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 2axd_1_S DATA FIRST_RESID 1 DATA SEQUENCE MLKNLAKLDQ TEMDKVNVDL AAAGVAFKER YNMPVIAEAV EREQPEHLRS DATA SEQUENCE WFRERLIAHR LASVNLSRLP YEPKLK 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 4.479 4.480 -0.001 0.000 0.000 1 M C 0.000 176.299 176.300 -0.001 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 2 L N 0.292 121.514 121.223 -0.002 0.000 2.435 2 L HA 0.224 4.564 4.340 -0.001 0.000 0.195 2 L C 0.962 177.831 176.870 -0.001 0.000 1.072 2 L CA 1.939 56.778 54.840 -0.001 0.000 0.833 2 L CB 0.137 42.196 42.059 -0.001 0.000 1.081 2 L HN -0.026 8.203 8.230 -0.002 0.000 0.485 3 K N 0.831 121.230 120.400 -0.002 0.000 2.089 3 K HA -0.308 4.011 4.320 -0.002 0.000 0.210 3 K C -0.115 176.484 176.600 -0.002 0.000 1.048 3 K CA 1.468 57.754 56.287 -0.003 0.000 0.926 3 K CB 0.077 32.575 32.500 -0.004 0.000 0.714 3 K HN 0.022 8.270 8.250 -0.002 0.000 0.448 4 N N -5.629 113.069 118.700 -0.003 0.000 2.857 4 N HA -0.265 4.473 4.740 -0.003 0.000 0.242 4 N C 0.750 176.258 175.510 -0.003 0.000 0.983 4 N CA 1.475 54.524 53.050 -0.002 0.000 0.934 4 N CB -2.184 36.302 38.487 -0.001 0.000 1.115 4 N HN -0.189 8.174 8.380 -0.003 0.016 0.593 5 L N -1.399 119.822 121.223 -0.004 0.000 2.127 5 L HA -0.354 3.984 4.340 -0.004 0.000 0.211 5 L C 1.394 178.259 176.870 -0.008 0.000 1.089 5 L CA 2.822 57.659 54.840 -0.005 0.000 0.757 5 L CB -0.734 41.321 42.059 -0.006 0.000 0.899 5 L HN -0.210 7.889 8.230 -0.004 0.129 0.434 6 A N -2.849 119.966 122.820 -0.008 0.000 2.070 6 A HA -0.147 4.381 4.320 -0.014 -0.216 0.220 6 A C 1.564 179.141 177.584 -0.011 0.000 1.159 6 A CA 2.002 54.032 52.037 -0.011 0.000 0.656 6 A CB -0.798 18.195 19.000 -0.011 0.000 0.800 6 A HN 0.096 8.222 8.150 -0.007 0.019 0.453 7 K N -1.488 118.908 120.400 -0.007 0.000 2.005 7 K HA -0.201 4.116 4.320 -0.006 0.000 0.206 7 K C 2.046 178.644 176.600 -0.004 0.000 1.044 7 K CA 2.192 58.477 56.287 -0.005 0.000 0.942 7 K CB 0.624 33.123 32.500 -0.001 0.000 0.727 7 K HN -0.325 7.736 8.250 -0.006 0.186 0.439 8 L N -5.617 115.605 121.223 -0.002 0.000 2.141 8 L HA -0.075 4.268 4.340 0.004 0.000 0.209 8 L C 0.661 177.530 176.870 -0.003 0.000 1.094 8 L CA 1.123 55.964 54.840 0.000 0.000 0.763 8 L CB -0.023 42.037 42.059 0.001 0.000 0.908 8 L HN -0.664 7.565 8.230 -0.002 0.000 0.437 9 D N 0.823 121.218 120.400 -0.008 0.000 6.755 9 D HA -0.398 4.234 4.640 -0.013 0.000 0.101 9 D C 1.272 177.563 176.300 -0.014 0.000 1.006 9 D CA 1.733 55.724 54.000 -0.014 0.000 0.724 9 D CB 0.580 41.368 40.800 -0.020 0.000 1.450 9 D HN -0.385 7.962 8.370 -0.008 0.019 0.822 10 Q N 3.924 123.715 119.800 -0.014 0.000 2.217 10 Q HA -0.483 3.854 4.340 -0.005 0.000 0.209 10 Q C 2.021 178.011 176.000 -0.017 0.000 0.988 10 Q CA 3.632 59.428 55.803 -0.012 0.000 0.878 10 Q CB -0.236 28.494 28.738 -0.014 0.000 0.909 10 Q HN 0.538 8.800 8.270 -0.014 0.000 0.424 11 T N -0.231 114.305 114.554 -0.029 0.000 2.777 11 T HA -0.249 4.077 4.350 -0.041 0.000 0.266 11 T C 1.880 176.552 174.700 -0.048 0.000 1.040 11 T CA 3.756 65.830 62.100 -0.043 0.000 1.141 11 T CB -0.611 68.224 68.868 -0.056 0.000 0.868 11 T HN -0.068 8.133 8.240 -0.029 0.021 0.444 12 E N 1.238 121.415 120.200 -0.039 0.000 2.038 12 E HA -0.330 3.984 4.350 -0.060 0.000 0.195 12 E C 2.611 179.205 176.600 -0.010 0.000 1.000 12 E CA 3.162 59.541 56.400 -0.035 0.000 0.803 12 E CB -0.468 29.218 29.700 -0.022 0.000 0.750 12 E HN -0.156 8.073 8.360 -0.032 0.112 0.448 13 M N -2.302 117.301 119.600 0.004 0.000 2.319 13 M HA -0.127 4.376 4.480 0.040 0.000 0.265 13 M C 2.131 178.456 176.300 0.041 0.000 1.068 13 M CA 1.252 56.568 55.300 0.027 0.000 1.118 13 M CB -1.160 31.455 32.600 0.024 0.000 1.395 13 M HN -0.123 8.165 8.290 -0.002 0.000 0.435 14 D N 1.193 121.606 120.400 0.022 0.000 2.116 14 D HA -0.390 4.279 4.640 0.049 0.000 0.193 14 D C 2.150 178.496 176.300 0.076 0.000 0.998 14 D CA 4.213 58.235 54.000 0.037 0.000 0.836 14 D CB 0.119 40.923 40.800 0.007 0.000 0.951 14 D HN 0.191 8.380 8.370 0.004 0.184 0.449 15 K N -1.284 119.130 120.400 0.022 0.000 2.063 15 K HA -0.291 4.040 4.320 0.018 0.000 0.208 15 K C 2.726 179.493 176.600 0.278 0.000 1.048 15 K CA 2.867 59.167 56.287 0.022 0.000 0.928 15 K CB -0.294 32.075 32.500 -0.219 0.000 0.713 15 K HN -0.154 8.082 8.250 -0.023 0.000 0.442 16 V N -0.058 119.967 119.914 0.185 0.000 2.548 16 V HA -0.342 4.097 4.120 0.303 -0.138 0.249 16 V C 1.654 177.874 176.094 0.210 0.000 1.055 16 V CA 2.911 65.341 62.300 0.218 0.000 1.065 16 V CB 0.278 32.183 31.823 0.137 0.000 0.681 16 V HN -0.475 7.694 8.190 0.102 0.082 0.462 17 N N 0.103 118.905 118.700 0.169 0.000 2.216 17 N HA -0.218 4.590 4.740 0.114 0.000 0.183 17 N C 2.076 177.691 175.510 0.175 0.000 1.017 17 N CA 3.337 56.468 53.050 0.136 0.000 0.861 17 N CB 0.074 38.618 38.487 0.094 0.000 0.986 17 N HN -0.093 8.264 8.380 0.145 0.110 0.428 18 V N -0.681 119.387 119.914 0.257 0.000 2.392 18 V HA -0.519 3.749 4.120 0.246 0.000 0.249 18 V C 1.404 177.692 176.094 0.322 0.000 1.059 18 V CA 4.837 67.333 62.300 0.327 0.000 1.051 18 V CB -0.163 31.947 31.823 0.477 0.000 0.658 18 V HN -0.063 8.287 8.190 0.266 0.000 0.455 19 D N -0.397 120.172 120.400 0.282 0.000 2.144 19 D HA -0.262 4.426 4.640 0.080 0.000 0.199 19 D C 2.175 178.444 176.300 -0.051 0.000 0.984 19 D CA 3.188 57.298 54.000 0.184 0.000 0.834 19 D CB -0.690 40.309 40.800 0.332 0.000 0.955 19 D HN -0.598 7.970 8.370 0.364 0.020 0.465 20 L N -0.675 120.573 121.223 0.042 0.000 2.042 20 L HA -0.319 3.977 4.340 -0.074 0.000 0.210 20 L C 1.897 178.720 176.870 -0.079 0.000 1.076 20 L CA 2.767 57.589 54.840 -0.030 0.000 0.749 20 L CB -0.860 41.221 42.059 0.037 0.000 0.893 20 L HN -0.864 7.349 8.230 0.128 0.093 0.432 21 A N -1.369 121.474 122.820 0.038 0.000 1.908 21 A HA -0.409 3.941 4.320 0.050 0.000 0.218 21 A C 1.984 179.613 177.584 0.075 0.000 1.181 21 A CA 3.152 55.254 52.037 0.108 0.000 0.627 21 A CB -1.094 18.033 19.000 0.213 0.000 0.818 21 A HN -0.326 7.880 8.150 0.094 0.000 0.445 22 A N -2.152 120.630 122.820 -0.064 0.000 1.908 22 A HA -0.345 3.546 4.320 -0.714 0.000 0.218 22 A C 1.993 179.234 177.584 -0.570 0.000 1.181 22 A CA 2.796 54.487 52.037 -0.577 0.000 0.627 22 A CB -0.703 17.831 19.000 -0.777 0.000 0.818 22 A HN -0.117 8.009 8.150 0.079 0.071 0.445 23 A N -1.926 120.383 122.820 -0.851 0.000 1.902 23 A HA -0.264 3.772 4.320 -0.473 0.000 0.217 23 A C 2.756 180.253 177.584 -0.145 0.000 1.181 23 A CA 2.541 54.249 52.037 -0.547 0.000 0.623 23 A CB -0.411 18.337 19.000 -0.420 0.000 0.818 23 A HN 0.140 7.647 8.150 -0.919 0.091 0.443 24 G N -0.973 107.761 108.800 -0.110 0.000 2.469 24 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.220 24 G HA3 -0.320 3.656 3.960 -0.025 -0.031 0.220 24 G C 1.719 176.663 174.900 0.073 0.000 1.136 24 G CA 1.940 47.033 45.100 -0.011 0.000 0.759 24 G HN 0.030 8.148 8.290 -0.161 0.075 0.562 25 V N 2.216 122.144 119.914 0.023 0.000 2.626 25 V HA -0.324 3.859 4.120 0.106 0.000 0.252 25 V C 1.582 177.711 176.094 0.059 0.000 1.067 25 V CA 3.082 65.415 62.300 0.054 0.000 1.081 25 V CB -0.723 31.107 31.823 0.011 0.000 0.686 25 V HN -0.356 7.699 8.190 -0.041 0.111 0.468 26 A N 0.386 123.226 122.820 0.034 0.000 2.121 26 A HA -0.123 4.209 4.320 0.020 0.000 0.218 26 A C 1.410 179.052 177.584 0.096 0.000 1.154 26 A CA 2.356 54.422 52.037 0.047 0.000 0.679 26 A CB -1.224 17.801 19.000 0.042 0.000 0.795 26 A HN -0.293 7.693 8.150 -0.013 0.156 0.458 27 F N -0.526 119.425 119.950 0.002 0.000 2.722 27 F HA -0.245 4.295 4.527 0.021 0.000 0.298 27 F C 0.995 176.828 175.800 0.055 0.000 1.175 27 F CA 1.237 59.251 58.000 0.023 0.000 1.462 27 F CB 0.210 39.220 39.000 0.017 0.000 1.111 27 F HN -0.361 7.926 8.300 0.273 0.176 0.592 28 K N 1.125 121.608 120.400 0.139 0.000 2.211 28 K HA -0.442 4.009 4.320 0.218 0.000 0.204 28 K C 1.887 178.511 176.600 0.040 0.000 1.047 28 K CA 3.191 59.547 56.287 0.115 0.000 0.935 28 K CB -0.527 32.010 32.500 0.062 0.000 0.728 28 K HN 0.098 8.247 8.250 0.144 0.188 0.452 29 E N -1.193 118.977 120.200 -0.050 0.000 2.110 29 E HA -0.238 4.091 4.350 -0.035 0.000 0.193 29 E C 1.496 178.017 176.600 -0.131 0.000 0.988 29 E CA 2.388 58.741 56.400 -0.078 0.000 0.804 29 E CB 0.026 29.669 29.700 -0.096 0.000 0.745 29 E HN -0.577 7.729 8.360 -0.051 0.024 0.458 30 R N -2.339 117.958 120.500 -0.339 0.000 2.788 30 R HA 0.035 4.184 4.340 -0.318 0.000 0.264 30 R C 0.430 176.598 176.300 -0.219 0.000 1.267 30 R CA -1.665 54.131 56.100 -0.507 0.000 1.213 30 R CB -1.646 27.799 30.300 -1.425 0.000 1.256 30 R HN -0.267 7.609 8.270 -0.411 0.148 0.556 31 Y N 0.793 121.017 120.300 -0.125 0.000 2.680 31 Y HA -0.189 4.549 4.550 0.045 -0.161 0.303 31 Y C -0.247 175.650 175.900 -0.004 0.000 1.166 31 Y CA 1.683 59.775 58.100 -0.015 0.000 1.344 31 Y CB -0.240 38.215 38.460 -0.007 0.000 1.002 31 Y HN -0.641 7.502 8.280 0.100 0.196 0.537 32 N N -0.989 117.640 118.700 -0.119 0.000 2.348 32 N HA -0.284 4.344 4.740 -0.186 0.000 0.185 32 N C -0.128 175.280 175.510 -0.170 0.000 1.019 32 N CA 1.881 54.839 53.050 -0.152 0.000 0.880 32 N CB 0.101 38.545 38.487 -0.072 0.000 0.965 32 N HN 0.163 8.446 8.380 -0.051 0.067 0.437 33 M N -2.481 117.053 119.600 -0.110 0.000 2.762 33 M HA 0.494 4.931 4.480 -0.071 0.000 0.306 33 M C -2.613 173.659 176.300 -0.048 0.000 1.223 33 M CA -4.282 51.005 55.300 -0.023 0.000 0.896 33 M CB -0.725 31.970 32.600 0.159 0.000 1.684 33 M HN -0.094 7.985 8.290 -0.083 0.162 0.491 34 P HA 0.072 4.441 4.420 -0.086 0.000 0.282 34 P C -1.482 175.881 177.300 0.104 0.000 1.262 34 P CA -0.232 62.864 63.100 -0.006 0.000 0.773 34 P CB -0.264 31.432 31.700 -0.007 0.000 0.879 35 V N 2.138 122.157 119.914 0.175 0.000 2.612 35 V HA 0.251 4.460 4.120 0.149 0.000 0.301 35 V C -1.071 175.141 176.094 0.197 0.000 1.059 35 V CA -1.147 61.281 62.300 0.214 0.000 0.886 35 V CB 2.536 34.547 31.823 0.315 0.000 1.007 35 V HN 0.059 8.363 8.190 0.190 0.000 0.426 36 I N 5.070 125.717 120.570 0.129 0.000 2.388 36 I HA 0.224 4.466 4.170 0.120 0.000 0.281 36 I C -0.385 175.789 176.117 0.094 0.000 1.046 36 I CA -0.964 60.399 61.300 0.105 0.000 1.187 36 I CB -0.630 37.413 38.000 0.072 0.000 1.351 36 I HN 0.523 8.795 8.210 0.104 0.000 0.472 37 A N 8.336 131.212 122.820 0.094 0.000 1.978 37 A HA -0.405 3.984 4.320 0.114 0.000 0.220 37 A C 1.153 178.788 177.584 0.085 0.000 1.170 37 A CA 3.498 55.591 52.037 0.092 0.000 0.636 37 A CB -0.010 19.028 19.000 0.063 0.000 0.810 37 A HN 0.633 8.841 8.150 0.096 0.000 0.448 38 E N -1.000 119.235 120.200 0.059 0.000 2.077 38 E HA -0.327 4.045 4.350 0.037 0.000 0.193 38 E C 1.332 177.947 176.600 0.025 0.000 0.989 38 E CA 2.559 58.982 56.400 0.038 0.000 0.800 38 E CB -0.772 28.944 29.700 0.028 0.000 0.746 38 E HN 0.111 8.486 8.360 0.058 0.020 0.452 39 A N 0.186 123.025 122.820 0.032 0.000 1.841 39 A HA -0.266 4.054 4.320 0.000 0.000 0.214 39 A C 2.178 179.760 177.584 -0.003 0.000 1.195 39 A CA 3.178 55.223 52.037 0.013 0.000 0.611 39 A CB -0.450 18.562 19.000 0.022 0.000 0.835 39 A HN -0.422 7.621 8.150 0.048 0.136 0.443 40 V N -3.054 116.884 119.914 0.040 0.000 2.278 40 V HA -0.578 3.557 4.120 0.024 0.000 0.251 40 V C 1.836 177.864 176.094 -0.110 0.000 1.062 40 V CA 3.924 66.262 62.300 0.063 0.000 1.038 40 V CB -1.492 30.462 31.823 0.218 0.000 0.646 40 V HN -0.510 7.719 8.190 0.064 0.000 0.447 41 E N 0.541 120.731 120.200 -0.017 0.000 2.085 41 E HA -0.414 3.694 4.350 -0.404 0.000 0.194 41 E C 1.309 177.754 176.600 -0.258 0.000 0.994 41 E CA 2.945 59.253 56.400 -0.152 0.000 0.801 41 E CB -0.353 29.376 29.700 0.049 0.000 0.743 41 E HN -0.495 7.917 8.360 0.086 0.000 0.453 42 R N -2.608 117.812 120.500 -0.134 0.000 2.193 42 R HA -0.177 4.095 4.340 -0.112 0.000 0.213 42 R C 1.860 178.085 176.300 -0.124 0.000 1.055 42 R CA 1.884 57.918 56.100 -0.110 0.000 0.995 42 R CB 0.167 30.433 30.300 -0.056 0.000 0.893 42 R HN -0.227 7.922 8.270 -0.076 0.076 0.459 43 E N -2.087 118.025 120.200 -0.147 0.000 2.152 43 E HA -0.162 4.143 4.350 -0.074 0.000 0.192 43 E C 0.655 177.159 176.600 -0.160 0.000 0.983 43 E CA 1.446 57.775 56.400 -0.118 0.000 0.818 43 E CB 0.142 29.790 29.700 -0.086 0.000 0.758 43 E HN -0.266 7.770 8.360 -0.153 0.232 0.467 44 Q N 0.925 120.523 119.800 -0.338 0.000 2.297 44 Q HA 0.155 4.374 4.340 -0.202 0.000 0.267 44 Q C -1.989 173.911 176.000 -0.165 0.000 1.006 44 Q CA -2.303 53.293 55.803 -0.344 0.000 0.896 44 Q CB 0.589 28.801 28.738 -0.876 0.000 1.186 44 Q HN -0.591 7.299 8.270 -0.464 0.101 0.392 45 P HA -0.029 4.414 4.420 0.039 0.000 0.265 45 P C 0.230 177.538 177.300 0.013 0.000 1.222 45 P CA 0.169 63.311 63.100 0.071 0.000 0.767 45 P CB 0.378 32.221 31.700 0.238 0.000 0.801 46 E N 6.168 126.283 120.200 -0.142 0.000 2.208 46 E HA -0.542 3.748 4.350 -0.101 0.000 0.202 46 E C 1.966 178.470 176.600 -0.159 0.000 1.014 46 E CA 3.232 59.520 56.400 -0.187 0.000 0.819 46 E CB -0.968 28.578 29.700 -0.258 0.000 0.735 46 E HN 0.615 8.887 8.360 -0.146 0.000 0.469 47 H N -0.437 118.641 119.070 0.013 0.000 2.321 47 H HA -0.238 4.329 4.556 0.017 0.000 0.295 47 H C 1.224 176.576 175.328 0.041 0.000 1.102 47 H CA 2.710 58.770 56.048 0.019 0.000 1.266 47 H CB -0.319 29.448 29.762 0.008 0.000 1.363 47 H HN -0.014 7.866 8.280 -0.602 0.039 0.492 48 L N -6.744 114.593 121.223 0.190 0.000 2.848 48 L HA 0.402 4.838 4.340 0.161 0.000 0.240 48 L C 0.252 177.255 176.870 0.221 0.000 1.232 48 L CA -1.126 53.825 54.840 0.186 0.000 1.031 48 L CB -0.936 41.229 42.059 0.177 0.000 1.338 48 L HN -0.118 8.216 8.230 0.196 0.013 0.509 49 R N 2.714 123.299 120.500 0.142 0.000 2.133 49 R HA -0.431 4.203 4.340 0.129 -0.218 0.247 49 R C 1.580 178.005 176.300 0.207 0.000 1.151 49 R CA 3.559 59.742 56.100 0.138 0.000 0.971 49 R CB -0.899 29.440 30.300 0.065 0.000 0.866 49 R HN 0.179 8.319 8.270 0.093 0.185 0.447 50 S N -0.894 114.919 115.700 0.190 0.000 2.374 50 S HA -0.275 4.282 4.470 0.145 0.000 0.227 50 S C 1.286 176.044 174.600 0.264 0.000 1.037 50 S CA 3.619 61.934 58.200 0.191 0.000 1.024 50 S CB -0.635 62.665 63.200 0.166 0.000 0.861 50 S HN 0.128 8.518 8.310 0.160 0.016 0.456 51 W N 0.728 122.100 121.300 0.119 0.000 2.321 51 W HA -0.354 4.363 4.660 0.096 0.000 0.306 51 W C 1.222 177.858 176.519 0.195 0.000 1.217 51 W CA 2.752 60.177 57.345 0.133 0.000 1.257 51 W CB 0.070 29.608 29.460 0.129 0.000 1.145 51 W HN 0.179 8.505 8.180 0.444 0.120 0.509 52 F N -0.072 119.904 119.950 0.044 0.000 2.134 52 F HA -0.487 3.932 4.527 -0.179 0.000 0.299 52 F C 2.083 177.826 175.800 -0.095 0.000 1.097 52 F CA 3.679 61.636 58.000 -0.072 0.000 1.264 52 F CB -0.433 38.575 39.000 0.014 0.000 1.001 52 F HN -0.599 7.864 8.300 0.452 0.109 0.479 53 R N -1.184 119.368 120.500 0.087 0.000 2.070 53 R HA -0.375 3.939 4.340 -0.042 0.000 0.233 53 R C 2.360 178.599 176.300 -0.102 0.000 1.137 53 R CA 3.247 59.341 56.100 -0.009 0.000 0.945 53 R CB -0.558 29.774 30.300 0.055 0.000 0.845 53 R HN -0.394 7.920 8.270 0.206 0.080 0.430 54 E N -1.275 118.869 120.200 -0.093 0.000 2.058 54 E HA -0.325 3.971 4.350 -0.090 0.000 0.194 54 E C 2.976 179.408 176.600 -0.279 0.000 0.997 54 E CA 2.770 59.087 56.400 -0.138 0.000 0.801 54 E CB -0.549 29.114 29.700 -0.063 0.000 0.746 54 E HN 0.203 8.552 8.360 -0.019 0.000 0.450 55 R N -1.657 118.558 120.500 -0.475 0.000 2.120 55 R HA -0.243 3.780 4.340 -0.529 0.000 0.234 55 R C 2.248 178.386 176.300 -0.270 0.000 1.123 55 R CA 1.611 57.406 56.100 -0.509 0.000 0.975 55 R CB -0.769 29.119 30.300 -0.687 0.000 0.866 55 R HN 0.168 8.012 8.270 -0.530 0.107 0.446 56 L N 0.129 121.177 121.223 -0.291 0.000 2.012 56 L HA -0.261 3.951 4.340 -0.214 0.000 0.210 56 L C 2.072 178.856 176.870 -0.143 0.000 1.073 56 L CA 2.886 57.584 54.840 -0.237 0.000 0.748 56 L CB -1.088 40.804 42.059 -0.278 0.000 0.891 56 L HN 0.286 8.097 8.230 -0.335 0.218 0.431 57 I N -1.545 118.937 120.570 -0.146 0.000 2.208 57 I HA -0.615 3.501 4.170 -0.090 0.000 0.245 57 I C 1.548 177.582 176.117 -0.138 0.000 1.097 57 I CA 4.538 65.769 61.300 -0.115 0.000 1.363 57 I CB -0.804 37.138 38.000 -0.096 0.000 1.051 57 I HN -0.595 7.519 8.210 -0.160 0.000 0.413 58 A N -0.465 122.226 122.820 -0.215 0.000 1.908 58 A HA -0.374 3.823 4.320 -0.206 0.000 0.218 58 A C 2.260 179.652 177.584 -0.321 0.000 1.181 58 A CA 3.358 55.220 52.037 -0.291 0.000 0.627 58 A CB -1.013 17.738 19.000 -0.415 0.000 0.818 58 A HN -0.449 7.488 8.150 -0.234 0.072 0.445 59 H N -1.888 117.093 119.070 -0.147 0.000 2.462 59 H HA -0.125 4.379 4.556 -0.088 0.000 0.292 59 H C 2.995 178.270 175.328 -0.088 0.000 1.049 59 H CA 3.496 59.474 56.048 -0.117 0.000 1.334 59 H CB 0.051 29.720 29.762 -0.156 0.000 1.404 59 H HN 0.224 8.162 8.280 -0.266 0.183 0.544 60 R N -0.797 119.699 120.500 -0.005 0.000 2.073 60 R HA -0.241 4.097 4.340 -0.004 0.000 0.234 60 R C 2.780 179.064 176.300 -0.026 0.000 1.134 60 R CA 2.537 58.625 56.100 -0.020 0.000 0.952 60 R CB -0.560 29.715 30.300 -0.041 0.000 0.850 60 R HN 0.365 8.388 8.270 -0.042 0.221 0.433 61 L N 0.107 121.300 121.223 -0.050 0.000 2.013 61 L HA -0.312 4.006 4.340 -0.037 0.000 0.212 61 L C 1.168 178.020 176.870 -0.031 0.000 1.073 61 L CA 3.773 58.585 54.840 -0.047 0.000 0.753 61 L CB -1.117 40.903 42.059 -0.065 0.000 0.890 61 L HN 0.083 8.270 8.230 -0.072 0.000 0.432 62 A N -2.605 120.196 122.820 -0.032 0.000 2.067 62 A HA -0.251 4.064 4.320 -0.008 0.000 0.219 62 A C 1.897 179.497 177.584 0.027 0.000 1.158 62 A CA 2.973 55.011 52.037 0.001 0.000 0.661 62 A CB -0.860 18.153 19.000 0.022 0.000 0.801 62 A HN 0.120 8.180 8.150 -0.063 0.052 0.452 63 S N -1.111 114.605 115.700 0.027 0.000 2.362 63 S HA -0.159 4.333 4.470 0.037 0.000 0.221 63 S C 2.152 176.753 174.600 0.002 0.000 1.032 63 S CA 2.982 61.196 58.200 0.023 0.000 0.973 63 S CB 0.322 63.535 63.200 0.021 0.000 0.849 63 S HN -0.220 7.874 8.310 0.023 0.229 0.465 64 V N -0.952 118.958 119.914 -0.007 0.000 2.667 64 V HA -0.131 3.979 4.120 -0.016 0.000 0.252 64 V C 1.319 177.406 176.094 -0.011 0.000 1.065 64 V CA 2.176 64.468 62.300 -0.013 0.000 1.083 64 V CB -0.261 31.551 31.823 -0.018 0.000 0.692 64 V HN -0.069 8.117 8.190 -0.008 0.000 0.468 65 N N -0.931 117.764 118.700 -0.008 0.000 2.223 65 N HA -0.228 4.507 4.740 -0.009 0.000 0.185 65 N C 1.068 176.577 175.510 -0.001 0.000 1.016 65 N CA 2.394 55.441 53.050 -0.006 0.000 0.863 65 N CB 0.630 39.112 38.487 -0.007 0.000 0.983 65 N HN -0.153 8.215 8.380 -0.008 0.007 0.429 66 L N -5.140 116.085 121.223 0.003 0.000 3.153 66 L HA -0.537 3.809 4.340 0.010 0.000 0.369 66 L C 0.475 177.355 176.870 0.017 0.000 3.110 66 L CA 2.740 57.584 54.840 0.008 0.000 2.423 66 L CB -1.927 40.132 42.059 0.000 0.000 2.474 66 L HN -0.429 7.648 8.230 0.004 0.154 0.797 67 S N -1.832 113.875 115.700 0.012 0.000 2.452 67 S HA -0.380 4.099 4.470 0.014 0.000 0.253 67 S C 1.251 175.863 174.600 0.021 0.000 1.061 67 S CA 2.721 60.929 58.200 0.013 0.000 1.273 67 S CB 0.414 63.617 63.200 0.005 0.000 1.191 67 S HN -0.176 8.049 8.310 0.006 0.089 0.430 68 R N -3.430 117.083 120.500 0.020 0.000 3.997 68 R HA -0.376 3.979 4.340 0.025 0.000 0.431 68 R C -1.560 174.757 176.300 0.029 0.000 1.066 68 R CA 1.359 57.477 56.100 0.030 0.000 1.382 68 R CB -0.891 29.437 30.300 0.047 0.000 1.978 68 R HN -0.233 8.333 8.270 0.014 -0.288 0.550 69 L N -3.663 117.572 121.223 0.020 0.000 3.271 69 L HA -0.191 4.154 4.340 0.008 0.000 0.625 69 L C -1.682 175.207 176.870 0.032 0.000 1.016 69 L CA -0.537 54.312 54.840 0.015 0.000 1.256 69 L CB -0.774 41.288 42.059 0.005 0.000 1.457 69 L HN -0.016 8.096 8.230 0.017 0.129 0.754 70 P HA 0.170 4.639 4.420 0.082 0.000 0.338 70 P C -0.550 176.809 177.300 0.098 0.000 1.417 70 P CA -0.408 62.739 63.100 0.078 0.000 0.868 70 P CB 0.665 32.417 31.700 0.087 0.000 2.131 71 Y N 0.363 120.674 120.300 0.019 0.000 2.159 71 Y HA -0.247 4.313 4.550 0.015 0.000 0.263 71 Y C -0.165 175.742 175.900 0.013 0.000 1.082 71 Y CA 2.162 60.271 58.100 0.015 0.000 1.072 71 Y CB -0.358 38.111 38.460 0.014 0.000 1.003 71 Y HN -0.188 8.236 8.280 0.241 0.000 0.474 72 E N -1.802 118.240 120.200 -0.263 0.000 8.951 72 E HA -0.269 4.006 4.350 -0.125 0.000 0.467 72 E C -2.306 173.794 176.600 -0.833 0.000 1.277 72 E CA 0.754 56.939 56.400 -0.358 0.000 2.218 72 E CB -0.734 28.864 29.700 -0.171 0.000 1.018 72 E HN 0.145 8.623 8.360 0.196 0.000 0.336 73 P HA -0.050 4.135 4.420 -0.392 0.000 0.239 73 P C -0.983 176.178 177.300 -0.231 0.000 1.215 73 P CA 0.256 63.180 63.100 -0.294 0.000 0.654 73 P CB 0.407 32.053 31.700 -0.091 0.000 1.146 74 K N -1.914 118.414 120.400 -0.120 0.000 6.281 74 K HA -0.155 4.129 4.320 -0.060 0.000 0.629 74 K C -1.342 175.213 176.600 -0.074 0.000 1.517 74 K CA 0.578 56.813 56.287 -0.087 0.000 1.607 74 K CB -1.878 30.568 32.500 -0.090 0.000 1.837 74 K HN 0.220 8.418 8.250 -0.088 0.000 0.354 75 L N 1.360 122.556 121.223 -0.046 0.000 2.466 75 L HA 0.486 4.807 4.340 -0.032 0.000 0.258 75 L C -0.957 175.902 176.870 -0.019 0.000 0.973 75 L CA -0.766 54.056 54.840 -0.031 0.000 0.826 75 L CB 1.903 43.948 42.059 -0.024 0.000 1.372 75 L HN -0.111 8.097 8.230 -0.037 0.000 0.409 76 K N 0.000 120.392 120.400 -0.013 0.000 2.780 76 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 76 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 76 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 76 K HN 0.000 8.242 8.250 -0.013 0.000 0.543