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 1qo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE YGHcVTDSGV VYSVGMQWLK TQGNKQMLcT cLGNGVScQE TAVTQTYGGN DATA SEQUENCE SNGEPcVLPF TYNGRTFYSc TTEGRQDGHL WcSTTSNYEQ DQKYSFcTDH DATA SEQUENCE T 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 1 Y HA 0.000 4.576 4.550 0.044 0.000 0.201 1 Y C 0.000 175.950 175.900 0.083 0.000 1.272 1 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 1 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 2 G N 0.711 109.607 108.800 0.160 0.000 4.244 2 G HA2 -0.365 3.678 3.960 0.138 0.000 0.222 2 G HA3 -0.365 3.636 3.960 0.068 0.000 0.222 2 G C -0.986 173.975 174.900 0.102 0.000 1.665 2 G CA -0.336 44.834 45.100 0.117 0.000 1.315 2 G HN 0.102 8.447 8.290 0.091 0.000 0.637 3 H N 3.843 122.965 119.070 0.087 0.000 3.016 3 H HA -0.150 4.516 4.556 0.083 -0.060 0.345 3 H C -0.477 174.904 175.328 0.088 0.000 1.066 3 H CA 2.072 58.167 56.048 0.079 0.000 1.390 3 H CB 0.192 29.987 29.762 0.056 0.000 1.344 3 H HN -0.093 8.411 8.280 0.375 0.000 0.605 4 c N 3.980 122.703 118.600 0.205 0.000 2.298 4 c HA 0.328 5.000 4.570 0.170 0.000 0.323 4 c C -1.832 172.360 174.090 0.171 0.000 1.284 4 c CA -2.084 54.364 56.329 0.198 0.000 1.577 4 c CB 0.211 42.874 42.510 0.256 0.000 2.249 4 c HN 0.131 8.409 8.230 0.188 0.065 0.497 5 V N 2.127 122.114 119.914 0.123 0.000 2.656 5 V HA 0.762 5.121 4.120 0.003 -0.237 0.307 5 V C 1.201 177.338 176.094 0.073 0.000 1.051 5 V CA -2.193 60.139 62.300 0.053 0.000 0.893 5 V CB 2.638 34.472 31.823 0.020 0.000 0.999 5 V HN 0.258 8.524 8.190 0.126 0.000 0.426 6 T N 3.936 118.517 114.554 0.045 0.000 3.163 6 T HA 0.002 4.427 4.350 0.124 0.000 0.252 6 T C 0.398 175.125 174.700 0.045 0.000 1.056 6 T CA -0.955 61.195 62.100 0.084 0.000 0.947 6 T CB 0.330 69.269 68.868 0.117 0.000 1.016 6 T HN 0.420 8.649 8.240 -0.018 0.000 0.554 7 D N -1.278 119.133 120.400 0.018 0.000 3.046 7 D HA -0.233 4.407 4.640 0.000 0.000 0.210 7 D C -0.129 176.168 176.300 -0.005 0.000 1.124 7 D CA 1.313 55.317 54.000 0.008 0.000 0.986 7 D CB -0.670 40.142 40.800 0.020 0.000 1.118 7 D HN 0.023 8.310 8.370 0.011 0.090 0.416 8 S N -2.849 112.841 115.700 -0.017 0.000 2.540 8 S HA 0.196 4.657 4.470 -0.015 0.000 0.218 8 S C 0.614 175.180 174.600 -0.057 0.000 0.977 8 S CA 0.348 58.532 58.200 -0.026 0.000 0.918 8 S CB 0.983 64.176 63.200 -0.012 0.000 0.806 8 S HN -0.344 7.872 8.310 -0.021 0.082 0.496 9 G N 0.390 109.141 108.800 -0.080 0.000 2.352 9 G HA2 -0.276 3.629 3.960 -0.093 0.000 0.204 9 G HA3 -0.276 3.633 3.960 -0.086 0.000 0.204 9 G C -1.099 173.696 174.900 -0.174 0.000 1.004 9 G CA 0.047 45.085 45.100 -0.104 0.000 0.648 9 G HN -0.341 7.854 8.290 -0.072 0.052 0.491 10 V N 3.892 123.655 119.914 -0.252 0.000 2.390 10 V HA -0.150 3.698 4.120 -0.453 0.000 0.260 10 V C -0.768 175.013 176.094 -0.522 0.000 1.043 10 V CA 0.709 62.712 62.300 -0.496 0.000 1.047 10 V CB -0.470 30.906 31.823 -0.746 0.000 1.066 10 V HN -0.134 7.866 8.190 -0.201 0.069 0.481 11 V N 9.015 128.705 119.914 -0.374 0.000 2.153 11 V HA -0.150 3.897 4.120 -0.123 0.000 0.250 11 V C -0.588 175.415 176.094 -0.151 0.000 1.334 11 V CA -1.050 61.137 62.300 -0.188 0.000 1.249 11 V CB -2.250 29.516 31.823 -0.095 0.000 1.371 11 V HN -0.093 7.900 8.190 -0.328 0.000 0.498 12 Y N 4.237 124.457 120.300 -0.133 0.000 2.153 12 Y HA -0.224 4.253 4.550 -0.123 0.000 0.383 12 Y C 0.417 176.298 175.900 -0.030 0.000 1.281 12 Y CA 1.805 59.823 58.100 -0.137 0.000 1.804 12 Y CB 0.872 39.135 38.460 -0.328 0.000 1.546 12 Y HN 0.339 8.439 8.280 -0.242 0.035 0.694 13 S N -3.194 112.584 115.700 0.129 0.000 2.541 13 S HA 0.155 4.433 4.470 -0.321 0.000 0.280 13 S C -1.769 172.817 174.600 -0.023 0.000 1.112 13 S CA -1.358 56.760 58.200 -0.137 0.000 0.925 13 S CB 3.225 66.270 63.200 -0.259 0.000 1.067 13 S HN 0.316 8.778 8.310 0.253 0.000 0.479 14 V N 5.274 125.148 119.914 -0.066 0.000 2.726 14 V HA -0.455 3.682 4.120 0.028 0.000 0.251 14 V C 0.656 176.745 176.094 -0.008 0.000 0.966 14 V CA 0.851 63.145 62.300 -0.010 0.000 1.185 14 V CB -1.630 30.183 31.823 -0.018 0.000 1.006 14 V HN 0.459 8.558 8.190 -0.151 0.000 0.473 15 G N 8.625 117.435 108.800 0.018 0.000 2.247 15 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.111 15 G HA3 -0.275 3.669 3.960 -0.027 0.000 0.111 15 G C -0.773 174.143 174.900 0.027 0.000 1.045 15 G CA -0.202 44.897 45.100 -0.002 0.000 0.715 15 G HN -0.273 8.049 8.290 0.053 -0.001 0.485 16 M N -0.711 118.946 119.600 0.096 0.000 3.170 16 M HA 0.029 4.578 4.480 0.116 0.000 0.263 16 M C -0.889 175.525 176.300 0.189 0.000 1.153 16 M CA -0.728 54.672 55.300 0.167 0.000 0.949 16 M CB 0.477 33.245 32.600 0.280 0.000 1.291 16 M HN -0.918 7.450 8.290 0.130 0.000 0.550 17 Q N 0.231 120.022 119.800 -0.015 0.000 2.757 17 Q HA -0.323 3.744 4.340 -0.454 0.000 0.366 17 Q C -0.646 175.271 176.000 -0.138 0.000 1.083 17 Q CA 1.402 57.054 55.803 -0.252 0.000 1.146 17 Q CB -0.040 28.490 28.738 -0.346 0.000 1.060 17 Q HN -0.246 7.935 8.270 -0.045 0.062 0.416 18 W N 0.971 121.997 121.300 -0.457 0.000 3.179 18 W HA 0.343 4.984 4.660 -0.032 0.000 0.372 18 W C -2.761 173.589 176.519 -0.282 0.000 1.137 18 W CA -2.479 54.707 57.345 -0.265 0.000 1.100 18 W CB 2.177 31.484 29.460 -0.254 0.000 1.503 18 W HN 0.729 8.324 8.180 -0.976 0.000 0.601 19 L N 0.372 121.775 121.223 0.300 0.000 2.385 19 L HA 0.127 4.390 4.340 -0.128 0.000 0.273 19 L C -1.344 175.725 176.870 0.332 0.000 0.990 19 L CA -0.955 53.994 54.840 0.181 0.000 0.821 19 L CB 2.949 45.232 42.059 0.373 0.000 1.279 19 L HN -0.033 8.569 8.230 0.619 0.000 0.412 20 K N 4.785 125.298 120.400 0.188 0.000 2.267 20 K HA 0.310 4.798 4.320 0.282 0.000 0.246 20 K C -1.630 175.042 176.600 0.121 0.000 0.954 20 K CA -2.278 54.144 56.287 0.226 0.000 0.824 20 K CB 3.583 36.246 32.500 0.272 0.000 1.167 20 K HN 1.015 9.175 8.250 0.027 0.107 0.431 21 T N -0.221 114.400 114.554 0.112 0.000 2.949 21 T HA 0.433 4.927 4.350 0.060 -0.108 0.287 21 T C -0.038 174.698 174.700 0.061 0.000 1.034 21 T CA -2.352 59.792 62.100 0.073 0.000 1.018 21 T CB 2.324 71.233 68.868 0.068 0.000 1.135 21 T HN 0.040 8.359 8.240 0.131 0.000 0.532 22 Q N -0.129 119.697 119.800 0.043 0.000 2.141 22 Q HA 0.231 4.595 4.340 0.040 0.000 0.248 22 Q C 0.293 176.310 176.000 0.030 0.000 0.834 22 Q CA -1.005 54.819 55.803 0.035 0.000 1.096 22 Q CB 0.439 29.192 28.738 0.026 0.000 1.189 22 Q HN 0.149 8.442 8.270 0.039 0.000 0.471 23 G N 0.091 108.910 108.800 0.032 0.000 2.168 23 G HA2 -0.279 3.696 3.960 0.025 0.000 0.257 23 G HA3 -0.279 3.698 3.960 0.029 0.000 0.257 23 G C -0.861 174.053 174.900 0.023 0.000 0.997 23 G CA 0.563 45.680 45.100 0.027 0.000 0.708 23 G HN 0.376 8.625 8.290 0.039 0.064 0.520 24 N N -3.223 115.491 118.700 0.023 0.000 2.482 24 N HA -0.044 4.708 4.740 0.020 0.000 0.323 24 N C -1.070 174.451 175.510 0.019 0.000 0.737 24 N CA 0.452 53.514 53.050 0.020 0.000 0.805 24 N CB 0.955 39.452 38.487 0.016 0.000 2.448 24 N HN -0.019 8.334 8.380 0.026 0.043 1.180 25 K N -0.670 119.742 120.400 0.019 0.000 2.295 25 K HA 0.262 4.591 4.320 0.015 0.000 0.239 25 K C -1.514 175.098 176.600 0.021 0.000 0.991 25 K CA -1.218 55.078 56.287 0.016 0.000 0.845 25 K CB 1.066 33.572 32.500 0.010 0.000 1.197 25 K HN -0.448 7.814 8.250 0.021 0.000 0.441 26 Q N 0.333 120.143 119.800 0.017 0.000 2.214 26 Q HA 0.101 4.460 4.340 0.033 0.000 0.251 26 Q C -1.491 174.512 176.000 0.004 0.000 0.936 26 Q CA 0.004 55.819 55.803 0.021 0.000 0.894 26 Q CB 2.141 30.893 28.738 0.023 0.000 1.252 26 Q HN 0.291 8.568 8.270 0.012 0.000 0.448 27 M N 2.806 122.407 119.600 0.002 0.000 2.307 27 M HA 0.163 4.775 4.480 -0.055 -0.164 0.279 27 M C -2.893 173.356 176.300 -0.085 0.000 1.080 27 M CA 0.052 55.327 55.300 -0.041 0.000 0.964 27 M CB 4.609 37.188 32.600 -0.034 0.000 1.825 27 M HN 0.139 8.443 8.290 0.024 0.000 0.489 28 L N 5.696 126.819 121.223 -0.166 0.000 2.278 28 L HA 0.414 4.647 4.340 -0.292 -0.068 0.287 28 L C -2.643 173.917 176.870 -0.516 0.000 1.072 28 L CA -0.425 54.218 54.840 -0.329 0.000 0.819 28 L CB 1.872 43.715 42.059 -0.360 0.000 1.176 28 L HN 0.049 8.191 8.230 -0.147 0.000 0.435 29 c N 7.534 125.632 118.600 -0.836 0.000 2.355 29 c HA 0.603 4.849 4.570 -0.760 -0.132 0.332 29 c C -1.001 171.850 174.090 -2.066 0.000 1.255 29 c CA -0.831 54.771 56.329 -1.211 0.000 1.792 29 c CB 1.973 43.940 42.510 -0.904 0.000 2.300 29 c HN 0.871 8.601 8.230 -0.833 0.000 0.515 30 T N 4.577 118.272 114.554 -1.431 0.000 2.900 30 T HA 0.428 3.860 4.350 -1.530 0.000 0.303 30 T C -2.142 172.197 174.700 -0.602 0.000 1.142 30 T CA -0.594 60.823 62.100 -1.139 0.000 1.007 30 T CB 4.046 72.538 68.868 -0.627 0.000 1.156 30 T HN 1.309 8.859 8.240 -0.938 0.128 0.490 31 c N 3.667 122.139 118.600 -0.214 0.000 2.258 31 c HA 0.573 5.245 4.570 -0.008 -0.107 0.321 31 c C 0.311 174.388 174.090 -0.023 0.000 1.168 31 c CA -2.430 53.911 56.329 0.021 0.000 1.531 31 c CB -0.562 42.096 42.510 0.247 0.000 2.095 31 c HN 0.360 8.495 8.230 -0.158 0.000 0.449 32 L N 4.567 125.757 121.223 -0.055 0.000 1.946 32 L HA -0.096 4.209 4.340 -0.059 0.000 0.213 32 L C 0.509 177.364 176.870 -0.025 0.000 1.149 32 L CA 1.803 56.612 54.840 -0.052 0.000 0.910 32 L CB -0.084 41.935 42.059 -0.067 0.000 0.939 32 L HN -0.347 7.842 8.230 -0.069 0.000 0.501 33 G N -5.298 103.487 108.800 -0.025 0.000 2.448 33 G HA2 0.105 4.054 3.960 -0.019 0.000 0.205 33 G HA3 0.105 4.061 3.960 -0.008 0.000 0.205 33 G C 0.304 175.191 174.900 -0.022 0.000 1.409 33 G CA 0.333 45.423 45.100 -0.017 0.000 0.562 33 G HN -0.058 8.212 8.290 -0.033 0.000 1.078 34 N N 1.183 119.867 118.700 -0.027 0.000 2.396 34 N HA -0.018 4.701 4.740 -0.035 0.000 0.180 34 N C 0.416 175.910 175.510 -0.026 0.000 1.028 34 N CA 0.773 53.805 53.050 -0.031 0.000 0.893 34 N CB 0.331 38.799 38.487 -0.031 0.000 0.967 34 N HN -0.103 8.259 8.380 -0.030 0.000 0.440 35 G N -1.808 106.983 108.800 -0.015 0.000 2.649 35 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.078 35 G HA3 -0.088 3.878 3.960 0.010 0.000 0.078 35 G C -2.985 171.928 174.900 0.022 0.000 1.110 35 G CA 0.089 45.191 45.100 0.003 0.000 1.269 35 G HN -0.404 7.842 8.290 -0.019 0.033 0.581 36 V N -0.439 119.487 119.914 0.020 0.000 2.610 36 V HA 0.497 4.734 4.120 -0.012 -0.124 0.298 36 V C -1.497 174.566 176.094 -0.052 0.000 1.067 36 V CA -0.617 61.695 62.300 0.020 0.000 0.894 36 V CB 3.625 35.549 31.823 0.168 0.000 1.015 36 V HN 0.071 8.269 8.190 0.012 0.000 0.432 37 S N 5.756 121.370 115.700 -0.144 0.000 2.766 37 S HA 0.376 4.778 4.470 -0.113 0.000 0.307 37 S C -2.466 171.969 174.600 -0.274 0.000 1.121 37 S CA -1.713 56.388 58.200 -0.165 0.000 0.980 37 S CB 1.670 64.782 63.200 -0.145 0.000 1.159 37 S HN 0.706 8.908 8.310 -0.181 0.000 0.546 38 c N -1.786 116.674 118.600 -0.233 0.000 3.320 38 c HA 0.590 5.030 4.570 -0.402 -0.112 0.335 38 c C -1.429 172.536 174.090 -0.207 0.000 1.430 38 c CA -0.723 55.436 56.329 -0.284 0.000 1.271 38 c CB 4.257 46.622 42.510 -0.242 0.000 1.609 38 c HN -0.009 8.119 8.230 -0.171 0.000 0.457 39 Q N 1.197 120.872 119.800 -0.209 0.000 2.363 39 Q HA 0.252 4.514 4.340 -0.130 0.000 0.265 39 Q C -0.888 175.045 176.000 -0.112 0.000 1.032 39 Q CA -1.239 54.474 55.803 -0.151 0.000 0.746 39 Q CB 2.593 31.235 28.738 -0.160 0.000 1.237 39 Q HN 0.845 8.833 8.270 -0.254 0.130 0.475 40 E N 7.723 127.872 120.200 -0.084 0.000 2.529 40 E HA -0.432 3.885 4.350 -0.054 0.000 0.259 40 E C 0.679 177.249 176.600 -0.050 0.000 0.966 40 E CA 2.103 58.468 56.400 -0.059 0.000 0.937 40 E CB 0.159 29.831 29.700 -0.047 0.000 0.923 40 E HN 0.656 8.966 8.360 -0.084 0.000 0.468 41 T N 4.998 119.531 114.554 -0.035 0.000 12.788 41 T HA -0.555 3.842 4.350 -0.013 -0.055 0.415 41 T C 0.033 174.717 174.700 -0.025 0.000 1.469 41 T CA 3.862 65.948 62.100 -0.023 0.000 2.411 41 T CB -0.922 67.932 68.868 -0.023 0.000 2.796 41 T HN 0.733 8.954 8.240 -0.030 0.000 0.707 42 A N -0.808 121.986 122.820 -0.043 0.000 1.344 42 A HA -0.390 3.890 4.320 -0.067 0.000 0.222 42 A C -0.993 176.573 177.584 -0.030 0.000 0.391 42 A CA 2.283 54.293 52.037 -0.046 0.000 1.096 42 A CB -1.773 17.206 19.000 -0.034 0.000 1.468 42 A HN 0.252 8.273 8.150 -0.052 0.098 0.722 43 V N -0.444 119.462 119.914 -0.014 0.000 3.766 43 V HA -0.115 3.998 4.120 -0.011 0.000 0.286 43 V C -0.333 175.756 176.094 -0.008 0.000 1.055 43 V CA 0.738 63.034 62.300 -0.007 0.000 1.060 43 V CB 0.325 32.152 31.823 0.007 0.000 1.210 43 V HN -0.080 8.032 8.190 -0.008 0.074 0.457 44 T N -1.505 113.048 114.554 -0.001 0.000 2.802 44 T HA 0.116 4.469 4.350 0.005 0.000 0.311 44 T C -1.078 173.630 174.700 0.013 0.000 1.405 44 T CA -1.114 60.988 62.100 0.004 0.000 1.016 44 T CB 2.620 71.488 68.868 -0.001 0.000 1.352 44 T HN -0.140 8.102 8.240 0.003 0.000 0.498 45 Q N 0.678 120.497 119.800 0.032 0.000 2.315 45 Q HA -0.049 4.318 4.340 0.046 0.000 0.289 45 Q C -0.187 175.820 176.000 0.012 0.000 1.044 45 Q CA 0.319 56.153 55.803 0.051 0.000 0.920 45 Q CB 0.392 29.190 28.738 0.100 0.000 1.214 45 Q HN 0.312 8.604 8.270 0.037 0.000 0.392 46 T N -1.459 113.100 114.554 0.009 0.000 2.792 46 T HA 0.548 5.018 4.350 -0.222 -0.253 0.280 46 T C -0.925 173.783 174.700 0.014 0.000 0.990 46 T CA -2.578 59.479 62.100 -0.072 0.000 0.960 46 T CB 1.135 69.989 68.868 -0.023 0.000 0.939 46 T HN 0.098 8.362 8.240 0.041 0.000 0.439 47 Y N 0.438 120.829 120.300 0.151 0.000 2.499 47 Y HA 0.246 4.851 4.550 0.093 0.000 0.347 47 Y C 0.013 176.025 175.900 0.188 0.000 0.987 47 Y CA -2.339 55.841 58.100 0.133 0.000 1.044 47 Y CB 1.728 40.252 38.460 0.107 0.000 1.245 47 Y HN -0.716 7.137 8.280 -0.711 0.000 0.461 48 G N 1.064 110.075 108.800 0.352 0.000 2.660 48 G HA2 -0.601 3.576 3.960 0.361 0.000 0.338 48 G HA3 -0.601 3.457 3.960 0.163 0.000 0.338 48 G C -0.184 174.827 174.900 0.186 0.000 1.336 48 G CA 0.635 45.900 45.100 0.276 0.000 0.990 48 G HN 0.251 8.712 8.290 0.285 0.000 0.537 49 G N -0.766 108.189 108.800 0.258 0.000 2.650 49 G HA2 -0.344 3.344 3.960 -0.455 0.000 0.264 49 G HA3 -0.344 3.491 3.960 -0.209 0.000 0.264 49 G C -0.581 174.075 174.900 -0.407 0.000 1.263 49 G CA 0.636 45.611 45.100 -0.209 0.000 0.960 49 G HN -0.056 8.491 8.290 0.429 0.000 0.548 50 N N 2.990 121.264 118.700 -0.710 0.000 2.193 50 N HA 0.217 4.689 4.740 -0.447 0.000 0.210 50 N C 0.054 175.352 175.510 -0.354 0.000 1.215 50 N CA 0.262 52.929 53.050 -0.639 0.000 0.901 50 N CB 2.007 39.833 38.487 -1.103 0.000 1.060 50 N HN 0.049 7.966 8.380 -0.772 0.000 0.508 51 S N -2.055 113.484 115.700 -0.268 0.000 2.730 51 S HA 0.089 4.483 4.470 -0.126 0.000 0.244 51 S C -0.805 173.754 174.600 -0.069 0.000 1.022 51 S CA -0.152 57.965 58.200 -0.138 0.000 1.014 51 S CB 0.683 63.819 63.200 -0.106 0.000 0.963 51 S HN -0.479 7.650 8.310 -0.303 0.000 0.540 52 N N -0.127 118.541 118.700 -0.053 0.000 2.708 52 N HA -0.278 4.471 4.740 0.051 0.021 0.249 52 N C -0.676 174.857 175.510 0.038 0.000 1.097 52 N CA 0.779 53.838 53.050 0.015 0.000 0.710 52 N CB -0.460 38.033 38.487 0.010 0.000 1.032 52 N HN 0.101 8.367 8.380 -0.093 0.058 0.551 53 G N -3.089 105.725 108.800 0.024 0.000 3.285 53 G HA2 -0.367 3.747 3.960 0.068 0.000 0.685 53 G HA3 -0.367 3.572 3.960 0.020 0.034 0.685 53 G C -2.268 172.645 174.900 0.022 0.000 0.938 53 G CA 0.031 45.152 45.100 0.035 0.000 0.778 53 G HN -0.566 7.692 8.290 -0.010 0.026 0.515 54 E N 2.073 122.283 120.200 0.018 0.000 2.422 54 E HA 0.231 4.595 4.350 0.023 0.000 0.280 54 E C -2.884 173.733 176.600 0.027 0.000 1.091 54 E CA -2.621 53.791 56.400 0.019 0.000 0.849 54 E CB 1.462 31.167 29.700 0.009 0.000 1.353 54 E HN -0.434 7.935 8.360 0.016 0.000 0.449 55 P HA 0.124 4.566 4.420 0.037 0.000 0.263 55 P C -0.551 176.778 177.300 0.050 0.000 1.276 55 P CA -0.184 62.938 63.100 0.037 0.000 0.986 55 P CB -0.931 30.789 31.700 0.033 0.000 1.105 56 c N 3.800 122.438 118.600 0.063 0.000 2.905 56 c HA -0.140 4.605 4.570 0.095 -0.118 0.371 56 c C 0.829 174.986 174.090 0.113 0.000 1.299 56 c CA 0.168 56.557 56.329 0.101 0.000 2.016 56 c CB -0.409 42.182 42.510 0.134 0.000 2.596 56 c HN -0.023 8.240 8.230 0.055 0.000 0.747 57 V N 3.619 123.638 119.914 0.175 0.000 2.454 57 V HA 0.225 4.408 4.120 0.106 0.000 0.255 57 V C -2.138 174.095 176.094 0.233 0.000 1.009 57 V CA -0.516 61.882 62.300 0.163 0.000 1.149 57 V CB -0.003 31.904 31.823 0.140 0.000 1.418 57 V HN 1.005 9.218 8.190 0.231 0.115 0.567 58 L N 0.853 122.149 121.223 0.121 0.000 2.304 58 L HA 0.639 5.044 4.340 -0.050 -0.095 0.268 58 L C -2.090 174.665 176.870 -0.192 0.000 1.010 58 L CA -4.145 50.638 54.840 -0.096 0.000 0.813 58 L CB -1.505 40.353 42.059 -0.335 0.000 1.315 58 L HN -0.499 7.783 8.230 0.087 0.000 0.445 59 P HA 0.299 4.456 4.420 -0.744 -0.184 0.276 59 P C -1.432 175.654 177.300 -0.356 0.000 1.243 59 P CA -0.283 62.397 63.100 -0.700 0.000 0.768 59 P CB 0.335 31.125 31.700 -1.517 0.000 0.856 60 F N 2.167 122.098 119.950 -0.032 0.000 2.452 60 F HA 0.355 4.901 4.527 0.033 0.000 0.353 60 F C -1.014 174.889 175.800 0.171 0.000 1.089 60 F CA -2.889 55.150 58.000 0.065 0.000 1.080 60 F CB 1.382 40.434 39.000 0.086 0.000 1.399 60 F HN 0.167 7.708 8.300 -1.265 0.000 0.492 61 T N -0.516 114.414 114.554 0.627 0.000 2.809 61 T HA 0.583 5.458 4.350 0.506 -0.221 0.284 61 T C -1.332 173.754 174.700 0.643 0.000 0.992 61 T CA -0.692 61.723 62.100 0.525 0.000 0.957 61 T CB 1.210 70.249 68.868 0.285 0.000 0.942 61 T HN 0.129 8.711 8.240 0.571 0.000 0.439 62 Y N 7.120 127.800 120.300 0.634 0.000 2.421 62 Y HA 0.084 4.853 4.550 0.365 0.000 0.339 62 Y C -1.496 174.679 175.900 0.457 0.000 0.996 62 Y CA -0.463 57.919 58.100 0.470 0.000 1.046 62 Y CB 3.416 42.012 38.460 0.227 0.000 1.226 62 Y HN -0.098 8.770 8.280 0.979 0.000 0.445 63 N N 7.674 126.154 118.700 -0.368 0.000 2.936 63 N HA -0.382 4.154 4.740 -0.340 0.000 0.236 63 N C -0.131 175.363 175.510 -0.026 0.000 0.930 63 N CA 1.068 53.944 53.050 -0.290 0.000 0.966 63 N CB -0.291 38.033 38.487 -0.272 0.000 1.090 63 N HN 1.208 9.357 8.380 -0.385 0.000 0.592 64 G N -5.166 103.673 108.800 0.064 0.000 2.218 64 G HA2 -0.422 3.560 3.960 0.036 0.000 0.216 64 G HA3 -0.422 3.580 3.960 0.071 0.000 0.216 64 G C -0.532 174.410 174.900 0.070 0.000 0.994 64 G CA -0.060 45.079 45.100 0.065 0.000 0.637 64 G HN 0.337 8.611 8.290 0.119 0.087 0.505 65 R N 0.009 120.565 120.500 0.093 0.000 2.740 65 R HA 0.574 4.882 4.340 -0.054 0.000 0.223 65 R C -1.872 174.375 176.300 -0.089 0.000 1.362 65 R CA -1.629 54.438 56.100 -0.056 0.000 1.069 65 R CB 1.398 31.577 30.300 -0.201 0.000 1.739 65 R HN -0.362 7.945 8.270 0.178 0.069 0.533 66 T N -0.172 114.127 114.554 -0.426 0.000 2.906 66 T HA 0.909 5.484 4.350 0.001 -0.225 0.295 66 T C -0.988 173.217 174.700 -0.824 0.000 1.061 66 T CA -0.659 61.238 62.100 -0.337 0.000 1.000 66 T CB 2.928 71.721 68.868 -0.126 0.000 1.103 66 T HN -0.139 7.787 8.240 -0.523 0.000 0.486 67 F N 1.102 120.866 119.950 -0.310 0.000 2.617 67 F HA 0.268 4.714 4.527 -0.136 0.000 0.325 67 F C -0.936 174.469 175.800 -0.658 0.000 1.179 67 F CA -0.811 56.922 58.000 -0.444 0.000 0.965 67 F CB 2.145 40.809 39.000 -0.560 0.000 1.232 67 F HN 0.477 8.630 8.300 -0.245 0.000 0.461 68 Y N 2.628 122.730 120.300 -0.330 0.000 2.529 68 Y HA -0.103 4.267 4.550 -0.299 0.000 0.290 68 Y C -0.979 174.774 175.900 -0.245 0.000 1.177 68 Y CA 0.268 58.202 58.100 -0.278 0.000 1.305 68 Y CB -0.382 37.963 38.460 -0.191 0.000 1.047 68 Y HN 0.402 8.883 8.280 0.335 0.000 0.522 69 S N -4.992 110.626 115.700 -0.137 0.000 2.694 69 S HA 0.009 4.437 4.470 -0.070 0.000 0.273 69 S C -1.073 173.461 174.600 -0.111 0.000 1.180 69 S CA -1.194 56.951 58.200 -0.092 0.000 0.864 69 S CB 1.544 64.717 63.200 -0.045 0.000 1.198 69 S HN -0.741 7.368 8.310 -0.177 0.095 0.499 70 c N 1.215 119.762 118.600 -0.088 0.000 2.905 70 c HA -0.089 4.524 4.570 -0.211 -0.169 0.371 70 c C 0.374 174.287 174.090 -0.295 0.000 1.299 70 c CA 1.628 57.849 56.329 -0.180 0.000 2.016 70 c CB -0.583 41.860 42.510 -0.112 0.000 2.596 70 c HN 0.442 8.638 8.230 -0.056 0.000 0.747 71 T N -2.113 112.113 114.554 -0.546 0.000 2.886 71 T HA 0.096 4.295 4.350 -0.251 0.000 0.341 71 T C -1.962 172.333 174.700 -0.674 0.000 1.839 71 T CA 0.280 62.061 62.100 -0.532 0.000 1.052 71 T CB 1.472 69.988 68.868 -0.586 0.000 1.715 71 T HN 0.186 8.125 8.240 -0.656 -0.092 0.504 72 T N 0.967 115.379 114.554 -0.237 0.000 3.313 72 T HA 0.277 4.713 4.350 0.142 0.000 0.263 72 T C -0.003 174.777 174.700 0.133 0.000 0.983 72 T CA -0.817 61.299 62.100 0.028 0.000 0.963 72 T CB 0.109 69.038 68.868 0.102 0.000 1.141 72 T HN 0.334 8.494 8.240 -0.134 0.000 0.526 73 E N 1.554 121.814 120.200 0.099 0.000 2.465 73 E HA 0.129 4.612 4.350 0.222 0.000 0.191 73 E C 0.089 176.973 176.600 0.473 0.000 1.053 73 E CA 0.683 57.238 56.400 0.259 0.000 0.869 73 E CB -0.437 29.446 29.700 0.304 0.000 0.977 73 E HN 0.138 8.333 8.360 -0.165 0.066 0.483 74 G N -3.428 105.682 108.800 0.518 0.000 3.192 74 G HA2 0.126 4.137 3.960 0.086 0.000 0.239 74 G HA3 0.126 4.439 3.960 0.588 0.000 0.239 74 G C -1.240 173.728 174.900 0.114 0.000 1.084 74 G CA -0.150 45.172 45.100 0.369 0.000 0.784 74 G HN 0.319 8.904 8.290 0.630 0.083 0.540 75 R N -2.528 118.062 120.500 0.150 0.000 2.831 75 R HA 0.318 4.664 4.340 0.011 0.000 0.266 75 R C -1.516 174.817 176.300 0.055 0.000 1.051 75 R CA -1.408 54.719 56.100 0.046 0.000 0.943 75 R CB 0.952 31.247 30.300 -0.007 0.000 1.228 75 R HN -1.037 7.381 8.270 0.247 0.000 0.467 76 Q N -1.151 118.653 119.800 0.006 0.000 2.155 76 Q HA 0.194 4.554 4.340 0.034 0.000 0.220 76 Q C -0.758 175.228 176.000 -0.024 0.000 0.819 76 Q CA 0.144 55.953 55.803 0.008 0.000 1.032 76 Q CB 0.317 29.060 28.738 0.009 0.000 1.151 76 Q HN 0.364 8.620 8.270 -0.024 0.000 0.487 77 D N -0.763 119.588 120.400 -0.082 0.000 2.566 77 D HA 0.004 4.593 4.640 -0.085 0.000 0.253 77 D C 0.620 176.902 176.300 -0.029 0.000 0.992 77 D CA 0.021 53.929 54.000 -0.152 0.000 0.940 77 D CB 0.163 40.654 40.800 -0.514 0.000 1.095 77 D HN -0.286 7.963 8.370 -0.085 0.070 0.480 78 G N -1.682 107.134 108.800 0.027 0.000 2.155 78 G HA2 -0.234 3.824 3.960 0.163 0.000 0.130 78 G HA3 -0.234 3.803 3.960 0.128 0.000 0.130 78 G C -1.183 173.916 174.900 0.333 0.000 1.027 78 G CA -0.365 44.836 45.100 0.168 0.000 0.705 78 G HN -0.361 7.904 8.290 -0.040 0.000 0.496 79 H N 1.515 120.638 119.070 0.088 0.000 2.723 79 H HA 0.260 4.838 4.556 0.036 0.000 0.294 79 H C -0.534 174.941 175.328 0.245 0.000 1.079 79 H CA -1.865 54.229 56.048 0.078 0.000 1.411 79 H CB -0.312 29.378 29.762 -0.121 0.000 1.439 79 H HN 0.271 9.019 8.280 0.142 -0.382 0.474 80 L N 3.810 125.197 121.223 0.274 0.000 2.453 80 L HA -0.262 4.241 4.340 0.051 -0.132 0.272 80 L C -1.139 175.926 176.870 0.325 0.000 1.182 80 L CA 1.144 56.082 54.840 0.163 0.000 0.858 80 L CB 0.258 42.352 42.059 0.058 0.000 1.120 80 L HN 0.407 8.755 8.230 0.196 0.000 0.474 81 W N 0.106 121.428 121.300 0.036 0.000 3.083 81 W HA 0.754 5.559 4.660 0.027 -0.128 0.333 81 W C -2.394 174.034 176.519 -0.151 0.000 1.217 81 W CA -2.370 54.937 57.345 -0.064 0.000 1.170 81 W CB 2.428 31.707 29.460 -0.302 0.000 1.437 81 W HN 0.282 8.159 8.180 -0.442 0.039 0.557 82 c N -3.375 115.309 118.600 0.141 0.000 3.161 82 c HA 0.612 5.097 4.570 -0.141 0.000 0.330 82 c C -2.046 172.085 174.090 0.069 0.000 1.396 82 c CA -3.108 53.248 56.329 0.044 0.000 1.536 82 c CB 3.074 45.653 42.510 0.115 0.000 1.978 82 c HN 1.020 9.275 8.230 0.266 0.135 0.454 83 S N -0.455 115.177 115.700 -0.113 0.000 2.537 83 S HA 0.614 5.193 4.470 -0.027 -0.126 0.301 83 S C 0.822 175.456 174.600 0.055 0.000 1.092 83 S CA -1.739 56.366 58.200 -0.160 0.000 1.048 83 S CB 2.094 64.917 63.200 -0.629 0.000 1.053 83 S HN 0.144 8.544 8.310 0.150 0.000 0.501 84 T N 0.995 115.587 114.554 0.063 0.000 3.003 84 T HA 0.385 4.781 4.350 0.076 0.000 0.261 84 T C -0.037 174.702 174.700 0.065 0.000 1.003 84 T CA -0.307 61.830 62.100 0.063 0.000 0.917 84 T CB 1.301 70.187 68.868 0.029 0.000 1.084 84 T HN 0.472 8.755 8.240 0.072 0.000 0.522 85 T N 4.506 119.107 114.554 0.079 0.000 2.840 85 T HA 0.239 4.627 4.350 0.064 0.000 0.287 85 T C -0.168 174.597 174.700 0.108 0.000 0.991 85 T CA -0.796 61.351 62.100 0.077 0.000 0.964 85 T CB 2.373 71.274 68.868 0.055 0.000 0.954 85 T HN -0.722 7.572 8.240 0.090 0.000 0.438 86 S N 4.731 120.493 115.700 0.102 0.000 2.434 86 S HA -0.390 4.172 4.470 0.153 0.000 0.243 86 S C 0.271 174.953 174.600 0.136 0.000 1.045 86 S CA 2.598 60.871 58.200 0.122 0.000 1.019 86 S CB 0.026 63.279 63.200 0.089 0.000 0.811 86 S HN 0.428 8.788 8.310 0.083 0.000 0.485 87 N N -0.390 118.376 118.700 0.109 0.000 3.044 87 N HA 0.144 4.961 4.740 0.129 0.000 0.254 87 N C -1.213 174.360 175.510 0.106 0.000 1.253 87 N CA -1.741 51.371 53.050 0.104 0.000 0.944 87 N CB -1.159 37.362 38.487 0.057 0.000 1.217 87 N HN 0.010 8.399 8.380 0.087 0.044 0.498 88 Y N 4.626 124.942 120.300 0.027 0.000 2.457 88 Y HA -0.244 4.293 4.550 -0.021 0.000 0.292 88 Y C 0.238 176.155 175.900 0.029 0.000 1.125 88 Y CA 2.995 61.093 58.100 -0.003 0.000 1.254 88 Y CB 0.573 38.995 38.460 -0.064 0.000 1.012 88 Y HN -0.212 8.237 8.280 0.282 0.000 0.555 89 E N -3.834 116.387 120.200 0.034 0.000 2.511 89 E HA -0.242 4.019 4.350 -0.149 0.000 0.196 89 E C -0.035 176.508 176.600 -0.094 0.000 1.066 89 E CA 1.528 57.904 56.400 -0.039 0.000 0.871 89 E CB -0.615 29.145 29.700 0.100 0.000 0.863 89 E HN 0.364 8.804 8.360 0.182 0.030 0.520 90 Q N -0.905 118.842 119.800 -0.089 0.000 2.477 90 Q HA 0.006 4.304 4.340 -0.071 0.000 0.252 90 Q C 1.222 177.161 176.000 -0.102 0.000 0.869 90 Q CA 1.216 56.975 55.803 -0.072 0.000 0.969 90 Q CB 1.544 30.267 28.738 -0.024 0.000 1.144 90 Q HN -0.588 7.447 8.270 -0.070 0.193 0.577 91 D N -0.700 119.633 120.400 -0.113 0.000 2.338 91 D HA 0.034 4.618 4.640 -0.092 0.000 0.224 91 D C -0.197 175.990 176.300 -0.188 0.000 0.967 91 D CA 1.839 55.773 54.000 -0.110 0.000 0.896 91 D CB 1.143 41.910 40.800 -0.055 0.000 1.028 91 D HN 0.016 8.328 8.370 -0.096 0.000 0.493 92 Q N -7.717 111.884 119.800 -0.332 0.000 2.385 92 Q HA -0.401 3.277 4.340 -1.318 -0.129 0.215 92 Q C -1.355 174.572 176.000 -0.123 0.000 0.671 92 Q CA 0.892 56.379 55.803 -0.527 0.000 1.335 92 Q CB -1.528 26.985 28.738 -0.375 0.000 1.425 92 Q HN -0.683 7.287 8.270 -0.324 0.105 0.781 93 K N -0.277 120.102 120.400 -0.036 0.000 2.351 93 K HA -0.084 4.144 4.320 -0.154 0.000 0.287 93 K C -0.814 175.843 176.600 0.096 0.000 1.068 93 K CA -0.205 56.061 56.287 -0.035 0.000 0.998 93 K CB -1.696 30.783 32.500 -0.035 0.000 0.968 93 K HN -0.091 8.055 8.250 -0.056 0.070 0.464 94 Y N 2.028 122.304 120.300 -0.040 0.000 2.638 94 Y HA 0.821 5.430 4.550 -0.043 -0.084 0.339 94 Y C -2.253 173.541 175.900 -0.177 0.000 1.084 94 Y CA -3.243 54.805 58.100 -0.087 0.000 1.068 94 Y CB 3.376 41.731 38.460 -0.175 0.000 1.294 94 Y HN -0.363 7.650 8.280 -0.446 0.000 0.480 95 S N -2.833 112.972 115.700 0.175 0.000 2.632 95 S HA 0.423 4.754 4.470 -0.232 0.000 0.289 95 S C -1.157 173.484 174.600 0.069 0.000 1.115 95 S CA -1.830 56.362 58.200 -0.012 0.000 0.889 95 S CB 2.969 66.157 63.200 -0.019 0.000 1.116 95 S HN 0.699 9.070 8.310 0.309 0.124 0.486 96 F N -0.576 119.402 119.950 0.046 0.000 2.321 96 F HA 0.783 5.524 4.527 0.127 -0.138 0.318 96 F C 0.048 175.580 175.800 -0.447 0.000 1.129 96 F CA -1.179 56.747 58.000 -0.124 0.000 1.074 96 F CB 2.563 41.439 39.000 -0.207 0.000 1.432 96 F HN -0.477 7.806 8.300 -0.028 0.000 0.502 97 c N -4.664 113.790 118.600 -0.243 0.000 3.082 97 c HA 0.824 5.415 4.570 -0.379 -0.248 0.324 97 c C 0.708 174.786 174.090 -0.019 0.000 1.210 97 c CA -0.543 55.641 56.329 -0.242 0.000 1.366 97 c CB 3.796 46.278 42.510 -0.046 0.000 1.756 97 c HN 0.410 8.635 8.230 -0.008 0.000 0.485 98 T N 1.264 115.941 114.554 0.206 0.000 2.967 98 T HA -0.064 4.516 4.350 0.383 0.000 0.238 98 T C 0.732 175.529 174.700 0.162 0.000 1.024 98 T CA 1.941 64.242 62.100 0.334 0.000 1.234 98 T CB 0.925 70.017 68.868 0.374 0.000 0.931 98 T HN 0.311 8.635 8.240 0.140 0.000 0.417 99 D N -1.521 118.945 120.400 0.110 0.000 3.507 99 D HA -0.259 4.388 4.640 0.013 0.000 0.208 99 D C -0.373 175.945 176.300 0.031 0.000 1.223 99 D CA 2.553 56.581 54.000 0.047 0.000 2.248 99 D CB -1.012 39.815 40.800 0.044 0.000 1.247 99 D HN -0.020 8.421 8.370 0.119 0.000 0.475 100 H N -1.132 117.959 119.070 0.034 0.000 2.302 100 H HA 0.388 4.953 4.556 0.014 0.000 0.252 100 H C -0.368 174.967 175.328 0.012 0.000 1.017 100 H CA 0.575 56.633 56.048 0.018 0.000 1.404 100 H CB 3.063 32.831 29.762 0.010 0.000 1.394 100 H HN 0.124 8.437 8.280 0.186 0.079 0.560 101 T N 0.000 114.654 114.554 0.166 0.000 3.816 101 T HA 0.000 4.377 4.350 0.045 0.000 0.228 101 T CA 0.000 62.127 62.100 0.045 0.000 1.349 101 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 101 T HN 0.000 8.346 8.240 0.177 0.000 0.658