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 1rcl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SATTcGSTNY SASQVRAAAN AAcQYYQNDD TAGSSTYPHT YNNYEGFDFP DATA SEQUENCE VDGPYQEFPI KSGGVYTGGS PGADRVVINT NcEYAGAITH TGASGNNFVG DATA SEQUENCE cSGTN 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 2 S HA 0.000 4.401 4.470 -0.115 0.000 0.327 2 S C 0.000 174.557 174.600 -0.072 0.000 1.055 2 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 2 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 3 A N 1.105 123.892 122.820 -0.056 0.000 1.977 3 A HA -0.350 4.190 4.320 0.012 -0.213 0.256 3 A C -0.923 176.675 177.584 0.024 0.000 1.365 3 A CA 0.713 52.748 52.037 -0.005 0.000 0.721 3 A CB -0.722 18.276 19.000 -0.003 0.000 1.192 3 A HN 0.263 8.420 8.150 -0.077 -0.054 0.289 4 T N 1.548 116.141 114.554 0.064 0.000 2.795 4 T HA 0.156 4.694 4.350 0.093 -0.132 0.282 4 T C -0.843 173.951 174.700 0.157 0.000 0.980 4 T CA -0.672 61.498 62.100 0.117 0.000 1.012 4 T CB 1.874 70.830 68.868 0.147 0.000 0.936 4 T HN -0.381 7.903 8.240 0.074 0.000 0.457 5 T N 9.740 124.362 114.554 0.113 0.000 2.770 5 T HA 0.194 4.560 4.350 0.026 0.000 0.297 5 T C -0.571 174.192 174.700 0.104 0.000 0.997 5 T CA 0.684 62.825 62.100 0.068 0.000 0.949 5 T CB 0.826 69.713 68.868 0.031 0.000 0.941 5 T HN 0.344 8.703 8.240 0.102 -0.059 0.457 6 c N 9.922 128.598 118.600 0.126 0.000 2.298 6 c HA 0.024 4.692 4.570 0.164 0.000 0.451 6 c C 0.751 174.892 174.090 0.086 0.000 1.028 6 c CA 0.090 56.514 56.329 0.160 0.000 1.324 6 c CB -3.304 39.385 42.510 0.299 0.000 1.534 6 c HN 0.426 8.704 8.230 0.081 0.000 0.528 7 G N 6.547 115.390 108.800 0.072 0.000 5.229 7 G HA2 -0.404 3.590 3.960 0.057 0.000 0.250 7 G HA3 -0.404 3.588 3.960 0.052 0.000 0.250 7 G C -0.549 174.361 174.900 0.016 0.000 1.380 7 G CA 1.926 47.056 45.100 0.050 0.000 0.933 7 G HN 0.112 8.413 8.290 0.085 0.041 0.731 8 S N 2.342 118.037 115.700 -0.008 0.000 2.930 8 S HA 0.044 4.496 4.470 -0.031 0.000 0.253 8 S C 0.571 175.115 174.600 -0.093 0.000 1.083 8 S CA 0.079 58.257 58.200 -0.037 0.000 0.836 8 S CB 2.243 65.426 63.200 -0.029 0.000 0.814 8 S HN -0.111 8.153 8.310 -0.003 0.044 0.467 9 T N 6.869 121.345 114.554 -0.131 0.000 2.775 9 T HA -0.142 4.046 4.350 -0.270 0.000 0.281 9 T C -1.172 173.221 174.700 -0.511 0.000 0.908 9 T CA 1.597 63.516 62.100 -0.303 0.000 1.123 9 T CB -0.206 68.502 68.868 -0.266 0.000 0.879 9 T HN -0.604 7.592 8.240 -0.074 0.000 0.547 10 N N 5.416 123.855 118.700 -0.434 0.000 2.529 10 N HA -0.079 4.529 4.740 -0.220 0.000 0.278 10 N C -1.041 174.150 175.510 -0.533 0.000 1.146 10 N CA 0.247 53.093 53.050 -0.341 0.000 0.980 10 N CB 1.162 39.554 38.487 -0.160 0.000 1.124 10 N HN 0.031 8.219 8.380 -0.319 0.000 0.458 11 Y N 3.532 123.837 120.300 0.009 0.000 2.331 11 Y HA 0.108 4.662 4.550 0.006 0.000 0.326 11 Y C -1.333 174.561 175.900 -0.010 0.000 1.020 11 Y CA -1.114 56.989 58.100 0.005 0.000 1.136 11 Y CB 3.459 41.929 38.460 0.017 0.000 1.157 11 Y HN 0.304 8.595 8.280 0.019 0.000 0.444 12 S N 4.014 119.791 115.700 0.129 0.000 2.576 12 S HA -0.093 4.396 4.470 0.032 0.000 0.272 12 S C 1.200 175.817 174.600 0.029 0.000 1.352 12 S CA 0.829 59.062 58.200 0.055 0.000 1.021 12 S CB 1.027 64.249 63.200 0.037 0.000 0.887 12 S HN 0.343 8.736 8.310 0.139 0.000 0.542 13 A N 2.729 125.541 122.820 -0.012 0.000 2.125 13 A HA -0.228 4.061 4.320 -0.092 -0.025 0.219 13 A C 2.092 179.643 177.584 -0.055 0.000 1.156 13 A CA 2.843 54.845 52.037 -0.058 0.000 0.671 13 A CB -0.652 18.311 19.000 -0.062 0.000 0.794 13 A HN 0.614 8.758 8.150 -0.010 0.000 0.459 14 S N -2.445 113.241 115.700 -0.023 0.000 2.377 14 S HA -0.176 4.274 4.470 -0.032 0.000 0.223 14 S C 2.130 176.724 174.600 -0.010 0.000 1.030 14 S CA 2.929 61.118 58.200 -0.018 0.000 0.970 14 S CB -0.394 62.804 63.200 -0.003 0.000 0.830 14 S HN 0.055 8.307 8.310 -0.007 0.054 0.473 15 Q N 1.098 120.911 119.800 0.021 0.000 2.083 15 Q HA -0.213 4.149 4.340 0.037 0.000 0.198 15 Q C 2.518 178.508 176.000 -0.017 0.000 0.969 15 Q CA 2.971 58.798 55.803 0.041 0.000 0.838 15 Q CB -0.003 28.820 28.738 0.143 0.000 0.900 15 Q HN -0.702 7.480 8.270 0.038 0.111 0.436 16 V N 0.428 120.317 119.914 -0.042 0.000 2.295 16 V HA -0.478 3.592 4.120 -0.084 0.000 0.246 16 V C 1.746 177.775 176.094 -0.108 0.000 1.049 16 V CA 4.355 66.599 62.300 -0.094 0.000 1.024 16 V CB -0.490 31.226 31.823 -0.178 0.000 0.648 16 V HN 0.233 8.414 8.190 -0.016 0.000 0.447 17 R N -0.886 119.543 120.500 -0.119 0.000 2.096 17 R HA -0.485 3.781 4.340 -0.123 0.000 0.235 17 R C 1.962 178.200 176.300 -0.104 0.000 1.127 17 R CA 3.585 59.618 56.100 -0.112 0.000 0.968 17 R CB -0.307 29.934 30.300 -0.099 0.000 0.861 17 R HN -0.509 7.695 8.270 -0.111 0.000 0.440 18 A N -1.047 121.725 122.820 -0.079 0.000 1.858 18 A HA -0.219 4.053 4.320 -0.079 0.000 0.216 18 A C 1.940 179.448 177.584 -0.127 0.000 1.190 18 A CA 2.862 54.855 52.037 -0.073 0.000 0.617 18 A CB -0.896 18.091 19.000 -0.021 0.000 0.827 18 A HN 0.014 7.942 8.150 -0.059 0.187 0.443 19 A N -2.723 120.026 122.820 -0.120 0.000 1.972 19 A HA -0.398 3.802 4.320 -0.199 0.000 0.219 19 A C 1.508 178.743 177.584 -0.582 0.000 1.169 19 A CA 2.898 54.789 52.037 -0.243 0.000 0.635 19 A CB -0.412 18.590 19.000 0.002 0.000 0.810 19 A HN -0.118 7.991 8.150 -0.070 0.000 0.446 20 A N -2.120 120.507 122.820 -0.322 0.000 1.930 20 A HA -0.315 3.762 4.320 -0.405 0.000 0.215 20 A C 1.397 178.809 177.584 -0.286 0.000 1.176 20 A CA 2.848 54.713 52.037 -0.286 0.000 0.632 20 A CB -0.263 18.686 19.000 -0.086 0.000 0.819 20 A HN -0.004 8.015 8.150 -0.195 0.015 0.445 21 N N -1.236 117.322 118.700 -0.237 0.000 2.381 21 N HA -0.230 4.406 4.740 -0.174 0.000 0.182 21 N C 1.487 176.806 175.510 -0.319 0.000 1.025 21 N CA 2.774 55.696 53.050 -0.213 0.000 0.888 21 N CB 0.239 38.634 38.487 -0.153 0.000 0.965 21 N HN 0.133 8.285 8.380 -0.204 0.106 0.438 22 A N 0.228 122.786 122.820 -0.436 0.000 1.850 22 A HA -0.077 3.819 4.320 -0.707 0.000 0.212 22 A C 1.166 178.300 177.584 -0.750 0.000 1.208 22 A CA 2.571 54.230 52.037 -0.631 0.000 0.609 22 A CB -0.505 18.271 19.000 -0.373 0.000 0.860 22 A HN -0.466 7.260 8.150 -0.434 0.164 0.448 23 A N -1.873 120.494 122.820 -0.755 0.000 1.958 23 A HA -0.454 3.845 4.320 -0.035 0.000 0.221 23 A C 1.039 178.548 177.584 -0.126 0.000 1.178 23 A CA 3.596 55.369 52.037 -0.441 0.000 0.642 23 A CB -0.859 17.736 19.000 -0.675 0.000 0.816 23 A HN 0.093 7.490 8.150 -1.078 0.106 0.453 24 c N -0.767 117.712 118.600 -0.201 0.000 2.442 24 c HA -0.435 4.143 4.570 0.013 0.000 0.279 24 c C 1.674 175.720 174.090 -0.073 0.000 1.237 24 c CA 3.805 60.084 56.329 -0.084 0.000 1.722 24 c CB -1.923 40.520 42.510 -0.111 0.000 2.056 24 c HN -0.013 8.020 8.230 -0.309 0.012 0.469 25 Q N -0.503 119.168 119.800 -0.215 0.000 2.181 25 Q HA -0.397 3.887 4.340 -0.093 0.000 0.205 25 Q C 2.037 178.014 176.000 -0.039 0.000 0.980 25 Q CA 3.080 58.771 55.803 -0.187 0.000 0.862 25 Q CB -0.003 28.544 28.738 -0.318 0.000 0.905 25 Q HN -0.557 7.518 8.270 -0.325 0.000 0.429 26 Y N -4.008 116.327 120.300 0.059 0.000 2.231 26 Y HA -0.117 4.670 4.550 0.063 -0.199 0.294 26 Y C 2.738 178.706 175.900 0.113 0.000 1.120 26 Y CA 0.027 58.181 58.100 0.089 0.000 1.141 26 Y CB -0.035 38.502 38.460 0.128 0.000 1.022 26 Y HN -0.281 7.817 8.280 -0.268 0.021 0.523 27 Y N -1.469 118.937 120.300 0.177 0.000 2.561 27 Y HA -0.277 4.350 4.550 0.129 0.000 0.291 27 Y C 1.071 177.015 175.900 0.072 0.000 1.141 27 Y CA 2.047 60.219 58.100 0.119 0.000 1.303 27 Y CB 0.398 38.923 38.460 0.110 0.000 1.015 27 Y HN -0.191 8.308 8.280 0.365 0.000 0.547 28 Q N -1.411 118.391 119.800 0.004 0.000 1.946 28 Q HA -0.153 4.122 4.340 -0.107 0.000 0.199 28 Q C 0.310 176.245 176.000 -0.110 0.000 0.979 28 Q CA 2.072 57.835 55.803 -0.066 0.000 0.834 28 Q CB 1.067 29.805 28.738 -0.000 0.000 0.899 28 Q HN -0.399 7.880 8.270 0.090 0.044 0.431 29 N N -5.706 112.968 118.700 -0.043 0.000 2.706 29 N HA 0.052 4.756 4.740 -0.059 0.000 0.219 29 N C -1.882 173.632 175.510 0.007 0.000 1.336 29 N CA 0.417 53.445 53.050 -0.036 0.000 1.663 29 N CB 1.064 39.528 38.487 -0.039 0.000 1.373 29 N HN -0.090 8.289 8.380 -0.001 0.000 0.619 30 D N 2.002 122.430 120.400 0.047 0.000 2.319 30 D HA 0.190 4.861 4.640 0.052 0.000 0.237 30 D C -1.516 174.869 176.300 0.142 0.000 1.353 30 D CA 0.435 54.481 54.000 0.076 0.000 0.992 30 D CB 1.475 42.317 40.800 0.071 0.000 1.368 30 D HN -0.419 7.991 8.370 0.066 0.000 0.564 31 D N 0.513 120.968 120.400 0.091 0.000 10.650 31 D HA -0.189 4.472 4.640 0.035 0.000 0.339 31 D C -0.842 175.474 176.300 0.026 0.000 3.145 31 D CA 0.490 54.529 54.000 0.064 0.000 2.685 31 D CB 0.377 41.229 40.800 0.086 0.000 1.243 31 D HN 0.185 8.589 8.370 0.056 0.000 0.948 32 T N -3.575 110.960 114.554 -0.031 0.000 3.466 32 T HA 0.113 4.439 4.350 -0.039 0.000 0.297 32 T C -0.464 174.172 174.700 -0.108 0.000 1.640 32 T CA -0.808 61.261 62.100 -0.051 0.000 1.631 32 T CB -0.245 68.610 68.868 -0.021 0.000 0.928 32 T HN 0.036 8.257 8.240 -0.031 0.000 0.688 33 A N 2.484 125.158 122.820 -0.244 0.000 2.618 33 A HA -0.118 4.111 4.320 -0.151 0.000 0.293 33 A C 0.505 178.002 177.584 -0.145 0.000 1.413 33 A CA 0.245 52.123 52.037 -0.264 0.000 1.074 33 A CB -0.926 17.686 19.000 -0.647 0.000 1.087 33 A HN 0.069 8.017 8.150 -0.336 0.000 0.553 34 G N 4.938 113.732 108.800 -0.010 0.000 2.661 34 G HA2 -0.425 3.558 3.960 0.039 0.000 0.327 34 G HA3 -0.425 3.645 3.960 0.184 0.000 0.327 34 G C -0.797 174.085 174.900 -0.030 0.000 1.320 34 G CA -0.078 45.054 45.100 0.054 0.000 0.997 34 G HN 0.217 8.499 8.290 -0.012 0.000 0.543 35 S N -1.359 114.344 115.700 0.004 0.000 3.089 35 S HA -0.217 4.263 4.470 0.017 0.000 0.857 35 S C 0.029 174.615 174.600 -0.022 0.000 1.012 35 S CA 0.685 58.853 58.200 -0.052 0.000 1.286 35 S CB 0.078 63.160 63.200 -0.196 0.000 0.913 35 S HN -0.234 8.170 8.310 0.157 0.000 0.247 36 S N 5.911 121.614 115.700 0.004 0.000 2.406 36 S HA -0.043 4.415 4.470 -0.019 0.000 0.224 36 S C 0.421 174.950 174.600 -0.117 0.000 1.030 36 S CA 2.485 60.671 58.200 -0.023 0.000 0.958 36 S CB 0.169 63.378 63.200 0.014 0.000 0.811 36 S HN 0.671 9.014 8.310 0.054 0.000 0.489 37 T N -6.189 108.234 114.554 -0.219 0.000 3.211 37 T HA -0.016 4.093 4.350 -0.403 0.000 0.261 37 T C -1.572 172.740 174.700 -0.647 0.000 0.880 37 T CA 0.412 62.167 62.100 -0.574 0.000 0.903 37 T CB 0.369 68.625 68.868 -1.020 0.000 1.264 37 T HN -0.488 7.702 8.240 -0.085 0.000 0.532 38 Y N 4.227 124.354 120.300 -0.288 0.000 2.359 38 Y HA 0.186 4.806 4.550 0.118 0.000 0.334 38 Y C -1.318 174.515 175.900 -0.111 0.000 1.058 38 Y CA -2.365 55.670 58.100 -0.108 0.000 1.244 38 Y CB -0.093 38.275 38.460 -0.155 0.000 1.187 38 Y HN -0.419 7.892 8.280 0.051 0.000 0.510 39 P HA 0.243 5.032 4.420 0.332 -0.170 0.282 39 P C -2.009 175.467 177.300 0.292 0.000 1.249 39 P CA -0.582 62.686 63.100 0.280 0.000 0.806 39 P CB 2.092 33.970 31.700 0.297 0.000 0.984 40 H N -2.861 116.191 119.070 -0.031 0.000 3.112 40 H HA 0.250 4.894 4.556 0.147 0.000 0.347 40 H C -0.689 174.619 175.328 -0.034 0.000 1.188 40 H CA -1.799 54.251 56.048 0.003 0.000 1.240 40 H CB 1.667 31.405 29.762 -0.039 0.000 1.920 40 H HN -0.097 8.316 8.280 0.223 0.000 0.535 41 T N 5.076 119.615 114.554 -0.025 0.000 2.800 41 T HA -0.294 4.156 4.350 -0.055 -0.133 0.283 41 T C 0.257 174.915 174.700 -0.071 0.000 0.999 41 T CA 2.443 64.523 62.100 -0.034 0.000 1.176 41 T CB -0.163 68.742 68.868 0.062 0.000 0.973 41 T HN 0.659 8.987 8.240 0.147 0.000 0.519 42 Y N 10.728 130.969 120.300 -0.097 0.000 2.851 42 Y HA -0.109 4.345 4.550 -0.160 0.000 0.369 42 Y C -1.388 174.570 175.900 0.096 0.000 1.226 42 Y CA -1.317 56.766 58.100 -0.028 0.000 1.949 42 Y CB -1.649 36.846 38.460 0.059 0.000 2.059 42 Y HN 0.269 8.574 8.280 0.223 0.109 0.420 43 N N 3.682 122.352 118.700 -0.050 0.000 2.479 43 N HA -0.206 4.507 4.740 -0.046 0.000 0.257 43 N C -0.122 175.305 175.510 -0.138 0.000 1.232 43 N CA 0.582 53.589 53.050 -0.072 0.000 0.920 43 N CB 1.042 39.501 38.487 -0.046 0.000 1.105 43 N HN -0.258 8.030 8.380 -0.047 0.064 0.444 44 N N 3.139 121.750 118.700 -0.148 0.000 1.454 44 N HA -0.464 4.189 4.740 -0.144 0.000 0.096 44 N C -1.464 173.957 175.510 -0.149 0.000 0.754 44 N CA 1.656 54.583 53.050 -0.206 0.000 0.834 44 N CB -0.925 37.360 38.487 -0.337 0.000 0.859 44 N HN 0.206 8.519 8.380 -0.112 0.000 0.752 45 Y N -2.106 118.130 120.300 -0.106 0.000 2.513 45 Y HA -0.183 4.332 4.550 -0.059 0.000 0.021 45 Y C -0.608 175.241 175.900 -0.085 0.000 1.708 45 Y CA 0.463 58.509 58.100 -0.090 0.000 1.415 45 Y CB 0.259 38.663 38.460 -0.094 0.000 2.060 45 Y HN 0.035 8.055 8.280 -0.432 0.000 0.255 46 E N 1.687 121.977 120.200 0.149 0.000 2.849 46 E HA 0.030 4.387 4.350 0.012 0.000 0.257 46 E C 1.123 177.752 176.600 0.047 0.000 1.306 46 E CA -0.274 56.158 56.400 0.053 0.000 1.058 46 E CB 0.416 30.137 29.700 0.036 0.000 1.249 46 E HN 0.144 8.646 8.360 0.236 0.000 0.638 47 G N 1.242 110.027 108.800 -0.024 0.000 3.079 47 G HA2 -0.309 3.584 3.960 -0.111 0.000 0.214 47 G HA3 -0.309 3.691 3.960 0.066 0.000 0.214 47 G C -0.587 174.157 174.900 -0.260 0.000 1.335 47 G CA -0.136 44.928 45.100 -0.060 0.000 0.822 47 G HN 0.578 8.834 8.290 -0.057 0.000 0.545 48 F N 4.445 124.335 119.950 -0.100 0.000 2.565 48 F HA 0.235 4.593 4.527 -0.282 0.000 0.313 48 F C -2.031 173.574 175.800 -0.325 0.000 1.091 48 F CA -0.442 57.413 58.000 -0.242 0.000 0.915 48 F CB 2.968 41.832 39.000 -0.227 0.000 1.208 48 F HN -0.475 7.837 8.300 0.127 0.064 0.453 49 D N 0.077 120.234 120.400 -0.404 0.000 2.683 49 D HA 0.136 4.527 4.640 -0.416 0.000 0.246 49 D C -2.138 173.711 176.300 -0.752 0.000 1.238 49 D CA -0.291 53.447 54.000 -0.436 0.000 0.759 49 D CB 2.387 43.136 40.800 -0.085 0.000 1.349 49 D HN -0.064 8.010 8.370 -0.494 0.000 0.426 50 F N -2.583 117.353 119.950 -0.023 0.000 2.532 50 F HA 0.313 4.840 4.527 -0.001 0.000 0.321 50 F C -1.145 174.718 175.800 0.106 0.000 1.089 50 F CA -2.845 55.148 58.000 -0.012 0.000 0.926 50 F CB 1.854 40.746 39.000 -0.180 0.000 1.168 50 F HN -0.342 7.979 8.300 0.036 0.000 0.459 51 P HA 0.144 4.649 4.420 0.143 0.000 0.237 51 P C -1.833 175.570 177.300 0.172 0.000 1.788 51 P CA 0.217 63.416 63.100 0.165 0.000 1.061 51 P CB -1.410 30.360 31.700 0.117 0.000 1.967 52 V N 0.323 120.364 119.914 0.211 0.000 6.115 52 V HA 0.235 4.429 4.120 0.123 0.000 0.076 52 V C -0.522 175.655 176.094 0.138 0.000 0.976 52 V CA -0.661 61.742 62.300 0.173 0.000 1.228 52 V CB 0.562 32.503 31.823 0.197 0.000 2.358 52 V HN -0.281 8.026 8.190 0.264 0.042 0.383 53 D N -0.002 120.469 120.400 0.119 0.000 2.278 53 D HA -0.016 4.631 4.640 0.011 0.000 0.228 53 D C -0.162 176.044 176.300 -0.157 0.000 1.364 53 D CA 0.042 54.046 54.000 0.006 0.000 1.345 53 D CB 1.155 41.956 40.800 0.002 0.000 1.961 53 D HN 0.066 8.538 8.370 0.170 0.000 0.396 54 G N 0.896 109.612 108.800 -0.140 0.000 2.542 54 G HA2 -0.269 3.619 3.960 -0.120 0.000 0.235 54 G HA3 -0.269 3.262 3.960 -0.770 -0.033 0.235 54 G C -2.096 172.701 174.900 -0.172 0.000 1.286 54 G CA -0.372 44.551 45.100 -0.295 0.000 0.904 54 G HN -0.248 8.036 8.290 -0.011 0.000 0.577 55 P HA -0.009 4.098 4.420 -0.521 0.000 0.266 55 P C -1.725 175.491 177.300 -0.139 0.000 1.215 55 P CA 0.066 63.011 63.100 -0.258 0.000 0.763 55 P CB 0.434 32.074 31.700 -0.100 0.000 0.806 56 Y N -0.484 119.840 120.300 0.040 0.000 2.316 56 Y HA 0.333 4.902 4.550 -0.075 -0.064 0.324 56 Y C -0.501 175.358 175.900 -0.067 0.000 1.267 56 Y CA -3.148 54.939 58.100 -0.021 0.000 1.311 56 Y CB 1.192 39.659 38.460 0.011 0.000 1.267 56 Y HN -0.115 7.627 8.280 -0.896 0.000 0.516 57 Q N -3.115 116.678 119.800 -0.011 0.000 2.451 57 Q HA 0.445 4.927 4.340 -0.052 -0.174 0.281 57 Q C -0.557 175.354 176.000 -0.149 0.000 1.099 57 Q CA -1.578 54.129 55.803 -0.160 0.000 0.806 57 Q CB 3.943 32.352 28.738 -0.548 0.000 1.419 57 Q HN 0.534 8.769 8.270 -0.059 0.000 0.427 58 E N -0.183 119.968 120.200 -0.082 0.000 2.314 58 E HA 0.159 4.424 4.350 -0.142 0.000 0.262 58 E C -1.048 175.693 176.600 0.234 0.000 1.093 58 E CA -0.179 56.231 56.400 0.017 0.000 0.908 58 E CB 2.355 32.153 29.700 0.163 0.000 1.091 58 E HN -0.159 8.147 8.360 -0.090 0.000 0.425 59 F N 0.759 120.727 119.950 0.030 0.000 3.240 59 F HA 0.257 4.845 4.527 0.103 0.000 0.370 59 F C -3.390 172.371 175.800 -0.065 0.000 1.271 59 F CA -2.393 55.620 58.000 0.022 0.000 1.224 59 F CB 3.467 42.457 39.000 -0.016 0.000 1.624 59 F HN -0.190 8.183 8.300 0.122 0.000 0.658 60 P HA 0.190 4.472 4.420 -0.229 0.000 0.282 60 P C -1.994 175.119 177.300 -0.312 0.000 1.262 60 P CA -0.527 62.339 63.100 -0.389 0.000 0.773 60 P CB 0.753 32.064 31.700 -0.649 0.000 0.879 61 I N 3.574 124.049 120.570 -0.160 0.000 3.110 61 I HA 0.009 4.169 4.170 -0.016 0.000 0.314 61 I C -1.610 174.463 176.117 -0.074 0.000 1.020 61 I CA -0.396 60.831 61.300 -0.121 0.000 1.169 61 I CB 2.133 39.938 38.000 -0.326 0.000 1.437 61 I HN -0.317 7.801 8.210 -0.153 0.000 0.595 62 K N 0.727 121.129 120.400 0.004 0.000 2.523 62 K HA 0.347 4.741 4.320 0.122 0.000 0.257 62 K C -0.804 175.956 176.600 0.266 0.000 0.932 62 K CA -1.226 55.126 56.287 0.108 0.000 0.812 62 K CB 3.273 35.795 32.500 0.036 0.000 1.326 62 K HN 0.254 8.482 8.250 -0.036 0.000 0.433 63 S N 4.129 119.993 115.700 0.274 0.000 3.983 63 S HA 0.041 4.722 4.470 0.352 0.000 0.194 63 S C -0.356 174.306 174.600 0.103 0.000 1.464 63 S CA -0.004 58.327 58.200 0.217 0.000 1.021 63 S CB -1.983 61.243 63.200 0.044 0.000 1.424 63 S HN 0.481 8.900 8.310 0.182 0.000 0.473 64 G N 3.297 112.164 108.800 0.112 0.000 3.990 64 G HA2 0.033 4.023 3.960 0.049 0.000 0.204 64 G HA3 0.033 4.019 3.960 0.043 0.000 0.204 64 G C -1.444 173.497 174.900 0.069 0.000 1.420 64 G CA 0.660 45.798 45.100 0.063 0.000 0.942 64 G HN -0.359 7.952 8.290 0.157 0.074 0.606 65 G N -1.199 107.650 108.800 0.083 0.000 2.348 65 G HA2 -0.026 4.135 3.960 0.089 0.000 0.296 65 G HA3 -0.026 3.976 3.960 0.070 0.000 0.296 65 G C -2.415 172.556 174.900 0.118 0.000 1.258 65 G CA 0.118 45.270 45.100 0.087 0.000 0.868 65 G HN -0.805 7.539 8.290 0.089 0.000 0.488 66 V N 1.087 121.093 119.914 0.154 0.000 2.963 66 V HA -0.057 4.275 4.120 0.354 0.000 0.306 66 V C -0.080 176.183 176.094 0.282 0.000 1.077 66 V CA -0.246 62.225 62.300 0.286 0.000 1.124 66 V CB 0.535 32.528 31.823 0.283 0.000 0.987 66 V HN -0.110 8.154 8.190 0.125 0.000 0.487 67 Y N 4.477 124.922 120.300 0.242 0.000 2.800 67 Y HA -0.341 4.107 4.550 -0.170 0.000 0.401 67 Y C -0.079 175.822 175.900 0.001 0.000 1.040 67 Y CA 1.307 59.408 58.100 0.002 0.000 1.529 67 Y CB -0.173 38.276 38.460 -0.018 0.000 0.998 67 Y HN 0.298 9.005 8.280 0.712 0.000 0.517 68 T N 4.130 118.348 114.554 -0.561 0.000 3.174 68 T HA 0.025 4.002 4.350 -0.622 0.000 0.252 68 T C 0.058 174.384 174.700 -0.625 0.000 0.984 68 T CA -0.193 61.568 62.100 -0.565 0.000 1.113 68 T CB 2.020 70.744 68.868 -0.239 0.000 1.088 68 T HN 0.053 8.118 8.240 -0.290 0.000 0.442 69 G N 3.716 112.314 108.800 -0.337 0.000 2.520 69 G HA2 -0.145 3.782 3.960 -0.056 0.000 0.264 69 G HA3 -0.145 3.760 3.960 -0.092 0.000 0.264 69 G C 0.605 175.439 174.900 -0.109 0.000 1.140 69 G CA -0.227 44.791 45.100 -0.136 0.000 1.012 69 G HN -0.069 8.077 8.290 -0.241 0.000 0.511 70 G N -0.286 108.453 108.800 -0.102 0.000 2.417 70 G HA2 -0.062 3.854 3.960 -0.072 0.000 0.212 70 G HA3 -0.062 3.856 3.960 -0.069 0.000 0.212 70 G C -1.088 173.778 174.900 -0.057 0.000 1.187 70 G CA 0.120 45.176 45.100 -0.074 0.000 0.804 70 G HN 0.255 8.479 8.290 -0.110 0.000 0.534 71 S N -1.674 113.988 115.700 -0.064 0.000 3.031 71 S HA -0.181 4.243 4.470 -0.076 0.000 0.856 71 S C -1.852 172.720 174.600 -0.047 0.000 0.982 71 S CA -0.307 57.858 58.200 -0.057 0.000 1.334 71 S CB -0.415 62.763 63.200 -0.037 0.000 0.950 71 S HN -0.083 8.181 8.310 -0.077 0.000 0.240 72 P HA 0.033 4.414 4.420 -0.065 0.000 0.272 72 P C -0.818 176.415 177.300 -0.112 0.000 1.254 72 P CA -0.236 62.820 63.100 -0.073 0.000 0.795 72 P CB 0.649 32.309 31.700 -0.065 0.000 1.022 73 G N -2.137 106.557 108.800 -0.176 0.000 4.729 73 G HA2 0.157 4.015 3.960 -0.171 0.000 0.258 73 G HA3 0.157 3.966 3.960 -0.252 0.000 0.258 73 G C -0.197 174.487 174.900 -0.359 0.000 1.188 73 G CA -0.136 44.828 45.100 -0.227 0.000 0.866 73 G HN -0.114 8.063 8.290 -0.189 0.000 0.562 74 A N 0.838 123.424 122.820 -0.389 0.000 1.858 74 A HA -0.164 3.231 4.320 -1.541 0.000 0.216 74 A C 0.178 177.580 177.584 -0.303 0.000 1.190 74 A CA 1.378 53.036 52.037 -0.631 0.000 0.617 74 A CB 0.133 18.969 19.000 -0.274 0.000 0.827 74 A HN -0.070 7.934 8.150 -0.244 0.000 0.443 75 D N -0.026 120.327 120.400 -0.078 0.000 2.401 75 D HA -0.059 4.773 4.640 0.124 -0.118 0.254 75 D C -0.877 175.412 176.300 -0.019 0.000 1.192 75 D CA 1.805 55.839 54.000 0.056 0.000 0.885 75 D CB -0.152 40.771 40.800 0.206 0.000 1.147 75 D HN -0.261 8.068 8.370 -0.069 0.000 0.478 76 R N 2.704 123.216 120.500 0.019 0.000 2.533 76 R HA 0.395 4.765 4.340 -0.091 -0.085 0.288 76 R C -1.865 174.374 176.300 -0.102 0.000 1.039 76 R CA -0.986 55.085 56.100 -0.048 0.000 0.909 76 R CB 3.490 33.791 30.300 0.002 0.000 1.195 76 R HN 0.867 9.192 8.270 0.092 0.000 0.438 77 V N 0.583 120.447 119.914 -0.084 0.000 2.644 77 V HA 0.557 4.681 4.120 -0.168 -0.105 0.295 77 V C -2.229 173.745 176.094 -0.199 0.000 1.053 77 V CA -2.105 60.126 62.300 -0.115 0.000 0.987 77 V CB 1.212 33.031 31.823 -0.006 0.000 1.006 77 V HN 0.286 8.463 8.190 -0.023 0.000 0.472 78 V N 2.199 121.846 119.914 -0.446 0.000 2.638 78 V HA 0.571 4.614 4.120 -0.332 -0.123 0.306 78 V C -0.588 175.145 176.094 -0.602 0.000 1.052 78 V CA -1.665 60.309 62.300 -0.543 0.000 0.885 78 V CB 2.603 33.946 31.823 -0.799 0.000 0.999 78 V HN 0.337 8.174 8.190 -0.588 0.000 0.424 79 I N 1.655 122.009 120.570 -0.360 0.000 3.237 79 I HA 0.701 4.840 4.170 -0.327 -0.165 0.308 79 I C -2.135 173.907 176.117 -0.126 0.000 1.093 79 I CA -3.031 58.116 61.300 -0.255 0.000 1.001 79 I CB 3.975 41.881 38.000 -0.157 0.000 1.245 79 I HN 0.760 8.810 8.210 -0.267 0.000 0.485 80 N N 0.256 118.928 118.700 -0.047 0.000 2.489 80 N HA 0.323 5.124 4.740 0.101 0.000 0.284 80 N C 0.052 175.588 175.510 0.044 0.000 1.158 80 N CA -1.171 51.902 53.050 0.038 0.000 0.965 80 N CB 1.075 39.588 38.487 0.043 0.000 1.195 80 N HN 0.474 8.816 8.380 -0.063 0.000 0.506 81 T N 1.478 116.078 114.554 0.076 0.000 4.320 81 T HA -0.044 4.440 4.350 0.223 0.000 0.221 81 T C -0.975 173.791 174.700 0.109 0.000 0.896 81 T CA 0.739 62.931 62.100 0.152 0.000 0.928 81 T CB -1.647 67.346 68.868 0.209 0.000 1.369 81 T HN 0.357 8.631 8.240 0.057 0.000 0.836 82 N N 2.010 120.759 118.700 0.082 0.000 2.796 82 N HA 0.036 4.805 4.740 0.048 0.000 0.334 82 N C -1.742 173.789 175.510 0.034 0.000 1.095 82 N CA 1.176 54.255 53.050 0.049 0.000 1.617 82 N CB 0.662 39.168 38.487 0.031 0.000 0.807 82 N HN -0.132 8.212 8.380 0.076 0.082 1.462 83 c N -1.392 117.217 118.600 0.015 0.000 4.025 83 c HA 0.139 4.698 4.570 -0.018 0.000 0.318 83 c C -1.446 172.639 174.090 -0.009 0.000 2.299 83 c CA -0.267 56.057 56.329 -0.009 0.000 1.527 83 c CB 0.675 43.173 42.510 -0.020 0.000 2.974 83 c HN -0.001 8.241 8.230 0.019 0.000 0.508 84 E N 0.239 120.444 120.200 0.007 0.000 2.283 84 E HA 0.120 4.491 4.350 0.035 0.000 0.278 84 E C -1.758 174.855 176.600 0.021 0.000 1.027 84 E CA -0.927 55.489 56.400 0.026 0.000 0.843 84 E CB 1.758 31.478 29.700 0.033 0.000 1.062 84 E HN -0.507 7.860 8.360 0.012 0.000 0.401 85 Y N 6.126 126.367 120.300 -0.100 0.000 2.465 85 Y HA -0.168 4.272 4.550 -0.184 0.000 0.331 85 Y C -1.289 174.504 175.900 -0.179 0.000 1.102 85 Y CA 0.342 58.351 58.100 -0.152 0.000 1.358 85 Y CB 0.364 38.744 38.460 -0.133 0.000 1.213 85 Y HN 0.337 8.722 8.280 0.176 0.000 0.525 86 A N 8.807 131.153 122.820 -0.789 0.000 1.871 86 A HA 0.054 4.127 4.320 -0.412 0.000 0.211 86 A C -1.055 175.783 177.584 -1.243 0.000 1.207 86 A CA 0.867 52.385 52.037 -0.864 0.000 0.620 86 A CB 1.591 19.960 19.000 -1.052 0.000 0.860 86 A HN 0.522 8.069 8.150 -0.840 0.099 0.450 87 G N -4.751 102.966 108.800 -1.804 0.000 2.430 87 G HA2 0.088 3.536 3.960 -0.852 0.000 0.300 87 G HA3 0.088 3.623 3.960 -0.708 0.000 0.300 87 G C -3.457 170.925 174.900 -0.863 0.000 1.330 87 G CA 0.520 44.913 45.100 -1.178 0.000 0.813 87 G HN -0.598 6.599 8.290 -1.821 0.000 0.487 88 A N -0.831 121.876 122.820 -0.189 0.000 2.375 88 A HA 0.913 5.277 4.320 -0.159 -0.140 0.295 88 A C -2.106 175.473 177.584 -0.008 0.000 1.066 88 A CA -1.385 50.626 52.037 -0.044 0.000 0.722 88 A CB 2.806 21.907 19.000 0.168 0.000 1.206 88 A HN 0.219 8.376 8.150 0.013 0.000 0.435 89 I N -3.094 117.417 120.570 -0.099 0.000 2.957 89 I HA 1.049 5.311 4.170 -0.035 -0.113 0.310 89 I C -1.838 174.408 176.117 0.213 0.000 1.063 89 I CA -2.547 58.689 61.300 -0.106 0.000 1.033 89 I CB 4.343 41.938 38.000 -0.676 0.000 1.230 89 I HN 0.660 8.779 8.210 -0.151 0.000 0.447 90 T N -0.134 114.673 114.554 0.421 0.000 2.885 90 T HA 0.515 5.306 4.350 0.349 -0.231 0.322 90 T C -0.194 174.613 174.700 0.179 0.000 1.387 90 T CA -1.989 60.306 62.100 0.325 0.000 1.041 90 T CB 2.197 71.180 68.868 0.192 0.000 1.287 90 T HN 0.310 8.792 8.240 0.403 0.000 0.491 91 H N 6.121 125.034 119.070 -0.261 0.000 2.551 91 H HA 0.216 4.658 4.556 -0.397 -0.124 0.266 91 H C 1.940 177.196 175.328 -0.119 0.000 0.977 91 H CA 1.168 57.020 56.048 -0.325 0.000 1.163 91 H CB 0.236 29.765 29.762 -0.389 0.000 1.381 91 H HN 0.438 8.474 8.280 -0.150 0.154 0.581 92 T N 3.202 117.792 114.554 0.061 0.000 2.536 92 T HA -0.356 4.011 4.350 0.029 0.000 0.263 92 T C 1.108 175.834 174.700 0.043 0.000 1.115 92 T CA 4.123 66.250 62.100 0.046 0.000 1.180 92 T CB -0.225 68.674 68.868 0.052 0.000 0.864 92 T HN -0.491 7.730 8.240 0.062 0.057 0.419 93 G N -1.011 107.826 108.800 0.061 0.000 3.314 93 G HA2 0.116 4.101 3.960 0.041 0.000 0.238 93 G HA3 0.116 4.118 3.960 0.069 0.000 0.238 93 G C -1.546 173.387 174.900 0.055 0.000 1.184 93 G CA -0.604 44.530 45.100 0.057 0.000 0.806 93 G HN 0.173 8.512 8.290 0.082 0.000 0.536 94 A N 0.804 123.648 122.820 0.039 0.000 2.298 94 A HA 0.265 4.610 4.320 0.042 0.000 0.302 94 A C -0.421 177.151 177.584 -0.020 0.000 1.177 94 A CA -1.468 50.577 52.037 0.013 0.000 0.912 94 A CB 1.475 20.451 19.000 -0.039 0.000 1.331 94 A HN -0.518 7.440 8.150 0.037 0.214 0.504 95 S N 0.823 116.498 115.700 -0.041 0.000 3.548 95 S HA -0.035 4.419 4.470 -0.027 0.000 0.195 95 S C 0.436 174.987 174.600 -0.081 0.000 1.432 95 S CA -1.009 57.164 58.200 -0.044 0.000 1.087 95 S CB -2.408 60.776 63.200 -0.028 0.000 1.337 95 S HN 0.342 8.628 8.310 -0.041 0.000 0.505 96 G N 5.590 114.339 108.800 -0.086 0.000 4.610 96 G HA2 -0.554 3.381 3.960 -0.041 0.000 0.323 96 G HA3 -0.554 3.365 3.960 -0.067 0.000 0.323 96 G C 0.664 175.431 174.900 -0.223 0.000 1.377 96 G CA 1.569 46.615 45.100 -0.090 0.000 1.023 96 G HN -0.173 8.016 8.290 -0.060 0.066 0.755 97 N N 4.782 123.331 118.700 -0.250 0.000 2.354 97 N HA 0.004 4.481 4.740 -0.438 0.000 0.179 97 N C 0.622 175.766 175.510 -0.611 0.000 1.021 97 N CA 0.163 52.982 53.050 -0.384 0.000 0.887 97 N CB 0.133 38.521 38.487 -0.165 0.000 0.974 97 N HN -0.142 8.144 8.380 -0.157 0.000 0.437 98 N N 0.742 119.209 118.700 -0.388 0.000 2.255 98 N HA -0.086 4.596 4.740 -0.097 0.000 0.253 98 N C -1.438 173.846 175.510 -0.377 0.000 1.313 98 N CA 0.870 53.786 53.050 -0.224 0.000 0.912 98 N CB 0.639 39.088 38.487 -0.062 0.000 1.145 98 N HN -0.810 7.383 8.380 -0.266 0.027 0.511 99 F N -4.295 115.652 119.950 -0.006 0.000 2.629 99 F HA 0.232 4.938 4.527 0.065 -0.140 0.316 99 F C -0.334 175.594 175.800 0.213 0.000 1.081 99 F CA -0.957 57.082 58.000 0.065 0.000 0.954 99 F CB 4.581 43.569 39.000 -0.019 0.000 1.337 99 F HN -0.202 8.258 8.300 0.267 0.000 0.474 100 V N -3.501 116.680 119.914 0.444 0.000 3.181 100 V HA 0.402 4.879 4.120 0.596 0.000 0.308 100 V C -2.189 174.114 176.094 0.349 0.000 1.214 100 V CA -2.753 59.801 62.300 0.423 0.000 1.053 100 V CB 3.128 35.105 31.823 0.256 0.000 1.069 100 V HN 0.378 8.842 8.190 0.457 0.000 0.441 101 G N -1.521 107.533 108.800 0.423 0.000 2.367 101 G HA2 0.270 4.360 3.960 0.218 0.000 0.314 101 G HA3 0.270 4.470 3.960 0.401 0.000 0.314 101 G C -0.174 174.855 174.900 0.215 0.000 1.130 101 G CA -1.158 44.136 45.100 0.323 0.000 0.864 101 G HN 0.024 8.567 8.290 0.422 0.000 0.486 102 c N 2.458 121.169 118.600 0.185 0.000 2.644 102 c HA 0.030 4.768 4.570 0.157 -0.073 0.330 102 c C 0.575 174.759 174.090 0.157 0.000 1.606 102 c CA -0.553 55.877 56.329 0.169 0.000 2.115 102 c CB 1.223 43.844 42.510 0.185 0.000 1.990 102 c HN 0.125 8.460 8.230 0.175 0.000 0.581 103 S N 0.716 116.497 115.700 0.135 0.000 2.481 103 S HA -0.163 4.369 4.470 0.103 0.000 0.282 103 S C 0.746 175.418 174.600 0.119 0.000 1.243 103 S CA 1.622 59.888 58.200 0.109 0.000 1.078 103 S CB -0.322 62.927 63.200 0.080 0.000 0.916 103 S HN -0.131 8.227 8.310 0.136 0.034 0.495 104 G N 7.527 116.398 108.800 0.119 0.000 2.339 104 G HA2 -0.299 3.722 3.960 0.101 0.000 0.209 104 G HA3 -0.299 3.738 3.960 0.128 0.000 0.209 104 G C -0.531 174.468 174.900 0.165 0.000 1.015 104 G CA 0.089 45.265 45.100 0.126 0.000 0.635 104 G HN 0.120 8.477 8.290 0.111 0.000 0.499 105 T N 5.832 120.505 114.554 0.199 0.000 2.832 105 T HA 0.031 4.533 4.350 0.254 0.000 0.296 105 T C -1.221 173.616 174.700 0.228 0.000 0.968 105 T CA 1.329 63.575 62.100 0.244 0.000 1.107 105 T CB 0.540 69.570 68.868 0.270 0.000 0.916 105 T HN -0.403 7.866 8.240 0.193 0.086 0.517 106 N N 0.000 118.826 118.700 0.209 0.000 1.763 106 N HA 0.000 4.833 4.740 0.156 0.000 0.220 106 N CA 0.000 53.128 53.050 0.130 0.000 0.885 106 N CB 0.000 38.537 38.487 0.084 0.000 1.341 106 N HN 0.000 8.511 8.380 0.218 0.000 0.667