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 1jq4_9_A DATA FIRST_RESID 1 DATA SEQUENCE MQRVHTITAV TEDGESLRFE CRSDEDVITA ALRQNIFLMS SCREGGCATC DATA SEQUENCE KALCSEGDYD LKGCSVQALP PEEEEEGLVL LCRTYPKTDL EIELPYTH 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 Q N 1.406 121.198 119.800 -0.013 0.000 2.204 2 Q HA 0.332 4.672 4.340 0.000 0.000 0.254 2 Q C -0.568 175.408 176.000 -0.041 0.000 0.981 2 Q CA -0.575 55.218 55.803 -0.018 0.000 0.897 2 Q CB 1.491 30.211 28.738 -0.029 0.000 1.273 2 Q HN 0.066 8.325 8.270 -0.019 0.000 0.464 3 R N 0.632 121.104 120.500 -0.046 0.000 2.407 3 R HA 0.244 4.545 4.340 -0.065 0.000 0.303 3 R C -1.263 174.784 176.300 -0.422 0.000 0.981 3 R CA -0.664 55.381 56.100 -0.091 0.000 0.905 3 R CB 1.107 31.460 30.300 0.089 0.000 1.099 3 R HN 0.257 8.523 8.270 -0.006 0.000 0.459 4 V N 1.413 121.103 119.914 -0.374 0.000 3.036 4 V HA 0.188 3.956 4.120 -0.586 0.000 0.308 4 V C -0.971 174.753 176.094 -0.617 0.000 1.070 4 V CA -1.728 60.270 62.300 -0.504 0.000 1.056 4 V CB 1.373 33.079 31.823 -0.195 0.000 1.084 4 V HN 0.187 8.263 8.190 -0.190 0.000 0.471 5 H N 4.038 123.116 119.070 0.013 0.000 2.851 5 H HA 0.382 4.948 4.556 0.018 0.000 0.372 5 H C -1.477 173.859 175.328 0.013 0.000 1.158 5 H CA -1.146 54.911 56.048 0.016 0.000 1.159 5 H CB 3.438 33.213 29.762 0.022 0.000 1.757 5 H HN 0.028 8.140 8.280 -0.280 0.000 0.546 6 T N 4.856 119.487 114.554 0.128 0.000 2.864 6 T HA 0.339 4.737 4.350 0.081 0.000 0.299 6 T C -2.044 172.690 174.700 0.056 0.000 1.011 6 T CA -0.282 61.864 62.100 0.076 0.000 0.975 6 T CB 1.036 69.931 68.868 0.045 0.000 0.962 6 T HN 0.397 8.719 8.240 0.138 0.000 0.448 7 I N 7.988 128.604 120.570 0.076 0.000 2.339 7 I HA 0.299 4.599 4.170 -0.036 -0.151 0.290 7 I C -1.875 174.325 176.117 0.138 0.000 0.994 7 I CA -2.627 58.699 61.300 0.042 0.000 1.191 7 I CB 2.516 40.503 38.000 -0.021 0.000 1.343 7 I HN -0.033 8.248 8.210 0.119 0.000 0.458 8 T N 11.576 126.166 114.554 0.061 0.000 2.801 8 T HA 0.348 4.877 4.350 0.077 -0.132 0.306 8 T C -1.931 172.812 174.700 0.072 0.000 1.020 8 T CA -0.300 61.838 62.100 0.064 0.000 0.948 8 T CB -0.063 68.813 68.868 0.012 0.000 0.962 8 T HN 0.078 8.320 8.240 0.004 0.000 0.465 9 A N 8.823 131.746 122.820 0.171 0.000 2.311 9 A HA 1.003 5.612 4.320 0.044 -0.262 0.306 9 A C -2.030 175.626 177.584 0.120 0.000 1.189 9 A CA -1.933 50.185 52.037 0.135 0.000 0.791 9 A CB 2.899 22.013 19.000 0.190 0.000 1.172 9 A HN 0.751 9.064 8.150 0.272 0.000 0.481 10 V N 5.964 125.907 119.914 0.048 0.000 2.495 10 V HA 0.642 4.922 4.120 0.053 -0.128 0.298 10 V C -0.354 175.754 176.094 0.024 0.000 1.031 10 V CA -2.487 59.834 62.300 0.036 0.000 0.871 10 V CB 2.903 34.733 31.823 0.011 0.000 0.988 10 V HN -0.147 8.056 8.190 0.021 0.000 0.432 11 T N 3.941 118.524 114.554 0.049 0.000 2.817 11 T HA 0.191 4.538 4.350 -0.005 0.000 0.293 11 T C 1.197 175.914 174.700 0.028 0.000 0.964 11 T CA -1.382 60.746 62.100 0.047 0.000 1.085 11 T CB 1.674 70.636 68.868 0.157 0.000 0.921 11 T HN 0.803 8.988 8.240 0.070 0.097 0.502 12 E N 4.424 124.614 120.200 -0.017 0.000 2.472 12 E HA -0.262 4.061 4.350 -0.045 0.000 0.200 12 E C 0.237 176.808 176.600 -0.050 0.000 1.046 12 E CA 1.694 58.054 56.400 -0.066 0.000 0.871 12 E CB -0.646 28.962 29.700 -0.154 0.000 0.806 12 E HN 0.465 8.803 8.360 -0.036 0.000 0.533 13 D N -2.924 117.499 120.400 0.038 0.000 2.178 13 D HA -0.210 4.579 4.640 0.076 -0.104 0.201 13 D C 0.972 177.315 176.300 0.071 0.000 0.980 13 D CA 1.751 55.799 54.000 0.079 0.000 0.842 13 D CB 0.663 41.544 40.800 0.135 0.000 0.948 13 D HN -0.125 8.222 8.370 0.083 0.072 0.472 14 G N -3.084 105.752 108.800 0.060 0.000 2.834 14 G HA2 -0.105 3.879 3.960 0.041 0.000 0.217 14 G HA3 -0.105 3.886 3.960 0.051 0.000 0.217 14 G C -1.531 173.395 174.900 0.043 0.000 0.974 14 G CA -0.368 44.761 45.100 0.049 0.000 0.826 14 G HN -0.137 8.057 8.290 0.062 0.133 0.584 15 E N 0.317 120.550 120.200 0.055 0.000 2.207 15 E HA 0.349 4.717 4.350 0.031 0.000 0.270 15 E C -1.822 174.800 176.600 0.036 0.000 0.927 15 E CA -1.777 54.651 56.400 0.047 0.000 0.799 15 E CB 2.409 32.152 29.700 0.072 0.000 1.172 15 E HN -0.363 8.040 8.360 0.071 0.000 0.404 16 S N 1.699 117.403 115.700 0.006 0.000 2.614 16 S HA 0.253 4.727 4.470 0.008 0.000 0.288 16 S C -1.542 173.009 174.600 -0.082 0.000 1.137 16 S CA -0.925 57.265 58.200 -0.016 0.000 0.992 16 S CB 1.772 64.961 63.200 -0.019 0.000 1.026 16 S HN 0.212 8.519 8.310 -0.004 0.000 0.486 17 L N 3.913 125.056 121.223 -0.134 0.000 2.465 17 L HA 0.318 4.473 4.340 -0.308 0.000 0.257 17 L C -2.652 173.956 176.870 -0.436 0.000 0.988 17 L CA -0.388 54.223 54.840 -0.382 0.000 0.827 17 L CB 4.650 46.296 42.059 -0.688 0.000 1.397 17 L HN 0.257 8.458 8.230 -0.050 0.000 0.410 18 R N 3.920 124.156 120.500 -0.440 0.000 2.288 18 R HA 0.399 4.855 4.340 -0.081 -0.166 0.326 18 R C -1.155 174.964 176.300 -0.301 0.000 0.959 18 R CA -0.786 55.172 56.100 -0.237 0.000 0.834 18 R CB 0.699 30.926 30.300 -0.121 0.000 1.157 18 R HN 0.130 8.147 8.270 -0.422 0.000 0.470 19 F N 5.449 125.377 119.950 -0.036 0.000 2.408 19 F HA 0.207 4.713 4.527 -0.034 0.000 0.325 19 F C -0.929 174.854 175.800 -0.028 0.000 1.082 19 F CA -1.498 56.481 58.000 -0.036 0.000 1.032 19 F CB 2.445 41.417 39.000 -0.047 0.000 1.259 19 F HN 0.440 8.987 8.300 0.411 0.000 0.503 20 E N -0.413 119.889 120.200 0.170 0.000 2.222 20 E HA 0.572 4.974 4.350 0.087 0.000 0.267 20 E C -1.391 175.256 176.600 0.079 0.000 0.884 20 E CA -1.579 54.876 56.400 0.091 0.000 0.764 20 E CB 3.782 33.508 29.700 0.043 0.000 1.169 20 E HN 0.077 8.541 8.360 0.174 0.000 0.413 21 C N -0.481 118.862 119.300 0.071 0.000 3.113 21 C HA 0.350 4.834 4.460 0.039 0.000 0.376 21 C C -2.622 172.415 174.990 0.078 0.000 1.077 21 C CA -1.505 57.554 59.018 0.069 0.000 1.253 21 C CB 3.344 31.130 27.740 0.077 0.000 1.637 21 C HN 0.405 8.682 8.230 0.078 0.000 0.535 22 R N 1.418 121.930 120.500 0.020 0.000 2.720 22 R HA 0.222 4.270 4.340 -0.488 0.000 0.272 22 R C 0.368 176.737 176.300 0.114 0.000 0.991 22 R CA -0.948 55.082 56.100 -0.117 0.000 1.010 22 R CB 2.106 32.329 30.300 -0.129 0.000 1.141 22 R HN 0.229 8.510 8.270 0.019 0.000 0.494 23 S N -0.462 115.372 115.700 0.222 0.000 3.953 23 S HA -0.452 4.253 4.470 0.393 0.000 0.305 23 S C -0.771 173.955 174.600 0.210 0.000 1.776 23 S CA 2.905 61.292 58.200 0.312 0.000 4.019 23 S CB -0.417 62.844 63.200 0.102 0.000 0.665 23 S HN 0.519 8.774 8.310 -0.092 0.000 0.461 24 D N 3.939 124.411 120.400 0.119 0.000 2.374 24 D HA 0.081 4.699 4.640 -0.037 0.000 0.240 24 D C 0.140 176.468 176.300 0.047 0.000 1.229 24 D CA 0.588 54.603 54.000 0.025 0.000 0.895 24 D CB 0.132 40.935 40.800 0.004 0.000 1.046 24 D HN -0.091 8.311 8.370 0.109 0.032 0.498 25 E N 4.358 124.537 120.200 -0.036 0.000 2.008 25 E HA -0.229 4.150 4.350 0.048 0.000 0.191 25 E C -0.084 176.529 176.600 0.020 0.000 0.986 25 E CA 1.751 58.149 56.400 -0.003 0.000 0.807 25 E CB 0.618 30.325 29.700 0.012 0.000 0.766 25 E HN -0.097 8.192 8.360 -0.118 0.000 0.450 26 D N -1.522 118.928 120.400 0.084 0.000 7.011 26 D HA -0.271 4.469 4.640 0.166 0.000 0.125 26 D C 0.919 177.152 176.300 -0.112 0.000 1.093 26 D CA 1.106 55.130 54.000 0.040 0.000 0.765 26 D CB -0.678 40.109 40.800 -0.021 0.000 1.507 26 D HN -0.509 7.923 8.370 0.103 0.000 0.865 27 V N 3.482 123.276 119.914 -0.200 0.000 2.568 27 V HA -0.437 3.365 4.120 -0.531 0.000 0.253 27 V C 0.701 176.546 176.094 -0.416 0.000 1.072 27 V CA 2.804 64.844 62.300 -0.433 0.000 1.084 27 V CB 0.368 31.924 31.823 -0.445 0.000 0.676 27 V HN 0.576 8.677 8.190 -0.148 0.000 0.469 28 I N -1.658 118.773 120.570 -0.232 0.000 2.188 28 I HA -0.467 3.578 4.170 -0.207 0.000 0.237 28 I C 1.489 177.503 176.117 -0.171 0.000 1.073 28 I CA 3.670 64.862 61.300 -0.179 0.000 1.359 28 I CB -0.488 37.459 38.000 -0.089 0.000 1.083 28 I HN -0.160 7.919 8.210 -0.161 0.034 0.412 29 T N 1.054 115.536 114.554 -0.119 0.000 2.665 29 T HA -0.507 3.792 4.350 -0.085 0.000 0.268 29 T C 1.799 176.429 174.700 -0.118 0.000 1.035 29 T CA 4.779 66.821 62.100 -0.097 0.000 1.151 29 T CB -0.257 68.572 68.868 -0.065 0.000 0.862 29 T HN -0.423 7.759 8.240 -0.097 0.000 0.438 30 A N 0.916 123.662 122.820 -0.124 0.000 1.851 30 A HA -0.343 3.946 4.320 -0.052 0.000 0.216 30 A C 1.486 178.991 177.584 -0.132 0.000 1.195 30 A CA 3.270 55.247 52.037 -0.100 0.000 0.622 30 A CB -0.753 18.190 19.000 -0.096 0.000 0.831 30 A HN 0.442 8.414 8.150 -0.125 0.103 0.444 31 A N -3.354 119.316 122.820 -0.250 0.000 2.209 31 A HA -0.209 4.147 4.320 0.060 0.000 0.212 31 A C 1.965 179.360 177.584 -0.314 0.000 1.158 31 A CA 1.949 53.877 52.037 -0.181 0.000 0.742 31 A CB -0.669 18.024 19.000 -0.511 0.000 0.790 31 A HN -0.447 7.375 8.150 -0.374 0.104 0.472 32 L N -1.943 119.067 121.223 -0.355 0.000 2.209 32 L HA 0.014 3.929 4.340 -1.061 -0.211 0.207 32 L C 1.640 178.252 176.870 -0.430 0.000 1.094 32 L CA 1.712 56.214 54.840 -0.563 0.000 0.790 32 L CB 0.107 42.002 42.059 -0.273 0.000 0.932 32 L HN 0.064 7.951 8.230 -0.265 0.184 0.447 33 R N -2.503 117.870 120.500 -0.212 0.000 2.161 33 R HA -0.176 4.118 4.340 -0.076 0.000 0.213 33 R C 1.956 178.208 176.300 -0.080 0.000 1.055 33 R CA 2.034 58.071 56.100 -0.105 0.000 0.996 33 R CB 0.142 30.407 30.300 -0.058 0.000 0.901 33 R HN -0.224 7.828 8.270 -0.184 0.108 0.456 34 Q N -3.016 116.733 119.800 -0.086 0.000 2.033 34 Q HA -0.084 4.255 4.340 -0.002 0.000 0.196 34 Q C 0.457 176.439 176.000 -0.029 0.000 0.970 34 Q CA 2.038 57.828 55.803 -0.022 0.000 0.828 34 Q CB 0.831 29.597 28.738 0.046 0.000 0.895 34 Q HN -0.014 8.094 8.270 -0.117 0.093 0.440 35 N N -7.219 111.421 118.700 -0.101 0.000 2.466 35 N HA -0.179 4.601 4.740 0.068 0.000 0.331 35 N C -1.117 174.361 175.510 -0.054 0.000 1.149 35 N CA 0.297 53.341 53.050 -0.009 0.000 2.034 35 N CB 1.657 40.188 38.487 0.073 0.000 2.182 35 N HN -0.629 7.639 8.380 -0.186 0.000 1.142 36 I N 0.040 120.543 120.570 -0.111 0.000 3.269 36 I HA -0.006 4.286 4.170 0.204 0.000 0.287 36 I C -1.088 174.806 176.117 -0.372 0.000 1.152 36 I CA -0.016 61.294 61.300 0.017 0.000 1.263 36 I CB 0.629 38.755 38.000 0.210 0.000 1.439 36 I HN -0.493 7.681 8.210 -0.060 0.000 0.637 37 F N -0.696 119.305 119.950 0.084 0.000 3.065 37 F HA 0.224 4.771 4.527 0.033 0.000 0.383 37 F C -0.482 175.348 175.800 0.050 0.000 1.259 37 F CA -0.807 57.222 58.000 0.049 0.000 1.217 37 F CB 0.284 39.308 39.000 0.040 0.000 2.042 37 F HN 0.006 8.469 8.300 0.271 0.000 0.641 38 L N -0.632 120.666 121.223 0.125 0.000 2.488 38 L HA 0.318 4.753 4.340 0.158 0.000 0.249 38 L C -1.067 175.869 176.870 0.109 0.000 1.151 38 L CA -0.401 54.511 54.840 0.121 0.000 0.806 38 L CB 1.400 43.500 42.059 0.069 0.000 1.261 38 L HN -0.534 7.708 8.230 0.020 0.000 0.484 39 M N 0.245 119.925 119.600 0.133 0.000 2.363 39 M HA 0.150 4.678 4.480 0.080 0.000 0.256 39 M C -1.019 175.393 176.300 0.186 0.000 1.005 39 M CA 0.189 55.560 55.300 0.119 0.000 0.890 39 M CB 1.567 34.230 32.600 0.106 0.000 2.101 39 M HN 0.260 8.659 8.290 0.181 0.000 0.476 40 S N 5.301 121.081 115.700 0.134 0.000 2.436 40 S HA -0.165 4.406 4.470 0.168 0.000 0.215 40 S C 0.047 174.789 174.600 0.237 0.000 1.047 40 S CA 1.490 59.787 58.200 0.162 0.000 1.086 40 S CB 0.400 63.630 63.200 0.051 0.000 1.072 40 S HN 0.378 8.735 8.310 0.077 0.000 0.411 41 S N -0.069 115.712 115.700 0.135 0.000 6.176 41 S HA -0.033 4.501 4.470 0.106 0.000 0.108 41 S C -0.017 174.622 174.600 0.066 0.000 1.234 41 S CA 0.370 58.635 58.200 0.109 0.000 1.275 41 S CB 0.027 63.300 63.200 0.122 0.000 1.979 41 S HN 0.033 8.401 8.310 0.095 0.000 0.622 42 C N 1.301 120.634 119.300 0.054 0.000 2.791 42 C HA 0.185 4.666 4.460 0.035 0.000 0.288 42 C C -0.200 174.810 174.990 0.033 0.000 1.271 42 C CA -1.226 57.815 59.018 0.038 0.000 1.726 42 C CB 2.124 29.883 27.740 0.032 0.000 2.145 42 C HN 0.210 8.474 8.230 0.058 0.000 0.572 43 R N 0.459 120.979 120.500 0.034 0.000 3.267 43 R HA -0.366 3.989 4.340 0.025 0.000 0.254 43 R C -0.968 175.345 176.300 0.021 0.000 0.993 43 R CA 1.062 57.178 56.100 0.026 0.000 0.670 43 R CB -1.719 28.597 30.300 0.026 0.000 1.125 43 R HN 0.112 8.406 8.270 0.040 0.000 0.434 44 E N -0.906 119.306 120.200 0.020 0.000 2.641 44 E HA 0.135 4.493 4.350 0.014 0.000 0.224 44 E C -0.301 176.306 176.600 0.013 0.000 0.951 44 E CA -0.616 55.793 56.400 0.016 0.000 1.102 44 E CB 1.293 31.003 29.700 0.016 0.000 1.091 44 E HN -0.269 8.105 8.360 0.022 0.000 0.507 45 G N 0.007 108.815 108.800 0.014 0.000 2.366 45 G HA2 -0.318 3.648 3.960 0.010 0.000 0.299 45 G HA3 -0.318 3.737 3.960 0.008 -0.090 0.299 45 G C -0.346 174.559 174.900 0.009 0.000 1.020 45 G CA 0.759 45.865 45.100 0.010 0.000 1.026 45 G HN 0.233 8.532 8.290 0.016 0.000 0.512 46 G N -4.661 104.146 108.800 0.012 0.000 4.162 46 G HA2 0.180 4.145 3.960 0.008 0.000 0.252 46 G HA3 0.180 4.146 3.960 0.010 0.000 0.252 46 G C 0.013 174.921 174.900 0.013 0.000 1.064 46 G CA 0.799 45.905 45.100 0.010 0.000 0.850 46 G HN 0.112 8.410 8.290 0.014 0.000 0.454 47 C N 0.262 119.572 119.300 0.016 0.000 2.520 47 C HA 0.050 4.521 4.460 0.018 0.000 0.291 47 C C 1.205 176.205 174.990 0.017 0.000 1.364 47 C CA 0.343 59.372 59.018 0.019 0.000 1.781 47 C CB 0.689 28.444 27.740 0.026 0.000 2.171 47 C HN -0.038 8.202 8.230 0.017 0.000 0.516 48 A N -1.837 120.992 122.820 0.016 0.000 3.153 48 A HA -0.476 3.850 4.320 0.010 0.000 0.265 48 A C -0.360 177.234 177.584 0.017 0.000 1.212 48 A CA 1.419 53.464 52.037 0.013 0.000 1.018 48 A CB -1.442 17.564 19.000 0.011 0.000 1.130 48 A HN 0.669 8.828 8.150 0.015 0.000 0.873 49 T N -0.523 114.045 114.554 0.023 0.000 3.033 49 T HA -0.126 4.240 4.350 0.027 0.000 0.248 49 T C 0.874 175.594 174.700 0.033 0.000 1.040 49 T CA 2.756 64.874 62.100 0.030 0.000 1.133 49 T CB 0.307 69.198 68.868 0.038 0.000 0.895 49 T HN 0.168 8.353 8.240 0.025 0.070 0.465 50 C N 0.658 119.978 119.300 0.033 0.000 3.684 50 C HA 0.061 4.544 4.460 0.039 0.000 0.584 50 C C -0.877 174.107 174.990 -0.010 0.000 1.130 50 C CA -1.070 57.962 59.018 0.022 0.000 1.194 50 C CB -1.817 25.939 27.740 0.027 0.000 1.457 50 C HN -0.133 8.117 8.230 0.034 0.000 0.647 51 K N 3.343 123.739 120.400 -0.005 0.000 2.110 51 K HA -0.115 4.197 4.320 -0.013 0.000 0.260 51 K C -0.387 176.192 176.600 -0.035 0.000 1.126 51 K CA 0.073 56.351 56.287 -0.015 0.000 1.005 51 K CB -0.386 32.113 32.500 -0.003 0.000 1.336 51 K HN 0.270 8.456 8.250 0.008 0.069 0.369 52 A N 4.883 127.670 122.820 -0.055 0.000 2.280 52 A HA 0.072 4.454 4.320 -0.097 -0.120 0.268 52 A C -2.253 175.299 177.584 -0.052 0.000 1.111 52 A CA -1.005 50.984 52.037 -0.080 0.000 0.814 52 A CB 2.230 21.163 19.000 -0.111 0.000 1.093 52 A HN 0.260 8.380 8.150 -0.049 0.000 0.498 53 L N -3.320 117.870 121.223 -0.056 0.000 2.341 53 L HA 0.525 4.850 4.340 -0.025 0.000 0.267 53 L C -1.740 175.110 176.870 -0.033 0.000 1.009 53 L CA -1.236 53.583 54.840 -0.036 0.000 0.819 53 L CB 4.317 46.354 42.059 -0.035 0.000 1.323 53 L HN 0.132 8.318 8.230 -0.073 0.000 0.425 54 C N 1.892 121.181 119.300 -0.019 0.000 2.322 54 C HA 0.341 4.783 4.460 -0.030 0.000 0.324 54 C C -0.331 174.651 174.990 -0.013 0.000 1.249 54 C CA -1.955 57.053 59.018 -0.016 0.000 1.453 54 C CB 2.853 30.597 27.740 0.006 0.000 2.145 54 C HN 0.154 8.377 8.230 -0.013 0.000 0.466 55 S N 4.797 120.485 115.700 -0.020 0.000 2.329 55 S HA -0.142 4.322 4.470 -0.010 0.000 0.215 55 S C 0.149 174.745 174.600 -0.007 0.000 1.031 55 S CA 2.374 60.566 58.200 -0.013 0.000 0.985 55 S CB 0.502 63.692 63.200 -0.017 0.000 0.917 55 S HN 0.445 8.738 8.310 -0.030 0.000 0.441 56 E N -3.489 116.705 120.200 -0.009 0.000 2.430 56 E HA 0.244 4.599 4.350 0.008 0.000 0.279 56 E C -1.883 174.719 176.600 0.004 0.000 1.003 56 E CA -0.609 55.792 56.400 0.002 0.000 0.801 56 E CB 4.472 34.173 29.700 0.002 0.000 1.313 56 E HN -0.346 8.002 8.360 -0.019 0.000 0.459 57 G N -0.069 108.745 108.800 0.023 0.000 2.525 57 G HA2 -0.167 3.819 3.960 0.044 0.000 0.685 57 G HA3 -0.167 3.951 3.960 0.030 -0.140 0.685 57 G C -1.917 173.031 174.900 0.081 0.000 1.285 57 G CA -0.534 44.592 45.100 0.044 0.000 0.849 57 G HN 0.350 8.654 8.290 0.024 0.000 0.653 58 D N 0.100 120.561 120.400 0.101 0.000 2.325 58 D HA -0.048 4.636 4.640 0.073 0.000 0.234 58 D C -0.523 175.867 176.300 0.150 0.000 1.122 58 D CA -0.293 53.766 54.000 0.098 0.000 0.850 58 D CB -0.636 40.207 40.800 0.071 0.000 0.921 58 D HN 0.249 8.677 8.370 0.097 0.000 0.513 59 Y N -0.328 119.978 120.300 0.010 0.000 2.805 59 Y HA -0.272 4.355 4.550 0.035 -0.056 0.331 59 Y C -0.321 175.605 175.900 0.042 0.000 1.241 59 Y CA 1.619 59.733 58.100 0.024 0.000 1.546 59 Y CB 0.034 38.493 38.460 -0.001 0.000 1.248 59 Y HN -0.501 7.824 8.280 0.294 0.132 0.559 60 D N 4.075 124.445 120.400 -0.051 0.000 2.383 60 D HA -0.030 4.596 4.640 -0.024 0.000 0.248 60 D C -1.539 174.749 176.300 -0.020 0.000 1.170 60 D CA 0.964 54.938 54.000 -0.042 0.000 0.977 60 D CB 2.427 43.144 40.800 -0.139 0.000 1.120 60 D HN -0.018 8.258 8.370 -0.156 0.000 0.481 61 L N -0.192 121.013 121.223 -0.030 0.000 2.555 61 L HA 0.274 4.626 4.340 0.020 0.000 0.264 61 L C -2.326 174.526 176.870 -0.031 0.000 0.972 61 L CA 0.309 55.148 54.840 -0.002 0.000 0.876 61 L CB 2.144 44.216 42.059 0.022 0.000 1.216 61 L HN 0.241 8.435 8.230 -0.061 0.000 0.415 62 K N 4.631 125.014 120.400 -0.028 0.000 2.425 62 K HA 0.278 4.567 4.320 -0.051 0.000 0.259 62 K C -0.150 176.441 176.600 -0.014 0.000 0.978 62 K CA -2.035 54.227 56.287 -0.041 0.000 0.883 62 K CB 0.936 33.393 32.500 -0.072 0.000 1.110 62 K HN -0.103 8.147 8.250 -0.001 0.000 0.436 63 G N 1.781 110.573 108.800 -0.013 0.000 2.825 63 G HA2 -0.186 3.774 3.960 0.001 0.000 0.241 63 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.241 63 G C -0.026 174.872 174.900 -0.003 0.000 1.239 63 G CA 0.169 45.266 45.100 -0.005 0.000 0.859 63 G HN 0.229 8.508 8.290 -0.019 0.000 0.598 64 C N -0.497 118.804 119.300 0.002 0.000 2.538 64 C HA -0.072 4.390 4.460 0.004 0.000 0.281 64 C C 0.888 175.878 174.990 0.001 0.000 1.320 64 C CA 0.880 59.901 59.018 0.004 0.000 1.714 64 C CB 0.856 28.601 27.740 0.008 0.000 2.095 64 C HN 0.183 8.415 8.230 0.004 0.000 0.497 65 S N 3.025 118.725 115.700 0.001 0.000 3.812 65 S HA 0.134 4.603 4.470 -0.001 0.000 0.195 65 S C -0.510 174.088 174.600 -0.004 0.000 1.460 65 S CA -0.992 57.207 58.200 -0.001 0.000 1.052 65 S CB -1.179 62.022 63.200 0.002 0.000 1.385 65 S HN -0.475 7.836 8.310 0.002 0.000 0.490 66 V N 3.158 123.068 119.914 -0.007 0.000 2.594 66 V HA -0.368 3.980 4.120 -0.011 -0.235 0.253 66 V C 1.081 177.169 176.094 -0.010 0.000 1.069 66 V CA 3.186 65.480 62.300 -0.011 0.000 1.082 66 V CB 0.111 31.924 31.823 -0.017 0.000 0.680 66 V HN -0.703 7.419 8.190 -0.007 0.063 0.469 67 Q N -2.647 117.148 119.800 -0.008 0.000 2.436 67 Q HA -0.197 4.138 4.340 -0.008 0.000 0.209 67 Q C 0.182 176.179 176.000 -0.005 0.000 0.965 67 Q CA 1.776 57.575 55.803 -0.007 0.000 0.910 67 Q CB -0.115 28.620 28.738 -0.006 0.000 0.980 67 Q HN 0.010 8.249 8.270 -0.007 0.027 0.491 68 A N -1.244 121.574 122.820 -0.004 0.000 1.963 68 A HA 0.117 4.436 4.320 -0.002 0.000 0.207 68 A C -0.821 176.762 177.584 -0.002 0.000 1.243 68 A CA 1.056 53.092 52.037 -0.002 0.000 0.728 68 A CB 2.286 21.286 19.000 -0.000 0.000 0.895 68 A HN -0.240 7.710 8.150 -0.004 0.198 0.467 69 L N -1.154 120.067 121.223 -0.003 0.000 2.505 69 L HA 0.529 4.867 4.340 -0.004 0.000 0.266 69 L C -2.777 174.088 176.870 -0.007 0.000 0.954 69 L CA -2.828 52.009 54.840 -0.004 0.000 0.852 69 L CB 3.430 45.488 42.059 -0.002 0.000 1.282 69 L HN -0.044 8.184 8.230 -0.004 0.000 0.403 70 P HA 0.442 4.853 4.420 -0.015 0.000 0.271 70 P C -1.626 175.666 177.300 -0.013 0.000 1.216 70 P CA -1.438 61.654 63.100 -0.013 0.000 0.771 70 P CB -0.121 31.571 31.700 -0.013 0.000 0.864 71 P HA 0.173 4.587 4.420 -0.011 0.000 0.253 71 P C 0.508 177.798 177.300 -0.017 0.000 1.260 71 P CA 0.156 63.247 63.100 -0.015 0.000 0.800 71 P CB 0.500 32.189 31.700 -0.019 0.000 1.162 72 E N 1.111 121.300 120.200 -0.018 0.000 1.999 72 E HA -0.293 4.045 4.350 -0.021 0.000 0.194 72 E C 2.148 178.741 176.600 -0.012 0.000 0.995 72 E CA 4.093 60.482 56.400 -0.017 0.000 0.825 72 E CB -0.529 29.160 29.700 -0.018 0.000 0.777 72 E HN 0.416 8.683 8.360 -0.018 0.082 0.459 73 E N -2.718 117.477 120.200 -0.009 0.000 2.219 73 E HA -0.347 4.000 4.350 -0.006 0.000 0.198 73 E C 1.922 178.519 176.600 -0.005 0.000 0.998 73 E CA 2.723 59.120 56.400 -0.006 0.000 0.818 73 E CB -0.439 29.258 29.700 -0.005 0.000 0.741 73 E HN 0.345 8.699 8.360 -0.010 0.000 0.477 74 E N -3.892 116.304 120.200 -0.005 0.000 2.299 74 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 74 E C 1.978 178.576 176.600 -0.004 0.000 0.998 74 E CA 1.914 58.312 56.400 -0.003 0.000 0.851 74 E CB 0.085 29.783 29.700 -0.004 0.000 0.795 74 E HN -0.202 8.035 8.360 -0.007 0.119 0.492 75 E N 0.875 121.071 120.200 -0.005 0.000 2.051 75 E HA -0.165 4.306 4.350 -0.000 -0.122 0.189 75 E C 1.340 177.939 176.600 -0.002 0.000 0.979 75 E CA 2.151 58.549 56.400 -0.003 0.000 0.803 75 E CB 0.311 30.006 29.700 -0.009 0.000 0.761 75 E HN -0.065 8.038 8.360 -0.008 0.252 0.451 76 E N -2.419 117.779 120.200 -0.004 0.000 2.409 76 E HA -0.195 4.155 4.350 -0.001 0.000 0.198 76 E C 1.952 178.552 176.600 -0.001 0.000 1.024 76 E CA 1.728 58.127 56.400 -0.002 0.000 0.861 76 E CB -0.244 29.453 29.700 -0.004 0.000 0.788 76 E HN 0.228 8.476 8.360 -0.006 0.108 0.521 77 G N -2.852 105.947 108.800 -0.001 0.000 2.404 77 G HA2 -0.084 3.876 3.960 0.000 0.000 0.213 77 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.213 77 G C -0.954 173.945 174.900 -0.001 0.000 1.189 77 G CA 0.455 45.554 45.100 -0.001 0.000 0.796 77 G HN -0.367 7.811 8.290 -0.002 0.111 0.532 78 L N -3.215 118.006 121.223 -0.002 0.000 2.861 78 L HA 0.193 4.531 4.340 -0.004 0.000 0.288 78 L C -2.728 174.140 176.870 -0.002 0.000 0.892 78 L CA 0.120 54.957 54.840 -0.004 0.000 1.076 78 L CB 2.808 44.862 42.059 -0.008 0.000 1.642 78 L HN -0.594 7.635 8.230 -0.002 0.000 0.344 79 V N -2.581 117.329 119.914 -0.006 0.000 2.823 79 V HA 0.308 4.434 4.120 0.010 0.000 0.312 79 V C -2.492 173.596 176.094 -0.010 0.000 1.072 79 V CA -2.466 59.835 62.300 0.002 0.000 0.937 79 V CB 3.240 35.069 31.823 0.011 0.000 1.013 79 V HN 0.649 8.725 8.190 -0.014 0.105 0.430 80 L N 3.276 124.499 121.223 0.001 0.000 2.305 80 L HA 0.234 4.555 4.340 -0.031 0.000 0.284 80 L C -0.104 176.763 176.870 -0.006 0.000 1.013 80 L CA -0.980 53.853 54.840 -0.012 0.000 0.819 80 L CB 1.698 43.757 42.059 -0.001 0.000 1.227 80 L HN 0.207 8.446 8.230 0.016 0.000 0.417 81 L N 3.152 124.350 121.223 -0.042 0.000 2.629 81 L HA 0.049 4.391 4.340 0.002 0.000 0.230 81 L C 0.655 177.510 176.870 -0.025 0.000 1.151 81 L CA 0.253 55.069 54.840 -0.040 0.000 0.924 81 L CB 0.029 42.020 42.059 -0.113 0.000 1.137 81 L HN 0.529 8.715 8.230 -0.075 0.000 0.457 82 C N -3.286 116.008 119.300 -0.010 0.000 2.456 82 C HA -0.185 4.280 4.460 0.008 0.000 0.279 82 C C 0.423 175.421 174.990 0.014 0.000 1.427 82 C CA 1.233 60.254 59.018 0.006 0.000 1.778 82 C CB -0.574 27.173 27.740 0.012 0.000 1.842 82 C HN 0.157 8.293 8.230 -0.010 0.088 0.531 83 R N -3.171 117.341 120.500 0.020 0.000 4.485 83 R HA 0.099 4.447 4.340 0.014 0.000 0.062 83 R C -1.073 175.249 176.300 0.036 0.000 0.733 83 R CA 0.229 56.342 56.100 0.022 0.000 1.826 83 R CB 0.947 31.260 30.300 0.020 0.000 1.459 83 R HN -0.482 7.764 8.270 0.024 0.039 0.422 84 T N -1.681 112.900 114.554 0.046 0.000 0.542 84 T HA -0.324 4.055 4.350 0.047 0.000 0.774 84 T C -1.121 173.566 174.700 -0.022 0.000 0.992 84 T CA 1.442 63.573 62.100 0.051 0.000 4.077 84 T CB 0.089 69.044 68.868 0.144 0.000 2.303 84 T HN -0.163 8.100 8.240 0.038 0.000 0.398 85 Y N 1.900 121.968 120.300 -0.387 0.000 2.387 85 Y HA 0.249 4.593 4.550 -0.343 0.000 0.330 85 Y C -0.677 174.529 175.900 -1.157 0.000 1.133 85 Y CA -1.952 55.828 58.100 -0.533 0.000 1.152 85 Y CB 2.125 40.356 38.460 -0.383 0.000 1.215 85 Y HN 0.209 8.305 8.280 -0.109 0.118 0.466 86 P HA 0.150 4.196 4.420 -0.623 0.000 0.235 86 P C -1.603 175.409 177.300 -0.480 0.000 1.725 86 P CA -0.807 61.862 63.100 -0.719 0.000 0.894 86 P CB -1.077 30.349 31.700 -0.457 0.000 1.704 87 K N -0.317 119.811 120.400 -0.453 0.000 1.991 87 K HA -0.176 4.108 4.320 -0.059 0.000 0.208 87 K C -1.082 175.552 176.600 0.056 0.000 1.038 87 K CA 2.806 59.050 56.287 -0.071 0.000 0.943 87 K CB 1.041 33.562 32.500 0.035 0.000 0.736 87 K HN -0.343 7.330 8.250 -0.802 0.095 0.440 88 T N -2.884 111.831 114.554 0.268 0.000 3.509 88 T HA 0.276 4.878 4.350 0.138 -0.169 0.330 88 T C -2.319 172.533 174.700 0.253 0.000 0.851 88 T CA 0.173 62.407 62.100 0.223 0.000 1.057 88 T CB 1.605 70.547 68.868 0.123 0.000 1.023 88 T HN -0.498 8.023 8.240 0.355 -0.068 0.470 89 D N 6.466 126.896 120.400 0.049 0.000 2.392 89 D HA 0.450 4.993 4.640 -0.161 0.000 0.228 89 D C -0.659 175.556 176.300 -0.142 0.000 1.074 89 D CA -1.038 52.794 54.000 -0.281 0.000 0.838 89 D CB 1.675 41.839 40.800 -1.059 0.000 1.067 89 D HN 0.810 9.668 8.370 0.042 -0.462 0.511 90 L N 4.474 125.656 121.223 -0.070 0.000 2.130 90 L HA 0.131 4.463 4.340 -0.014 0.000 0.200 90 L C -0.353 176.492 176.870 -0.042 0.000 1.075 90 L CA 1.236 56.057 54.840 -0.031 0.000 0.768 90 L CB 1.841 43.896 42.059 -0.006 0.000 0.933 90 L HN -0.056 8.143 8.230 -0.052 0.000 0.451 91 E N -4.492 115.677 120.200 -0.051 0.000 2.304 91 E HA 0.639 5.180 4.350 -0.035 -0.213 0.277 91 E C -1.893 174.672 176.600 -0.058 0.000 0.898 91 E CA -1.039 55.335 56.400 -0.042 0.000 0.764 91 E CB 3.915 33.602 29.700 -0.021 0.000 1.216 91 E HN -0.411 7.918 8.360 -0.052 0.000 0.419 92 I N 3.342 123.875 120.570 -0.062 0.000 2.894 92 I HA 0.325 4.542 4.170 -0.056 -0.081 0.302 92 I C -2.394 173.692 176.117 -0.053 0.000 1.188 92 I CA -2.264 58.995 61.300 -0.069 0.000 1.014 92 I CB 4.585 42.515 38.000 -0.118 0.000 1.242 92 I HN 0.913 9.096 8.210 -0.046 0.000 0.430 93 E N 2.519 122.686 120.200 -0.056 0.000 2.250 93 E HA 0.617 5.149 4.350 -0.044 -0.208 0.269 93 E C -0.982 175.558 176.600 -0.101 0.000 1.018 93 E CA -2.031 54.332 56.400 -0.061 0.000 0.873 93 E CB 2.717 32.383 29.700 -0.057 0.000 1.134 93 E HN 0.430 8.642 8.360 -0.055 0.115 0.403 94 L N 1.501 122.645 121.223 -0.132 0.000 2.490 94 L HA 0.311 4.504 4.340 -0.246 0.000 0.245 94 L C -0.415 176.249 176.870 -0.344 0.000 1.185 94 L CA -1.500 53.179 54.840 -0.268 0.000 0.813 94 L CB 0.085 41.964 42.059 -0.300 0.000 1.233 94 L HN -0.316 7.858 8.230 -0.095 0.000 0.489 95 P HA 0.005 4.295 4.420 -0.217 0.000 0.231 95 P C -1.258 175.873 177.300 -0.282 0.000 1.168 95 P CA 0.930 63.794 63.100 -0.392 0.000 0.779 95 P CB 0.300 31.776 31.700 -0.373 0.000 0.844 96 Y N -4.978 115.316 120.300 -0.010 0.000 2.519 96 Y HA 0.294 4.839 4.550 -0.008 0.000 0.324 96 Y C 0.034 175.904 175.900 -0.050 0.000 1.214 96 Y CA -1.689 56.403 58.100 -0.014 0.000 1.260 96 Y CB 1.161 39.622 38.460 0.002 0.000 1.311 96 Y HN -0.640 6.939 8.280 -1.088 0.048 0.505 97 T N -1.201 113.404 114.554 0.085 0.000 3.555 97 T HA -0.028 4.221 4.350 -0.109 0.036 0.290 97 T C -1.237 173.323 174.700 -0.235 0.000 0.893 97 T CA 0.593 62.609 62.100 -0.140 0.000 1.029 97 T CB 1.066 69.789 68.868 -0.243 0.000 1.188 97 T HN 0.222 8.548 8.240 0.143 0.000 0.526 98 H N 0.000 119.117 119.070 0.078 0.000 2.539 98 H HA 0.000 4.583 4.556 0.046 0.000 0.296 98 H CA 0.000 56.078 56.048 0.051 0.000 1.023 98 H CB 0.000 29.785 29.762 0.038 0.000 1.292 98 H HN 0.000 8.336 8.280 0.093 0.000 0.496