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 1h3z_1_A DATA FIRST_RESID 118 DATA SEQUENCE SERVNYKPGM RVLTKMSGFP WWPSMVVTES KMTSVARKSK PKRAGTFYPV DATA SEQUENCE IFFPNKEYLW TGSDSLTPLT SEAISQFLEK PKPKTASLIK AYKMAQSTPD DATA SEQUENCE LDSLSVPS 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 118 S HA 0.000 4.471 4.470 0.001 0.000 0.327 118 S C 0.000 174.614 174.600 0.023 0.000 1.055 118 S CA 0.000 58.205 58.200 0.009 0.000 1.107 118 S CB 0.000 63.206 63.200 0.010 0.000 0.593 119 E N 1.792 122.001 120.200 0.015 0.000 2.468 119 E HA -0.104 4.262 4.350 0.027 0.000 0.263 119 E C -0.614 176.000 176.600 0.024 0.000 1.192 119 E CA -0.070 56.341 56.400 0.019 0.000 1.016 119 E CB 0.511 30.215 29.700 0.006 0.000 0.980 119 E HN -0.292 8.072 8.360 0.007 0.000 0.467 120 R N -0.060 120.458 120.500 0.030 0.000 2.740 120 R HA -0.201 4.193 4.340 0.090 0.000 0.263 120 R C -0.329 175.954 176.300 -0.029 0.000 0.997 120 R CA 0.848 56.973 56.100 0.041 0.000 1.108 120 R CB 0.071 30.395 30.300 0.040 0.000 0.969 120 R HN 0.128 8.415 8.270 0.028 0.000 0.431 121 V N -1.313 118.535 119.914 -0.111 0.000 2.715 121 V HA 0.103 4.077 4.120 -0.244 0.000 0.310 121 V C -0.346 175.391 176.094 -0.595 0.000 1.054 121 V CA -1.407 60.656 62.300 -0.394 0.000 0.928 121 V CB 1.844 33.319 31.823 -0.581 0.000 1.007 121 V HN 0.004 8.195 8.190 0.002 0.000 0.437 122 N N 3.017 121.456 118.700 -0.436 0.000 2.415 122 N HA -0.003 4.646 4.740 -0.152 0.000 0.246 122 N C -0.948 174.347 175.510 -0.359 0.000 1.078 122 N CA -0.163 52.718 53.050 -0.281 0.000 0.942 122 N CB 0.077 38.482 38.487 -0.137 0.000 1.140 122 N HN 0.162 8.343 8.380 -0.332 0.000 0.501 123 Y N 5.256 125.574 120.300 0.031 0.000 2.313 123 Y HA -0.020 4.536 4.550 0.010 0.000 0.332 123 Y C 0.095 175.927 175.900 -0.113 0.000 1.071 123 Y CA -0.292 57.795 58.100 -0.021 0.000 1.169 123 Y CB 0.921 39.400 38.460 0.032 0.000 1.192 123 Y HN -0.144 8.132 8.280 -0.006 0.000 0.487 124 K N 3.608 124.055 120.400 0.079 0.000 2.185 124 K HA 0.432 4.729 4.320 -0.038 0.000 0.240 124 K C -2.334 174.267 176.600 0.002 0.000 0.983 124 K CA -3.476 52.813 56.287 0.003 0.000 0.873 124 K CB 1.615 34.120 32.500 0.007 0.000 1.118 124 K HN -0.204 8.125 8.250 0.131 0.000 0.441 125 P HA -0.014 4.545 4.420 -0.031 -0.158 0.270 125 P C 0.255 177.559 177.300 0.007 0.000 1.242 125 P CA -0.036 63.053 63.100 -0.018 0.000 0.768 125 P CB -0.268 31.418 31.700 -0.023 0.000 0.820 126 G N 4.904 113.715 108.800 0.019 0.000 2.184 126 G HA2 -0.339 3.640 3.960 0.031 0.000 0.206 126 G HA3 -0.339 3.716 3.960 0.047 -0.066 0.206 126 G C -0.805 174.124 174.900 0.047 0.000 0.995 126 G CA -0.180 44.942 45.100 0.036 0.000 0.651 126 G HN 0.880 9.070 8.290 0.012 0.107 0.511 127 M N 1.885 121.517 119.600 0.053 0.000 2.180 127 M HA 0.069 4.585 4.480 0.060 0.000 0.358 127 M C -1.088 175.254 176.300 0.071 0.000 1.233 127 M CA 0.081 55.425 55.300 0.073 0.000 1.114 127 M CB 1.796 34.466 32.600 0.116 0.000 1.594 127 M HN -0.502 7.756 8.290 0.045 0.060 0.467 128 R N 3.167 123.702 120.500 0.059 0.000 2.296 128 R HA -0.096 4.283 4.340 0.065 0.000 0.323 128 R C -0.860 175.457 176.300 0.028 0.000 1.067 128 R CA 0.625 56.748 56.100 0.039 0.000 0.946 128 R CB -0.519 29.778 30.300 -0.004 0.000 0.991 128 R HN 0.484 8.784 8.270 0.050 0.000 0.448 129 V N -1.092 118.812 119.914 -0.015 0.000 3.155 129 V HA 0.639 4.932 4.120 0.020 -0.161 0.313 129 V C -2.435 173.626 176.094 -0.056 0.000 1.162 129 V CA -3.286 58.987 62.300 -0.046 0.000 1.048 129 V CB 3.653 35.343 31.823 -0.222 0.000 1.092 129 V HN 0.847 8.911 8.190 -0.025 0.111 0.447 130 L N 0.372 121.620 121.223 0.041 0.000 2.313 130 L HA 0.687 5.227 4.340 0.007 -0.196 0.283 130 L C -0.795 176.302 176.870 0.378 0.000 1.013 130 L CA -1.626 53.322 54.840 0.181 0.000 0.816 130 L CB 2.815 45.038 42.059 0.273 0.000 1.236 130 L HN 0.962 9.108 8.230 0.061 0.121 0.419 131 T N 2.741 117.371 114.554 0.127 0.000 2.788 131 T HA 0.630 5.173 4.350 0.004 -0.190 0.296 131 T C 0.238 174.894 174.700 -0.073 0.000 1.009 131 T CA -2.378 59.745 62.100 0.039 0.000 0.949 131 T CB 0.442 69.370 68.868 0.099 0.000 0.946 131 T HN 1.073 9.179 8.240 -0.045 0.108 0.453 132 K N 5.281 125.264 120.400 -0.695 0.000 2.205 132 K HA 0.120 4.228 4.320 -0.353 0.000 0.279 132 K C -1.236 175.208 176.600 -0.261 0.000 1.027 132 K CA -1.020 54.830 56.287 -0.728 0.000 0.932 132 K CB 1.431 32.829 32.500 -1.836 0.000 1.032 132 K HN 0.339 7.889 8.250 -1.167 0.000 0.466 133 M N 3.117 122.724 119.600 0.011 0.000 2.761 133 M HA 0.304 4.795 4.480 0.018 0.000 0.305 133 M C -1.323 175.040 176.300 0.106 0.000 1.235 133 M CA -1.585 53.776 55.300 0.102 0.000 0.850 133 M CB 3.783 36.525 32.600 0.238 0.000 1.744 133 M HN 0.208 8.577 8.290 0.131 0.000 0.480 134 S N 1.724 117.454 115.700 0.049 0.000 2.546 134 S HA -0.147 4.308 4.470 -0.025 0.000 0.290 134 S C 0.802 175.322 174.600 -0.134 0.000 1.262 134 S CA 2.615 60.797 58.200 -0.029 0.000 1.083 134 S CB -0.195 62.980 63.200 -0.042 0.000 0.859 134 S HN 0.423 8.764 8.310 0.052 0.000 0.495 135 G N 4.025 112.753 108.800 -0.120 0.000 2.166 135 G HA2 -0.325 3.430 3.960 -0.342 0.000 0.260 135 G HA3 -0.325 3.569 3.960 -0.109 0.000 0.260 135 G C -1.666 173.081 174.900 -0.255 0.000 0.986 135 G CA 0.502 45.470 45.100 -0.219 0.000 0.683 135 G HN 0.569 8.826 8.290 -0.055 0.000 0.527 136 F N 1.386 121.372 119.950 0.060 0.000 2.518 136 F HA 0.413 5.072 4.527 0.219 0.000 0.323 136 F C -1.888 174.029 175.800 0.195 0.000 1.129 136 F CA -3.766 54.325 58.000 0.153 0.000 0.920 136 F CB 1.880 40.921 39.000 0.069 0.000 1.160 136 F HN -0.021 8.174 8.300 0.108 0.170 0.440 137 P HA -0.098 4.524 4.420 0.337 0.000 0.272 137 P C -0.905 176.645 177.300 0.417 0.000 1.230 137 P CA -0.861 62.489 63.100 0.415 0.000 0.788 137 P CB 0.619 32.542 31.700 0.373 0.000 0.949 138 W N -0.484 120.951 121.300 0.224 0.000 2.476 138 W HA -0.309 4.588 4.660 0.203 -0.115 0.338 138 W C -0.533 176.053 176.519 0.111 0.000 1.328 138 W CA 1.198 58.646 57.345 0.170 0.000 1.300 138 W CB -0.369 29.149 29.460 0.098 0.000 1.252 138 W HN 0.046 8.639 8.180 0.688 0.000 0.568 139 W N 6.436 127.748 121.300 0.020 0.000 2.496 139 W HA 0.283 4.815 4.660 -0.215 0.000 0.327 139 W C -2.104 174.108 176.519 -0.511 0.000 1.086 139 W CA -3.463 53.733 57.345 -0.248 0.000 1.222 139 W CB 3.088 32.434 29.460 -0.191 0.000 1.304 139 W HN 0.361 8.604 8.180 0.334 0.138 0.547 140 P HA 0.099 4.222 4.420 -0.494 0.000 0.269 140 P C -1.848 175.270 177.300 -0.303 0.000 1.263 140 P CA 0.279 62.995 63.100 -0.641 0.000 0.813 140 P CB -1.092 29.889 31.700 -1.198 0.000 0.868 141 S N 2.988 118.485 115.700 -0.339 0.000 2.541 141 S HA 0.960 5.412 4.470 -0.365 -0.200 0.280 141 S C -1.277 173.246 174.600 -0.128 0.000 1.112 141 S CA -1.777 56.175 58.200 -0.413 0.000 0.925 141 S CB 4.077 66.653 63.200 -1.040 0.000 1.067 141 S HN 0.845 8.881 8.310 -0.287 0.102 0.479 142 M N 3.962 123.541 119.600 -0.035 0.000 2.423 142 M HA 0.638 5.352 4.480 0.023 -0.220 0.335 142 M C -1.662 174.617 176.300 -0.035 0.000 1.177 142 M CA -1.073 54.243 55.300 0.026 0.000 1.038 142 M CB 3.892 36.585 32.600 0.154 0.000 1.641 142 M HN 0.395 8.601 8.290 -0.139 0.000 0.455 143 V N 6.548 126.446 119.914 -0.027 0.000 2.446 143 V HA -0.073 4.010 4.120 -0.062 0.000 0.276 143 V C -0.594 175.470 176.094 -0.051 0.000 1.030 143 V CA 0.464 62.734 62.300 -0.049 0.000 1.033 143 V CB -2.007 29.794 31.823 -0.036 0.000 0.993 143 V HN 0.241 8.428 8.190 -0.004 0.000 0.477 144 V N 3.131 122.998 119.914 -0.079 0.000 3.285 144 V HA 0.395 4.493 4.120 -0.036 0.000 0.302 144 V C -1.799 174.233 176.094 -0.104 0.000 1.247 144 V CA -3.122 59.139 62.300 -0.065 0.000 1.035 144 V CB 2.551 34.357 31.823 -0.029 0.000 1.223 144 V HN 0.801 8.813 8.190 -0.109 0.113 0.475 145 T N -6.207 108.298 114.554 -0.081 0.000 2.906 145 T HA 0.246 4.558 4.350 -0.063 0.000 0.295 145 T C 0.966 175.641 174.700 -0.041 0.000 1.061 145 T CA -2.382 59.685 62.100 -0.055 0.000 1.000 145 T CB 3.240 72.098 68.868 -0.017 0.000 1.103 145 T HN -0.060 8.144 8.240 -0.061 0.000 0.486 146 E N 3.946 124.180 120.200 0.056 0.000 2.284 146 E HA -0.352 4.065 4.350 0.111 0.000 0.200 146 E C 1.877 178.481 176.600 0.007 0.000 1.008 146 E CA 3.706 60.167 56.400 0.101 0.000 0.829 146 E CB -0.634 29.194 29.700 0.213 0.000 0.744 146 E HN 0.555 8.989 8.360 0.123 0.000 0.491 147 S N -1.338 114.362 115.700 -0.001 0.000 2.419 147 S HA -0.206 4.258 4.470 -0.010 0.000 0.233 147 S C 1.001 175.571 174.600 -0.051 0.000 1.016 147 S CA 2.594 60.784 58.200 -0.017 0.000 0.974 147 S CB -0.080 63.116 63.200 -0.006 0.000 0.786 147 S HN -0.550 7.712 8.310 0.012 0.055 0.492 148 K N -1.418 118.933 120.400 -0.081 0.000 2.358 148 K HA 0.145 4.416 4.320 -0.081 0.000 0.197 148 K C -0.744 175.676 176.600 -0.300 0.000 1.025 148 K CA -1.017 55.200 56.287 -0.117 0.000 1.104 148 K CB 0.610 33.077 32.500 -0.056 0.000 0.855 148 K HN 0.007 8.070 8.250 -0.075 0.141 0.531 149 M N 0.652 120.050 119.600 -0.336 0.000 2.084 149 M HA -0.026 3.706 4.480 -1.245 0.000 0.351 149 M C -0.333 175.761 176.300 -0.344 0.000 1.240 149 M CA 0.259 55.208 55.300 -0.585 0.000 1.083 149 M CB 0.302 32.719 32.600 -0.304 0.000 1.593 149 M HN -0.687 7.289 8.290 -0.194 0.197 0.463 150 T N 4.901 119.229 114.554 -0.377 0.000 3.193 150 T HA -0.085 4.195 4.350 -0.118 0.000 0.407 150 T C 0.819 175.463 174.700 -0.093 0.000 1.146 150 T CA -0.074 61.932 62.100 -0.158 0.000 1.085 150 T CB 1.268 70.075 68.868 -0.100 0.000 1.424 150 T HN 0.242 8.115 8.240 -0.611 0.000 0.521 151 S N 0.161 115.834 115.700 -0.046 0.000 2.436 151 S HA -0.185 4.271 4.470 -0.022 0.000 0.228 151 S C 1.606 176.203 174.600 -0.005 0.000 1.014 151 S CA 3.025 61.212 58.200 -0.023 0.000 0.950 151 S CB -0.225 62.965 63.200 -0.017 0.000 0.784 151 S HN 0.350 8.637 8.310 -0.038 0.000 0.504 152 V N 2.372 122.289 119.914 0.005 0.000 2.307 152 V HA -0.424 3.711 4.120 0.024 0.000 0.245 152 V C 1.234 177.373 176.094 0.074 0.000 1.045 152 V CA 4.025 66.348 62.300 0.038 0.000 1.024 152 V CB -0.368 31.492 31.823 0.063 0.000 0.651 152 V HN -0.494 7.671 8.190 -0.004 0.023 0.449 153 A N -2.063 120.799 122.820 0.070 0.000 1.970 153 A HA -0.081 4.389 4.320 0.250 0.000 0.216 153 A C 2.277 180.024 177.584 0.272 0.000 1.170 153 A CA 2.776 54.910 52.037 0.162 0.000 0.645 153 A CB -0.724 18.202 19.000 -0.123 0.000 0.816 153 A HN 0.158 8.301 8.150 -0.011 0.000 0.447 154 R N -1.848 118.727 120.500 0.126 0.000 2.148 154 R HA -0.224 4.324 4.340 0.217 -0.077 0.223 154 R C 2.379 178.679 176.300 -0.000 0.000 1.088 154 R CA 2.726 58.890 56.100 0.106 0.000 0.985 154 R CB 0.033 30.352 30.300 0.031 0.000 0.880 154 R HN -0.348 7.843 8.270 0.036 0.100 0.451 155 K N -1.122 119.280 120.400 0.004 0.000 2.296 155 K HA -0.162 4.115 4.320 -0.071 0.000 0.200 155 K C 0.405 176.962 176.600 -0.073 0.000 1.048 155 K CA 1.575 57.835 56.287 -0.045 0.000 0.966 155 K CB -0.331 32.155 32.500 -0.023 0.000 0.754 155 K HN -0.282 7.862 8.250 0.031 0.124 0.466 156 S N -2.698 112.994 115.700 -0.015 0.000 2.593 156 S HA 0.032 4.457 4.470 -0.074 0.000 0.217 156 S C -0.181 174.261 174.600 -0.263 0.000 0.966 156 S CA 0.509 58.688 58.200 -0.035 0.000 0.914 156 S CB 0.096 63.370 63.200 0.123 0.000 0.776 156 S HN -0.835 7.387 8.310 0.074 0.133 0.523 157 K N 3.712 123.773 120.400 -0.566 0.000 2.430 157 K HA -0.082 2.411 4.320 -3.044 0.000 0.280 157 K C -1.225 174.860 176.600 -0.858 0.000 1.063 157 K CA -1.105 54.318 56.287 -1.440 0.000 1.071 157 K CB 0.086 31.891 32.500 -1.157 0.000 0.899 157 K HN -0.957 6.925 8.250 -0.310 0.181 0.473 158 P HA 0.079 4.200 4.420 -0.498 0.000 0.271 158 P C -1.231 175.731 177.300 -0.564 0.000 1.216 158 P CA -0.362 62.340 63.100 -0.664 0.000 0.776 158 P CB 0.624 31.732 31.700 -0.987 0.000 0.881 159 K N 0.033 120.199 120.400 -0.391 0.000 2.537 159 K HA 0.146 4.331 4.320 -0.225 0.000 0.206 159 K C 0.136 176.642 176.600 -0.156 0.000 1.041 159 K CA -0.792 55.351 56.287 -0.241 0.000 1.090 159 K CB 0.047 32.434 32.500 -0.189 0.000 0.833 159 K HN 0.241 8.277 8.250 -0.357 0.000 0.493 160 R N -0.329 120.050 120.500 -0.201 0.000 2.531 160 R HA 0.103 4.424 4.340 -0.031 0.000 0.260 160 R C -0.829 175.560 176.300 0.148 0.000 1.144 160 R CA -0.598 55.480 56.100 -0.036 0.000 1.171 160 R CB -0.153 30.111 30.300 -0.059 0.000 1.199 160 R HN -0.655 7.299 8.270 -0.407 0.072 0.594 161 A N -0.928 121.989 122.820 0.161 0.000 2.445 161 A HA -0.110 4.288 4.320 0.129 0.000 0.242 161 A C -0.199 177.534 177.584 0.248 0.000 1.075 161 A CA 0.524 52.660 52.037 0.163 0.000 0.777 161 A CB -0.117 18.939 19.000 0.093 0.000 1.013 161 A HN 0.266 8.484 8.150 0.112 0.000 0.493 162 G N 0.496 109.380 108.800 0.139 0.000 2.907 162 G HA2 -0.165 3.690 3.960 -0.175 0.000 0.686 162 G HA3 -0.165 3.765 3.960 -0.051 0.000 0.686 162 G C -1.453 173.434 174.900 -0.021 0.000 1.115 162 G CA -0.750 44.329 45.100 -0.034 0.000 0.760 162 G HN -0.164 8.194 8.290 0.113 0.000 0.620 163 T N 4.258 118.776 114.554 -0.061 0.000 2.779 163 T HA 0.006 4.519 4.350 0.271 0.000 0.296 163 T C -0.664 174.005 174.700 -0.050 0.000 0.938 163 T CA 0.588 62.753 62.100 0.109 0.000 1.119 163 T CB 0.204 69.171 68.868 0.166 0.000 0.891 163 T HN -0.040 8.152 8.240 -0.080 0.000 0.526 164 F N 5.110 125.191 119.950 0.218 0.000 2.399 164 F HA 0.231 4.793 4.527 0.057 0.000 0.334 164 F C -0.578 175.569 175.800 0.580 0.000 1.097 164 F CA -1.303 56.861 58.000 0.273 0.000 1.076 164 F CB 1.930 41.130 39.000 0.334 0.000 1.162 164 F HN 0.132 8.866 8.300 0.724 0.000 0.495 165 Y N 2.470 122.968 120.300 0.330 0.000 2.341 165 Y HA 0.365 5.005 4.550 0.150 0.000 0.340 165 Y C -1.945 173.899 175.900 -0.092 0.000 0.997 165 Y CA -3.972 54.211 58.100 0.138 0.000 1.149 165 Y CB 0.574 39.075 38.460 0.067 0.000 1.171 165 Y HN 0.836 9.159 8.280 0.283 0.127 0.494 166 P HA 0.318 4.058 4.420 -1.441 -0.185 0.281 166 P C -1.251 175.800 177.300 -0.414 0.000 1.286 166 P CA -0.670 61.794 63.100 -1.060 0.000 0.772 166 P CB -0.074 30.623 31.700 -1.672 0.000 0.862 167 V N 1.086 120.854 119.914 -0.245 0.000 3.113 167 V HA 0.978 5.262 4.120 -0.091 -0.218 0.316 167 V C -1.979 174.105 176.094 -0.016 0.000 1.125 167 V CA -3.835 58.421 62.300 -0.073 0.000 1.026 167 V CB 4.201 36.028 31.823 0.006 0.000 1.080 167 V HN 1.009 8.918 8.190 -0.279 0.114 0.444 168 I N 1.253 121.757 120.570 -0.111 0.000 2.336 168 I HA 0.580 4.826 4.170 -0.335 -0.277 0.292 168 I C -2.289 173.536 176.117 -0.487 0.000 0.991 168 I CA -3.250 57.852 61.300 -0.330 0.000 1.227 168 I CB 1.673 39.433 38.000 -0.401 0.000 1.366 168 I HN 0.547 8.564 8.210 -0.131 0.114 0.466 169 F N 7.886 127.439 119.950 -0.661 0.000 2.394 169 F HA 0.184 4.535 4.527 -0.293 0.000 0.340 169 F C -0.362 175.106 175.800 -0.554 0.000 1.105 169 F CA -0.667 57.048 58.000 -0.475 0.000 1.124 169 F CB 2.017 40.776 39.000 -0.402 0.000 1.145 169 F HN -0.511 7.502 8.300 -0.289 0.114 0.505 170 F N 3.007 122.938 119.950 -0.033 0.000 2.397 170 F HA 0.392 4.893 4.527 -0.044 0.000 0.331 170 F C -2.227 173.654 175.800 0.134 0.000 1.090 170 F CA -1.334 56.652 58.000 -0.023 0.000 1.065 170 F CB 1.091 40.008 39.000 -0.138 0.000 1.184 170 F HN 0.328 8.652 8.300 0.039 0.000 0.499 171 P HA 0.120 4.782 4.420 0.403 0.000 0.341 171 P C -0.972 176.365 177.300 0.062 0.000 1.297 171 P CA -0.573 62.665 63.100 0.229 0.000 0.761 171 P CB 1.423 33.229 31.700 0.178 0.000 1.574 172 N N -5.158 113.569 118.700 0.046 0.000 2.732 172 N HA -0.463 4.277 4.740 -0.000 0.000 0.250 172 N C -1.040 174.384 175.510 -0.144 0.000 1.097 172 N CA 1.209 54.242 53.050 -0.029 0.000 0.812 172 N CB -0.960 37.507 38.487 -0.033 0.000 1.148 172 N HN -0.009 8.427 8.380 0.092 0.000 0.572 173 K N -2.251 118.010 120.400 -0.232 0.000 5.163 173 K HA -0.522 3.410 4.320 -0.751 -0.062 0.320 173 K C -1.651 174.484 176.600 -0.776 0.000 0.822 173 K CA 1.001 56.986 56.287 -0.502 0.000 0.981 173 K CB -2.202 30.151 32.500 -0.245 0.000 1.877 173 K HN 0.123 8.217 8.250 -0.132 0.077 0.400 174 E N 3.257 122.968 120.200 -0.815 0.000 2.803 174 E HA 0.161 4.021 4.350 -0.817 0.000 0.250 174 E C -1.404 174.382 176.600 -1.356 0.000 1.102 174 E CA -1.141 54.726 56.400 -0.887 0.000 1.017 174 E CB 2.741 32.194 29.700 -0.411 0.000 1.346 174 E HN 0.328 8.226 8.360 -0.641 0.078 0.532 175 Y N -4.654 115.556 120.300 -0.150 0.000 2.396 175 Y HA 0.918 5.656 4.550 -0.155 -0.281 0.332 175 Y C -0.842 174.913 175.900 -0.241 0.000 1.034 175 Y CA -1.208 56.788 58.100 -0.173 0.000 1.057 175 Y CB 2.755 41.132 38.460 -0.139 0.000 1.220 175 Y HN 0.047 8.159 8.280 -0.281 0.000 0.440 176 L N -0.059 121.072 121.223 -0.152 0.000 2.388 176 L HA 0.535 4.794 4.340 -0.135 0.000 0.264 176 L C -1.990 174.763 176.870 -0.196 0.000 0.998 176 L CA -0.965 53.748 54.840 -0.211 0.000 0.817 176 L CB 4.878 46.632 42.059 -0.509 0.000 1.338 176 L HN 0.659 8.746 8.230 -0.060 0.108 0.414 177 W N 3.678 125.005 121.300 0.044 0.000 2.309 177 W HA 0.376 5.329 4.660 0.206 -0.170 0.332 177 W C -0.866 175.803 176.519 0.250 0.000 0.962 177 W CA -1.031 56.403 57.345 0.149 0.000 1.497 177 W CB 0.509 29.996 29.460 0.044 0.000 1.308 177 W HN 0.165 8.515 8.180 0.284 0.000 0.384 178 T N 3.048 117.829 114.554 0.378 0.000 2.885 178 T HA 0.313 4.885 4.350 0.371 0.000 0.285 178 T C -0.235 174.520 174.700 0.092 0.000 1.019 178 T CA -2.475 59.795 62.100 0.284 0.000 1.010 178 T CB 2.784 71.748 68.868 0.159 0.000 1.022 178 T HN 0.199 8.605 8.240 0.276 0.000 0.466 179 G N 2.522 111.239 108.800 -0.138 0.000 2.606 179 G HA2 0.093 3.680 3.960 -0.621 0.000 0.252 179 G HA3 0.093 3.602 3.960 -0.752 0.000 0.252 179 G C 0.025 174.659 174.900 -0.443 0.000 1.206 179 G CA -0.898 43.877 45.100 -0.542 0.000 0.861 179 G HN 0.161 8.435 8.290 -0.027 0.000 0.561 180 S N 0.576 115.887 115.700 -0.648 0.000 2.440 180 S HA -0.330 4.123 4.470 -0.028 0.000 0.238 180 S C 1.619 176.240 174.600 0.034 0.000 1.010 180 S CA 3.188 61.274 58.200 -0.190 0.000 0.972 180 S CB -0.696 62.456 63.200 -0.080 0.000 0.774 180 S HN 0.589 8.348 8.310 -0.919 0.000 0.501 181 D N 1.745 122.113 120.400 -0.054 0.000 2.087 181 D HA -0.216 4.473 4.640 0.081 0.000 0.192 181 D C 0.920 177.290 176.300 0.118 0.000 0.993 181 D CA 2.867 56.889 54.000 0.038 0.000 0.828 181 D CB -0.256 40.526 40.800 -0.030 0.000 0.968 181 D HN 0.155 8.379 8.370 -0.175 0.041 0.448 182 S N -1.733 113.976 115.700 0.015 0.000 2.701 182 S HA 0.043 4.456 4.470 -0.095 0.000 0.220 182 S C -1.217 173.354 174.600 -0.049 0.000 0.954 182 S CA 0.662 58.794 58.200 -0.113 0.000 0.936 182 S CB 0.162 63.234 63.200 -0.212 0.000 0.777 182 S HN -0.222 8.060 8.310 -0.046 0.000 0.518 183 L N 1.094 122.436 121.223 0.198 0.000 2.295 183 L HA 0.608 5.252 4.340 0.219 -0.172 0.285 183 L C -0.647 176.463 176.870 0.400 0.000 1.035 183 L CA -0.812 54.150 54.840 0.202 0.000 0.806 183 L CB 2.777 44.769 42.059 -0.111 0.000 1.214 183 L HN -0.553 7.538 8.230 0.169 0.241 0.426 184 T N 4.401 119.189 114.554 0.390 0.000 2.906 184 T HA 0.766 5.363 4.350 0.412 0.000 0.295 184 T C -2.606 172.215 174.700 0.203 0.000 1.061 184 T CA -3.609 58.636 62.100 0.241 0.000 1.000 184 T CB 2.421 71.123 68.868 -0.276 0.000 1.103 184 T HN 0.817 9.306 8.240 0.415 0.000 0.486 185 P HA 0.036 4.704 4.420 0.414 0.000 0.271 185 P C -1.796 175.562 177.300 0.096 0.000 1.226 185 P CA -0.199 63.070 63.100 0.281 0.000 0.765 185 P CB 0.135 31.960 31.700 0.208 0.000 0.835 186 L N 7.318 128.587 121.223 0.076 0.000 2.295 186 L HA 0.386 4.740 4.340 0.023 0.000 0.281 186 L C -1.284 175.604 176.870 0.030 0.000 1.018 186 L CA -1.514 53.347 54.840 0.036 0.000 0.841 186 L CB 1.861 43.931 42.059 0.018 0.000 1.218 186 L HN 0.167 8.456 8.230 0.099 0.000 0.424 187 T N 3.502 118.068 114.554 0.020 0.000 2.849 187 T HA 0.209 4.567 4.350 0.014 0.000 0.284 187 T C 0.871 175.575 174.700 0.006 0.000 1.004 187 T CA -1.543 60.564 62.100 0.011 0.000 1.021 187 T CB 1.728 70.598 68.868 0.002 0.000 1.013 187 T HN 0.046 8.294 8.240 0.013 0.000 0.527 188 S N 2.572 118.270 115.700 -0.002 0.000 2.382 188 S HA -0.334 4.130 4.470 -0.010 0.000 0.228 188 S C 2.105 176.702 174.600 -0.005 0.000 1.027 188 S CA 4.227 62.423 58.200 -0.008 0.000 0.991 188 S CB -0.480 62.711 63.200 -0.014 0.000 0.823 188 S HN 0.448 8.757 8.310 -0.003 0.000 0.469 189 E N 1.695 121.889 120.200 -0.009 0.000 2.058 189 E HA -0.297 4.042 4.350 -0.017 0.000 0.194 189 E C 1.735 178.323 176.600 -0.020 0.000 0.997 189 E CA 3.142 59.533 56.400 -0.016 0.000 0.801 189 E CB -0.223 29.466 29.700 -0.018 0.000 0.746 189 E HN 0.173 8.518 8.360 -0.009 0.009 0.450 190 A N -0.759 122.051 122.820 -0.017 0.000 1.908 190 A HA -0.260 4.035 4.320 -0.042 0.000 0.218 190 A C 2.349 179.911 177.584 -0.037 0.000 1.181 190 A CA 3.117 55.138 52.037 -0.028 0.000 0.627 190 A CB -0.774 18.216 19.000 -0.016 0.000 0.818 190 A HN -0.369 7.775 8.150 -0.011 0.000 0.445 191 I N -2.100 118.480 120.570 0.016 0.000 2.142 191 I HA -0.641 3.550 4.170 0.035 0.000 0.240 191 I C 1.928 178.059 176.117 0.023 0.000 1.078 191 I CA 4.390 65.729 61.300 0.065 0.000 1.343 191 I CB -0.251 37.821 38.000 0.119 0.000 1.046 191 I HN -0.171 7.977 8.210 0.027 0.078 0.405 192 S N -0.971 114.736 115.700 0.012 0.000 2.368 192 S HA -0.420 4.060 4.470 0.018 0.000 0.225 192 S C 2.204 176.783 174.600 -0.036 0.000 1.030 192 S CA 3.890 62.089 58.200 -0.002 0.000 0.999 192 S CB -0.103 63.089 63.200 -0.014 0.000 0.844 192 S HN 0.104 8.418 8.310 0.007 0.000 0.459 193 Q N 0.470 120.241 119.800 -0.049 0.000 2.112 193 Q HA -0.365 3.929 4.340 -0.077 0.000 0.206 193 Q C 2.403 178.331 176.000 -0.120 0.000 0.987 193 Q CA 3.224 58.981 55.803 -0.076 0.000 0.858 193 Q CB -0.184 28.515 28.738 -0.066 0.000 0.905 193 Q HN 0.130 8.271 8.270 -0.039 0.106 0.420 194 F N 0.955 120.709 119.950 -0.326 0.000 2.134 194 F HA -0.146 4.347 4.527 -0.366 -0.186 0.299 194 F C 1.794 177.406 175.800 -0.312 0.000 1.097 194 F CA 2.632 60.360 58.000 -0.453 0.000 1.264 194 F CB 0.279 38.660 39.000 -1.033 0.000 1.001 194 F HN -0.421 7.754 8.300 -0.058 0.091 0.479 195 L N -2.067 119.052 121.223 -0.172 0.000 2.043 195 L HA -0.567 3.645 4.340 -0.214 0.000 0.212 195 L C 2.434 179.132 176.870 -0.287 0.000 1.075 195 L CA 3.016 57.743 54.840 -0.190 0.000 0.752 195 L CB -0.630 41.427 42.059 -0.002 0.000 0.891 195 L HN -0.322 7.866 8.230 0.054 0.074 0.432 196 E N -2.760 117.308 120.200 -0.220 0.000 2.077 196 E HA -0.210 4.052 4.350 -0.146 0.000 0.193 196 E C 0.575 177.025 176.600 -0.250 0.000 0.989 196 E CA 2.259 58.548 56.400 -0.185 0.000 0.800 196 E CB 0.534 30.154 29.700 -0.133 0.000 0.746 196 E HN -0.604 7.651 8.360 -0.174 0.001 0.452 197 K N -2.324 117.871 120.400 -0.342 0.000 2.668 197 K HA 0.514 4.645 4.320 -0.316 0.000 0.246 197 K C -2.797 173.436 176.600 -0.611 0.000 0.976 197 K CA -2.793 53.278 56.287 -0.360 0.000 0.902 197 K CB 2.840 35.212 32.500 -0.213 0.000 1.172 197 K HN -0.401 7.554 8.250 -0.356 0.081 0.452 198 P HA 0.201 3.378 4.420 -2.072 0.000 0.290 198 P C -1.692 175.448 177.300 -0.266 0.000 1.275 198 P CA -0.888 61.535 63.100 -1.129 0.000 0.841 198 P CB 1.117 32.147 31.700 -1.118 0.000 1.042 199 K N 0.915 121.357 120.400 0.070 0.000 2.561 199 K HA 0.281 4.637 4.320 0.060 0.000 0.254 199 K C -2.105 174.607 176.600 0.187 0.000 0.942 199 K CA -2.264 54.083 56.287 0.101 0.000 0.818 199 K CB 2.206 34.738 32.500 0.052 0.000 1.306 199 K HN -0.152 8.324 8.250 0.377 0.000 0.435 200 P HA 0.081 4.557 4.420 0.093 0.000 0.312 200 P C -1.716 175.653 177.300 0.115 0.000 1.307 200 P CA -0.727 62.450 63.100 0.127 0.000 0.738 200 P CB 1.290 33.078 31.700 0.147 0.000 1.422 201 K N -0.289 120.167 120.400 0.094 0.000 2.180 201 K HA 0.029 4.381 4.320 0.054 0.000 0.250 201 K C -0.984 175.692 176.600 0.126 0.000 1.135 201 K CA -0.833 55.502 56.287 0.079 0.000 1.037 201 K CB -1.103 31.426 32.500 0.048 0.000 1.624 201 K HN 0.058 8.362 8.250 0.090 0.000 0.382 202 T N 4.063 118.718 114.554 0.168 0.000 2.809 202 T HA 0.198 4.671 4.350 0.207 0.000 0.296 202 T C -0.076 174.753 174.700 0.214 0.000 1.015 202 T CA -2.101 60.133 62.100 0.223 0.000 0.954 202 T CB 1.777 70.844 68.868 0.333 0.000 0.950 202 T HN -0.470 7.872 8.240 0.170 0.000 0.450 203 A N 8.223 131.150 122.820 0.179 0.000 1.948 203 A HA -0.310 4.093 4.320 0.138 0.000 0.220 203 A C 1.650 179.355 177.584 0.203 0.000 1.177 203 A CA 3.072 55.205 52.037 0.160 0.000 0.636 203 A CB -0.682 18.393 19.000 0.126 0.000 0.815 203 A HN 0.898 9.145 8.150 0.161 0.000 0.449 204 S N -1.001 114.857 115.700 0.264 0.000 2.355 204 S HA -0.247 4.373 4.470 0.250 0.000 0.222 204 S C 2.031 176.880 174.600 0.416 0.000 1.031 204 S CA 3.510 61.912 58.200 0.337 0.000 0.993 204 S CB -0.123 63.305 63.200 0.379 0.000 0.859 204 S HN -0.327 8.132 8.310 0.271 0.014 0.453 205 L N 3.037 124.486 121.223 0.376 0.000 1.994 205 L HA -0.288 3.666 4.340 -0.645 0.000 0.208 205 L C 1.639 178.503 176.870 -0.010 0.000 1.071 205 L CA 3.308 57.964 54.840 -0.307 0.000 0.745 205 L CB 0.070 41.661 42.059 -0.781 0.000 0.892 205 L HN -0.416 8.078 8.230 0.440 0.000 0.431 206 I N -1.670 119.080 120.570 0.301 0.000 2.194 206 I HA -0.733 4.085 4.170 1.081 0.000 0.246 206 I C 1.945 178.248 176.117 0.310 0.000 1.093 206 I CA 4.325 65.931 61.300 0.511 0.000 1.355 206 I CB -0.614 37.556 38.000 0.283 0.000 1.046 206 I HN 0.102 8.472 8.210 0.266 0.000 0.413 207 K N -1.797 118.725 120.400 0.204 0.000 2.211 207 K HA -0.282 4.122 4.320 0.140 0.000 0.203 207 K C 1.926 178.602 176.600 0.126 0.000 1.050 207 K CA 2.981 59.361 56.287 0.155 0.000 0.945 207 K CB -0.589 32.002 32.500 0.150 0.000 0.732 207 K HN -0.174 8.118 8.250 0.206 0.081 0.451 208 A N 1.340 124.217 122.820 0.094 0.000 1.858 208 A HA -0.260 4.217 4.320 0.196 -0.039 0.216 208 A C 1.787 179.237 177.584 -0.223 0.000 1.190 208 A CA 3.114 55.153 52.037 0.002 0.000 0.617 208 A CB -0.760 18.126 19.000 -0.190 0.000 0.827 208 A HN 0.135 8.167 8.150 0.107 0.181 0.443 209 Y N -1.467 118.658 120.300 -0.291 0.000 2.242 209 Y HA -0.379 3.934 4.550 -0.394 0.000 0.291 209 Y C 2.354 178.173 175.900 -0.135 0.000 1.137 209 Y CA 3.810 61.718 58.100 -0.319 0.000 1.181 209 Y CB -0.254 37.907 38.460 -0.499 0.000 0.989 209 Y HN -0.006 8.152 8.280 -0.203 0.000 0.527 210 K N -0.247 120.237 120.400 0.139 0.000 2.057 210 K HA -0.361 4.011 4.320 0.087 0.000 0.206 210 K C 1.593 178.183 176.600 -0.017 0.000 1.050 210 K CA 2.634 58.969 56.287 0.079 0.000 0.935 210 K CB -0.477 32.088 32.500 0.108 0.000 0.715 210 K HN 0.094 8.451 8.250 0.198 0.012 0.439 211 M N -1.624 117.952 119.600 -0.040 0.000 2.334 211 M HA -0.145 4.316 4.480 -0.032 0.000 0.266 211 M C 1.585 177.678 176.300 -0.345 0.000 1.082 211 M CA 2.958 58.218 55.300 -0.067 0.000 1.141 211 M CB 0.331 32.981 32.600 0.084 0.000 1.380 211 M HN -0.015 8.168 8.290 -0.002 0.106 0.440 212 A N -0.870 121.521 122.820 -0.715 0.000 1.968 212 A HA -0.249 2.586 4.320 -2.474 0.000 0.217 212 A C 1.119 178.303 177.584 -0.668 0.000 1.169 212 A CA 2.745 53.866 52.037 -1.527 0.000 0.638 212 A CB -0.856 17.161 19.000 -1.638 0.000 0.812 212 A HN 0.315 8.072 8.150 -0.472 0.110 0.446 213 Q N -2.733 116.862 119.800 -0.343 0.000 2.170 213 Q HA -0.233 4.023 4.340 -0.139 0.000 0.203 213 Q C 1.632 177.550 176.000 -0.137 0.000 0.976 213 Q CA 2.015 57.724 55.803 -0.157 0.000 0.858 213 Q CB -0.174 28.540 28.738 -0.041 0.000 0.907 213 Q HN 0.101 8.066 8.270 -0.290 0.131 0.433 214 S N -3.235 112.380 115.700 -0.142 0.000 2.446 214 S HA -0.059 4.375 4.470 -0.059 0.000 0.225 214 S C 0.386 174.932 174.600 -0.091 0.000 1.016 214 S CA 1.732 59.882 58.200 -0.085 0.000 0.943 214 S CB 0.603 63.771 63.200 -0.054 0.000 0.786 214 S HN -0.685 7.410 8.310 -0.171 0.112 0.508 215 T N 4.147 118.605 114.554 -0.159 0.000 2.727 215 T HA 0.202 4.539 4.350 -0.022 0.000 0.295 215 T C -1.056 173.593 174.700 -0.085 0.000 0.915 215 T CA -1.311 60.734 62.100 -0.092 0.000 1.066 215 T CB 0.148 68.958 68.868 -0.097 0.000 0.891 215 T HN -0.620 7.355 8.240 -0.268 0.104 0.516 216 P HA -0.070 4.330 4.420 -0.035 0.000 0.213 216 P C -0.967 176.338 177.300 0.007 0.000 1.169 216 P CA 1.484 64.573 63.100 -0.018 0.000 0.885 216 P CB 1.136 32.833 31.700 -0.005 0.000 0.779 217 D N -3.723 116.695 120.400 0.031 0.000 2.781 217 D HA 0.306 5.145 4.640 0.051 -0.168 0.295 217 D C 1.425 177.769 176.300 0.074 0.000 1.143 217 D CA -2.125 51.904 54.000 0.049 0.000 1.076 217 D CB 2.310 43.129 40.800 0.032 0.000 1.444 217 D HN -0.440 7.949 8.370 0.031 0.000 0.567 218 L N 1.022 122.284 121.223 0.065 0.000 2.109 218 L HA -0.144 4.250 4.340 0.090 0.000 0.207 218 L C 1.338 178.241 176.870 0.055 0.000 1.086 218 L CA 2.973 57.853 54.840 0.066 0.000 0.760 218 L CB 0.512 42.597 42.059 0.043 0.000 0.910 218 L HN 0.377 8.638 8.230 0.052 0.000 0.437 219 D N -4.211 116.213 120.400 0.041 0.000 2.351 219 D HA -0.146 4.513 4.640 0.030 0.000 0.216 219 D C 0.454 176.777 176.300 0.038 0.000 0.968 219 D CA 2.391 56.411 54.000 0.033 0.000 0.899 219 D CB -0.293 40.522 40.800 0.025 0.000 0.907 219 D HN 0.384 8.776 8.370 0.037 0.000 0.514 220 S N -1.337 114.392 115.700 0.048 0.000 2.492 220 S HA -0.070 4.423 4.470 0.039 0.000 0.218 220 S C 0.041 174.680 174.600 0.066 0.000 1.016 220 S CA 0.489 58.718 58.200 0.049 0.000 0.916 220 S CB 0.857 64.084 63.200 0.045 0.000 0.791 220 S HN -0.533 7.624 8.310 0.054 0.186 0.513 221 L N 2.575 123.850 121.223 0.086 0.000 2.479 221 L HA -0.097 4.316 4.340 0.122 0.000 0.270 221 L C -0.496 176.419 176.870 0.075 0.000 1.236 221 L CA 0.471 55.371 54.840 0.101 0.000 0.823 221 L CB 0.621 42.744 42.059 0.108 0.000 1.098 221 L HN -0.722 7.447 8.230 0.087 0.113 0.500 222 S N 0.697 116.442 115.700 0.075 0.000 2.429 222 S HA 0.117 4.617 4.470 0.051 0.000 0.302 222 S C -1.077 173.563 174.600 0.068 0.000 1.115 222 S CA -0.921 57.315 58.200 0.060 0.000 1.095 222 S CB 0.330 63.563 63.200 0.055 0.000 0.987 222 S HN 0.053 8.413 8.310 0.082 0.000 0.474 223 V N 2.446 122.392 119.914 0.053 0.000 2.612 223 V HA 0.519 4.683 4.120 0.074 0.000 0.301 223 V C -0.694 175.421 176.094 0.035 0.000 1.046 223 V CA -4.550 57.779 62.300 0.048 0.000 0.946 223 V CB 0.489 32.327 31.823 0.025 0.000 1.003 223 V HN 0.274 8.490 8.190 0.043 0.000 0.459 224 P HA 0.082 4.518 4.420 0.027 0.000 0.232 224 P C -0.998 176.307 177.300 0.009 0.000 1.738 224 P CA -0.221 62.892 63.100 0.023 0.000 0.948 224 P CB -2.187 29.527 31.700 0.024 0.000 1.943 225 S N 0.000 115.706 115.700 0.010 0.000 2.498 225 S HA 0.000 4.470 4.470 0.001 0.000 0.327 225 S CA 0.000 58.203 58.200 0.005 0.000 1.107 225 S CB 0.000 63.202 63.200 0.004 0.000 0.593 225 S HN 0.000 8.236 8.310 0.015 0.083 0.517