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 2k2i_1_A DATA FIRST_RESID 94 DATA SEQUENCE TQKMSEKDTK EEILKAFKLF DDDETGKISF KNLKRVAKEL GENLTDEELQ DATA SEQUENCE EMIDEADRDG DGEVSEQEFL RIMKKTSLY 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 94 T HA 0.000 4.350 4.350 0.001 0.000 0.228 94 T C 0.000 174.700 174.700 0.001 0.000 1.109 94 T CA 0.000 62.100 62.100 0.001 0.000 1.349 94 T CB 0.000 68.869 68.868 0.001 0.000 0.612 95 Q N 3.548 123.348 119.800 0.000 0.000 2.314 95 Q HA 0.092 4.432 4.340 0.000 0.000 0.258 95 Q C -0.556 175.444 176.000 0.001 0.000 0.954 95 Q CA 0.339 56.142 55.803 0.000 0.000 0.890 95 Q CB 0.561 29.299 28.738 0.000 0.000 1.210 95 Q HN 0.297 8.567 8.270 0.000 0.000 0.410 96 K N 3.046 123.446 120.400 0.000 0.000 2.999 96 K HA 0.053 4.373 4.320 0.001 0.000 0.255 96 K C -0.737 175.863 176.600 0.001 0.000 1.659 96 K CA -0.228 56.059 56.287 0.001 0.000 1.029 96 K CB 0.529 33.030 32.500 0.001 0.000 2.182 96 K HN 0.300 8.550 8.250 0.000 0.000 0.396 97 M N 1.618 121.218 119.600 0.000 0.000 2.135 97 M HA 0.072 4.552 4.480 0.001 0.000 0.345 97 M C 0.413 176.713 176.300 -0.001 0.000 1.340 97 M CA -0.721 54.579 55.300 -0.000 0.000 1.162 97 M CB -0.363 32.236 32.600 -0.001 0.000 1.570 97 M HN -0.049 8.240 8.290 -0.000 0.000 0.454 98 S N 5.763 121.463 115.700 -0.000 0.000 2.501 98 S HA 0.063 4.532 4.470 -0.001 0.000 0.220 98 S C 0.164 174.763 174.600 -0.001 0.000 0.997 98 S CA 0.269 58.469 58.200 -0.001 0.000 0.919 98 S CB 0.642 63.842 63.200 0.000 0.000 0.778 98 S HN 0.478 8.788 8.310 0.001 0.000 0.523 99 E N 1.831 122.031 120.200 -0.000 0.000 2.342 99 E HA -0.002 4.348 4.350 0.001 0.000 0.257 99 E C -0.813 175.786 176.600 -0.002 0.000 1.150 99 E CA -0.051 56.349 56.400 0.000 0.000 0.926 99 E CB 0.693 30.395 29.700 0.003 0.000 1.074 99 E HN -0.309 8.013 8.360 0.001 0.038 0.449 100 K N -1.442 118.957 120.400 -0.002 0.000 2.374 100 K HA 0.114 4.430 4.320 -0.007 0.000 0.202 100 K C -0.394 176.204 176.600 -0.004 0.000 1.040 100 K CA 0.541 56.825 56.287 -0.005 0.000 1.085 100 K CB 0.593 33.090 32.500 -0.005 0.000 0.873 100 K HN 0.278 8.528 8.250 0.000 0.000 0.539 101 D N -1.024 119.377 120.400 0.001 0.000 2.336 101 D HA 0.176 4.820 4.640 0.006 0.000 0.228 101 D C 0.924 177.229 176.300 0.009 0.000 1.120 101 D CA 1.464 55.468 54.000 0.006 0.000 0.839 101 D CB -0.952 39.854 40.800 0.010 0.000 0.932 101 D HN 0.192 8.491 8.370 0.002 0.073 0.509 102 T N -1.410 113.144 114.554 0.000 0.000 2.867 102 T HA -0.363 3.989 4.350 0.004 0.000 0.268 102 T C 1.547 176.242 174.700 -0.008 0.000 1.057 102 T CA 2.922 65.019 62.100 -0.005 0.000 1.136 102 T CB -0.081 68.776 68.868 -0.019 0.000 0.874 102 T HN -0.149 7.991 8.240 -0.004 0.098 0.466 103 K N 1.012 121.406 120.400 -0.011 0.000 2.026 103 K HA -0.343 3.963 4.320 -0.024 0.000 0.208 103 K C 1.824 178.433 176.600 0.014 0.000 1.048 103 K CA 3.298 59.579 56.287 -0.011 0.000 0.929 103 K CB -0.382 32.108 32.500 -0.017 0.000 0.713 103 K HN -0.504 7.739 8.250 -0.012 0.000 0.439 104 E N -1.095 119.117 120.200 0.020 0.000 2.038 104 E HA -0.346 4.027 4.350 0.038 0.000 0.195 104 E C 1.855 178.491 176.600 0.061 0.000 1.000 104 E CA 3.154 59.576 56.400 0.037 0.000 0.803 104 E CB -0.729 28.988 29.700 0.028 0.000 0.750 104 E HN -0.112 8.183 8.360 0.013 0.072 0.448 105 E N -0.418 119.816 120.200 0.056 0.000 2.033 105 E HA -0.356 4.045 4.350 0.085 0.000 0.199 105 E C 2.501 179.179 176.600 0.130 0.000 1.011 105 E CA 3.092 59.540 56.400 0.079 0.000 0.815 105 E CB -0.073 29.660 29.700 0.055 0.000 0.755 105 E HN -0.247 8.027 8.360 0.038 0.109 0.451 106 I N -0.546 120.087 120.570 0.104 0.000 2.226 106 I HA -0.462 3.858 4.170 0.249 0.000 0.245 106 I C 2.186 178.490 176.117 0.313 0.000 1.100 106 I CA 3.736 65.135 61.300 0.166 0.000 1.374 106 I CB -0.079 37.899 38.000 -0.037 0.000 1.057 106 I HN 0.395 8.521 8.210 0.047 0.113 0.413 107 L N 1.096 122.426 121.223 0.179 0.000 2.017 107 L HA -0.325 4.113 4.340 0.163 0.000 0.208 107 L C 1.686 178.693 176.870 0.228 0.000 1.073 107 L CA 3.768 58.708 54.840 0.167 0.000 0.745 107 L CB -0.458 41.643 42.059 0.070 0.000 0.894 107 L HN 0.532 8.712 8.230 0.104 0.113 0.432 108 K N -1.559 118.950 120.400 0.182 0.000 2.155 108 K HA -0.250 4.163 4.320 0.155 0.000 0.203 108 K C 2.514 179.235 176.600 0.203 0.000 1.052 108 K CA 2.017 58.402 56.287 0.164 0.000 0.948 108 K CB -0.883 31.684 32.500 0.112 0.000 0.728 108 K HN 0.275 8.614 8.250 0.148 0.000 0.448 109 A N 0.355 123.333 122.820 0.264 0.000 1.865 109 A HA -0.240 4.246 4.320 0.275 0.000 0.217 109 A C 1.860 179.637 177.584 0.323 0.000 1.191 109 A CA 3.009 55.246 52.037 0.335 0.000 0.623 109 A CB -0.845 18.427 19.000 0.453 0.000 0.826 109 A HN 0.299 8.493 8.150 0.260 0.112 0.444 110 F N -0.623 119.398 119.950 0.118 0.000 2.087 110 F HA -0.500 3.686 4.527 -0.569 0.000 0.299 110 F C 1.534 177.338 175.800 0.006 0.000 1.100 110 F CA 3.831 61.754 58.000 -0.128 0.000 1.226 110 F CB 0.325 39.324 39.000 -0.002 0.000 0.983 110 F HN 0.353 8.871 8.300 0.555 0.114 0.479 111 K N -1.957 118.598 120.400 0.259 0.000 2.211 111 K HA -0.325 4.077 4.320 0.136 0.000 0.203 111 K C 1.442 178.086 176.600 0.073 0.000 1.050 111 K CA 2.735 59.115 56.287 0.154 0.000 0.945 111 K CB -0.243 32.356 32.500 0.165 0.000 0.732 111 K HN -0.412 8.043 8.250 0.342 0.000 0.451 112 L N -3.280 118.002 121.223 0.099 0.000 2.291 112 L HA -0.233 4.109 4.340 0.002 0.000 0.214 112 L C 1.679 178.527 176.870 -0.037 0.000 1.120 112 L CA 2.142 57.002 54.840 0.033 0.000 0.799 112 L CB -0.040 42.041 42.059 0.036 0.000 0.925 112 L HN -0.510 7.709 8.230 0.157 0.105 0.446 113 F N -1.535 118.271 119.950 -0.239 0.000 2.147 113 F HA -0.162 4.225 4.527 -0.233 0.000 0.291 113 F C 1.389 177.011 175.800 -0.298 0.000 1.093 113 F CA 1.358 59.172 58.000 -0.311 0.000 1.263 113 F CB 0.325 39.030 39.000 -0.493 0.000 1.036 113 F HN -0.709 7.650 8.300 0.288 0.114 0.481 114 D N -0.246 120.059 120.400 -0.158 0.000 2.545 114 D HA -0.074 4.478 4.640 -0.147 0.000 0.227 114 D C -0.006 176.268 176.300 -0.044 0.000 1.150 114 D CA -0.549 53.359 54.000 -0.152 0.000 1.046 114 D CB -1.481 39.191 40.800 -0.214 0.000 1.098 114 D HN -0.082 8.029 8.370 -0.248 0.110 0.502 115 D N 3.443 123.819 120.400 -0.040 0.000 2.149 115 D HA -0.237 4.393 4.640 -0.017 0.000 0.198 115 D C 0.850 177.146 176.300 -0.006 0.000 0.990 115 D CA 2.638 56.625 54.000 -0.022 0.000 0.839 115 D CB -0.075 40.708 40.800 -0.030 0.000 0.948 115 D HN 0.129 8.410 8.370 -0.054 0.056 0.460 116 D N -2.985 117.412 120.400 -0.005 0.000 2.317 116 D HA -0.051 4.592 4.640 0.006 0.000 0.211 116 D C -0.123 176.190 176.300 0.022 0.000 0.966 116 D CA 0.805 54.809 54.000 0.007 0.000 0.876 116 D CB 0.663 41.467 40.800 0.006 0.000 0.927 116 D HN -0.263 8.123 8.370 -0.017 -0.026 0.519 117 E N -3.890 116.330 120.200 0.033 0.000 2.513 117 E HA -0.322 4.075 4.350 0.080 0.000 0.257 117 E C -0.675 175.967 176.600 0.069 0.000 1.098 117 E CA 0.991 57.426 56.400 0.058 0.000 0.752 117 E CB -2.512 27.217 29.700 0.048 0.000 1.324 117 E HN -0.215 8.241 8.360 0.024 -0.082 0.403 118 T N -0.604 113.992 114.554 0.071 0.000 3.037 118 T HA -0.046 4.338 4.350 0.057 0.000 0.252 118 T C 1.055 175.819 174.700 0.107 0.000 1.073 118 T CA 0.763 62.904 62.100 0.069 0.000 1.091 118 T CB 0.944 69.840 68.868 0.047 0.000 0.935 118 T HN 0.165 8.936 8.240 0.060 -0.495 0.488 119 G N 1.162 110.075 108.800 0.189 0.000 2.141 119 G HA2 -0.369 3.845 3.960 0.388 0.000 0.231 119 G HA3 -0.369 3.685 3.960 0.156 0.000 0.231 119 G C -1.933 173.191 174.900 0.373 0.000 0.984 119 G CA 0.139 45.402 45.100 0.271 0.000 0.660 119 G HN 0.313 9.354 8.290 0.205 -0.628 0.525 120 K N -1.875 118.689 120.400 0.273 0.000 2.464 120 K HA 0.476 5.164 4.320 0.347 -0.160 0.253 120 K C -1.004 175.536 176.600 -0.100 0.000 0.933 120 K CA -2.150 54.248 56.287 0.185 0.000 0.801 120 K CB 3.233 35.787 32.500 0.091 0.000 1.271 120 K HN -0.963 7.444 8.250 0.167 -0.057 0.430 121 I N 4.900 125.326 120.570 -0.240 0.000 2.291 121 I HA 0.091 4.062 4.170 -0.332 0.000 0.292 121 I C -1.173 174.882 176.117 -0.104 0.000 1.064 121 I CA -0.195 60.903 61.300 -0.336 0.000 1.269 121 I CB -0.624 37.020 38.000 -0.594 0.000 1.418 121 I HN 1.116 9.172 8.210 -0.054 0.121 0.485 122 S N 8.394 124.073 115.700 -0.034 0.000 2.681 122 S HA 0.416 5.056 4.470 0.065 -0.130 0.270 122 S C 1.119 175.773 174.600 0.091 0.000 1.209 122 S CA -1.046 57.185 58.200 0.052 0.000 0.988 122 S CB 2.120 65.364 63.200 0.074 0.000 1.006 122 S HN 0.399 9.018 8.310 -0.050 -0.339 0.558 123 F N 3.503 123.452 119.950 -0.003 0.000 2.087 123 F HA -0.414 4.122 4.527 0.015 0.000 0.299 123 F C 1.311 177.113 175.800 0.004 0.000 1.100 123 F CA 4.831 62.836 58.000 0.007 0.000 1.226 123 F CB 0.238 39.241 39.000 0.006 0.000 0.983 123 F HN 1.058 10.007 8.300 0.284 -0.478 0.479 124 K N -1.688 118.873 120.400 0.269 0.000 2.032 124 K HA -0.473 3.945 4.320 0.164 0.000 0.209 124 K C 2.038 178.642 176.600 0.007 0.000 1.048 124 K CA 3.457 59.828 56.287 0.140 0.000 0.927 124 K CB -0.663 31.915 32.500 0.130 0.000 0.712 124 K HN 0.300 8.743 8.250 0.321 0.000 0.441 125 N N 0.369 119.071 118.700 0.003 0.000 2.120 125 N HA -0.307 4.405 4.740 -0.047 0.000 0.188 125 N C 2.349 177.845 175.510 -0.023 0.000 1.024 125 N CA 3.525 56.561 53.050 -0.023 0.000 0.852 125 N CB -0.271 38.203 38.487 -0.022 0.000 1.003 125 N HN -0.586 7.732 8.380 0.031 0.080 0.424 126 L N 0.701 121.929 121.223 0.007 0.000 1.989 126 L HA -0.373 4.105 4.340 0.230 0.000 0.211 126 L C 1.391 178.156 176.870 -0.176 0.000 1.071 126 L CA 3.162 58.000 54.840 -0.003 0.000 0.749 126 L CB -0.994 41.011 42.059 -0.090 0.000 0.890 126 L HN 0.552 8.670 8.230 -0.007 0.108 0.431 127 K N -1.554 118.686 120.400 -0.267 0.000 2.148 127 K HA -0.433 3.739 4.320 -0.246 0.000 0.204 127 K C 2.333 178.835 176.600 -0.164 0.000 1.050 127 K CA 3.569 59.708 56.287 -0.245 0.000 0.942 127 K CB -0.169 32.166 32.500 -0.276 0.000 0.724 127 K HN 0.412 8.356 8.250 -0.328 0.109 0.446 128 R N -0.662 119.752 120.500 -0.142 0.000 2.096 128 R HA -0.256 4.020 4.340 -0.107 0.000 0.235 128 R C 2.664 178.843 176.300 -0.202 0.000 1.127 128 R CA 2.735 58.754 56.100 -0.136 0.000 0.968 128 R CB -0.548 29.688 30.300 -0.106 0.000 0.861 128 R HN 0.001 8.089 8.270 -0.126 0.106 0.440 129 V N -0.070 119.656 119.914 -0.313 0.000 2.307 129 V HA -0.376 3.494 4.120 -0.417 0.000 0.245 129 V C 1.554 177.465 176.094 -0.305 0.000 1.045 129 V CA 3.792 65.818 62.300 -0.457 0.000 1.024 129 V CB -0.376 30.857 31.823 -0.984 0.000 0.651 129 V HN -0.033 7.896 8.190 -0.307 0.077 0.449 130 A N -0.962 121.719 122.820 -0.233 0.000 1.917 130 A HA -0.382 3.852 4.320 -0.143 0.000 0.219 130 A C 1.645 179.156 177.584 -0.123 0.000 1.182 130 A CA 3.532 55.476 52.037 -0.155 0.000 0.633 130 A CB -0.687 18.232 19.000 -0.135 0.000 0.819 130 A HN 0.189 8.195 8.150 -0.240 0.000 0.448 131 K N -4.792 115.537 120.400 -0.118 0.000 2.432 131 K HA -0.201 4.075 4.320 -0.073 0.000 0.196 131 K C 2.055 178.601 176.600 -0.091 0.000 1.038 131 K CA 2.245 58.479 56.287 -0.088 0.000 0.986 131 K CB -0.393 32.065 32.500 -0.071 0.000 0.782 131 K HN -0.094 8.077 8.250 -0.132 0.000 0.485 132 E N 0.900 121.027 120.200 -0.121 0.000 2.072 132 E HA -0.232 4.063 4.350 -0.091 0.000 0.190 132 E C 1.276 177.816 176.600 -0.099 0.000 0.982 132 E CA 2.315 58.646 56.400 -0.115 0.000 0.803 132 E CB 0.055 29.663 29.700 -0.153 0.000 0.755 132 E HN -0.579 7.532 8.360 -0.153 0.156 0.453 133 L N -3.217 117.940 121.223 -0.109 0.000 2.093 133 L HA -0.123 4.174 4.340 -0.071 0.000 0.208 133 L C 1.419 178.253 176.870 -0.061 0.000 1.085 133 L CA 1.322 56.114 54.840 -0.081 0.000 0.755 133 L CB 0.221 42.232 42.059 -0.080 0.000 0.904 133 L HN -0.248 7.898 8.230 -0.139 0.000 0.435 134 G N -2.191 106.571 108.800 -0.063 0.000 2.141 134 G HA2 -0.373 3.558 3.960 -0.050 0.000 0.195 134 G HA3 -0.373 3.563 3.960 -0.041 0.000 0.195 134 G C -0.922 173.953 174.900 -0.041 0.000 1.012 134 G CA -0.530 44.541 45.100 -0.048 0.000 0.696 134 G HN -0.208 7.868 8.290 -0.078 0.167 0.508 135 E N 0.667 120.839 120.200 -0.048 0.000 2.194 135 E HA 0.005 4.337 4.350 -0.030 0.000 0.284 135 E C -0.396 176.182 176.600 -0.038 0.000 1.035 135 E CA -1.034 55.342 56.400 -0.039 0.000 0.836 135 E CB 0.672 30.349 29.700 -0.039 0.000 1.070 135 E HN -0.178 8.146 8.360 -0.061 0.000 0.401 136 N N 5.474 124.157 118.700 -0.027 0.000 3.124 136 N HA -0.009 4.715 4.740 -0.026 0.000 0.284 136 N C -0.942 174.557 175.510 -0.019 0.000 1.209 136 N CA 0.038 53.075 53.050 -0.022 0.000 1.149 136 N CB -0.614 37.864 38.487 -0.015 0.000 1.434 136 N HN 0.292 8.659 8.380 -0.022 0.000 0.529 137 L N 1.550 122.756 121.223 -0.028 0.000 2.395 137 L HA 0.112 4.558 4.340 -0.015 -0.115 0.269 137 L C 1.705 178.569 176.870 -0.010 0.000 1.133 137 L CA -0.211 54.614 54.840 -0.024 0.000 0.812 137 L CB 0.680 42.711 42.059 -0.047 0.000 1.125 137 L HN -0.385 7.772 8.230 -0.039 0.049 0.452 138 T N -0.325 114.233 114.554 0.007 0.000 3.287 138 T HA 0.109 4.475 4.350 0.026 0.000 0.253 138 T C 0.272 175.007 174.700 0.058 0.000 0.975 138 T CA -0.624 61.492 62.100 0.027 0.000 0.912 138 T CB 0.008 68.892 68.868 0.026 0.000 1.071 138 T HN 0.766 9.613 8.240 0.005 -0.604 0.578 139 D N -0.931 119.512 120.400 0.072 0.000 3.177 139 D HA -0.568 4.166 4.640 0.158 0.000 0.179 139 D C 0.808 177.242 176.300 0.224 0.000 1.613 139 D CA 4.893 59.007 54.000 0.190 0.000 2.105 139 D CB -1.100 39.859 40.800 0.265 0.000 1.351 139 D HN -0.247 8.056 8.370 0.026 0.083 0.417 140 E N -1.089 119.194 120.200 0.138 0.000 2.110 140 E HA -0.370 4.072 4.350 0.153 0.000 0.193 140 E C 1.696 178.356 176.600 0.101 0.000 0.988 140 E CA 2.801 59.273 56.400 0.120 0.000 0.804 140 E CB -0.039 29.705 29.700 0.074 0.000 0.745 140 E HN 0.128 8.438 8.360 0.101 0.111 0.458 141 E N -0.596 119.640 120.200 0.060 0.000 2.274 141 E HA -0.171 4.377 4.350 0.047 -0.170 0.194 141 E C 2.006 178.615 176.600 0.015 0.000 0.996 141 E CA 2.509 58.931 56.400 0.037 0.000 0.840 141 E CB -1.006 28.705 29.700 0.018 0.000 0.772 141 E HN 0.314 8.703 8.360 0.047 0.000 0.491 142 L N 0.459 121.660 121.223 -0.036 0.000 2.046 142 L HA -0.233 4.006 4.340 -0.168 0.000 0.208 142 L C 2.460 179.334 176.870 0.007 0.000 1.077 142 L CA 2.477 57.202 54.840 -0.191 0.000 0.747 142 L CB -1.643 39.983 42.059 -0.722 0.000 0.896 142 L HN -0.229 7.899 8.230 -0.016 0.092 0.432 143 Q N -0.044 119.929 119.800 0.288 0.000 2.050 143 Q HA -0.443 4.183 4.340 0.476 0.000 0.202 143 Q C 2.243 178.343 176.000 0.168 0.000 0.980 143 Q CA 3.583 59.589 55.803 0.339 0.000 0.840 143 Q CB 0.009 28.915 28.738 0.280 0.000 0.898 143 Q HN 0.248 8.630 8.270 0.311 0.075 0.424 144 E N -0.351 119.916 120.200 0.112 0.000 2.049 144 E HA -0.406 3.989 4.350 0.075 0.000 0.198 144 E C 2.579 179.222 176.600 0.072 0.000 1.007 144 E CA 3.222 59.668 56.400 0.078 0.000 0.809 144 E CB -0.182 29.553 29.700 0.059 0.000 0.749 144 E HN 0.208 8.522 8.360 0.111 0.112 0.450 145 M N -1.100 118.537 119.600 0.062 0.000 2.108 145 M HA -0.403 4.115 4.480 0.063 0.000 0.261 145 M C 2.638 178.978 176.300 0.068 0.000 1.066 145 M CA 4.219 59.554 55.300 0.058 0.000 1.107 145 M CB 0.021 32.645 32.600 0.041 0.000 1.356 145 M HN 0.143 8.354 8.290 0.050 0.109 0.406 146 I N -2.387 118.233 120.570 0.084 0.000 2.286 146 I HA -0.368 3.847 4.170 0.074 0.000 0.245 146 I C 1.472 177.642 176.117 0.089 0.000 1.104 146 I CA 2.059 63.417 61.300 0.096 0.000 1.397 146 I CB -0.986 37.106 38.000 0.153 0.000 1.072 146 I HN -0.364 7.905 8.210 0.098 0.000 0.417 147 D N -2.072 118.382 120.400 0.090 0.000 2.117 147 D HA -0.251 4.429 4.640 0.066 0.000 0.197 147 D C 1.890 178.226 176.300 0.060 0.000 0.987 147 D CA 2.333 56.376 54.000 0.070 0.000 0.829 147 D CB 0.380 41.220 40.800 0.067 0.000 0.961 147 D HN 0.064 8.384 8.370 0.105 0.113 0.460 148 E N 0.068 120.305 120.200 0.062 0.000 2.049 148 E HA -0.265 4.116 4.350 0.053 0.000 0.198 148 E C 1.966 178.602 176.600 0.060 0.000 1.007 148 E CA 2.401 58.837 56.400 0.059 0.000 0.809 148 E CB 0.062 29.800 29.700 0.064 0.000 0.749 148 E HN 0.206 8.497 8.360 0.067 0.109 0.450 149 A N -1.167 121.695 122.820 0.069 0.000 3.033 149 A HA -0.095 4.269 4.320 0.073 0.000 0.250 149 A C -1.882 175.742 177.584 0.068 0.000 1.633 149 A CA -0.863 51.220 52.037 0.076 0.000 1.290 149 A CB -1.556 17.501 19.000 0.094 0.000 1.048 149 A HN -0.587 7.539 8.150 0.072 0.067 0.648 150 D N -2.513 117.920 120.400 0.055 0.000 4.370 150 D HA -0.310 4.353 4.640 0.038 0.000 0.238 150 D C -0.838 175.488 176.300 0.044 0.000 1.104 150 D CA 0.797 54.824 54.000 0.045 0.000 1.101 150 D CB 0.229 41.056 40.800 0.045 0.000 0.749 150 D HN -0.242 8.044 8.370 0.052 0.116 0.351 151 R N 2.413 122.936 120.500 0.038 0.000 2.334 151 R HA 0.100 4.461 4.340 0.035 0.000 0.216 151 R C 0.449 176.764 176.300 0.025 0.000 0.905 151 R CA -0.121 55.998 56.100 0.033 0.000 1.064 151 R CB -0.182 30.136 30.300 0.031 0.000 1.046 151 R HN 0.198 8.490 8.270 0.037 0.000 0.508 152 D N -2.618 117.796 120.400 0.023 0.000 2.183 152 D HA -0.019 4.630 4.640 0.015 0.000 0.205 152 D C 1.001 177.311 176.300 0.016 0.000 0.962 152 D CA 1.207 55.218 54.000 0.017 0.000 0.849 152 D CB 0.512 41.321 40.800 0.015 0.000 0.978 152 D HN -0.443 7.930 8.370 0.026 0.013 0.488 153 G N -2.349 106.462 108.800 0.019 0.000 2.754 153 G HA2 0.100 4.068 3.960 0.014 0.000 0.205 153 G HA3 0.100 4.069 3.960 0.016 0.000 0.205 153 G C 0.238 175.151 174.900 0.021 0.000 1.213 153 G CA 0.442 45.553 45.100 0.017 0.000 0.616 153 G HN -0.117 8.690 8.290 0.023 -0.503 0.900 154 D N 1.042 121.459 120.400 0.028 0.000 2.259 154 D HA 0.110 4.767 4.640 0.029 0.000 0.216 154 D C 1.608 177.930 176.300 0.036 0.000 0.961 154 D CA 0.974 54.995 54.000 0.034 0.000 0.878 154 D CB 2.311 43.137 40.800 0.044 0.000 1.009 154 D HN 0.191 9.068 8.370 0.030 -0.488 0.490 155 G N -0.214 108.609 108.800 0.038 0.000 2.611 155 G HA2 -0.349 3.631 3.960 0.034 0.000 0.208 155 G HA3 -0.349 3.630 3.960 0.032 0.000 0.208 155 G C -0.958 173.970 174.900 0.047 0.000 1.201 155 G CA 0.478 45.600 45.100 0.037 0.000 0.739 155 G HN -0.052 8.405 8.290 0.040 -0.143 0.528 156 E N 1.932 122.164 120.200 0.054 0.000 2.672 156 E HA 0.342 4.734 4.350 0.070 0.000 0.235 156 E C -1.407 175.235 176.600 0.070 0.000 0.906 156 E CA -1.903 54.535 56.400 0.064 0.000 0.973 156 E CB 2.645 32.383 29.700 0.063 0.000 1.478 156 E HN -0.711 7.609 8.360 0.051 0.071 0.430 157 V N 0.795 120.752 119.914 0.072 0.000 2.326 157 V HA 0.175 4.360 4.120 0.109 0.000 0.281 157 V C -0.624 175.591 176.094 0.202 0.000 1.015 157 V CA -0.605 61.758 62.300 0.105 0.000 0.823 157 V CB 0.280 32.136 31.823 0.054 0.000 1.009 157 V HN -0.091 8.129 8.190 0.050 0.000 0.436 158 S N 7.785 123.604 115.700 0.199 0.000 2.671 158 S HA 0.483 5.338 4.470 0.416 -0.135 0.272 158 S C 1.349 176.038 174.600 0.148 0.000 1.174 158 S CA -1.451 56.883 58.200 0.223 0.000 1.004 158 S CB 2.720 65.967 63.200 0.078 0.000 1.077 158 S HN 0.272 8.991 8.310 0.133 -0.329 0.553 159 E N 0.504 120.511 120.200 -0.323 0.000 2.150 159 E HA -0.332 3.751 4.350 -0.444 0.000 0.193 159 E C 1.917 178.452 176.600 -0.109 0.000 0.985 159 E CA 3.592 59.695 56.400 -0.494 0.000 0.814 159 E CB -0.829 28.386 29.700 -0.809 0.000 0.752 159 E HN 0.791 8.911 8.360 -0.400 0.000 0.466 160 Q N -1.232 118.524 119.800 -0.073 0.000 2.119 160 Q HA -0.282 4.029 4.340 -0.048 0.000 0.201 160 Q C 2.563 178.573 176.000 0.016 0.000 0.972 160 Q CA 2.786 58.571 55.803 -0.031 0.000 0.847 160 Q CB -0.616 28.104 28.738 -0.030 0.000 0.903 160 Q HN -0.404 7.812 8.270 -0.089 0.000 0.433 161 E N 0.849 121.089 120.200 0.066 0.000 2.072 161 E HA -0.247 4.138 4.350 0.058 0.000 0.191 161 E C 2.110 178.800 176.600 0.151 0.000 0.985 161 E CA 2.840 59.298 56.400 0.096 0.000 0.801 161 E CB -0.650 29.118 29.700 0.114 0.000 0.750 161 E HN -0.254 8.148 8.360 0.070 0.000 0.452 162 F N 1.484 121.452 119.950 0.030 0.000 2.134 162 F HA -0.247 4.281 4.527 0.001 0.000 0.299 162 F C 1.529 177.329 175.800 -0.000 0.000 1.097 162 F CA 2.588 60.605 58.000 0.027 0.000 1.264 162 F CB 0.067 39.151 39.000 0.140 0.000 1.001 162 F HN 0.096 8.600 8.300 0.338 0.000 0.479 163 L N -1.160 120.000 121.223 -0.104 0.000 2.012 163 L HA -0.603 3.568 4.340 -0.282 0.000 0.210 163 L C 2.094 178.886 176.870 -0.130 0.000 1.073 163 L CA 3.911 58.648 54.840 -0.172 0.000 0.748 163 L CB -0.567 41.432 42.059 -0.100 0.000 0.891 163 L HN 0.787 8.909 8.230 0.021 0.121 0.431 164 R N -2.115 118.349 120.500 -0.061 0.000 2.083 164 R HA -0.495 3.818 4.340 -0.046 0.000 0.237 164 R C 2.523 178.798 176.300 -0.041 0.000 1.137 164 R CA 3.663 59.740 56.100 -0.039 0.000 0.951 164 R CB -0.251 30.044 30.300 -0.009 0.000 0.851 164 R HN 0.260 8.396 8.270 -0.029 0.116 0.434 165 I N 0.373 120.924 120.570 -0.032 0.000 2.286 165 I HA -0.353 3.824 4.170 0.013 0.000 0.248 165 I C 1.517 177.586 176.117 -0.080 0.000 1.115 165 I CA 2.536 63.826 61.300 -0.016 0.000 1.392 165 I CB -0.210 37.828 38.000 0.063 0.000 1.065 165 I HN 0.347 8.444 8.210 -0.004 0.111 0.418 166 M N -1.852 117.617 119.600 -0.218 0.000 2.123 166 M HA -0.237 4.143 4.480 -0.168 0.000 0.263 166 M C 2.613 178.845 176.300 -0.113 0.000 1.069 166 M CA 2.010 57.176 55.300 -0.224 0.000 1.133 166 M CB -0.579 31.778 32.600 -0.405 0.000 1.356 166 M HN -0.025 8.077 8.290 -0.313 0.000 0.415 167 K N -1.141 119.199 120.400 -0.101 0.000 2.504 167 K HA -0.128 4.163 4.320 -0.049 0.000 0.195 167 K C 2.185 178.772 176.600 -0.022 0.000 1.036 167 K CA 0.976 57.229 56.287 -0.057 0.000 0.984 167 K CB -1.230 31.234 32.500 -0.060 0.000 0.788 167 K HN 0.564 8.619 8.250 -0.129 0.117 0.488 168 K N 0.657 121.054 120.400 -0.005 0.000 2.089 168 K HA -0.263 4.058 4.320 0.001 0.000 0.210 168 K C 1.020 177.702 176.600 0.136 0.000 1.048 168 K CA 2.874 59.188 56.287 0.046 0.000 0.926 168 K CB -0.036 32.511 32.500 0.078 0.000 0.714 168 K HN -0.381 7.815 8.250 -0.023 0.041 0.448 169 T N 2.644 117.264 114.554 0.110 0.000 3.185 169 T HA 0.002 4.479 4.350 0.213 0.000 0.287 169 T C -0.777 173.961 174.700 0.063 0.000 1.051 169 T CA 1.106 63.275 62.100 0.114 0.000 1.051 169 T CB -1.071 67.829 68.868 0.053 0.000 1.034 169 T HN -0.553 7.719 8.240 0.053 0.000 0.685 170 S N 7.369 123.114 115.700 0.074 0.000 2.438 170 S HA 0.111 4.593 4.470 0.020 0.000 0.227 170 S C -1.128 173.506 174.600 0.056 0.000 1.265 170 S CA -0.080 58.141 58.200 0.036 0.000 1.265 170 S CB 0.221 63.424 63.200 0.004 0.000 0.987 170 S HN -0.112 8.227 8.310 0.115 0.040 0.502 171 L N -0.822 120.445 121.223 0.074 0.000 3.118 171 L HA -0.287 4.087 4.340 0.057 0.000 0.641 171 L C -1.860 175.107 176.870 0.163 0.000 1.326 171 L CA 0.694 55.582 54.840 0.080 0.000 1.114 171 L CB -0.429 41.661 42.059 0.051 0.000 1.845 171 L HN -0.288 7.912 8.230 0.068 0.071 0.861 172 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 172 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 172 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 172 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 172 Y HN 0.000 8.358 8.280 0.130 0.000 0.758