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 1hqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSLVYIAFQ DNDNARYVVE AIIQDNPHAV VQHHPAMIRI EAEKRLEIRR DATA SEQUENCE ETVEENLGRA WDVQEMLVDV ITIGGNVDED DDRFVLEWKN 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N -0.848 114.806 115.700 -0.077 0.000 3.897 2 S HA 0.035 4.376 4.470 -0.215 0.000 0.214 2 S C -0.617 173.776 174.600 -0.345 0.000 1.102 2 S CA -0.253 57.834 58.200 -0.190 0.000 1.116 2 S CB 0.763 63.893 63.200 -0.117 0.000 1.288 2 S HN -0.133 8.148 8.310 -0.048 0.000 0.458 3 S N 4.428 120.052 115.700 -0.127 0.000 2.998 3 S HA -0.142 4.446 4.470 0.197 0.000 0.348 3 S C -1.598 172.907 174.600 -0.159 0.000 1.210 3 S CA 1.693 59.912 58.200 0.032 0.000 1.118 3 S CB 0.143 63.496 63.200 0.255 0.000 0.832 3 S HN -0.113 8.198 8.310 0.002 0.000 0.516 4 L N -1.276 119.656 121.223 -0.484 0.000 2.350 4 L HA 0.416 4.758 4.340 -0.132 -0.081 0.260 4 L C -1.495 175.341 176.870 -0.056 0.000 1.015 4 L CA -2.062 52.605 54.840 -0.287 0.000 0.821 4 L CB 3.173 44.996 42.059 -0.394 0.000 1.370 4 L HN -0.467 7.026 8.230 -1.227 0.000 0.416 5 V N -2.826 117.125 119.914 0.062 0.000 4.198 5 V HA 0.282 4.633 4.120 0.338 -0.028 0.288 5 V C -1.952 174.296 176.094 0.257 0.000 1.363 5 V CA -3.410 59.014 62.300 0.208 0.000 0.908 5 V CB 2.729 34.641 31.823 0.147 0.000 1.293 5 V HN -0.053 7.994 8.190 0.004 0.145 0.463 6 Y N -4.381 115.943 120.300 0.040 0.000 2.469 6 Y HA 0.033 4.589 4.550 -0.002 -0.007 0.335 6 Y C -3.004 172.907 175.900 0.019 0.000 1.313 6 Y CA -0.457 57.654 58.100 0.018 0.000 1.324 6 Y CB 1.521 39.996 38.460 0.025 0.000 1.321 6 Y HN -0.285 8.043 8.280 0.198 0.071 0.477 7 I N -1.485 118.692 120.570 -0.655 0.000 2.619 7 I HA 0.563 4.311 4.170 -0.844 -0.085 0.292 7 I C -2.276 173.501 176.117 -0.566 0.000 1.100 7 I CA -2.104 58.803 61.300 -0.656 0.000 1.043 7 I CB 4.336 42.200 38.000 -0.227 0.000 1.239 7 I HN -0.711 7.177 8.210 -0.333 0.122 0.420 8 A N 2.689 125.181 122.820 -0.546 0.000 2.479 8 A HA 0.596 4.990 4.320 -0.105 -0.137 0.296 8 A C -2.538 174.893 177.584 -0.255 0.000 1.121 8 A CA -2.004 49.883 52.037 -0.250 0.000 0.743 8 A CB 3.857 22.767 19.000 -0.150 0.000 1.323 8 A HN 0.016 7.629 8.150 -0.636 0.156 0.415 9 F N -3.946 115.970 119.950 -0.057 0.000 2.678 9 F HA 0.243 4.861 4.527 -0.036 -0.113 0.308 9 F C -2.018 173.775 175.800 -0.012 0.000 1.118 9 F CA -0.132 57.847 58.000 -0.034 0.000 0.959 9 F CB 5.589 44.569 39.000 -0.032 0.000 1.305 9 F HN -0.201 8.155 8.300 0.093 0.000 0.443 10 Q N 1.648 121.615 119.800 0.278 0.000 2.616 10 Q HA 0.357 4.779 4.340 0.137 0.000 0.250 10 Q C -2.320 173.767 176.000 0.144 0.000 0.991 10 Q CA -1.468 54.426 55.803 0.153 0.000 0.707 10 Q CB 2.414 31.197 28.738 0.076 0.000 1.247 10 Q HN 0.062 8.533 8.270 0.382 0.029 0.491 11 D N 5.456 125.924 120.400 0.114 0.000 2.231 11 D HA -0.104 4.573 4.640 0.062 0.000 0.287 11 D C 0.512 176.837 176.300 0.041 0.000 1.160 11 D CA -0.576 53.459 54.000 0.059 0.000 1.089 11 D CB 1.673 42.484 40.800 0.018 0.000 1.158 11 D HN 0.244 8.685 8.370 0.119 0.000 0.494 12 N N -1.576 117.137 118.700 0.022 0.000 1.824 12 N HA -0.192 4.555 4.740 0.012 0.000 0.236 12 N C -0.706 174.810 175.510 0.010 0.000 1.097 12 N CA 2.015 55.071 53.050 0.011 0.000 1.053 12 N CB 1.104 39.591 38.487 -0.001 0.000 1.409 12 N HN -0.010 8.379 8.380 0.015 0.000 0.500 13 D N -5.598 114.797 120.400 -0.008 0.000 2.399 13 D HA 0.064 4.688 4.640 -0.027 0.000 0.269 13 D C 0.040 176.303 176.300 -0.063 0.000 1.105 13 D CA 0.366 54.343 54.000 -0.038 0.000 0.844 13 D CB 1.014 41.780 40.800 -0.057 0.000 1.372 13 D HN 0.157 8.521 8.370 -0.010 0.000 0.517 14 N N 0.674 119.358 118.700 -0.027 0.000 2.511 14 N HA -0.026 4.692 4.740 -0.037 0.000 0.190 14 N C 1.196 176.737 175.510 0.052 0.000 1.037 14 N CA 1.891 54.938 53.050 -0.006 0.000 0.895 14 N CB 0.434 38.917 38.487 -0.007 0.000 1.149 14 N HN -0.206 8.164 8.380 -0.016 0.000 0.437 15 A N 0.847 123.686 122.820 0.032 0.000 2.009 15 A HA -0.308 4.030 4.320 0.030 0.000 0.222 15 A C 1.899 179.521 177.584 0.063 0.000 1.175 15 A CA 2.970 55.026 52.037 0.032 0.000 0.651 15 A CB -0.793 18.208 19.000 0.001 0.000 0.815 15 A HN 0.446 8.604 8.150 0.014 0.000 0.459 16 R N -2.698 117.858 120.500 0.094 0.000 2.075 16 R HA -0.280 4.122 4.340 0.103 0.000 0.230 16 R C 2.198 178.641 176.300 0.239 0.000 1.140 16 R CA 3.249 59.438 56.100 0.149 0.000 0.928 16 R CB -0.441 29.965 30.300 0.177 0.000 0.834 16 R HN 0.054 8.338 8.270 0.075 0.031 0.429 17 Y N -1.139 119.191 120.300 0.050 0.000 2.181 17 Y HA -0.375 4.227 4.550 0.088 0.000 0.284 17 Y C 2.261 178.185 175.900 0.040 0.000 1.179 17 Y CA 2.374 60.511 58.100 0.061 0.000 1.179 17 Y CB -0.817 37.675 38.460 0.054 0.000 0.973 17 Y HN -0.384 8.132 8.280 0.395 0.000 0.519 18 V N -0.783 119.237 119.914 0.176 0.000 2.231 18 V HA -0.510 3.657 4.120 0.079 0.000 0.248 18 V C 2.025 178.145 176.094 0.043 0.000 1.054 18 V CA 3.975 66.325 62.300 0.083 0.000 1.015 18 V CB -0.998 30.859 31.823 0.056 0.000 0.638 18 V HN -0.310 7.980 8.190 0.192 0.015 0.444 19 V N -2.036 117.900 119.914 0.037 0.000 2.688 19 V HA -0.479 3.641 4.120 0.000 0.000 0.256 19 V C 1.819 177.916 176.094 0.005 0.000 1.084 19 V CA 4.205 66.512 62.300 0.011 0.000 1.103 19 V CB -0.629 31.197 31.823 0.004 0.000 0.688 19 V HN -0.597 7.623 8.190 0.050 0.000 0.480 20 E N -0.308 119.894 120.200 0.003 0.000 2.106 20 E HA -0.436 3.891 4.350 -0.038 0.000 0.192 20 E C 1.490 178.063 176.600 -0.046 0.000 0.984 20 E CA 3.479 59.852 56.400 -0.045 0.000 0.806 20 E CB -0.337 29.282 29.700 -0.136 0.000 0.750 20 E HN -0.590 7.616 8.360 0.035 0.175 0.458 21 A N -0.398 122.402 122.820 -0.033 0.000 1.969 21 A HA -0.190 4.109 4.320 -0.034 0.000 0.218 21 A C 2.045 179.623 177.584 -0.010 0.000 1.169 21 A CA 2.762 54.786 52.037 -0.022 0.000 0.635 21 A CB -0.540 18.457 19.000 -0.005 0.000 0.810 21 A HN -0.302 7.736 8.150 -0.017 0.102 0.445 22 I N -0.851 119.715 120.570 -0.006 0.000 2.162 22 I HA -0.409 3.760 4.170 -0.001 0.000 0.238 22 I C 1.833 177.948 176.117 -0.003 0.000 1.076 22 I CA 2.631 63.929 61.300 -0.003 0.000 1.353 22 I CB -0.609 37.388 38.000 -0.004 0.000 1.063 22 I HN -0.687 7.404 8.210 -0.005 0.117 0.408 23 I N -3.082 117.485 120.570 -0.005 0.000 2.264 23 I HA -0.606 3.565 4.170 0.001 0.000 0.248 23 I C 1.775 177.893 176.117 0.003 0.000 1.111 23 I CA 3.492 64.790 61.300 -0.003 0.000 1.382 23 I CB -0.765 37.230 38.000 -0.010 0.000 1.060 23 I HN -0.435 7.770 8.210 -0.008 0.000 0.418 24 Q N -1.493 118.305 119.800 -0.003 0.000 2.119 24 Q HA -0.374 3.971 4.340 0.008 0.000 0.201 24 Q C 1.604 177.608 176.000 0.006 0.000 0.972 24 Q CA 2.818 58.621 55.803 0.001 0.000 0.847 24 Q CB 0.122 28.854 28.738 -0.010 0.000 0.903 24 Q HN -0.432 7.818 8.270 -0.011 0.013 0.433 25 D N -1.138 119.264 120.400 0.003 0.000 2.149 25 D HA -0.278 4.364 4.640 0.003 0.000 0.194 25 D C -0.116 176.191 176.300 0.012 0.000 1.001 25 D CA 2.552 56.555 54.000 0.005 0.000 0.849 25 D CB 0.320 41.122 40.800 0.004 0.000 0.939 25 D HN -0.410 7.854 8.370 -0.001 0.106 0.449 26 N N -2.019 116.693 118.700 0.020 0.000 2.520 26 N HA 0.177 4.934 4.740 0.028 0.000 0.273 26 N C -1.632 173.907 175.510 0.047 0.000 1.155 26 N CA -1.250 51.822 53.050 0.035 0.000 0.967 26 N CB 0.135 38.651 38.487 0.049 0.000 1.092 26 N HN -0.703 7.684 8.380 0.017 0.003 0.457 27 P HA 0.282 4.723 4.420 0.034 0.000 0.226 27 P C -1.655 175.698 177.300 0.088 0.000 1.758 27 P CA 0.387 63.508 63.100 0.036 0.000 0.896 27 P CB -1.575 30.122 31.700 -0.005 0.000 1.784 28 H N -1.897 117.168 119.070 -0.009 0.000 3.049 28 H HA -0.012 4.537 4.556 -0.012 0.000 0.212 28 H C -0.929 174.393 175.328 -0.009 0.000 0.894 28 H CA -0.317 55.725 56.048 -0.010 0.000 0.968 28 H CB 1.753 31.509 29.762 -0.010 0.000 1.271 28 H HN -0.268 7.996 8.280 0.146 0.104 0.531 29 A N 1.054 123.919 122.820 0.075 0.000 2.609 29 A HA -0.234 4.048 4.320 -0.064 0.000 0.232 29 A C 0.092 177.674 177.584 -0.004 0.000 1.041 29 A CA 1.054 53.085 52.037 -0.010 0.000 0.753 29 A CB 0.550 19.551 19.000 0.001 0.000 0.966 29 A HN -0.208 8.004 8.150 0.104 0.000 0.510 30 V N 2.237 122.135 119.914 -0.027 0.000 3.302 30 V HA 0.161 4.284 4.120 0.004 0.000 0.316 30 V C -0.348 175.740 176.094 -0.009 0.000 1.111 30 V CA -1.275 61.020 62.300 -0.010 0.000 1.029 30 V CB 1.536 33.348 31.823 -0.018 0.000 1.170 30 V HN 0.098 8.260 8.190 -0.046 0.000 0.452 31 V N -0.144 119.766 119.914 -0.006 0.000 3.049 31 V HA 0.331 4.418 4.120 -0.056 0.000 0.309 31 V C -0.912 175.172 176.094 -0.017 0.000 1.148 31 V CA -1.501 60.777 62.300 -0.038 0.000 0.990 31 V CB 3.147 34.942 31.823 -0.047 0.000 1.039 31 V HN -0.017 8.175 8.190 0.003 0.000 0.430 32 Q N 1.028 120.809 119.800 -0.032 0.000 2.035 32 Q HA 0.139 4.495 4.340 0.025 0.000 0.158 32 Q C -0.957 175.057 176.000 0.023 0.000 0.557 32 Q CA 0.390 56.212 55.803 0.031 0.000 0.817 32 Q CB 2.292 31.093 28.738 0.105 0.000 1.066 32 Q HN 0.547 8.762 8.270 -0.093 0.000 0.353 33 H N -2.026 117.015 119.070 -0.049 0.000 2.530 33 H HA 0.220 4.802 4.556 0.044 0.000 0.342 33 H C 0.302 175.563 175.328 -0.111 0.000 1.312 33 H CA 0.169 56.210 56.048 -0.011 0.000 1.376 33 H CB 1.760 31.541 29.762 0.031 0.000 1.692 33 H HN -0.050 8.320 8.280 0.150 0.000 0.622 34 H N -1.747 117.413 119.070 0.151 0.000 1.764 34 H HA 0.179 4.853 4.556 0.197 0.000 0.140 34 H C -1.559 173.911 175.328 0.237 0.000 1.105 34 H CA 1.021 57.176 56.048 0.177 0.000 1.101 34 H CB 0.612 30.434 29.762 0.099 0.000 0.739 34 H HN 0.247 8.636 8.280 0.183 0.000 0.284 35 P HA -0.105 4.432 4.420 0.195 0.000 0.205 35 P C 0.658 178.100 177.300 0.238 0.000 1.203 35 P CA 1.188 64.426 63.100 0.230 0.000 0.926 35 P CB 0.132 31.925 31.700 0.154 0.000 0.767 36 A N -2.932 120.071 122.820 0.304 0.000 2.021 36 A HA -0.228 4.167 4.320 0.125 0.000 0.206 36 A C 0.402 178.072 177.584 0.143 0.000 1.210 36 A CA 2.285 54.438 52.037 0.192 0.000 0.733 36 A CB -0.203 18.872 19.000 0.125 0.000 0.839 36 A HN -0.034 8.342 8.150 0.376 0.000 0.495 37 M N -5.702 113.955 119.600 0.095 0.000 2.758 37 M HA 0.229 4.770 4.480 0.100 0.000 0.281 37 M C -1.148 175.233 176.300 0.135 0.000 1.082 37 M CA -0.679 54.668 55.300 0.078 0.000 0.866 37 M CB 3.486 36.082 32.600 -0.008 0.000 1.662 37 M HN -0.764 7.527 8.290 0.003 0.000 0.515 38 I N -4.777 115.857 120.570 0.106 0.000 2.466 38 I HA 0.489 4.694 4.170 0.059 0.000 0.279 38 I C -1.457 174.699 176.117 0.065 0.000 1.033 38 I CA -1.397 59.951 61.300 0.079 0.000 1.123 38 I CB 1.531 39.578 38.000 0.080 0.000 1.237 38 I HN -0.074 8.195 8.210 0.099 0.000 0.460 39 R N 5.387 125.937 120.500 0.083 0.000 2.546 39 R HA 0.165 4.536 4.340 0.051 0.000 0.266 39 R C -0.983 175.360 176.300 0.073 0.000 1.086 39 R CA -1.231 54.937 56.100 0.114 0.000 1.160 39 R CB 1.602 32.068 30.300 0.277 0.000 1.138 39 R HN 0.318 8.653 8.270 0.108 0.000 0.567 40 I N -3.697 116.914 120.570 0.068 0.000 3.095 40 I HA 0.124 4.317 4.170 0.038 0.000 0.310 40 I C -1.505 174.685 176.117 0.123 0.000 1.196 40 I CA -1.595 59.729 61.300 0.041 0.000 0.985 40 I CB 4.111 42.093 38.000 -0.029 0.000 1.250 40 I HN -0.382 7.785 8.210 0.028 0.060 0.446 41 E N 0.199 120.438 120.200 0.066 0.000 2.356 41 E HA 0.241 4.861 4.350 0.174 -0.165 0.275 41 E C -1.889 174.697 176.600 -0.023 0.000 0.904 41 E CA -1.547 54.899 56.400 0.076 0.000 0.757 41 E CB 4.612 34.341 29.700 0.048 0.000 1.232 41 E HN 0.099 8.469 8.360 0.017 0.000 0.442 42 A N 1.701 124.503 122.820 -0.029 0.000 2.470 42 A HA 0.317 4.537 4.320 -0.166 0.000 0.271 42 A C -1.598 175.916 177.584 -0.118 0.000 1.269 42 A CA -1.059 50.919 52.037 -0.098 0.000 0.828 42 A CB 2.394 21.362 19.000 -0.054 0.000 1.374 42 A HN -0.016 8.072 8.150 0.022 0.075 0.454 43 E N -0.125 120.002 120.200 -0.122 0.000 3.909 43 E HA 0.184 4.517 4.350 -0.139 -0.066 0.236 43 E C -1.909 174.667 176.600 -0.040 0.000 1.222 43 E CA -0.277 56.060 56.400 -0.104 0.000 1.205 43 E CB 0.763 30.403 29.700 -0.100 0.000 1.249 43 E HN 0.112 8.397 8.360 -0.124 0.000 0.411 44 K N -2.292 118.109 120.400 0.003 0.000 3.428 44 K HA -0.007 4.366 4.320 0.056 -0.019 0.469 44 K C -2.672 173.979 176.600 0.085 0.000 0.711 44 K CA 0.166 56.480 56.287 0.044 0.000 0.696 44 K CB 1.425 33.938 32.500 0.022 0.000 1.453 44 K HN -0.311 7.947 8.250 0.012 0.000 0.593 45 R N -1.821 118.714 120.500 0.058 0.000 2.912 45 R HA 0.669 5.061 4.340 0.087 0.000 0.262 45 R C -1.145 175.161 176.300 0.011 0.000 1.057 45 R CA -1.210 54.922 56.100 0.054 0.000 0.981 45 R CB 2.672 32.998 30.300 0.043 0.000 1.201 45 R HN 0.029 8.322 8.270 0.038 0.000 0.484 46 L N -1.772 119.441 121.223 -0.017 0.000 2.333 46 L HA 0.566 4.874 4.340 -0.053 0.000 0.263 46 L C -1.221 175.572 176.870 -0.129 0.000 1.014 46 L CA -1.274 53.525 54.840 -0.068 0.000 0.820 46 L CB 3.666 45.679 42.059 -0.077 0.000 1.352 46 L HN 0.320 8.449 8.230 -0.009 0.096 0.421 47 E N 0.157 120.262 120.200 -0.157 0.000 2.352 47 E HA 0.239 4.432 4.350 -0.261 0.000 0.280 47 E C -1.606 174.865 176.600 -0.216 0.000 0.930 47 E CA -0.633 55.650 56.400 -0.194 0.000 0.765 47 E CB 3.771 33.408 29.700 -0.105 0.000 1.219 47 E HN 0.092 8.374 8.360 -0.130 0.000 0.434 48 I N 0.975 121.376 120.570 -0.282 0.000 2.865 48 I HA 0.267 4.369 4.170 -0.113 0.000 0.302 48 I C -1.629 174.446 176.117 -0.072 0.000 1.140 48 I CA -1.596 59.595 61.300 -0.181 0.000 1.021 48 I CB 3.686 41.537 38.000 -0.248 0.000 1.233 48 I HN 0.512 8.517 8.210 -0.342 0.000 0.427 49 R N 2.601 123.096 120.500 -0.008 0.000 2.606 49 R HA 0.372 4.727 4.340 0.024 0.000 0.249 49 R C 1.028 177.368 176.300 0.067 0.000 1.127 49 R CA -1.174 54.941 56.100 0.026 0.000 1.133 49 R CB 1.158 31.468 30.300 0.017 0.000 1.243 49 R HN 0.586 8.851 8.270 -0.008 0.000 0.558 50 R N -0.080 120.458 120.500 0.063 0.000 2.189 50 R HA -0.280 4.118 4.340 0.096 0.000 0.223 50 R C 1.094 177.429 176.300 0.060 0.000 1.092 50 R CA 2.991 59.133 56.100 0.071 0.000 0.989 50 R CB -0.309 30.022 30.300 0.051 0.000 0.876 50 R HN 0.597 8.897 8.270 0.049 0.000 0.457 51 E N -1.656 118.572 120.200 0.046 0.000 2.114 51 E HA -0.260 4.110 4.350 0.035 0.000 0.199 51 E C 1.996 178.626 176.600 0.050 0.000 1.008 51 E CA 3.447 59.871 56.400 0.039 0.000 0.810 51 E CB -0.663 29.055 29.700 0.030 0.000 0.739 51 E HN 0.496 8.848 8.360 0.041 0.032 0.456 52 T N 0.861 115.454 114.554 0.064 0.000 2.737 52 T HA -0.257 4.131 4.350 0.065 0.000 0.265 52 T C 1.863 176.615 174.700 0.086 0.000 1.038 52 T CA 3.625 65.772 62.100 0.080 0.000 1.144 52 T CB -0.669 68.263 68.868 0.107 0.000 0.866 52 T HN -0.624 7.648 8.240 0.065 0.007 0.434 53 V N 1.025 120.998 119.914 0.097 0.000 2.688 53 V HA -0.427 3.734 4.120 0.069 0.000 0.256 53 V C 1.702 177.826 176.094 0.049 0.000 1.084 53 V CA 3.546 65.889 62.300 0.072 0.000 1.103 53 V CB -0.738 31.124 31.823 0.066 0.000 0.688 53 V HN -0.581 7.605 8.190 0.112 0.071 0.480 54 E N -0.351 119.878 120.200 0.048 0.000 2.112 54 E HA -0.316 4.053 4.350 0.031 0.000 0.190 54 E C 1.544 178.167 176.600 0.039 0.000 0.979 54 E CA 3.303 59.725 56.400 0.037 0.000 0.814 54 E CB -0.156 29.564 29.700 0.032 0.000 0.762 54 E HN -0.106 8.112 8.360 0.053 0.174 0.460 55 E N -0.178 120.049 120.200 0.045 0.000 2.028 55 E HA -0.345 4.030 4.350 0.042 0.000 0.191 55 E C 2.408 179.039 176.600 0.052 0.000 0.988 55 E CA 2.788 59.215 56.400 0.046 0.000 0.799 55 E CB -0.123 29.605 29.700 0.048 0.000 0.755 55 E HN -0.356 7.928 8.360 0.049 0.106 0.447 56 N N -0.918 117.816 118.700 0.056 0.000 2.205 56 N HA -0.345 4.432 4.740 0.061 0.000 0.186 56 N C 2.091 177.633 175.510 0.053 0.000 1.015 56 N CA 3.242 56.325 53.050 0.056 0.000 0.862 56 N CB 0.105 38.623 38.487 0.051 0.000 0.986 56 N HN -0.381 8.035 8.380 0.060 0.000 0.429 57 L N -1.109 120.140 121.223 0.044 0.000 1.970 57 L HA -0.251 4.109 4.340 0.034 0.000 0.212 57 L C 2.039 178.938 176.870 0.048 0.000 1.071 57 L CA 3.293 58.155 54.840 0.037 0.000 0.751 57 L CB -0.188 41.886 42.059 0.026 0.000 0.889 57 L HN -0.562 7.585 8.230 0.042 0.107 0.432 58 G N -3.638 105.191 108.800 0.049 0.000 2.679 58 G HA2 -0.191 3.800 3.960 0.051 0.000 0.212 58 G HA3 -0.191 3.800 3.960 0.051 0.000 0.212 58 G C 0.135 175.090 174.900 0.091 0.000 1.137 58 G CA 1.116 46.251 45.100 0.059 0.000 0.787 58 G HN -0.439 7.877 8.290 0.044 0.000 0.534 59 R N -2.009 118.545 120.500 0.090 0.000 2.543 59 R HA 0.181 4.596 4.340 0.124 0.000 0.323 59 R C -0.091 176.280 176.300 0.119 0.000 1.002 59 R CA -0.701 55.461 56.100 0.104 0.000 1.106 59 R CB 0.420 30.764 30.300 0.073 0.000 1.280 59 R HN -0.864 7.309 8.270 0.074 0.141 0.549 60 A N -0.232 122.662 122.820 0.123 0.000 2.216 60 A HA -0.113 4.263 4.320 0.093 0.000 0.214 60 A C 0.576 178.288 177.584 0.212 0.000 1.160 60 A CA 2.121 54.232 52.037 0.123 0.000 0.725 60 A CB -0.472 18.581 19.000 0.088 0.000 0.784 60 A HN -0.505 7.530 8.150 0.108 0.180 0.472 61 W N -2.603 118.701 121.300 0.007 0.000 3.400 61 W HA -0.003 4.659 4.660 0.004 0.000 0.347 61 W C -0.841 175.683 176.519 0.009 0.000 1.218 61 W CA -0.824 56.524 57.345 0.006 0.000 1.837 61 W CB -1.145 28.318 29.460 0.005 0.000 1.067 61 W HN -0.171 8.119 8.180 0.314 0.078 0.701 62 D N -0.782 119.641 120.400 0.039 0.000 2.440 62 D HA 0.106 4.626 4.640 -0.200 0.000 0.216 62 D C 0.619 176.891 176.300 -0.047 0.000 1.150 62 D CA -1.342 52.614 54.000 -0.074 0.000 0.832 62 D CB 0.364 41.153 40.800 -0.019 0.000 0.992 62 D HN -0.614 7.711 8.370 0.108 0.110 0.502 63 V N 0.582 120.492 119.914 -0.006 0.000 2.278 63 V HA -0.555 3.574 4.120 0.015 0.000 0.251 63 V C 1.725 177.804 176.094 -0.024 0.000 1.062 63 V CA 3.946 66.249 62.300 0.005 0.000 1.038 63 V CB -0.704 31.139 31.823 0.033 0.000 0.646 63 V HN -0.736 7.409 8.190 0.034 0.065 0.447 64 Q N -1.889 117.874 119.800 -0.061 0.000 2.077 64 Q HA -0.397 3.918 4.340 -0.041 0.000 0.206 64 Q C 2.309 178.273 176.000 -0.060 0.000 0.989 64 Q CA 3.491 59.253 55.803 -0.069 0.000 0.853 64 Q CB -0.639 28.027 28.738 -0.120 0.000 0.907 64 Q HN 0.279 8.497 8.270 -0.086 0.000 0.418 65 E N -1.101 119.054 120.200 -0.075 0.000 2.204 65 E HA -0.234 4.088 4.350 -0.048 0.000 0.194 65 E C 2.205 178.802 176.600 -0.005 0.000 0.989 65 E CA 2.676 59.048 56.400 -0.047 0.000 0.824 65 E CB -0.248 29.416 29.700 -0.060 0.000 0.756 65 E HN -0.534 7.680 8.360 -0.107 0.082 0.477 66 M N -1.571 118.032 119.600 0.005 0.000 2.476 66 M HA -0.150 4.555 4.480 0.074 -0.181 0.262 66 M C 1.559 177.873 176.300 0.024 0.000 1.079 66 M CA 2.805 58.127 55.300 0.038 0.000 1.104 66 M CB 0.094 32.716 32.600 0.036 0.000 1.409 66 M HN -0.819 7.315 8.290 -0.011 0.149 0.467 67 L N -0.763 120.463 121.223 0.005 0.000 1.988 67 L HA -0.248 4.092 4.340 -0.000 0.000 0.207 67 L C 1.771 178.645 176.870 0.007 0.000 1.071 67 L CA 2.670 57.511 54.840 0.001 0.000 0.744 67 L CB -0.683 41.372 42.059 -0.007 0.000 0.893 67 L HN -0.472 7.582 8.230 -0.005 0.173 0.433 68 V N -2.188 117.729 119.914 0.005 0.000 2.220 68 V HA -0.413 3.710 4.120 0.005 0.000 0.250 68 V C 0.630 176.740 176.094 0.027 0.000 1.056 68 V CA 2.415 64.721 62.300 0.010 0.000 1.016 68 V CB -0.073 31.752 31.823 0.003 0.000 0.639 68 V HN -0.609 7.579 8.190 -0.003 0.000 0.446 69 D N -2.555 117.874 120.400 0.049 0.000 2.313 69 D HA -0.022 4.824 4.640 0.079 -0.159 0.247 69 D C -0.827 175.529 176.300 0.093 0.000 1.094 69 D CA -0.820 53.235 54.000 0.093 0.000 0.925 69 D CB 0.969 41.853 40.800 0.140 0.000 1.188 69 D HN -0.724 7.672 8.370 0.044 0.000 0.430 70 V N -2.565 117.402 119.914 0.089 0.000 3.109 70 V HA 0.132 4.232 4.120 -0.033 0.000 0.317 70 V C -0.555 175.423 176.094 -0.193 0.000 1.074 70 V CA -1.628 60.658 62.300 -0.023 0.000 1.033 70 V CB 1.982 33.777 31.823 -0.046 0.000 1.111 70 V HN -0.341 7.880 8.190 0.120 0.041 0.458 71 I N 1.193 121.517 120.570 -0.411 0.000 2.913 71 I HA 0.664 3.751 4.170 -2.029 -0.134 0.302 71 I C -1.945 173.799 176.117 -0.622 0.000 1.246 71 I CA -1.758 58.934 61.300 -1.013 0.000 1.010 71 I CB 4.503 42.059 38.000 -0.739 0.000 1.259 71 I HN -0.214 7.843 8.210 -0.255 0.000 0.434 72 T N 7.480 121.610 114.554 -0.706 0.000 2.893 72 T HA 0.231 4.429 4.350 -0.253 0.000 0.337 72 T C -1.923 172.523 174.700 -0.422 0.000 1.587 72 T CA -1.035 60.821 62.100 -0.408 0.000 1.066 72 T CB 2.252 70.916 68.868 -0.341 0.000 1.414 72 T HN 0.221 7.815 8.240 -1.077 0.000 0.488 73 I N 0.939 121.343 120.570 -0.277 0.000 2.918 73 I HA 0.052 4.084 4.170 -0.286 -0.034 0.301 73 I C -0.574 175.515 176.117 -0.048 0.000 1.312 73 I CA -1.403 59.784 61.300 -0.187 0.000 1.007 73 I CB 3.203 41.180 38.000 -0.038 0.000 1.281 73 I HN -0.169 7.950 8.210 -0.152 0.000 0.440 74 G N 3.875 112.667 108.800 -0.012 0.000 3.523 74 G HA2 -0.481 3.590 3.960 0.117 0.000 0.361 74 G HA3 -0.481 3.552 3.960 0.120 0.000 0.361 74 G C -0.774 174.322 174.900 0.327 0.000 1.349 74 G CA 1.929 47.107 45.100 0.130 0.000 1.173 74 G HN 0.552 8.800 8.290 -0.069 0.000 0.709 75 G N 1.039 110.020 108.800 0.301 0.000 4.081 75 G HA2 -0.084 4.176 3.960 0.499 0.000 0.192 75 G HA3 -0.084 4.066 3.960 0.316 0.000 0.192 75 G C -1.250 173.762 174.900 0.186 0.000 0.917 75 G CA 0.226 45.529 45.100 0.338 0.000 0.915 75 G HN -0.090 8.321 8.290 0.214 0.007 0.330 76 N N 0.705 119.488 118.700 0.138 0.000 3.384 76 N HA 0.314 5.098 4.740 0.073 0.000 0.352 76 N C -2.026 173.567 175.510 0.137 0.000 1.466 76 N CA -1.062 52.042 53.050 0.090 0.000 0.629 76 N CB 2.887 41.391 38.487 0.028 0.000 1.810 76 N HN -0.299 8.171 8.380 0.149 0.000 0.575 77 V N 0.316 120.311 119.914 0.136 0.000 3.384 77 V HA 0.045 4.448 4.120 0.471 0.000 0.242 77 V C -2.613 173.594 176.094 0.188 0.000 1.285 77 V CA -0.167 62.286 62.300 0.255 0.000 0.991 77 V CB 1.500 33.383 31.823 0.101 0.000 1.021 77 V HN 0.004 8.244 8.190 0.085 0.000 0.491 78 D N 9.179 129.724 120.400 0.241 0.000 2.233 78 D HA 0.373 5.066 4.640 0.087 0.000 0.240 78 D C -1.706 174.724 176.300 0.218 0.000 1.074 78 D CA -0.715 53.374 54.000 0.148 0.000 0.838 78 D CB 1.305 42.158 40.800 0.088 0.000 1.124 78 D HN 0.087 8.630 8.370 0.289 0.000 0.475 79 E N 0.733 121.008 120.200 0.126 0.000 2.248 79 E HA 0.259 4.747 4.350 0.229 0.000 0.267 79 E C -1.670 174.974 176.600 0.072 0.000 0.877 79 E CA -1.206 55.272 56.400 0.130 0.000 0.759 79 E CB 2.327 32.050 29.700 0.037 0.000 1.182 79 E HN 0.220 8.622 8.360 0.070 0.000 0.418 80 D N 3.409 123.854 120.400 0.074 0.000 2.525 80 D HA 0.035 4.696 4.640 0.034 0.000 0.261 80 D C 0.503 176.822 176.300 0.032 0.000 1.379 80 D CA 1.188 55.214 54.000 0.044 0.000 1.074 80 D CB 0.399 41.224 40.800 0.041 0.000 0.939 80 D HN 0.188 8.618 8.370 0.100 0.000 0.272 81 D N -2.678 117.742 120.400 0.033 0.000 2.735 81 D HA -0.011 4.639 4.640 0.017 0.000 0.267 81 D C 0.069 176.385 176.300 0.027 0.000 1.081 81 D CA 1.236 55.249 54.000 0.023 0.000 0.980 81 D CB 0.614 41.426 40.800 0.019 0.000 1.129 81 D HN -0.180 8.212 8.370 0.038 0.000 0.459 82 D N -3.921 116.501 120.400 0.037 0.000 2.403 82 D HA 0.033 4.693 4.640 0.034 0.000 0.280 82 D C -0.342 176.001 176.300 0.071 0.000 1.091 82 D CA 0.207 54.232 54.000 0.042 0.000 0.884 82 D CB 1.346 42.166 40.800 0.033 0.000 1.427 82 D HN -0.182 8.211 8.370 0.039 0.000 0.504 83 R N -0.944 119.602 120.500 0.077 0.000 2.801 83 R HA 0.011 4.412 4.340 0.102 0.000 0.273 83 R C -1.211 175.208 176.300 0.199 0.000 1.080 83 R CA 0.570 56.733 56.100 0.104 0.000 1.197 83 R CB 0.921 31.260 30.300 0.065 0.000 1.109 83 R HN -0.686 7.620 8.270 0.059 0.000 0.535 84 F N 2.297 122.252 119.950 0.007 0.000 2.573 84 F HA 0.314 4.844 4.527 0.005 0.000 0.316 84 F C -3.117 172.689 175.800 0.009 0.000 1.148 84 F CA -2.550 55.455 58.000 0.007 0.000 0.940 84 F CB 3.388 42.393 39.000 0.009 0.000 1.214 84 F HN -0.336 8.059 8.300 0.158 0.000 0.448 85 V N 6.081 125.949 119.914 -0.077 0.000 3.007 85 V HA 0.884 4.643 4.120 -0.602 0.000 0.311 85 V C -3.279 172.700 176.094 -0.192 0.000 1.120 85 V CA -3.023 59.071 62.300 -0.343 0.000 0.980 85 V CB 4.612 36.373 31.823 -0.103 0.000 1.033 85 V HN 0.589 9.033 8.190 0.424 0.000 0.429 86 L N 4.143 125.234 121.223 -0.219 0.000 2.549 86 L HA 0.509 5.044 4.340 0.055 -0.162 0.259 86 L C -2.128 174.736 176.870 -0.009 0.000 0.934 86 L CA -0.782 54.049 54.840 -0.015 0.000 0.865 86 L CB 2.635 44.748 42.059 0.090 0.000 1.352 86 L HN -0.165 7.892 8.230 -0.290 0.000 0.410 87 E N 4.564 124.789 120.200 0.042 0.000 2.604 87 E HA 0.467 4.951 4.350 0.070 -0.092 0.201 87 E C -0.553 176.155 176.600 0.179 0.000 0.728 87 E CA -0.861 55.591 56.400 0.087 0.000 1.030 87 E CB 1.406 31.155 29.700 0.082 0.000 1.759 87 E HN -0.173 8.212 8.360 0.043 0.000 0.377 88 W N 1.595 122.908 121.300 0.020 0.000 2.260 88 W HA -0.360 4.397 4.660 0.042 -0.071 0.326 88 W C -0.867 175.673 176.519 0.036 0.000 1.229 88 W CA 1.719 59.082 57.345 0.030 0.000 1.190 88 W CB 0.385 29.855 29.460 0.018 0.000 1.177 88 W HN -0.422 7.949 8.180 0.318 0.000 0.457 89 K N -4.321 115.760 120.400 -0.532 0.000 6.739 89 K HA -0.420 3.468 4.320 -0.720 0.000 0.734 89 K C -1.411 174.791 176.600 -0.663 0.000 2.222 89 K CA 0.722 56.639 56.287 -0.617 0.000 1.670 89 K CB -1.503 30.882 32.500 -0.191 0.000 1.867 89 K HN -0.007 7.961 8.250 -0.470 0.000 0.308 90 N N 0.000 118.221 118.700 -0.799 0.000 1.763 90 N HA 0.000 4.755 4.740 0.024 0.000 0.220 90 N CA 0.000 52.900 53.050 -0.250 0.000 0.885 90 N CB 0.000 38.414 38.487 -0.122 0.000 1.341 90 N HN 0.000 7.793 8.380 -0.978 0.000 0.667