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 2jrp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEITCPVCHH ALERNGDTAH CETCAKDFSL QALCPDCRQP LQVLKACGAV DATA SEQUENCE DYFCQNGHGL ISKKRVNFVI SDQLEHHHHH H 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 4.497 4.480 0.028 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 E N -1.373 118.828 120.200 0.002 0.000 8.077 2 E HA -0.202 4.136 4.350 -0.020 0.000 0.162 2 E C -1.291 175.282 176.600 -0.045 0.000 1.458 2 E CA 0.652 57.039 56.400 -0.021 0.000 2.527 2 E CB -0.086 29.599 29.700 -0.026 0.000 1.500 2 E HN -0.029 8.334 8.360 0.005 0.000 0.455 3 I N 1.712 122.238 120.570 -0.074 0.000 2.468 3 I HA 0.220 4.328 4.170 -0.103 0.000 0.284 3 I C -1.418 174.610 176.117 -0.149 0.000 1.038 3 I CA -0.384 60.856 61.300 -0.100 0.000 1.083 3 I CB 0.536 38.491 38.000 -0.076 0.000 1.223 3 I HN 0.136 8.302 8.210 -0.073 0.000 0.443 4 T N 3.327 117.762 114.554 -0.199 0.000 2.903 4 T HA 0.243 4.469 4.350 -0.206 0.000 0.299 4 T C -1.482 173.080 174.700 -0.230 0.000 1.093 4 T CA -2.002 59.947 62.100 -0.251 0.000 1.002 4 T CB 2.161 70.729 68.868 -0.500 0.000 1.127 4 T HN -0.083 8.050 8.240 -0.179 0.000 0.488 5 C N 3.144 122.337 119.300 -0.177 0.000 2.653 5 C HA 0.163 4.441 4.460 -0.303 0.000 0.421 5 C C -0.254 174.674 174.990 -0.103 0.000 1.334 5 C CA -2.162 56.770 59.018 -0.143 0.000 1.885 5 C CB 0.329 28.072 27.740 0.004 0.000 2.645 5 C HN 0.472 8.616 8.230 -0.145 0.000 0.601 6 P HA -0.057 4.343 4.420 -0.033 0.000 0.239 6 P C -1.185 176.109 177.300 -0.009 0.000 1.184 6 P CA 1.164 64.237 63.100 -0.045 0.000 0.760 6 P CB -0.141 31.529 31.700 -0.050 0.000 0.884 7 V N -4.620 115.290 119.914 -0.006 0.000 2.870 7 V HA 0.093 4.210 4.120 -0.005 0.000 0.232 7 V C -0.404 175.662 176.094 -0.048 0.000 1.161 7 V CA 0.902 63.196 62.300 -0.010 0.000 1.204 7 V CB 1.650 33.477 31.823 0.007 0.000 1.003 7 V HN -0.478 7.607 8.190 -0.007 0.101 0.499 8 C N -0.685 118.555 119.300 -0.101 0.000 2.206 8 C HA 0.347 4.664 4.460 -0.238 0.000 0.324 8 C C -0.699 174.115 174.990 -0.292 0.000 1.120 8 C CA -2.648 56.208 59.018 -0.271 0.000 1.546 8 C CB -1.316 26.196 27.740 -0.381 0.000 2.023 8 C HN -0.562 7.627 8.230 -0.067 0.000 0.448 9 H N 7.083 126.011 119.070 -0.237 0.000 3.356 9 H HA -0.091 4.414 4.556 -0.086 0.000 0.260 9 H C -1.157 174.163 175.328 -0.013 0.000 1.570 9 H CA 1.049 57.032 56.048 -0.107 0.000 1.547 9 H CB -1.233 28.505 29.762 -0.041 0.000 1.774 9 H HN 0.575 8.851 8.280 -0.007 0.000 0.542 10 H N 6.428 125.451 119.070 -0.077 0.000 2.772 10 H HA 0.186 4.754 4.556 0.019 0.000 0.222 10 H C -1.197 174.056 175.328 -0.124 0.000 1.135 10 H CA -0.336 55.684 56.048 -0.045 0.000 1.513 10 H CB 1.765 31.526 29.762 -0.002 0.000 1.377 10 H HN 0.219 8.378 8.280 -0.150 0.031 0.524 11 A N -0.631 122.226 122.820 0.062 0.000 2.534 11 A HA 0.065 4.332 4.320 -0.088 0.000 0.300 11 A C -1.935 175.659 177.584 0.018 0.000 1.054 11 A CA 0.058 52.088 52.037 -0.011 0.000 0.858 11 A CB 2.177 21.182 19.000 0.009 0.000 1.333 11 A HN -0.136 8.100 8.150 0.143 0.000 0.391 12 L N 2.238 123.455 121.223 -0.011 0.000 2.295 12 L HA 0.298 4.790 4.340 0.073 -0.109 0.285 12 L C -0.448 176.446 176.870 0.040 0.000 1.035 12 L CA -0.696 54.165 54.840 0.035 0.000 0.806 12 L CB 1.764 43.834 42.059 0.018 0.000 1.214 12 L HN 0.407 8.604 8.230 -0.055 0.000 0.426 13 E N 5.051 125.297 120.200 0.078 0.000 2.197 13 E HA 0.130 4.497 4.350 0.029 0.000 0.281 13 E C -1.596 175.040 176.600 0.060 0.000 0.995 13 E CA -1.012 55.422 56.400 0.057 0.000 0.808 13 E CB 2.409 32.145 29.700 0.060 0.000 1.093 13 E HN -0.180 8.251 8.360 0.119 0.000 0.394 14 R N 5.989 126.502 120.500 0.021 0.000 2.265 14 R HA 0.135 4.493 4.340 0.031 0.000 0.319 14 R C -0.344 175.955 176.300 -0.003 0.000 1.006 14 R CA -0.502 55.602 56.100 0.006 0.000 0.880 14 R CB 0.467 30.746 30.300 -0.036 0.000 1.077 14 R HN 0.453 8.727 8.270 0.006 0.000 0.454 15 N N 5.792 124.496 118.700 0.005 0.000 2.205 15 N HA 0.091 4.824 4.740 -0.013 0.000 0.201 15 N C -0.918 174.582 175.510 -0.017 0.000 1.128 15 N CA -0.797 52.249 53.050 -0.006 0.000 0.867 15 N CB 1.048 39.536 38.487 0.002 0.000 0.996 15 N HN 0.107 8.501 8.380 0.023 0.000 0.503 16 G N -0.066 108.717 108.800 -0.028 0.000 2.907 16 G HA2 -0.289 3.623 3.960 -0.080 0.000 0.686 16 G HA3 -0.289 3.650 3.960 -0.034 0.000 0.686 16 G C -0.490 174.409 174.900 -0.002 0.000 1.115 16 G CA -0.335 44.742 45.100 -0.039 0.000 0.760 16 G HN -0.674 7.526 8.290 -0.030 0.072 0.620 17 D N 1.236 121.644 120.400 0.013 0.000 4.137 17 D HA -0.492 4.231 4.640 0.140 0.000 0.214 17 D C -1.276 175.083 176.300 0.098 0.000 1.236 17 D CA 2.604 56.654 54.000 0.083 0.000 2.360 17 D CB -0.299 40.542 40.800 0.069 0.000 1.205 17 D HN 0.267 8.624 8.370 -0.021 0.000 0.406 18 T N 2.007 116.607 114.554 0.076 0.000 2.887 18 T HA 0.468 5.048 4.350 0.128 -0.153 0.288 18 T C -2.154 172.606 174.700 0.101 0.000 1.021 18 T CA -0.029 62.132 62.100 0.102 0.000 1.000 18 T CB 2.581 71.507 68.868 0.096 0.000 1.034 18 T HN -0.123 8.061 8.240 0.054 0.088 0.467 19 A N 4.469 127.377 122.820 0.147 0.000 2.318 19 A HA 0.674 5.214 4.320 0.120 -0.148 0.324 19 A C -2.357 175.364 177.584 0.229 0.000 1.170 19 A CA -2.103 50.029 52.037 0.159 0.000 0.810 19 A CB 2.571 21.646 19.000 0.126 0.000 1.198 19 A HN 1.025 9.176 8.150 0.186 0.110 0.484 20 H N 5.180 124.309 119.070 0.099 0.000 2.527 20 H HA 0.261 4.849 4.556 0.054 0.000 0.321 20 H C -1.308 174.093 175.328 0.121 0.000 1.087 20 H CA 0.128 56.223 56.048 0.078 0.000 1.337 20 H CB 2.259 32.041 29.762 0.034 0.000 1.440 20 H HN 0.548 8.971 8.280 0.237 0.000 0.490 21 C N 8.517 127.633 119.300 -0.308 0.000 2.373 21 C HA 0.226 4.727 4.460 0.067 0.000 0.354 21 C C 0.432 175.285 174.990 -0.228 0.000 1.249 21 C CA -1.199 57.751 59.018 -0.112 0.000 1.784 21 C CB -0.014 27.748 27.740 0.037 0.000 2.408 21 C HN 0.569 8.366 8.230 -0.557 0.099 0.542 22 E N 7.980 128.194 120.200 0.024 0.000 1.937 22 E HA -0.295 4.172 4.350 0.195 0.000 0.210 22 E C 0.552 177.192 176.600 0.065 0.000 0.961 22 E CA 1.453 57.918 56.400 0.109 0.000 0.883 22 E CB -0.725 29.065 29.700 0.149 0.000 0.819 22 E HN 0.451 8.854 8.360 0.072 0.000 0.560 23 T N -3.053 111.559 114.554 0.096 0.000 2.940 23 T HA -0.259 4.127 4.350 0.060 0.000 0.309 23 T C 0.537 175.242 174.700 0.009 0.000 1.056 23 T CA 0.959 63.099 62.100 0.065 0.000 1.137 23 T CB 0.481 69.411 68.868 0.103 0.000 0.976 23 T HN 0.097 8.432 8.240 0.158 0.000 0.547 24 C N 2.243 121.538 119.300 -0.009 0.000 5.989 24 C HA -0.308 4.136 4.460 -0.027 0.000 0.282 24 C C -0.207 174.734 174.990 -0.082 0.000 1.997 24 C CA 0.835 59.829 59.018 -0.041 0.000 1.777 24 C CB -1.616 26.102 27.740 -0.038 0.000 2.861 24 C HN 0.495 8.729 8.230 0.007 0.000 0.490 25 A N -0.845 121.913 122.820 -0.104 0.000 2.832 25 A HA -0.407 3.846 4.320 -0.111 0.000 0.280 25 A C -1.394 176.057 177.584 -0.222 0.000 1.464 25 A CA 1.066 53.033 52.037 -0.117 0.000 0.804 25 A CB -1.267 17.719 19.000 -0.022 0.000 1.020 25 A HN -0.126 7.877 8.150 -0.085 0.096 0.563 26 K N -1.250 118.936 120.400 -0.357 0.000 2.138 26 K HA 0.064 4.173 4.320 -0.351 0.000 0.263 26 K C -1.441 174.787 176.600 -0.619 0.000 0.965 26 K CA -1.129 54.872 56.287 -0.477 0.000 0.868 26 K CB 1.984 34.129 32.500 -0.591 0.000 1.083 26 K HN -0.664 7.362 8.250 -0.341 0.019 0.443 27 D N 4.342 124.451 120.400 -0.486 0.000 2.308 27 D HA 0.255 4.863 4.640 -0.249 -0.118 0.242 27 D C -1.004 175.077 176.300 -0.365 0.000 1.059 27 D CA 0.041 53.862 54.000 -0.299 0.000 0.830 27 D CB 1.979 42.751 40.800 -0.045 0.000 1.161 27 D HN 0.212 8.347 8.370 -0.392 0.000 0.494 28 F N 4.214 124.159 119.950 -0.008 0.000 2.334 28 F HA 0.133 4.662 4.527 0.002 0.000 0.367 28 F C -0.681 175.138 175.800 0.032 0.000 1.115 28 F CA -1.247 56.756 58.000 0.005 0.000 1.116 28 F CB 0.785 39.781 39.000 -0.007 0.000 1.230 28 F HN 0.900 9.262 8.300 0.103 0.000 0.484 29 S N 4.547 120.354 115.700 0.179 0.000 2.499 29 S HA 0.091 4.768 4.470 0.153 -0.115 0.275 29 S C -0.836 173.870 174.600 0.176 0.000 1.257 29 S CA 0.406 58.701 58.200 0.158 0.000 1.050 29 S CB 0.244 63.519 63.200 0.124 0.000 0.937 29 S HN 0.607 8.997 8.310 0.132 0.000 0.490 30 L N 6.088 127.427 121.223 0.194 0.000 2.309 30 L HA 0.394 5.031 4.340 0.174 -0.193 0.282 30 L C -0.986 176.060 176.870 0.293 0.000 1.036 30 L CA -0.544 54.428 54.840 0.220 0.000 0.806 30 L CB 1.275 43.474 42.059 0.234 0.000 1.220 30 L HN 0.895 9.130 8.230 0.186 0.107 0.429 31 Q N 0.758 120.678 119.800 0.200 0.000 2.309 31 Q HA 0.316 4.875 4.340 0.365 0.000 0.264 31 Q C -1.188 174.841 176.000 0.049 0.000 1.008 31 Q CA -1.947 53.927 55.803 0.118 0.000 0.853 31 Q CB 4.048 32.652 28.738 -0.223 0.000 1.314 31 Q HN 0.667 8.912 8.270 0.130 0.103 0.448 32 A N 4.360 127.227 122.820 0.078 0.000 2.343 32 A HA 0.021 4.055 4.320 -0.677 -0.121 0.305 32 A C -1.514 175.937 177.584 -0.222 0.000 1.308 32 A CA -0.201 51.666 52.037 -0.284 0.000 0.949 32 A CB -0.068 18.805 19.000 -0.211 0.000 1.148 32 A HN 0.426 8.843 8.150 0.444 0.000 0.545 33 L N 3.685 124.749 121.223 -0.265 0.000 2.322 33 L HA 0.595 4.958 4.340 -0.201 -0.143 0.269 33 L C -0.356 176.394 176.870 -0.201 0.000 1.012 33 L CA -1.437 53.278 54.840 -0.209 0.000 0.815 33 L CB 4.274 46.228 42.059 -0.174 0.000 1.295 33 L HN 0.359 8.284 8.230 -0.312 0.118 0.438 34 C N 0.715 119.900 119.300 -0.192 0.000 2.364 34 C HA 0.378 4.751 4.460 -0.144 0.000 0.356 34 C C -0.990 173.919 174.990 -0.134 0.000 1.201 34 C CA -1.048 57.867 59.018 -0.171 0.000 2.227 34 C CB 0.929 28.526 27.740 -0.239 0.000 2.387 34 C HN 0.011 8.117 8.230 -0.207 0.000 0.546 35 P HA -0.102 4.279 4.420 -0.065 0.000 0.229 35 P C -0.582 176.681 177.300 -0.061 0.000 1.160 35 P CA 1.757 64.819 63.100 -0.063 0.000 0.777 35 P CB 0.266 31.944 31.700 -0.036 0.000 0.814 36 D N -4.208 116.149 120.400 -0.071 0.000 2.525 36 D HA -0.057 4.558 4.640 -0.041 0.000 0.248 36 D C -0.861 175.367 176.300 -0.120 0.000 1.000 36 D CA 0.141 54.108 54.000 -0.056 0.000 0.923 36 D CB -0.175 40.637 40.800 0.020 0.000 1.101 36 D HN 0.208 8.482 8.370 -0.083 0.046 0.493 37 C N -0.753 118.395 119.300 -0.253 0.000 2.206 37 C HA 0.303 4.641 4.460 -0.202 0.000 0.324 37 C C -0.141 174.701 174.990 -0.246 0.000 1.120 37 C CA -2.672 56.165 59.018 -0.303 0.000 1.546 37 C CB -0.573 26.833 27.740 -0.557 0.000 2.023 37 C HN -0.273 7.772 8.230 -0.308 0.000 0.448 38 R N 6.503 126.900 120.500 -0.172 0.000 2.893 38 R HA 0.067 4.312 4.340 -0.159 0.000 0.243 38 R C -0.970 175.235 176.300 -0.159 0.000 1.481 38 R CA 0.342 56.352 56.100 -0.150 0.000 1.250 38 R CB -0.948 29.287 30.300 -0.109 0.000 1.213 38 R HN 0.548 8.730 8.270 -0.146 0.000 0.609 39 Q N 2.125 121.817 119.800 -0.179 0.000 2.687 39 Q HA 0.409 4.647 4.340 -0.169 0.000 0.305 39 Q C -2.220 173.663 176.000 -0.195 0.000 1.006 39 Q CA -3.038 52.661 55.803 -0.173 0.000 0.763 39 Q CB 2.252 30.899 28.738 -0.151 0.000 1.506 39 Q HN -0.511 7.612 8.270 -0.195 0.030 0.459 40 P HA -0.027 4.081 4.420 -0.520 0.000 0.244 40 P C -0.360 176.925 177.300 -0.025 0.000 1.211 40 P CA 1.272 64.209 63.100 -0.271 0.000 0.760 40 P CB 0.121 31.688 31.700 -0.221 0.000 0.961 41 L N -9.075 112.115 121.223 -0.055 0.000 3.683 41 L HA -0.447 3.839 4.340 -0.090 0.000 0.053 41 L C -1.084 175.814 176.870 0.047 0.000 4.276 41 L CA 2.724 57.549 54.840 -0.026 0.000 0.727 41 L CB -1.706 40.344 42.059 -0.015 0.000 3.467 41 L HN -0.409 7.620 8.230 -0.110 0.135 0.839 42 Q N -3.178 116.703 119.800 0.135 0.000 2.364 42 Q HA 0.226 4.635 4.340 0.115 0.000 0.257 42 Q C -1.974 174.136 176.000 0.182 0.000 0.956 42 Q CA -0.673 55.213 55.803 0.138 0.000 0.924 42 Q CB 3.802 32.605 28.738 0.109 0.000 1.413 42 Q HN -0.341 8.033 8.270 0.198 0.015 0.418 43 V N 6.735 126.740 119.914 0.152 0.000 2.370 43 V HA -0.062 4.080 4.120 0.036 0.000 0.257 43 V C -0.619 175.484 176.094 0.016 0.000 1.064 43 V CA 0.428 62.778 62.300 0.083 0.000 0.975 43 V CB -0.505 31.382 31.823 0.107 0.000 1.067 43 V HN 0.482 8.751 8.190 0.131 0.000 0.485 44 L N 9.689 130.896 121.223 -0.026 0.000 2.260 44 L HA 0.251 4.593 4.340 0.002 0.000 0.289 44 L C -1.178 175.651 176.870 -0.070 0.000 1.057 44 L CA -0.747 54.079 54.840 -0.024 0.000 0.811 44 L CB -0.007 42.048 42.059 -0.006 0.000 1.184 44 L HN 0.785 8.981 8.230 -0.057 0.000 0.429 45 K N 4.142 124.516 120.400 -0.044 0.000 2.324 45 K HA 0.962 5.487 4.320 -0.069 -0.246 0.253 45 K C -1.253 175.327 176.600 -0.034 0.000 0.932 45 K CA -1.558 54.700 56.287 -0.047 0.000 0.799 45 K CB 3.134 35.615 32.500 -0.032 0.000 1.154 45 K HN 0.317 8.554 8.250 -0.023 0.000 0.425 46 A N 3.770 126.568 122.820 -0.036 0.000 2.446 46 A HA 0.446 4.753 4.320 -0.023 0.000 0.282 46 A C -0.679 176.891 177.584 -0.024 0.000 1.102 46 A CA -0.198 51.822 52.037 -0.029 0.000 0.737 46 A CB 1.679 20.658 19.000 -0.034 0.000 1.212 46 A HN 0.918 8.932 8.150 -0.043 0.110 0.434 47 C N 1.888 121.178 119.300 -0.018 0.000 4.331 47 C HA -0.473 3.980 4.460 -0.011 0.000 0.293 47 C C 0.658 175.640 174.990 -0.014 0.000 1.436 47 C CA 0.408 59.418 59.018 -0.014 0.000 1.993 47 C CB -1.247 26.484 27.740 -0.015 0.000 1.266 47 C HN 0.942 9.163 8.230 -0.015 0.000 0.795 48 G N -3.737 105.055 108.800 -0.014 0.000 2.345 48 G HA2 -0.382 3.573 3.960 -0.009 0.000 0.218 48 G HA3 -0.382 3.573 3.960 -0.009 0.000 0.218 48 G C -1.017 173.871 174.900 -0.020 0.000 1.058 48 G CA -0.334 44.759 45.100 -0.012 0.000 0.632 48 G HN -0.245 8.008 8.290 -0.015 0.028 0.508 49 A N 0.916 123.720 122.820 -0.026 0.000 2.520 49 A HA 0.045 4.348 4.320 -0.029 0.000 0.235 49 A C -1.388 176.158 177.584 -0.063 0.000 1.065 49 A CA 0.701 52.716 52.037 -0.036 0.000 0.764 49 A CB 0.711 19.691 19.000 -0.034 0.000 1.002 49 A HN -0.387 7.660 8.150 -0.023 0.089 0.502 50 V N 1.435 121.292 119.914 -0.094 0.000 2.709 50 V HA 1.014 5.262 4.120 -0.166 -0.228 0.308 50 V C -1.698 174.244 176.094 -0.254 0.000 1.062 50 V CA -1.621 60.564 62.300 -0.191 0.000 0.901 50 V CB 3.582 35.260 31.823 -0.242 0.000 1.003 50 V HN -0.014 8.133 8.190 -0.072 0.000 0.425 51 D N 5.790 126.013 120.400 -0.294 0.000 2.819 51 D HA 0.243 4.771 4.640 -0.186 0.000 0.232 51 D C -1.978 174.171 176.300 -0.251 0.000 1.160 51 D CA -1.884 51.990 54.000 -0.211 0.000 0.858 51 D CB 3.797 44.572 40.800 -0.041 0.000 1.610 51 D HN 0.670 8.779 8.370 -0.254 0.109 0.481 52 Y N 2.120 122.508 120.300 0.147 0.000 2.454 52 Y HA 0.472 5.292 4.550 0.109 -0.205 0.345 52 Y C -0.758 175.252 175.900 0.183 0.000 0.970 52 Y CA -0.883 57.287 58.100 0.116 0.000 1.204 52 Y CB 0.674 39.159 38.460 0.042 0.000 1.122 52 Y HN 0.206 8.573 8.280 0.144 0.000 0.514 53 F N 4.480 124.493 119.950 0.104 0.000 2.831 53 F HA 0.304 4.863 4.527 0.053 0.000 0.346 53 F C -1.612 174.226 175.800 0.064 0.000 1.224 53 F CA -1.177 56.861 58.000 0.063 0.000 1.048 53 F CB 3.654 42.681 39.000 0.045 0.000 1.339 53 F HN 0.597 9.083 8.300 0.310 0.000 0.514 54 C N 6.914 126.114 119.300 -0.166 0.000 2.428 54 C HA 0.237 4.710 4.460 0.022 0.000 0.362 54 C C 0.571 175.497 174.990 -0.107 0.000 1.114 54 C CA -2.638 56.338 59.018 -0.070 0.000 1.473 54 C CB -1.591 26.130 27.740 -0.032 0.000 2.003 54 C HN 0.687 8.746 8.230 -0.284 0.000 0.526 55 Q N 6.082 125.899 119.800 0.028 0.000 1.858 55 Q HA -0.361 4.007 4.340 0.048 0.000 0.224 55 Q C 1.536 177.551 176.000 0.024 0.000 0.980 55 Q CA 3.010 58.855 55.803 0.071 0.000 0.868 55 Q CB 0.106 28.942 28.738 0.163 0.000 0.920 55 Q HN -0.186 8.141 8.270 0.096 0.000 0.427 56 N N -2.425 116.298 118.700 0.039 0.000 2.392 56 N HA -0.079 4.663 4.740 0.004 0.000 0.177 56 N C 0.921 176.443 175.510 0.021 0.000 1.066 56 N CA 0.868 53.930 53.050 0.021 0.000 0.895 56 N CB -0.400 38.103 38.487 0.026 0.000 0.988 56 N HN 0.062 8.476 8.380 0.057 0.000 0.457 57 G N -2.900 105.924 108.800 0.039 0.000 2.776 57 G HA2 -0.194 3.790 3.960 0.040 0.000 0.209 57 G HA3 -0.194 3.796 3.960 0.051 0.000 0.209 57 G C -0.706 174.255 174.900 0.101 0.000 1.145 57 G CA 0.673 45.804 45.100 0.052 0.000 0.791 57 G HN 0.073 8.352 8.290 0.044 0.037 0.530 58 H N -1.306 117.734 119.070 -0.050 0.000 1.829 58 H HA -0.003 4.522 4.556 -0.051 0.000 0.124 58 H C -1.402 173.879 175.328 -0.077 0.000 1.194 58 H CA 0.441 56.449 56.048 -0.066 0.000 0.992 58 H CB 1.784 31.495 29.762 -0.085 0.000 0.533 58 H HN -0.834 7.394 8.280 0.046 0.080 0.242 59 G N 0.435 109.125 108.800 -0.183 0.000 2.277 59 G HA2 -0.148 3.776 3.960 -0.173 0.000 0.272 59 G HA3 -0.148 3.568 3.960 -0.407 0.000 0.272 59 G C -2.593 172.179 174.900 -0.213 0.000 1.692 59 G CA 0.014 44.961 45.100 -0.255 0.000 0.926 59 G HN -0.417 7.866 8.290 -0.011 0.000 0.720 60 L N -1.497 119.589 121.223 -0.229 0.000 2.464 60 L HA 0.198 3.958 4.340 -0.968 0.000 0.264 60 L C -1.399 175.316 176.870 -0.259 0.000 1.199 60 L CA 0.450 55.036 54.840 -0.425 0.000 0.818 60 L CB 0.827 42.867 42.059 -0.031 0.000 1.102 60 L HN -0.088 8.059 8.230 -0.138 0.000 0.473 61 I N -1.883 118.505 120.570 -0.304 0.000 2.785 61 I HA 0.182 4.343 4.170 -0.014 0.000 0.302 61 I C -0.689 175.538 176.117 0.182 0.000 1.069 61 I CA -1.561 59.719 61.300 -0.033 0.000 1.045 61 I CB 2.804 40.770 38.000 -0.057 0.000 1.236 61 I HN -0.102 7.646 8.210 -0.769 0.000 0.429 62 S N 2.018 117.804 115.700 0.144 0.000 2.533 62 S HA -0.053 4.540 4.470 0.204 0.000 0.282 62 S C 1.248 175.965 174.600 0.195 0.000 1.304 62 S CA -0.179 58.122 58.200 0.169 0.000 1.063 62 S CB 0.581 63.845 63.200 0.108 0.000 0.881 62 S HN 0.161 8.525 8.310 0.089 0.000 0.493 63 K N 7.859 128.401 120.400 0.237 0.000 2.515 63 K HA -0.199 4.316 4.320 0.326 0.000 0.196 63 K C 1.409 178.184 176.600 0.293 0.000 1.038 63 K CA 1.995 58.464 56.287 0.302 0.000 0.967 63 K CB -0.529 32.149 32.500 0.298 0.000 0.780 63 K HN 0.672 9.049 8.250 0.211 0.000 0.483 64 K N -2.109 118.402 120.400 0.185 0.000 2.366 64 K HA -0.127 4.286 4.320 0.155 0.000 0.198 64 K C 1.012 177.694 176.600 0.136 0.000 1.044 64 K CA 1.808 58.183 56.287 0.146 0.000 0.973 64 K CB 0.173 32.730 32.500 0.095 0.000 0.767 64 K HN -0.764 7.504 8.250 0.158 0.077 0.475 65 R N -2.791 117.783 120.500 0.123 0.000 2.565 65 R HA 0.175 4.561 4.340 0.076 0.000 0.347 65 R C -1.172 175.152 176.300 0.039 0.000 1.010 65 R CA -1.121 55.025 56.100 0.076 0.000 1.126 65 R CB 0.735 31.066 30.300 0.051 0.000 1.331 65 R HN -0.076 8.091 8.270 0.136 0.185 0.552 66 V N 0.280 120.217 119.914 0.038 0.000 2.583 66 V HA -0.216 3.822 4.120 -0.136 0.000 0.287 66 V C -0.695 175.262 176.094 -0.229 0.000 1.051 66 V CA 0.084 62.289 62.300 -0.159 0.000 1.010 66 V CB 0.904 32.528 31.823 -0.332 0.000 0.988 66 V HN -0.940 7.227 8.190 0.139 0.106 0.478 67 N N 6.971 125.523 118.700 -0.245 0.000 2.482 67 N HA 0.034 4.760 4.740 -0.024 0.000 0.242 67 N C -1.436 173.951 175.510 -0.205 0.000 1.100 67 N CA -1.367 51.599 53.050 -0.139 0.000 0.946 67 N CB -0.075 38.354 38.487 -0.096 0.000 1.227 67 N HN 0.103 8.338 8.380 -0.241 0.000 0.508 68 F N 5.683 125.650 119.950 0.028 0.000 2.439 68 F HA 0.242 5.044 4.527 0.048 -0.247 0.356 68 F C 0.198 176.006 175.800 0.013 0.000 1.161 68 F CA 0.121 58.143 58.000 0.036 0.000 1.151 68 F CB -0.208 38.822 39.000 0.051 0.000 1.222 68 F HN -0.410 8.040 8.300 0.251 0.000 0.558 69 V N 4.034 124.017 119.914 0.114 0.000 2.547 69 V HA 0.266 4.423 4.120 0.062 0.000 0.299 69 V C -1.377 174.759 176.094 0.070 0.000 1.040 69 V CA -2.398 59.937 62.300 0.060 0.000 0.913 69 V CB 4.186 36.008 31.823 -0.001 0.000 0.992 69 V HN 0.540 8.766 8.190 0.060 0.000 0.449 70 I N 7.813 128.416 120.570 0.055 0.000 2.311 70 I HA 0.087 4.516 4.170 0.120 -0.188 0.297 70 I C -0.495 175.662 176.117 0.067 0.000 1.131 70 I CA 0.200 61.550 61.300 0.084 0.000 1.289 70 I CB -1.018 37.024 38.000 0.070 0.000 1.446 70 I HN 0.411 8.639 8.210 0.029 0.000 0.524 71 S N 6.999 122.731 115.700 0.052 0.000 2.426 71 S HA 0.220 4.695 4.470 0.009 0.000 0.236 71 S C 0.023 174.640 174.600 0.029 0.000 1.368 71 S CA -1.482 56.725 58.200 0.012 0.000 1.154 71 S CB 0.451 63.623 63.200 -0.048 0.000 1.037 71 S HN -0.178 8.171 8.310 0.064 0.000 0.481 72 D N 2.158 122.588 120.400 0.049 0.000 2.395 72 D HA 0.056 4.719 4.640 0.038 0.000 0.213 72 D C -0.154 176.159 176.300 0.021 0.000 1.110 72 D CA -0.321 53.703 54.000 0.040 0.000 0.835 72 D CB 0.385 41.214 40.800 0.047 0.000 0.965 72 D HN 0.330 8.739 8.370 0.064 0.000 0.505 73 Q N -0.893 118.912 119.800 0.008 0.000 2.368 73 Q HA -0.046 4.298 4.340 0.007 0.000 0.237 73 Q C -0.278 175.726 176.000 0.007 0.000 0.987 73 Q CA -1.005 54.798 55.803 -0.000 0.000 0.896 73 Q CB 0.123 28.852 28.738 -0.015 0.000 1.241 73 Q HN -0.503 7.693 8.270 0.002 0.076 0.485 74 L N 3.301 124.539 121.223 0.025 0.000 2.485 74 L HA 0.047 4.438 4.340 0.085 0.000 0.279 74 L C -0.647 176.285 176.870 0.103 0.000 1.124 74 L CA 0.463 55.346 54.840 0.072 0.000 0.888 74 L CB -0.519 41.581 42.059 0.067 0.000 1.217 74 L HN 0.159 8.399 8.230 0.016 0.000 0.464 75 E N 5.437 125.711 120.200 0.123 0.000 2.481 75 E HA 0.025 4.412 4.350 0.062 0.000 0.198 75 E C 0.255 176.980 176.600 0.208 0.000 1.027 75 E CA -0.213 56.233 56.400 0.077 0.000 0.900 75 E CB -0.668 28.966 29.700 -0.110 0.000 0.993 75 E HN 0.362 8.825 8.360 0.171 0.000 0.482 76 H N 0.125 119.275 119.070 0.134 0.000 2.368 76 H HA -0.219 4.431 4.556 0.155 0.000 0.303 76 H C 1.036 176.500 175.328 0.226 0.000 1.043 76 H CA 3.215 59.362 56.048 0.165 0.000 1.238 76 H CB 0.332 30.175 29.762 0.136 0.000 1.417 76 H HN -0.352 8.119 8.280 0.414 0.057 0.548 77 H N -1.426 117.809 119.070 0.275 0.000 2.486 77 H HA 0.038 4.688 4.556 0.157 0.000 0.239 77 H C -1.178 174.308 175.328 0.264 0.000 1.480 77 H CA 0.116 56.284 56.048 0.200 0.000 1.324 77 H CB -2.073 27.780 29.762 0.152 0.000 1.486 77 H HN 0.056 8.604 8.280 0.446 0.000 0.544 78 H N 2.757 121.819 119.070 -0.013 0.000 1.796 78 H HA -0.106 4.393 4.556 -0.096 0.000 0.115 78 H C -1.886 173.527 175.328 0.141 0.000 1.085 78 H CA 1.598 57.656 56.048 0.017 0.000 0.417 78 H CB 1.200 31.005 29.762 0.071 0.000 0.315 78 H HN -0.199 8.170 8.280 0.148 0.000 0.208 79 H N 3.673 122.854 119.070 0.185 0.000 3.356 79 H HA -0.082 4.492 4.556 0.030 0.000 0.260 79 H C -0.854 174.514 175.328 0.067 0.000 1.570 79 H CA 0.585 56.684 56.048 0.084 0.000 1.547 79 H CB -1.208 28.606 29.762 0.087 0.000 1.774 79 H HN 0.089 8.608 8.280 0.397 0.000 0.542 80 H N 3.474 122.437 119.070 -0.178 0.000 2.483 80 H HA 0.301 4.732 4.556 -0.208 0.000 0.338 80 H C -1.441 173.764 175.328 -0.205 0.000 1.152 80 H CA -1.315 54.600 56.048 -0.222 0.000 1.264 80 H CB 1.471 31.079 29.762 -0.257 0.000 1.510 80 H HN -0.388 7.630 8.280 -0.422 0.009 0.530 81 H N 0.000 119.032 119.070 -0.063 0.000 0.000 81 H HA 0.000 4.454 4.556 -0.170 0.000 0.000 81 H CA 0.000 55.989 56.048 -0.099 0.000 0.000 81 H CB 0.000 29.699 29.762 -0.105 0.000 0.000 81 H HN 0.000 7.942 8.280 -0.564 0.000 0.000