.116 8.428 8.310 0.004 0.000 0.528 90 K N 6.234 126.638 120.400 0.007 0.000 2.127 90 K HA 0.005 4.330 4.320 0.009 0.000 0.261 90 K C 0.531 177.136 176.600 0.010 0.000 1.129 90 K CA -0.368 55.924 56.287 0.008 0.000 0.993 90 K CB -0.475 32.030 32.500 0.008 0.000 1.410 90 K HN 0.268 8.522 8.250 0.006 0.000 0.380 91 G N 3.179 111.985 108.800 0.010 0.000 3.056 91 G HA2 0.101 4.068 3.960 0.011 0.000 0.175 91 G HA3 0.101 4.068 3.960 0.011 0.000 0.175 91 G C -0.857 174.052 174.900 0.015 0.000 1.894 91 G CA -0.122 44.985 45.100 0.012 0.000 0.910 91 G HN -0.357 7.939 8.290 0.010 0.000 0.462 92 K N 1.999 122.409 120.400 0.017 0.000 2.404 92 K HA 0.209 4.543 4.320 0.024 0.000 0.257 92 K C -0.835 175.779 176.600 0.023 0.000 1.026 92 K CA -0.409 55.891 56.287 0.022 0.000 0.951 92 K CB -0.878 31.637 32.500 0.024 0.000 1.203 92 K HN 0.079 8.338 8.250 0.015 0.000 0.446 93 T N 4.068 118.638 114.554 0.026 0.000 2.888 93 T HA 0.210 4.573 4.350 0.021 0.000 0.283 93 T C 0.844 175.566 174.700 0.038 0.000 1.013 93 T CA -1.228 60.888 62.100 0.027 0.000 0.938 93 T CB 1.390 70.273 68.868 0.025 0.000 1.298 93 T HN 0.042 8.299 8.240 0.027 0.000 0.580 94 E N 0.894 121.115 120.200 0.036 0.000 2.267 94 E HA -0.298 4.076 4.350 0.039 0.000 0.197 94 E C 2.482 179.134 176.600 0.086 0.000 0.998 94 E CA 3.047 59.473 56.400 0.043 0.000 0.830 94 E CB -0.285 29.427 29.700 0.020 0.000 0.751 94 E HN 0.521 8.897 8.360 0.027 0.000 0.491 95 E N -1.370 118.881 120.200 0.085 0.000 2.204 95 E HA -0.289 4.162 4.350 0.168 0.000 0.195 95 E C 1.582 178.241 176.600 0.098 0.000 0.990 95 E CA 2.842 59.306 56.400 0.106 0.000 0.821 95 E CB -0.315 29.421 29.700 0.060 0.000 0.750 95 E HN 0.372 8.722 8.360 0.061 0.046 0.477 96 E N -0.493 119.754 120.200 0.078 0.000 2.204 96 E HA -0.254 4.129 4.350 0.055 0.000 0.194 96 E C 1.893 178.551 176.600 0.096 0.000 0.989 96 E CA 2.548 58.990 56.400 0.070 0.000 0.824 96 E CB -0.751 28.983 29.700 0.057 0.000 0.756 96 E HN -0.075 8.174 8.360 0.068 0.152 0.477 97 L N -0.973 120.329 121.223 0.132 0.000 2.127 97 L HA -0.354 4.088 4.340 0.170 0.000 0.211 97 L C 1.648 178.624 176.870 0.176 0.000 1.089 97 L CA 2.724 57.670 54.840 0.175 0.000 0.757 97 L CB -0.158 42.012 42.059 0.185 0.000 0.899 97 L HN -0.513 7.657 8.230 0.123 0.134 0.434 98 S N -1.687 114.150 115.700 0.228 0.000 2.382 98 S HA -0.412 4.159 4.470 0.168 0.000 0.228 98 S C 1.987 176.593 174.600 0.010 0.000 1.027 98 S CA 3.496 61.749 58.200 0.089 0.000 0.991 98 S CB -0.605 62.511 63.200 -0.139 0.000 0.823 98 S HN -0.488 7.830 8.310 0.233 0.131 0.469 99 D N 2.563 122.978 120.400 0.025 0.000 2.144 99 D HA -0.203 4.443 4.640 0.010 0.000 0.199 99 D C 2.118 178.435 176.300 0.029 0.000 0.984 99 D CA 2.794 56.808 54.000 0.023 0.000 0.834 99 D CB -0.154 40.665 40.800 0.032 0.000 0.955 99 D HN -0.470 7.820 8.370 0.045 0.107 0.465 100 L N -2.663 118.574 121.223 0.023 0.000 2.083 100 L HA -0.298 4.103 4.340 0.101 0.000 0.209 100 L C 2.277 179.063 176.870 -0.139 0.000 1.083 100 L CA 2.640 57.492 54.840 0.019 0.000 0.752 100 L CB -0.119 41.995 42.059 0.092 0.000 0.899 100 L HN -0.910 7.243 8.230 0.039 0.100 0.433 101 F N -0.671 118.962 119.950 -0.529 0.000 2.259 101 F HA -0.328 3.688 4.527 -0.852 0.000 0.298 101 F C 1.260 176.954 175.800 -0.177 0.000 1.088 101 F CA 3.203 60.829 58.000 -0.623 0.000 1.358 101 F CB 0.383 38.975 39.000 -0.680 0.000 1.040 101 F HN -0.766 7.313 8.300 -0.191 0.107 0.505 102 R N -1.101 119.419 120.500 0.034 0.000 2.070 102 R HA -0.359 4.007 4.340 0.043 0.000 0.233 102 R C 2.420 178.707 176.300 -0.022 0.000 1.137 102 R CA 2.561 58.671 56.100 0.016 0.000 0.945 102 R CB -0.802 29.513 30.300 0.024 0.000 0.845 102 R HN -0.291 7.897 8.270 0.054 0.115 0.430 103 M N -3.385 116.234 119.600 0.032 0.000 2.108 103 M HA -0.337 4.151 4.480 0.014 0.000 0.261 103 M C 1.521 177.848 176.300 0.045 0.000 1.066 103 M CA 3.345 58.676 55.300 0.052 0.000 1.107 103 M CB -0.362 32.301 32.600 0.106 0.000 1.356 103 M HN -0.796 7.522 8.290 0.047 0.000 0.406 104 F N -2.265 117.589 119.950 -0.160 0.000 2.161 104 F HA -0.259 4.217 4.527 -0.085 0.000 0.300 104 F C 0.521 176.183 175.800 -0.230 0.000 1.089 104 F CA 2.592 60.487 58.000 -0.174 0.000 1.282 104 F CB -0.122 38.757 39.000 -0.202 0.000 1.010 104 F HN -0.951 7.527 8.300 0.297 0.000 0.485 105 D N -3.207 117.097 120.400 -0.159 0.000 2.357 105 D HA -0.105 4.440 4.640 -0.160 0.000 0.242 105 D C -0.491 175.759 176.300 -0.083 0.000 1.153 105 D CA 1.104 55.003 54.000 -0.167 0.000 0.918 105 D CB 2.064 42.745 40.800 -0.198 0.000 1.181 105 D HN -0.823 7.312 8.370 -0.209 0.109 0.435 106 K N 1.912 122.279 120.400 -0.056 0.000 2.161 106 K HA -0.070 4.222 4.320 -0.047 0.000 0.205 106 K C 1.085 177.671 176.600 -0.025 0.000 1.035 106 K CA 1.583 57.846 56.287 -0.039 0.000 0.970 106 K CB 0.966 33.448 32.500 -0.031 0.000 0.866 106 K HN 0.351 8.572 8.250 -0.049 0.000 0.461 107 N N -2.517 116.174 118.700 -0.014 0.000 2.299 107 N HA -0.010 4.724 4.740 -0.009 0.000 0.187 107 N C -0.593 174.914 175.510 -0.005 0.000 1.099 107 N CA -0.722 52.325 53.050 -0.006 0.000 0.867 107 N CB 0.052 38.541 38.487 0.003 0.000 0.974 107 N HN -0.229 8.145 8.380 -0.010 0.000 0.477 108 A N -0.503 122.313 122.820 -0.007 0.000 2.648 108 A HA -0.317 4.011 4.320 0.013 0.000 0.297 108 A C -0.696 176.890 177.584 0.004 0.000 1.467 108 A CA 0.996 53.035 52.037 0.003 0.000 0.731 108 A CB -1.478 17.519 19.000 -0.005 0.000 1.085 108 A HN -0.442 7.812 8.150 -0.016 -0.113 0.437 109 D N -1.450 118.959 120.400 0.015 0.000 2.355 109 D HA -0.048 4.580 4.640 -0.020 0.000 0.206 109 D C 1.140 177.382 176.300 -0.097 0.000 1.010 109 D CA 0.113 54.106 54.000 -0.011 0.000 0.875 109 D CB 1.117 41.936 40.800 0.032 0.000 0.966 109 D HN -0.183 8.453 8.370 0.031 -0.248 0.512 110 G N -2.561 106.212 108.800 -0.045 0.000 2.421 110 G HA2 -0.257 3.666 3.960 -0.061 0.000 0.188 110 G HA3 -0.257 3.361 3.960 -0.569 0.000 0.188 110 G C -1.716 173.075 174.900 -0.181 0.000 1.001 110 G CA -0.111 44.848 45.100 -0.235 0.000 0.693 110 G HN -0.671 7.855 8.290 0.088 -0.183 0.479 111 Y N -0.862 119.638 120.300 0.333 0.000 2.570 111 Y HA 0.948 6.021 4.550 0.530 -0.205 0.345 111 Y C -1.409 174.620 175.900 0.214 0.000 1.014 111 Y CA -1.873 56.430 58.100 0.338 0.000 1.063 111 Y CB 3.872 42.438 38.460 0.176 0.000 1.272 111 Y HN 0.071 8.884 8.280 0.097 -0.474 0.477 112 I N -0.882 119.903 120.570 0.357 0.000 2.608 112 I HA 0.287 4.523 4.170 0.109 0.000 0.295 112 I C -1.807 174.395 176.117 0.141 0.000 1.049 112 I CA -1.185 60.209 61.300 0.156 0.000 1.063 112 I CB 3.839 41.872 38.000 0.054 0.000 1.248 112 I HN -0.080 8.408 8.210 0.464 0.000 0.424 113 D N 2.335 122.789 120.400 0.089 0.000 2.714 113 D HA 0.362 5.040 4.640 0.063 0.000 0.278 113 D C 0.560 176.884 176.300 0.041 0.000 1.102 113 D CA -1.758 52.279 54.000 0.061 0.000 1.108 113 D CB 2.476 43.307 40.800 0.051 0.000 1.444 113 D HN -0.233 8.181 8.370 0.072 0.000 0.568 114 L N -1.413 119.826 121.223 0.027 0.000 2.042 114 L HA -0.377 3.974 4.340 0.018 0.000 0.210 114 L C 1.961 178.837 176.870 0.009 0.000 1.076 114 L CA 4.124 58.973 54.840 0.016 0.000 0.749 114 L CB 0.161 42.226 42.059 0.010 0.000 0.893 114 L HN 0.396 8.641 8.230 0.024 0.000 0.432 115 E N -1.373 118.833 120.200 0.011 0.000 2.031 115 E HA -0.466 3.885 4.350 0.001 0.000 0.193 115 E C 2.153 178.754 176.600 0.000 0.000 0.994 115 E CA 3.363 59.767 56.400 0.005 0.000 0.800 115 E CB -0.138 29.567 29.700 0.009 0.000 0.752 115 E HN 0.145 8.689 8.360 0.015 -0.175 0.447 116 E N -0.663 119.542 120.200 0.008 0.000 2.153 116 E HA -0.303 4.043 4.350 -0.007 0.000 0.194 116 E C 2.664 179.250 176.600 -0.023 0.000 0.988 116 E CA 2.906 59.304 56.400 -0.002 0.000 0.811 116 E CB -0.126 29.582 29.700 0.013 0.000 0.746 116 E HN -0.601 8.057 8.360 0.019 -0.287 0.466 117 L N -1.083 120.132 121.223 -0.013 0.000 2.240 117 L HA -0.080 4.216 4.340 -0.074 0.000 0.211 117 L C 1.494 178.334 176.870 -0.051 0.000 1.106 117 L CA 1.956 56.773 54.840 -0.037 0.000 0.793 117 L CB 0.157 42.219 42.059 0.006 0.000 0.927 117 L HN 0.253 8.385 8.230 0.005 0.102 0.446 118 K N -0.378 120.005 120.400 -0.029 0.000 2.211 118 K HA -0.316 3.986 4.320 -0.030 0.000 0.203 118 K C 2.249 178.827 176.600 -0.037 0.000 1.050 118 K CA 3.317 59.587 56.287 -0.029 0.000 0.945 118 K CB -0.345 32.145 32.500 -0.016 0.000 0.732 118 K HN -0.028 8.009 8.250 -0.017 0.202 0.451 119 I N -1.442 119.104 120.570 -0.040 0.000 2.193 119 I HA -0.511 3.639 4.170 -0.033 0.000 0.240 119 I C 1.582 177.664 176.117 -0.059 0.000 1.084 119 I CA 3.631 64.907 61.300 -0.041 0.000 1.365 119 I CB 0.139 38.119 38.000 -0.035 0.000 1.064 119 I HN -0.654 7.508 8.210 -0.036 0.026 0.410 120 M N -1.607 117.942 119.600 -0.084 0.000 2.202 120 M HA -0.334 4.089 4.480 -0.095 0.000 0.262 120 M C 1.843 178.073 176.300 -0.115 0.000 1.063 120 M CA 3.359 58.589 55.300 -0.116 0.000 1.097 120 M CB -0.336 32.154 32.600 -0.183 0.000 1.382 120 M HN -0.885 7.355 8.290 -0.084 0.000 0.413 121 L N -2.346 118.815 121.223 -0.103 0.000 2.179 121 L HA -0.191 4.090 4.340 -0.098 0.000 0.208 121 L C 2.772 179.609 176.870 -0.055 0.000 1.096 121 L CA 3.160 57.950 54.840 -0.083 0.000 0.779 121 L CB -0.365 41.653 42.059 -0.068 0.000 0.922 121 L HN -0.537 7.609 8.230 -0.096 0.027 0.443 122 Q N -1.907 117.865 119.800 -0.047 0.000 2.170 122 Q HA -0.356 3.967 4.340 -0.029 0.000 0.203 122 Q C 1.180 177.160 176.000 -0.033 0.000 0.976 122 Q CA 2.379 58.162 55.803 -0.034 0.000 0.858 122 Q CB -0.281 28.440 28.738 -0.029 0.000 0.907 122 Q HN -0.712 7.420 8.270 -0.051 0.107 0.433 123 A N -3.255 119.540 122.820 -0.041 0.000 1.978 123 A HA -0.140 4.162 4.320 -0.030 0.000 0.220 123 A C 0.636 178.201 177.584 -0.032 0.000 1.170 123 A CA 1.276 53.291 52.037 -0.036 0.000 0.636 123 A CB -0.122 18.851 19.000 -0.044 0.000 0.810 123 A HN -0.571 7.524 8.150 -0.050 0.024 0.448 124 T N -3.101 111.432 114.554 -0.036 0.000 2.640 124 T HA -0.122 4.212 4.350 -0.027 0.000 0.316 124 T C 0.973 175.660 174.700 -0.020 0.000 1.036 124 T CA 0.091 62.174 62.100 -0.029 0.000 1.009 124 T CB 0.792 69.641 68.868 -0.032 0.000 1.017 124 T HN -0.714 7.370 8.240 -0.045 0.129 0.530 125 G N -1.563 107.228 108.800 -0.015 0.000 2.492 125 G HA2 0.006 3.959 3.960 -0.011 0.000 0.214 125 G HA3 0.006 3.961 3.960 -0.009 0.000 0.214 125 G C -0.621 174.273 174.900 -0.010 0.000 1.147 125 G CA -0.009 45.085 45.100 -0.011 0.000 0.809 125 G HN 0.065 8.346 8.290 -0.015 0.000 0.533 126 E N 0.638 120.832 120.200 -0.010 0.000 2.259 126 E HA 0.065 4.411 4.350 -0.007 0.000 0.281 126 E C -0.541 176.053 176.600 -0.010 0.000 1.027 126 E CA -0.367 56.028 56.400 -0.008 0.000 0.838 126 E CB 0.571 30.267 29.700 -0.006 0.000 1.066 126 E HN -0.354 7.999 8.360 -0.012 0.000 0.401 127 T N 1.298 115.847 114.554 -0.008 0.000 2.978 127 T HA -0.050 4.293 4.350 -0.012 0.000 0.278 127 T C -0.144 174.551 174.700 -0.008 0.000 0.945 127 T CA 0.136 62.231 62.100 -0.009 0.000 1.070 127 T CB -0.356 68.507 68.868 -0.007 0.000 0.948 127 T HN 0.143 8.379 8.240 -0.007 0.000 0.617 128 I N 6.494 127.058 120.570 -0.010 0.000 2.764 128 I HA 0.026 4.193 4.170 -0.005 0.000 0.294 128 I C 0.888 177.001 176.117 -0.007 0.000 1.045 128 I CA -1.889 59.406 61.300 -0.008 0.000 1.340 128 I CB 0.105 38.099 38.000 -0.011 0.000 1.436 128 I HN -0.299 7.903 8.210 -0.014 0.000 0.567 129 T N 0.869 115.421 114.554 -0.004 0.000 2.923 129 T HA 0.301 4.648 4.350 -0.005 0.000 0.281 129 T C 0.261 174.959 174.700 -0.002 0.000 0.995 129 T CA -2.210 59.888 62.100 -0.003 0.000 0.985 129 T CB 2.764 71.632 68.868 -0.001 0.000 1.114 129 T HN 0.120 8.359 8.240 -0.002 0.000 0.548 130 E N 0.495 120.694 120.200 -0.002 0.000 2.153 130 E HA -0.354 3.996 4.350 -0.001 0.000 0.194 130 E C 1.853 178.455 176.600 0.003 0.000 0.988 130 E CA 3.657 60.057 56.400 -0.000 0.000 0.811 130 E CB -0.154 29.546 29.700 -0.000 0.000 0.746 130 E HN 0.626 8.985 8.360 -0.002 0.000 0.466 131 D N -2.022 118.379 120.400 0.003 0.000 2.097 131 D HA -0.221 4.599 4.640 0.005 -0.177 0.197 131 D C 1.950 178.254 176.300 0.008 0.000 0.984 131 D CA 3.450 57.453 54.000 0.005 0.000 0.826 131 D CB -0.237 40.566 40.800 0.004 0.000 0.973 131 D HN 0.023 8.371 8.370 0.002 0.023 0.460 132 D N -1.386 119.018 120.400 0.008 0.000 2.144 132 D HA -0.199 4.450 4.640 0.015 0.000 0.199 132 D C 2.397 178.707 176.300 0.017 0.000 0.984 132 D CA 2.891 56.898 54.000 0.012 0.000 0.834 132 D CB 0.152 40.958 40.800 0.009 0.000 0.955 132 D HN -0.796 7.577 8.370 0.005 0.000 0.465 133 I N -0.461 120.116 120.570 0.012 0.000 2.546 133 I HA -0.436 3.747 4.170 0.022 0.000 0.255 133 I C 1.476 177.605 176.117 0.021 0.000 1.163 133 I CA 3.028 64.338 61.300 0.016 0.000 1.457 133 I CB -0.209 37.794 38.000 0.005 0.000 1.092 133 I HN -0.607 7.592 8.210 0.007 0.015 0.434 134 E N -1.024 119.184 120.200 0.013 0.000 2.209 134 E HA -0.508 3.846 4.350 0.007 0.000 0.196 134 E C 1.751 178.356 176.600 0.009 0.000 0.993 134 E CA 3.045 59.450 56.400 0.008 0.000 0.819 134 E CB -0.505 29.197 29.700 0.005 0.000 0.745 134 E HN -0.183 8.056 8.360 0.011 0.128 0.477 135 E N -0.189 120.023 120.200 0.020 0.000 2.058 135 E HA -0.323 4.040 4.350 0.021 0.000 0.194 135 E C 2.341 178.960 176.600 0.031 0.000 0.997 135 E CA 2.771 59.188 56.400 0.029 0.000 0.801 135 E CB -0.320 29.405 29.700 0.042 0.000 0.746 135 E HN -0.686 7.651 8.360 0.022 0.036 0.450 136 L N -1.680 119.572 121.223 0.048 0.000 2.131 136 L HA -0.282 4.212 4.340 0.091 -0.099 0.210 136 L C 2.084 178.910 176.870 -0.074 0.000 1.092 136 L CA 2.666 57.538 54.840 0.053 0.000 0.759 136 L CB 0.110 42.257 42.059 0.148 0.000 0.903 136 L HN -0.682 7.580 8.230 0.054 0.000 0.435 137 M N -3.082 116.493 119.600 -0.043 0.000 2.334 137 M HA -0.275 4.144 4.480 -0.102 0.000 0.266 137 M C 2.333 178.571 176.300 -0.103 0.000 1.082 137 M CA 2.632 57.888 55.300 -0.073 0.000 1.141 137 M CB -0.603 31.985 32.600 -0.020 0.000 1.380 137 M HN -0.797 7.367 8.290 -0.004 0.124 0.440 138 K N 0.358 120.718 120.400 -0.067 0.000 1.985 138 K HA -0.344 3.949 4.320 -0.045 0.000 0.210 138 K C 1.064 177.616 176.600 -0.080 0.000 1.047 138 K CA 3.317 59.573 56.287 -0.052 0.000 0.932 138 K CB 0.049 32.540 32.500 -0.016 0.000 0.716 138 K HN 0.299 8.329 8.250 -0.041 0.196 0.439 139 D N -5.130 115.221 120.400 -0.082 0.000 2.323 139 D HA -0.068 4.575 4.640 0.005 0.000 0.209 139 D C 1.351 177.395 176.300 -0.427 0.000 0.973 139 D CA 1.190 55.163 54.000 -0.045 0.000 0.874 139 D CB -0.087 40.827 40.800 0.190 0.000 0.930 139 D HN -0.593 7.745 8.370 -0.054 0.000 0.521 140 G N -2.030 106.297 108.800 -0.788 0.000 2.464 140 G HA2 -0.243 2.034 3.960 -2.806 0.000 0.217 140 G HA3 -0.243 3.232 3.960 -0.998 -0.114 0.217 140 G C -0.383 174.193 174.900 -0.540 0.000 1.138 140 G CA 0.269 44.601 45.100 -1.281 0.000 0.793 140 G HN -0.647 7.225 8.290 -0.477 0.132 0.539 141 D N -0.259 119.975 120.400 -0.276 0.000 2.198 141 D HA 0.198 4.968 4.640 -0.102 -0.191 0.245 141 D C -0.308 175.945 176.300 -0.079 0.000 1.079 141 D CA -0.980 52.944 54.000 -0.126 0.000 0.854 141 D CB 1.039 41.792 40.800 -0.078 0.000 1.148 141 D HN -0.682 7.508 8.370 -0.260 0.024 0.456 142 K N 3.573 123.948 120.400 -0.041 0.000 2.399 142 K HA 0.159 4.471 4.320 -0.013 0.000 0.196 142 K C 1.181 177.774 176.600 -0.011 0.000 1.117 142 K CA -0.357 55.921 56.287 -0.014 0.000 0.965 142 K CB 1.119 33.622 32.500 0.005 0.000 0.983 142 K HN 0.661 9.494 8.250 -0.034 -0.604 0.531 143 N N -1.677 117.015 118.700 -0.014 0.000 2.336 143 N HA 0.044 4.779 4.740 -0.010 0.000 0.189 143 N C -0.933 174.566 175.510 -0.019 0.000 1.113 143 N CA 0.663 53.705 53.050 -0.013 0.000 0.858 143 N CB 0.418 38.897 38.487 -0.013 0.000 0.970 143 N HN -0.526 8.239 8.380 -0.015 -0.394 0.471 144 N N -3.010 115.676 118.700 -0.023 0.000 2.747 144 N HA -0.273 4.451 4.740 -0.026 0.000 0.249 144 N C -0.877 174.617 175.510 -0.027 0.000 1.107 144 N CA 1.518 54.554 53.050 -0.024 0.000 0.707 144 N CB -1.355 37.121 38.487 -0.018 0.000 1.054 144 N HN 0.032 8.503 8.380 -0.025 -0.106 0.555 145 D N -2.860 117.520 120.400 -0.034 0.000 2.234 145 D HA -0.119 4.496 4.640 -0.042 0.000 0.205 145 D C 0.906 177.180 176.300 -0.045 0.000 0.962 145 D CA 0.809 54.782 54.000 -0.046 0.000 0.855 145 D CB 0.436 41.196 40.800 -0.066 0.000 0.951 145 D HN -0.455 8.130 8.370 -0.032 -0.234 0.500 146 G N 0.513 109.292 108.800 -0.035 0.000 2.352 146 G HA2 -0.272 3.675 3.960 -0.021 0.000 0.204 146 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.204 146 G C -1.518 173.374 174.900 -0.013 0.000 1.004 146 G CA -0.368 44.717 45.100 -0.025 0.000 0.648 146 G HN 0.456 9.110 8.290 -0.033 -0.384 0.491 147 R N -1.264 119.227 120.500 -0.014 0.000 2.950 147 R HA 0.593 5.034 4.340 0.051 -0.070 0.253 147 R C -1.863 174.483 176.300 0.077 0.000 1.168 147 R CA -1.807 54.315 56.100 0.036 0.000 1.014 147 R CB 3.922 34.244 30.300 0.037 0.000 1.228 147 R HN -0.654 7.750 8.270 -0.039 -0.157 0.487 148 I N -1.864 118.827 120.570 0.201 0.000 2.646 148 I HA 0.228 4.510 4.170 0.187 0.000 0.299 148 I C -1.611 174.829 176.117 0.537 0.000 1.036 148 I CA -1.418 60.060 61.300 0.297 0.000 1.074 148 I CB 3.415 41.601 38.000 0.310 0.000 1.258 148 I HN -0.069 8.285 8.210 0.239 0.000 0.430 149 D N 2.878 123.535 120.400 0.429 0.000 2.758 149 D HA 0.284 5.260 4.640 0.309 -0.151 0.279 149 D C -0.258 176.027 176.300 -0.026 0.000 1.111 149 D CA -1.765 52.406 54.000 0.286 0.000 1.109 149 D CB 2.578 43.623 40.800 0.409 0.000 1.428 149 D HN -0.352 8.204 8.370 0.310 0.000 0.586 150 Y N -0.304 119.734 120.300 -0.436 0.000 2.145 150 Y HA -0.385 3.837 4.550 -0.547 0.000 0.286 150 Y C 1.246 177.102 175.900 -0.074 0.000 1.145 150 Y CA 3.633 61.500 58.100 -0.388 0.000 1.148 150 Y CB 0.146 38.377 38.460 -0.381 0.000 0.981 150 Y HN 0.665 8.838 8.280 -0.179 0.000 0.507 151 D N -2.435 117.950 120.400 -0.025 0.000 2.104 151 D HA -0.337 4.209 4.640 -0.158 0.000 0.194 151 D C 2.535 178.825 176.300 -0.018 0.000 0.994 151 D CA 3.656 57.620 54.000 -0.060 0.000 0.830 151 D CB -0.633 40.174 40.800 0.011 0.000 0.959 151 D HN 0.070 8.643 8.370 0.066 -0.163 0.452 152 E N -0.365 119.870 120.200 0.058 0.000 2.047 152 E HA -0.270 4.110 4.350 0.048 0.000 0.191 152 E C 2.218 178.896 176.600 0.130 0.000 0.987 152 E CA 2.594 59.042 56.400 0.081 0.000 0.799 152 E CB 0.006 29.760 29.700 0.090 0.000 0.752 152 E HN -0.735 7.927 8.360 0.085 -0.251 0.449 153 F N 1.901 121.882 119.950 0.051 0.000 2.202 153 F HA -0.351 4.311 4.527 0.225 0.000 0.301 153 F C 1.916 177.732 175.800 0.027 0.000 1.082 153 F CA 3.595 61.667 58.000 0.119 0.000 1.313 153 F CB 0.211 39.324 39.000 0.187 0.000 1.024 153 F HN 0.443 8.814 8.300 0.301 0.110 0.495 154 L N -3.446 117.831 121.223 0.090 0.000 2.141 154 L HA -0.370 3.972 4.340 0.004 0.000 0.209 154 L C 1.915 178.764 176.870 -0.036 0.000 1.094 154 L CA 3.120 57.928 54.840 -0.054 0.000 0.763 154 L CB -1.178 40.724 42.059 -0.261 0.000 0.908 154 L HN 0.255 8.477 8.230 0.017 0.018 0.437 155 E N -1.972 118.223 120.200 -0.009 0.000 2.140 155 E HA -0.198 4.135 4.350 -0.028 0.000 0.191 155 E C 1.530 178.137 176.600 0.011 0.000 0.973 155 E CA 2.242 58.640 56.400 -0.004 0.000 0.829 155 E CB 0.257 29.964 29.700 0.012 0.000 0.781 155 E HN -0.652 7.581 8.360 0.013 0.134 0.466 156 F N -0.309 119.548 119.950 -0.155 0.000 2.216 156 F HA -0.245 4.192 4.527 -0.150 0.000 0.300 156 F C 0.446 176.099 175.800 -0.244 0.000 1.085 156 F CA 2.072 59.944 58.000 -0.214 0.000 1.326 156 F CB 0.687 39.500 39.000 -0.313 0.000 1.027 156 F HN 0.021 8.291 8.300 0.126 0.106 0.497 157 M N -3.717 115.687 119.600 -0.327 0.000 2.299 157 M HA -0.072 4.093 4.480 -0.524 0.000 0.264 157 M C 0.862 177.034 176.300 -0.213 0.000 1.095 157 M CA 1.588 56.683 55.300 -0.342 0.000 1.165 157 M CB 0.889 33.391 32.600 -0.165 0.000 1.349 157 M HN -0.686 7.478 8.290 -0.170 0.024 0.446 158 K N 1.032 121.355 120.400 -0.128 0.000 2.278 158 K HA -0.080 4.188 4.320 -0.087 0.000 0.237 158 K C -0.604 175.941 176.600 -0.091 0.000 1.229 158 K CA -0.318 55.915 56.287 -0.090 0.000 1.155 158 K CB -1.093 31.372 32.500 -0.058 0.000 1.590 158 K HN -0.695 7.494 8.250 -0.103 0.000 0.290 159 G N 2.677 111.406 108.800 -0.119 0.000 2.788 159 G HA2 -0.186 3.719 3.960 -0.092 0.000 0.301 159 G HA3 -0.186 3.733 3.960 -0.068 0.000 0.301 159 G C -0.478 174.351 174.900 -0.118 0.000 1.000 159 G CA -0.532 44.510 45.100 -0.098 0.000 1.267 159 G HN -0.147 8.011 8.290 -0.147 0.043 0.578 160 V N 1.953 121.760 119.914 -0.178 0.000 2.248 160 V HA -0.034 3.975 4.120 -0.184 0.000 0.309 160 V C -0.055 175.994 176.094 -0.075 0.000 1.722 160 V CA -0.387 61.794 62.300 -0.200 0.000 1.693 160 V CB -2.345 29.259 31.823 -0.365 0.000 1.470 160 V HN 0.274 8.354 8.190 -0.184 0.000 0.518 161 E N 0.000 120.180 120.200 -0.034 0.000 0.000 161 E HA 0.000 4.340 4.350 -0.017 0.000 0.000 161 E CA 0.000 56.394 56.400 -0.011 0.000 0.000 161 E CB 0.000 29.692 29.700 -0.013 0.000 0.000 161 E HN 0.000 8.260 8.360 -0.035 0.079 0.000