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 3oq9_1_I DATA FIRST_RESID 93 DATA SEQUENCE GEEDLCAAFN VICDNVGKDW RRLARQLKVS DTKIDSIEDR YPRNLTERVR DATA SEQUENCE ESLRIWKNTE KENATVAHLV GALRSCQMNL VADLVQEVQQ AR 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 93 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 93 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 93 G C 0.000 174.909 174.900 0.015 0.000 0.946 93 G CA 0.000 45.107 45.100 0.012 0.000 0.502 94 E N 0.807 121.019 120.200 0.019 0.000 2.060 94 E HA 0.075 4.413 4.350 -0.021 0.000 0.189 94 E C 2.033 178.648 176.600 0.025 0.000 0.974 94 E CA 1.007 57.428 56.400 0.035 0.000 0.808 94 E CB 0.139 29.863 29.700 0.039 0.000 0.768 94 E HN 0.559 8.919 8.360 -0.000 0.000 0.453 95 E N 0.968 121.173 120.200 0.010 0.000 2.285 95 E HA -0.111 4.226 4.350 -0.021 0.000 0.194 95 E C 1.383 177.964 176.600 -0.032 0.000 0.997 95 E CA 0.422 56.823 56.400 0.002 0.000 0.845 95 E CB 0.115 29.818 29.700 0.004 0.000 0.782 95 E HN 0.188 8.548 8.360 -0.000 0.000 0.491 96 D N 1.250 121.623 120.400 -0.045 0.000 2.084 96 D HA -0.125 4.502 4.640 -0.021 0.000 0.194 96 D C 2.103 178.305 176.300 -0.163 0.000 0.990 96 D CA 0.895 54.851 54.000 -0.074 0.000 0.826 96 D CB -0.151 40.617 40.800 -0.052 0.000 0.971 96 D HN 0.147 8.517 8.370 -0.000 0.000 0.453 97 L N 0.451 121.549 121.223 -0.209 0.000 2.127 97 L HA -0.198 4.129 4.340 -0.021 0.000 0.211 97 L C 2.749 179.154 176.870 -0.775 0.000 1.089 97 L CA 0.672 55.189 54.840 -0.538 0.000 0.757 97 L CB -0.402 41.457 42.059 -0.333 0.000 0.899 97 L HN 0.145 8.375 8.230 -0.000 0.000 0.434 98 C N -0.211 118.956 119.300 -0.221 0.000 2.436 98 C HA -0.162 4.285 4.460 -0.021 0.000 0.277 98 C C 3.167 178.144 174.990 -0.022 0.000 1.241 98 C CA 0.821 59.851 59.018 0.021 0.000 1.721 98 C CB -1.049 26.731 27.740 0.066 0.000 2.043 98 C HN 0.632 8.862 8.230 -0.000 0.000 0.472 99 A N 0.384 123.162 122.820 -0.070 0.000 1.933 99 A HA 0.047 4.354 4.320 -0.021 0.000 0.218 99 A C 2.326 179.867 177.584 -0.071 0.000 1.175 99 A CA 2.148 54.157 52.037 -0.048 0.000 0.628 99 A CB -0.823 18.148 19.000 -0.047 0.000 0.814 99 A HN 0.599 8.749 8.150 -0.000 0.000 0.444 100 A N -1.013 121.702 122.820 -0.175 0.000 1.898 100 A HA 0.084 4.391 4.320 -0.021 0.000 0.216 100 A C 1.860 179.402 177.584 -0.070 0.000 1.181 100 A CA 1.417 53.350 52.037 -0.172 0.000 0.620 100 A CB -0.696 18.136 19.000 -0.279 0.000 0.819 100 A HN 0.419 8.569 8.150 -0.000 0.000 0.442 101 F N 1.276 121.236 119.950 0.017 0.000 2.171 101 F HA -0.158 4.353 4.527 -0.027 0.000 0.300 101 F C 2.226 178.027 175.800 0.002 0.000 1.090 101 F CA 0.994 59.004 58.000 0.015 0.000 1.293 101 F CB -0.860 38.160 39.000 0.034 0.000 1.013 101 F HN 0.263 8.563 8.300 -0.000 0.000 0.486 102 N N 0.271 119.075 118.700 0.173 0.000 2.188 102 N HA -0.115 4.612 4.740 -0.021 0.000 0.184 102 N C 2.119 177.661 175.510 0.054 0.000 1.018 102 N CA 1.326 54.430 53.050 0.091 0.000 0.858 102 N CB -0.593 37.929 38.487 0.059 0.000 0.989 102 N HN 0.169 8.549 8.380 -0.000 0.000 0.426 103 V N 1.781 121.719 119.914 0.040 0.000 2.379 103 V HA -0.096 4.011 4.120 -0.021 0.000 0.245 103 V C 2.319 178.430 176.094 0.029 0.000 1.044 103 V CA 0.997 63.309 62.300 0.021 0.000 1.036 103 V CB -0.302 31.523 31.823 0.003 0.000 0.664 103 V HN 0.172 8.362 8.190 -0.000 0.000 0.453 104 I N -0.531 120.071 120.570 0.053 0.000 2.163 104 I HA -0.240 3.918 4.170 -0.021 0.000 0.240 104 I C 2.668 178.815 176.117 0.050 0.000 1.081 104 I CA 1.453 62.786 61.300 0.056 0.000 1.353 104 I CB -0.596 37.459 38.000 0.091 0.000 1.054 104 I HN 0.330 8.540 8.210 -0.000 0.000 0.407 105 C N 0.949 120.287 119.300 0.063 0.000 2.393 105 C HA -0.216 4.231 4.460 -0.021 0.000 0.276 105 C C 1.868 176.859 174.990 0.001 0.000 1.215 105 C CA 0.904 59.936 59.018 0.024 0.000 1.743 105 C CB -1.069 26.684 27.740 0.022 0.000 2.044 105 C HN 0.497 8.727 8.230 -0.000 0.000 0.464 106 D N 0.069 120.473 120.400 0.007 0.000 2.344 106 D HA 0.017 4.645 4.640 -0.021 0.000 0.242 106 D C 0.962 177.262 176.300 -0.000 0.000 1.159 106 D CA 0.617 54.614 54.000 -0.005 0.000 0.859 106 D CB -0.328 40.471 40.800 -0.003 0.000 0.925 106 D HN 0.577 8.947 8.370 -0.000 0.000 0.510 107 N N -1.129 117.575 118.700 0.007 0.000 1.952 107 N HA -0.047 4.681 4.740 -0.021 0.000 0.231 107 N C 1.235 176.756 175.510 0.017 0.000 1.378 107 N CA 0.111 53.166 53.050 0.009 0.000 0.828 107 N CB 0.443 38.935 38.487 0.009 0.000 1.097 107 N HN -0.167 8.213 8.380 -0.000 0.000 0.476 108 V N 0.201 120.131 119.914 0.027 0.000 2.251 108 V HA 0.281 4.388 4.120 -0.021 0.000 0.233 108 V C 1.896 178.026 176.094 0.061 0.000 1.041 108 V CA 1.721 64.051 62.300 0.050 0.000 1.000 108 V CB -1.256 30.616 31.823 0.081 0.000 0.643 108 V HN 0.498 8.688 8.190 -0.000 0.000 0.460 109 G N -0.532 108.304 108.800 0.060 0.000 2.514 109 G HA2 -0.332 3.615 3.960 -0.021 0.000 0.265 109 G HA3 -0.332 3.615 3.960 -0.021 0.000 0.265 109 G C 0.753 175.767 174.900 0.190 0.000 1.150 109 G CA 0.582 45.714 45.100 0.054 0.000 0.959 109 G HN 0.354 8.644 8.290 -0.000 0.000 0.556 110 K N 0.220 120.718 120.400 0.164 0.000 2.126 110 K HA -0.254 4.053 4.320 -0.021 0.000 0.224 110 K C 1.165 177.944 176.600 0.298 0.000 0.816 110 K CA 2.375 58.788 56.287 0.210 0.000 0.984 110 K CB -0.652 31.913 32.500 0.107 0.000 0.652 110 K HN 0.607 8.857 8.250 -0.000 0.000 0.702 111 D N 0.719 121.213 120.400 0.156 0.000 2.977 111 D HA -0.065 4.562 4.640 -0.021 0.000 0.241 111 D C 1.396 177.752 176.300 0.094 0.000 1.206 111 D CA 0.142 54.183 54.000 0.068 0.000 0.902 111 D CB -0.734 40.074 40.800 0.012 0.000 1.131 111 D HN 0.435 8.805 8.370 -0.000 0.000 0.447 112 W N 0.874 122.170 121.300 -0.007 0.000 2.353 112 W HA -0.139 4.507 4.660 -0.023 0.000 0.319 112 W C 1.534 178.047 176.519 -0.008 0.000 1.207 112 W CA 0.206 57.547 57.345 -0.008 0.000 1.291 112 W CB -1.159 28.301 29.460 0.001 0.000 1.159 112 W HN 0.019 8.199 8.180 -0.000 0.000 0.478 113 R N 0.645 120.576 120.500 -0.949 0.000 2.133 113 R HA -0.185 4.142 4.340 -0.021 0.000 0.247 113 R C 2.580 178.665 176.300 -0.358 0.000 1.151 113 R CA 2.360 57.941 56.100 -0.866 0.000 0.971 113 R CB -0.409 29.221 30.300 -1.117 0.000 0.866 113 R HN 0.268 8.538 8.270 -0.000 0.000 0.447 114 R N 0.158 120.506 120.500 -0.254 0.000 2.083 114 R HA -0.170 4.157 4.340 -0.021 0.000 0.237 114 R C 2.330 178.573 176.300 -0.096 0.000 1.137 114 R CA 1.384 57.400 56.100 -0.140 0.000 0.951 114 R CB -0.491 29.753 30.300 -0.093 0.000 0.851 114 R HN 0.126 8.396 8.270 -0.000 0.000 0.434 115 L N 0.808 121.992 121.223 -0.065 0.000 2.017 115 L HA -0.125 4.202 4.340 -0.021 0.000 0.208 115 L C 2.264 179.108 176.870 -0.043 0.000 1.073 115 L CA 2.026 56.840 54.840 -0.043 0.000 0.745 115 L CB -0.774 41.289 42.059 0.007 0.000 0.894 115 L HN 0.159 8.389 8.230 -0.000 0.000 0.432 116 A N -0.157 122.652 122.820 -0.019 0.000 1.873 116 A HA -0.286 4.021 4.320 -0.021 0.000 0.218 116 A C 2.410 179.993 177.584 -0.002 0.000 1.193 116 A CA 2.245 54.289 52.037 0.011 0.000 0.629 116 A CB -0.689 18.313 19.000 0.003 0.000 0.826 116 A HN 0.536 8.686 8.150 -0.000 0.000 0.447 117 R N -1.112 119.363 120.500 -0.042 0.000 2.091 117 R HA -0.154 4.173 4.340 -0.021 0.000 0.238 117 R C 2.345 178.645 176.300 0.000 0.000 1.136 117 R CA 1.433 57.519 56.100 -0.023 0.000 0.959 117 R CB -0.374 29.894 30.300 -0.052 0.000 0.856 117 R HN 0.546 8.816 8.270 -0.000 0.000 0.437 118 Q N 0.637 120.421 119.800 -0.026 0.000 2.170 118 Q HA -0.076 4.251 4.340 -0.021 0.000 0.203 118 Q C 1.858 177.857 176.000 -0.002 0.000 0.976 118 Q CA 1.120 56.905 55.803 -0.030 0.000 0.858 118 Q CB -0.073 28.616 28.738 -0.082 0.000 0.907 118 Q HN 0.408 8.678 8.270 -0.000 0.000 0.433 119 L N 0.744 121.963 121.223 -0.008 0.000 2.660 119 L HA 0.051 4.378 4.340 -0.021 0.000 0.238 119 L C 0.105 177.163 176.870 0.314 0.000 1.161 119 L CA 0.002 54.874 54.840 0.053 0.000 0.937 119 L CB -0.225 41.749 42.059 -0.142 0.000 1.122 119 L HN 0.130 8.360 8.230 -0.000 0.000 0.435 120 K N -0.163 120.355 120.400 0.196 0.000 3.148 120 K HA -0.157 4.150 4.320 -0.021 0.000 0.267 120 K C -0.541 176.156 176.600 0.162 0.000 0.996 120 K CA 0.049 56.438 56.287 0.171 0.000 0.737 120 K CB -1.564 31.055 32.500 0.199 0.000 1.308 120 K HN 0.090 8.340 8.250 -0.000 0.000 0.470 121 V N 2.241 122.235 119.914 0.133 0.000 2.333 121 V HA 0.083 4.190 4.120 -0.021 0.000 0.274 121 V C 0.783 176.915 176.094 0.064 0.000 1.028 121 V CA -0.352 62.018 62.300 0.117 0.000 0.851 121 V CB 1.366 33.266 31.823 0.129 0.000 1.000 121 V HN 0.483 8.673 8.190 -0.000 0.000 0.456 122 S N 3.027 118.759 115.700 0.054 0.000 2.554 122 S HA -0.031 4.426 4.470 -0.021 0.000 0.290 122 S C 0.752 175.364 174.600 0.020 0.000 1.309 122 S CA -0.213 58.005 58.200 0.030 0.000 1.047 122 S CB 0.526 63.741 63.200 0.026 0.000 0.828 122 S HN 0.720 9.030 8.310 -0.000 0.000 0.509 123 D N 1.748 122.150 120.400 0.003 0.000 2.269 123 D HA -0.065 4.562 4.640 -0.021 0.000 0.208 123 D C 2.173 178.474 176.300 0.002 0.000 0.963 123 D CA 1.612 55.606 54.000 -0.010 0.000 0.864 123 D CB -0.714 40.072 40.800 -0.024 0.000 0.936 123 D HN 0.911 9.281 8.370 -0.000 0.000 0.505 124 T N -0.493 114.065 114.554 0.006 0.000 2.778 124 T HA -0.178 4.160 4.350 -0.021 0.000 0.269 124 T C 1.815 176.523 174.700 0.013 0.000 1.050 124 T CA 1.062 63.166 62.100 0.008 0.000 1.137 124 T CB -0.062 68.811 68.868 0.008 0.000 0.860 124 T HN 0.160 8.400 8.240 -0.000 0.000 0.468 125 K N 0.739 121.153 120.400 0.022 0.000 2.078 125 K HA 0.319 4.626 4.320 -0.021 0.000 0.203 125 K C 2.381 179.009 176.600 0.047 0.000 1.043 125 K CA 0.839 57.145 56.287 0.033 0.000 0.960 125 K CB -0.263 32.264 32.500 0.044 0.000 0.761 125 K HN 0.258 8.508 8.250 -0.000 0.000 0.448 126 I N 2.157 122.757 120.570 0.049 0.000 2.300 126 I HA -0.336 3.821 4.170 -0.021 0.000 0.252 126 I C 2.177 178.338 176.117 0.074 0.000 1.119 126 I CA 1.201 62.540 61.300 0.064 0.000 1.384 126 I CB -0.409 37.578 38.000 -0.021 0.000 1.062 126 I HN 0.252 8.462 8.210 -0.000 0.000 0.426 127 D N 0.859 121.281 120.400 0.037 0.000 2.087 127 D HA -0.151 4.476 4.640 -0.021 0.000 0.192 127 D C 2.296 178.624 176.300 0.047 0.000 0.993 127 D CA 1.796 55.818 54.000 0.037 0.000 0.828 127 D CB -0.046 40.763 40.800 0.015 0.000 0.968 127 D HN 0.162 8.532 8.370 -0.000 0.000 0.448 128 S N 0.006 115.720 115.700 0.025 0.000 2.372 128 S HA -0.200 4.258 4.470 -0.021 0.000 0.227 128 S C 2.232 176.824 174.600 -0.014 0.000 1.044 128 S CA 1.103 59.300 58.200 -0.004 0.000 1.050 128 S CB -0.394 62.798 63.200 -0.014 0.000 0.901 128 S HN 0.368 8.678 8.310 -0.000 0.000 0.447 129 I N 1.335 121.929 120.570 0.040 0.000 2.286 129 I HA -0.182 3.976 4.170 -0.021 0.000 0.248 129 I C 2.575 178.734 176.117 0.071 0.000 1.115 129 I CA 1.201 62.530 61.300 0.048 0.000 1.392 129 I CB -0.438 37.671 38.000 0.182 0.000 1.065 129 I HN 0.356 8.566 8.210 -0.000 0.000 0.418 130 E N 0.651 120.958 120.200 0.179 0.000 2.077 130 E HA -0.272 4.066 4.350 -0.021 0.000 0.193 130 E C 1.626 178.262 176.600 0.061 0.000 0.989 130 E CA 1.680 58.202 56.400 0.203 0.000 0.800 130 E CB -0.100 29.744 29.700 0.240 0.000 0.746 130 E HN 0.483 8.843 8.360 -0.000 0.000 0.452 131 D N 0.583 120.993 120.400 0.017 0.000 2.095 131 D HA -0.179 4.449 4.640 -0.021 0.000 0.192 131 D C 1.977 178.216 176.300 -0.102 0.000 0.990 131 D CA 1.604 55.585 54.000 -0.031 0.000 0.836 131 D CB 0.119 40.896 40.800 -0.038 0.000 0.979 131 D HN -0.029 8.341 8.370 -0.000 0.000 0.447 132 R N -1.218 119.147 120.500 -0.225 0.000 2.113 132 R HA -0.183 4.144 4.340 -0.021 0.000 0.244 132 R C 0.611 176.621 176.300 -0.485 0.000 1.142 132 R CA 1.262 57.087 56.100 -0.458 0.000 0.953 132 R CB -0.493 29.350 30.300 -0.761 0.000 0.860 132 R HN 0.373 8.643 8.270 -0.000 0.000 0.438 133 Y N 0.574 120.856 120.300 -0.030 0.000 2.723 133 Y HA 0.253 4.790 4.550 -0.023 0.000 0.374 133 Y C -1.653 174.205 175.900 -0.070 0.000 1.062 133 Y CA -3.251 54.813 58.100 -0.058 0.000 1.321 133 Y CB 0.297 38.704 38.460 -0.090 0.000 1.405 133 Y HN 0.047 8.327 8.280 -0.000 0.000 0.583 134 P HA -0.177 4.243 4.420 -0.000 0.000 0.219 134 P C 1.070 178.383 177.300 0.022 0.000 1.146 134 P CA 1.400 64.521 63.100 0.034 0.000 0.808 134 P CB 0.560 32.277 31.700 0.028 0.000 0.779 135 R N -0.309 120.213 120.500 0.038 0.000 2.078 135 R HA 0.014 4.341 4.340 -0.021 0.000 0.224 135 R C 0.886 177.166 176.300 -0.033 0.000 1.149 135 R CA 0.864 56.968 56.100 0.007 0.000 0.916 135 R CB -0.576 29.732 30.300 0.013 0.000 0.821 135 R HN 0.224 8.494 8.270 -0.000 0.000 0.434 136 N N 1.422 120.089 118.700 -0.056 0.000 2.426 136 N HA 0.026 4.753 4.740 -0.021 0.000 0.275 136 N C 0.471 175.878 175.510 -0.172 0.000 1.019 136 N CA -0.121 52.862 53.050 -0.110 0.000 0.941 136 N CB 1.995 40.404 38.487 -0.130 0.000 1.123 136 N HN 0.032 8.412 8.380 -0.000 0.000 0.486 137 L N 3.417 124.523 121.223 -0.196 0.000 2.201 137 L HA -0.116 4.211 4.340 -0.021 0.000 0.212 137 L C 2.236 178.920 176.870 -0.309 0.000 1.105 137 L CA 1.808 56.453 54.840 -0.324 0.000 0.775 137 L CB -0.864 41.043 42.059 -0.255 0.000 0.913 137 L HN 0.724 8.954 8.230 -0.000 0.000 0.440 138 T N -3.696 110.739 114.554 -0.198 0.000 2.821 138 T HA -0.139 4.198 4.350 -0.021 0.000 0.267 138 T C 1.602 176.200 174.700 -0.171 0.000 1.046 138 T CA 1.272 63.279 62.100 -0.155 0.000 1.139 138 T CB -0.448 68.350 68.868 -0.115 0.000 0.871 138 T HN 0.507 8.747 8.240 -0.000 0.000 0.454 139 E N 1.478 121.549 120.200 -0.216 0.000 2.028 139 E HA -0.064 4.273 4.350 -0.021 0.000 0.190 139 E C 2.663 179.171 176.600 -0.154 0.000 0.984 139 E CA 0.671 56.908 56.400 -0.272 0.000 0.800 139 E CB -0.258 29.142 29.700 -0.499 0.000 0.758 139 E HN 0.515 8.875 8.360 -0.000 0.000 0.448 140 R N 0.911 121.337 120.500 -0.124 0.000 2.136 140 R HA -0.192 4.135 4.340 -0.021 0.000 0.242 140 R C 2.575 178.820 176.300 -0.091 0.000 1.131 140 R CA 1.827 57.860 56.100 -0.112 0.000 0.937 140 R CB -1.136 28.830 30.300 -0.556 0.000 0.863 140 R HN 0.062 8.332 8.270 -0.000 0.000 0.435 141 V N 1.030 120.841 119.914 -0.170 0.000 2.220 141 V HA -0.348 3.759 4.120 -0.021 0.000 0.250 141 V C 2.602 178.695 176.094 -0.002 0.000 1.056 141 V CA 2.349 64.644 62.300 -0.010 0.000 1.016 141 V CB -0.687 31.122 31.823 -0.024 0.000 0.639 141 V HN 0.393 8.583 8.190 -0.000 0.000 0.446 142 R N -0.070 120.396 120.500 -0.057 0.000 2.154 142 R HA -0.315 4.013 4.340 -0.021 0.000 0.236 142 R C 2.340 178.574 176.300 -0.109 0.000 1.121 142 R CA 2.604 58.639 56.100 -0.108 0.000 0.915 142 R CB -0.578 29.655 30.300 -0.112 0.000 0.856 142 R HN 0.546 8.816 8.270 -0.000 0.000 0.431 143 E N 0.333 120.514 120.200 -0.032 0.000 2.095 143 E HA -0.264 4.073 4.350 -0.021 0.000 0.212 143 E C 1.840 178.462 176.600 0.036 0.000 1.044 143 E CA 2.589 59.011 56.400 0.036 0.000 0.857 143 E CB -0.449 29.351 29.700 0.166 0.000 0.764 143 E HN 0.439 8.799 8.360 -0.000 0.000 0.462 144 S N 0.131 115.882 115.700 0.085 0.000 2.390 144 S HA -0.269 4.189 4.470 -0.021 0.000 0.234 144 S C 2.052 176.711 174.600 0.098 0.000 1.063 144 S CA 1.804 60.081 58.200 0.128 0.000 1.108 144 S CB -0.693 62.619 63.200 0.186 0.000 0.975 144 S HN 0.297 8.607 8.310 -0.000 0.000 0.442 145 L N 0.679 121.905 121.223 0.004 0.000 2.046 145 L HA -0.116 4.212 4.340 -0.021 0.000 0.208 145 L C 2.844 179.686 176.870 -0.047 0.000 1.077 145 L CA 1.349 56.164 54.840 -0.041 0.000 0.747 145 L CB -0.477 41.388 42.059 -0.323 0.000 0.896 145 L HN 0.246 8.476 8.230 -0.000 0.000 0.432 146 R N 0.654 121.042 120.500 -0.187 0.000 2.080 146 R HA -0.191 4.136 4.340 -0.021 0.000 0.236 146 R C 2.351 178.671 176.300 0.034 0.000 1.137 146 R CA 1.785 57.814 56.100 -0.118 0.000 0.943 146 R CB -0.331 29.912 30.300 -0.096 0.000 0.846 146 R HN 0.280 8.550 8.270 -0.000 0.000 0.431 147 I N -0.787 119.825 120.570 0.069 0.000 2.248 147 I HA -0.327 3.831 4.170 -0.021 0.000 0.248 147 I C 2.185 178.372 176.117 0.117 0.000 1.107 147 I CA 1.454 62.805 61.300 0.084 0.000 1.373 147 I CB -0.439 37.621 38.000 0.099 0.000 1.055 147 I HN 0.435 8.645 8.210 -0.000 0.000 0.418 148 W N 2.279 123.595 121.300 0.026 0.000 2.358 148 W HA -0.238 4.424 4.660 0.003 0.000 0.303 148 W C 2.597 179.167 176.519 0.083 0.000 1.208 148 W CA 1.706 59.090 57.345 0.066 0.000 1.274 148 W CB -0.092 29.427 29.460 0.099 0.000 1.138 148 W HN -0.071 8.109 8.180 -0.000 0.000 0.515 149 K N -0.018 120.456 120.400 0.124 0.000 2.211 149 K HA -0.154 4.154 4.320 -0.021 0.000 0.203 149 K C 1.523 178.042 176.600 -0.136 0.000 1.050 149 K CA 1.463 57.728 56.287 -0.037 0.000 0.945 149 K CB -0.350 32.288 32.500 0.229 0.000 0.732 149 K HN 0.120 8.370 8.250 -0.000 0.000 0.451 150 N N -0.053 118.598 118.700 -0.082 0.000 2.446 150 N HA -0.049 4.678 4.740 -0.021 0.000 0.179 150 N C 1.120 176.562 175.510 -0.114 0.000 1.054 150 N CA 0.958 53.964 53.050 -0.074 0.000 0.905 150 N CB 0.214 38.684 38.487 -0.028 0.000 0.973 150 N HN 0.179 8.559 8.380 -0.000 0.000 0.448 151 T N 0.600 115.047 114.554 -0.178 0.000 2.942 151 T HA 0.036 4.373 4.350 -0.021 0.000 0.265 151 T C 0.388 174.947 174.700 -0.234 0.000 1.062 151 T CA 0.894 62.884 62.100 -0.183 0.000 1.139 151 T CB 0.174 68.928 68.868 -0.190 0.000 0.883 151 T HN 0.243 8.483 8.240 -0.000 0.000 0.468 152 E N 0.707 120.692 120.200 -0.357 0.000 2.731 152 E HA 0.251 4.588 4.350 -0.021 0.000 0.248 152 E C 0.149 176.590 176.600 -0.266 0.000 1.084 152 E CA -0.242 55.965 56.400 -0.322 0.000 0.776 152 E CB 1.264 30.702 29.700 -0.437 0.000 1.404 152 E HN 0.206 8.566 8.360 -0.000 0.000 0.395 153 K N 1.239 121.545 120.400 -0.158 0.000 2.020 153 K HA -0.209 4.098 4.320 -0.021 0.000 0.212 153 K C 1.365 177.913 176.600 -0.087 0.000 1.050 153 K CA 1.547 57.774 56.287 -0.100 0.000 0.929 153 K CB 0.189 32.651 32.500 -0.063 0.000 0.714 153 K HN 0.361 8.611 8.250 -0.000 0.000 0.443 154 E N 0.207 120.357 120.200 -0.083 0.000 2.170 154 E HA -0.059 4.278 4.350 -0.021 0.000 0.191 154 E C 0.981 177.544 176.600 -0.062 0.000 0.981 154 E CA 0.697 57.062 56.400 -0.059 0.000 0.830 154 E CB 0.011 29.684 29.700 -0.045 0.000 0.775 154 E HN 0.331 8.691 8.360 -0.000 0.000 0.470 155 N N 0.458 119.095 118.700 -0.104 0.000 2.268 155 N HA 0.109 4.836 4.740 -0.021 0.000 0.204 155 N C -0.369 175.096 175.510 -0.076 0.000 1.124 155 N CA -0.160 52.839 53.050 -0.084 0.000 0.838 155 N CB 0.911 39.337 38.487 -0.101 0.000 0.994 155 N HN -0.015 8.365 8.380 -0.000 0.000 0.489 156 A N 1.403 124.139 122.820 -0.140 0.000 2.899 156 A HA 0.179 4.486 4.320 -0.021 0.000 0.287 156 A C 0.490 178.211 177.584 0.227 0.000 1.715 156 A CA -0.220 51.752 52.037 -0.108 0.000 1.393 156 A CB -1.007 17.881 19.000 -0.187 0.000 1.070 156 A HN 0.224 8.374 8.150 -0.000 0.000 0.587 157 T N -1.398 113.373 114.554 0.362 0.000 2.855 157 T HA 0.413 4.751 4.350 -0.021 0.000 0.281 157 T C 1.070 175.928 174.700 0.263 0.000 1.007 157 T CA -0.427 61.821 62.100 0.246 0.000 1.009 157 T CB 1.401 70.369 68.868 0.166 0.000 0.983 157 T HN 0.233 8.473 8.240 -0.000 0.000 0.455 158 V N 2.445 122.432 119.914 0.121 0.000 2.453 158 V HA -0.212 3.896 4.120 -0.021 0.000 0.252 158 V C 3.061 179.182 176.094 0.044 0.000 1.068 158 V CA 2.348 64.670 62.300 0.036 0.000 1.070 158 V CB -1.776 30.037 31.823 -0.017 0.000 0.664 158 V HN 1.102 9.292 8.190 -0.000 0.000 0.461 159 A N 0.049 122.919 122.820 0.084 0.000 1.863 159 A HA -0.392 3.916 4.320 -0.021 0.000 0.218 159 A C 2.143 179.787 177.584 0.099 0.000 1.233 159 A CA 2.763 54.850 52.037 0.083 0.000 0.655 159 A CB -1.115 17.949 19.000 0.107 0.000 0.839 159 A HN 0.684 8.834 8.150 -0.000 0.000 0.454 160 H N -0.167 118.945 119.070 0.070 0.000 2.387 160 H HA -0.049 4.497 4.556 -0.016 0.000 0.299 160 H C 1.800 177.078 175.328 -0.082 0.000 1.099 160 H CA 1.887 57.972 56.048 0.061 0.000 1.315 160 H CB -0.299 29.606 29.762 0.239 0.000 1.380 160 H HN 0.398 8.678 8.280 -0.000 0.000 0.513 161 L N -1.007 120.128 121.223 -0.148 0.000 2.017 161 L HA -0.178 4.149 4.340 -0.021 0.000 0.208 161 L C 2.488 179.223 176.870 -0.225 0.000 1.073 161 L CA 1.229 55.880 54.840 -0.316 0.000 0.745 161 L CB -0.510 41.416 42.059 -0.221 0.000 0.894 161 L HN 0.183 8.413 8.230 -0.000 0.000 0.432 162 V N 0.212 120.048 119.914 -0.130 0.000 2.407 162 V HA -0.201 3.907 4.120 -0.021 0.000 0.248 162 V C 2.638 178.662 176.094 -0.117 0.000 1.055 162 V CA 1.915 64.156 62.300 -0.098 0.000 1.049 162 V CB -1.343 30.448 31.823 -0.054 0.000 0.662 162 V HN 0.584 8.774 8.190 -0.000 0.000 0.455 163 G N -0.278 108.441 108.800 -0.135 0.000 2.442 163 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.219 163 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.219 163 G C 1.753 176.521 174.900 -0.220 0.000 1.141 163 G CA 1.105 46.117 45.100 -0.147 0.000 0.763 163 G HN 0.611 8.901 8.290 -0.000 0.000 0.554 164 A N 0.592 123.204 122.820 -0.347 0.000 1.873 164 A HA 0.125 4.433 4.320 -0.021 0.000 0.215 164 A C 2.443 179.916 177.584 -0.185 0.000 1.186 164 A CA 1.224 53.071 52.037 -0.318 0.000 0.616 164 A CB -0.408 18.336 19.000 -0.427 0.000 0.823 164 A HN 0.346 8.496 8.150 -0.000 0.000 0.442 165 L N -1.027 120.101 121.223 -0.159 0.000 2.042 165 L HA -0.208 4.119 4.340 -0.021 0.000 0.210 165 L C 2.786 179.612 176.870 -0.073 0.000 1.076 165 L CA 1.689 56.469 54.840 -0.099 0.000 0.749 165 L CB -0.474 41.536 42.059 -0.082 0.000 0.893 165 L HN 0.347 8.577 8.230 -0.000 0.000 0.432 166 R N -0.259 120.197 120.500 -0.074 0.000 2.189 166 R HA -0.058 4.269 4.340 -0.021 0.000 0.218 166 R C 2.403 178.675 176.300 -0.047 0.000 1.074 166 R CA 1.200 57.269 56.100 -0.051 0.000 0.991 166 R CB -0.234 30.040 30.300 -0.044 0.000 0.883 166 R HN 0.440 8.710 8.270 -0.000 0.000 0.457 167 S N -0.714 114.951 115.700 -0.059 0.000 2.489 167 S HA -0.061 4.396 4.470 -0.021 0.000 0.228 167 S C 1.690 176.266 174.600 -0.041 0.000 0.995 167 S CA 0.339 58.512 58.200 -0.046 0.000 0.934 167 S CB 0.014 63.182 63.200 -0.053 0.000 0.771 167 S HN 0.297 8.607 8.310 -0.000 0.000 0.522 168 C N 1.179 120.450 119.300 -0.047 0.000 2.906 168 C HA 0.410 4.857 4.460 -0.021 0.000 0.274 168 C C 1.060 176.032 174.990 -0.030 0.000 1.257 168 C CA -0.336 58.658 59.018 -0.040 0.000 1.695 168 C CB -1.468 26.244 27.740 -0.046 0.000 1.958 168 C HN 0.677 8.907 8.230 -0.000 0.000 0.619 169 Q N -1.468 118.315 119.800 -0.028 0.000 2.374 169 Q HA -0.189 4.138 4.340 -0.021 0.000 0.218 169 Q C 0.251 176.240 176.000 -0.018 0.000 0.691 169 Q CA 0.743 56.533 55.803 -0.021 0.000 1.340 169 Q CB -1.194 27.535 28.738 -0.016 0.000 1.498 169 Q HN 0.490 8.760 8.270 -0.000 0.000 0.739 170 M N 1.052 120.638 119.600 -0.022 0.000 3.742 170 M HA 0.087 4.555 4.480 -0.021 0.000 0.197 170 M C 1.164 177.451 176.300 -0.021 0.000 1.417 170 M CA 0.358 55.648 55.300 -0.017 0.000 1.653 170 M CB -0.833 31.756 32.600 -0.018 0.000 1.079 170 M HN 0.178 8.468 8.290 -0.000 0.000 0.558 171 N N 0.915 119.604 118.700 -0.018 0.000 2.025 171 N HA -0.166 4.561 4.740 -0.021 0.000 0.194 171 N C 1.606 177.107 175.510 -0.016 0.000 1.044 171 N CA 1.259 54.298 53.050 -0.018 0.000 0.851 171 N CB -0.028 38.450 38.487 -0.014 0.000 1.036 171 N HN 0.391 8.771 8.380 -0.000 0.000 0.422 172 L N 1.270 122.486 121.223 -0.011 0.000 2.137 172 L HA -0.159 4.168 4.340 -0.021 0.000 0.213 172 L C 2.102 178.966 176.870 -0.010 0.000 1.085 172 L CA 1.298 56.133 54.840 -0.009 0.000 0.760 172 L CB -0.354 41.702 42.059 -0.005 0.000 0.893 172 L HN -0.011 8.219 8.230 -0.000 0.000 0.434 173 V N -0.993 118.914 119.914 -0.011 0.000 2.488 173 V HA -0.112 3.996 4.120 -0.021 0.000 0.246 173 V C 2.644 178.726 176.094 -0.021 0.000 1.046 173 V CA 1.232 63.525 62.300 -0.012 0.000 1.053 173 V CB -1.115 30.703 31.823 -0.008 0.000 0.679 173 V HN 0.541 8.731 8.190 -0.000 0.000 0.458 174 A N -0.077 122.726 122.820 -0.028 0.000 1.898 174 A HA -0.218 4.090 4.320 -0.021 0.000 0.216 174 A C 2.010 179.577 177.584 -0.028 0.000 1.181 174 A CA 1.843 53.858 52.037 -0.037 0.000 0.620 174 A CB -0.569 18.405 19.000 -0.043 0.000 0.819 174 A HN 0.496 8.646 8.150 -0.000 0.000 0.442 175 D N 0.317 120.704 120.400 -0.022 0.000 2.120 175 D HA -0.173 4.454 4.640 -0.021 0.000 0.191 175 D C 2.008 178.298 176.300 -0.016 0.000 0.994 175 D CA 1.528 55.518 54.000 -0.017 0.000 0.838 175 D CB -0.529 40.264 40.800 -0.013 0.000 0.976 175 D HN 0.416 8.786 8.370 -0.000 0.000 0.447 176 L N 0.581 121.795 121.223 -0.015 0.000 2.051 176 L HA -0.204 4.124 4.340 -0.021 0.000 0.214 176 L C 2.645 179.504 176.870 -0.018 0.000 1.076 176 L CA 0.762 55.593 54.840 -0.014 0.000 0.758 176 L CB -0.539 41.513 42.059 -0.010 0.000 0.890 176 L HN -0.033 8.197 8.230 -0.000 0.000 0.433 177 V N -0.472 119.428 119.914 -0.023 0.000 2.490 177 V HA -0.301 3.806 4.120 -0.021 0.000 0.250 177 V C 2.442 178.516 176.094 -0.034 0.000 1.061 177 V CA 1.936 64.216 62.300 -0.033 0.000 1.064 177 V CB -0.505 31.292 31.823 -0.042 0.000 0.670 177 V HN 0.563 8.753 8.190 -0.000 0.000 0.461 178 Q N -0.054 119.730 119.800 -0.027 0.000 2.137 178 Q HA -0.167 4.160 4.340 -0.021 0.000 0.198 178 Q C 2.086 178.076 176.000 -0.018 0.000 0.960 178 Q CA 1.367 57.157 55.803 -0.022 0.000 0.847 178 Q CB 0.047 28.774 28.738 -0.018 0.000 0.915 178 Q HN 0.730 9.000 8.270 -0.000 0.000 0.448 179 E N -0.316 119.874 120.200 -0.016 0.000 2.285 179 E HA -0.078 4.260 4.350 -0.021 0.000 0.194 179 E C 1.870 178.461 176.600 -0.014 0.000 0.997 179 E CA 0.796 57.189 56.400 -0.013 0.000 0.845 179 E CB 0.396 30.089 29.700 -0.011 0.000 0.782 179 E HN 0.175 8.535 8.360 -0.000 0.000 0.491 180 V N 1.244 121.147 119.914 -0.018 0.000 2.878 180 V HA -0.126 3.981 4.120 -0.021 0.000 0.250 180 V C 2.029 178.109 176.094 -0.023 0.000 1.075 180 V CA 1.050 63.339 62.300 -0.020 0.000 1.096 180 V CB -0.041 31.769 31.823 -0.023 0.000 0.724 180 V HN 0.175 8.365 8.190 -0.000 0.000 0.467 181 Q N -0.257 119.527 119.800 -0.026 0.000 2.269 181 Q HA -0.057 4.270 4.340 -0.021 0.000 0.201 181 Q C 2.143 178.133 176.000 -0.017 0.000 0.946 181 Q CA 1.060 56.847 55.803 -0.026 0.000 0.877 181 Q CB 0.031 28.751 28.738 -0.029 0.000 0.963 181 Q HN 0.692 8.962 8.270 -0.000 0.000 0.472 182 Q N -0.328 119.464 119.800 -0.014 0.000 2.163 182 Q HA 0.102 4.429 4.340 -0.021 0.000 0.198 182 Q C 1.945 177.940 176.000 -0.009 0.000 0.954 182 Q CA 0.899 56.697 55.803 -0.009 0.000 0.851 182 Q CB 0.042 28.775 28.738 -0.008 0.000 0.928 182 Q HN 0.291 8.561 8.270 -0.000 0.000 0.459 183 A N 1.147 123.961 122.820 -0.010 0.000 1.969 183 A HA -0.099 4.208 4.320 -0.021 0.000 0.218 183 A C 1.457 179.036 177.584 -0.008 0.000 1.169 183 A CA 0.579 52.611 52.037 -0.008 0.000 0.635 183 A CB -0.165 18.830 19.000 -0.009 0.000 0.810 183 A HN 0.084 8.234 8.150 -0.000 0.000 0.445 184 R N 0.000 120.494 120.500 -0.011 0.000 2.786 184 R HA 0.000 4.327 4.340 -0.021 0.000 0.208 184 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 184 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 184 R HN 0.000 8.270 8.270 -0.000 0.000 0.535