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 2pni_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAEGYQYRA LYDYKKEREE DIDLHLGDIL TVNKGSLVAL GFSDGQEAKP DATA SEQUENCE EEIGWLNGYN ETTGERGDFP GTYVEYIGRK KISP 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 1.144 116.848 115.700 0.007 0.000 2.671 2 S HA 0.236 4.710 4.470 0.006 0.000 0.277 2 S C -1.587 173.022 174.600 0.016 0.000 1.165 2 S CA -0.550 57.655 58.200 0.008 0.000 0.822 2 S CB 1.464 64.665 63.200 0.002 0.000 1.150 2 S HN -0.482 7.835 8.310 0.010 0.000 0.479 3 A N -0.159 122.669 122.820 0.013 0.000 2.310 3 A HA -0.002 4.363 4.320 0.015 -0.035 0.260 3 A C -0.398 177.201 177.584 0.024 0.000 1.112 3 A CA 0.194 52.239 52.037 0.013 0.000 0.804 3 A CB 0.886 19.887 19.000 0.003 0.000 1.081 3 A HN 0.177 8.333 8.150 0.009 0.000 0.499 4 E N -1.052 119.156 120.200 0.013 0.000 2.048 4 E HA 0.136 4.532 4.350 0.076 0.000 0.193 4 E C 0.589 177.158 176.600 -0.051 0.000 0.956 4 E CA 1.020 57.430 56.400 0.017 0.000 0.846 4 E CB 1.739 31.440 29.700 0.001 0.000 0.827 4 E HN -0.012 8.351 8.360 0.006 0.000 0.466 5 G N -3.223 105.513 108.800 -0.106 0.000 2.456 5 G HA2 -0.253 3.513 3.960 -0.324 0.000 0.204 5 G HA3 -0.253 3.405 3.960 -0.503 0.000 0.204 5 G C -1.483 173.301 174.900 -0.193 0.000 1.193 5 G CA -0.834 44.066 45.100 -0.333 0.000 1.220 5 G HN -0.647 7.613 8.290 -0.051 0.000 0.565 6 Y N 1.172 121.533 120.300 0.101 0.000 2.432 6 Y HA 0.456 5.136 4.550 0.047 -0.102 0.322 6 Y C -0.876 175.069 175.900 0.075 0.000 1.246 6 Y CA -1.618 56.537 58.100 0.092 0.000 1.268 6 Y CB 1.640 40.202 38.460 0.170 0.000 1.276 6 Y HN -0.291 7.434 8.280 -0.925 0.000 0.499 7 Q N -3.356 116.482 119.800 0.064 0.000 2.456 7 Q HA 0.912 5.554 4.340 0.174 -0.197 0.283 7 Q C -1.192 174.629 176.000 -0.298 0.000 1.084 7 Q CA -1.523 54.272 55.803 -0.012 0.000 0.801 7 Q CB 5.577 34.268 28.738 -0.079 0.000 1.434 7 Q HN 0.275 8.538 8.270 -0.011 0.000 0.419 8 Y N -2.073 118.212 120.300 -0.025 0.000 2.396 8 Y HA 0.251 4.905 4.550 -0.019 -0.116 0.332 8 Y C -1.618 174.231 175.900 -0.085 0.000 1.034 8 Y CA -0.832 57.259 58.100 -0.015 0.000 1.057 8 Y CB 3.579 42.083 38.460 0.073 0.000 1.220 8 Y HN 0.200 8.576 8.280 0.160 0.000 0.440 9 R N 4.340 124.856 120.500 0.026 0.000 2.216 9 R HA 0.198 4.515 4.340 -0.038 0.000 0.332 9 R C -0.452 175.860 176.300 0.021 0.000 1.056 9 R CA -1.549 54.544 56.100 -0.012 0.000 0.901 9 R CB 1.661 31.938 30.300 -0.039 0.000 1.039 9 R HN 0.384 8.649 8.270 -0.008 0.000 0.456 10 A N 6.424 129.234 122.820 -0.015 0.000 2.583 10 A HA -0.272 4.063 4.320 0.025 0.000 0.231 10 A C -1.428 176.193 177.584 0.062 0.000 1.065 10 A CA 1.688 53.731 52.037 0.009 0.000 0.760 10 A CB 0.463 19.439 19.000 -0.040 0.000 1.001 10 A HN 0.270 8.386 8.150 -0.056 0.000 0.509 11 L N 1.803 123.106 121.223 0.132 0.000 2.526 11 L HA 0.144 4.568 4.340 0.140 0.000 0.210 11 L C -0.143 176.897 176.870 0.284 0.000 1.048 11 L CA 0.790 55.746 54.840 0.194 0.000 0.852 11 L CB 2.319 44.508 42.059 0.217 0.000 1.128 11 L HN -0.197 8.128 8.230 0.158 0.000 0.482 12 Y N -2.265 118.107 120.300 0.120 0.000 2.562 12 Y HA 0.057 4.658 4.550 0.086 0.000 0.345 12 Y C -1.768 174.189 175.900 0.094 0.000 1.045 12 Y CA -0.913 57.256 58.100 0.115 0.000 1.028 12 Y CB 3.541 42.101 38.460 0.167 0.000 1.297 12 Y HN -0.892 7.583 8.280 0.325 0.000 0.463 13 D N 3.474 123.900 120.400 0.042 0.000 2.382 13 D HA -0.162 4.690 4.640 0.086 -0.161 0.259 13 D C -1.349 175.029 176.300 0.131 0.000 1.224 13 D CA 0.903 54.947 54.000 0.073 0.000 0.894 13 D CB -0.044 40.756 40.800 -0.001 0.000 1.127 13 D HN 0.003 8.237 8.370 -0.227 0.000 0.487 14 Y N 6.764 127.035 120.300 -0.048 0.000 2.393 14 Y HA 0.203 4.660 4.550 -0.154 0.000 0.341 14 Y C -2.410 173.452 175.900 -0.063 0.000 0.988 14 Y CA -0.754 57.253 58.100 -0.155 0.000 1.078 14 Y CB 3.078 41.297 38.460 -0.402 0.000 1.203 14 Y HN -0.118 8.267 8.280 0.175 0.000 0.453 15 K N 5.515 125.429 120.400 -0.810 0.000 2.110 15 K HA 0.149 4.259 4.320 -0.349 0.000 0.263 15 K C -0.572 175.405 176.600 -1.037 0.000 0.975 15 K CA -1.763 54.139 56.287 -0.642 0.000 0.895 15 K CB 1.447 33.740 32.500 -0.346 0.000 1.060 15 K HN 0.246 8.044 8.250 -0.753 0.000 0.448 16 K N 2.055 122.207 120.400 -0.414 0.000 2.090 16 K HA 0.129 4.415 4.320 -0.056 0.000 0.250 16 K C -0.473 176.083 176.600 -0.074 0.000 1.004 16 K CA -1.024 55.188 56.287 -0.124 0.000 0.919 16 K CB 1.501 34.048 32.500 0.079 0.000 1.045 16 K HN 0.403 8.517 8.250 -0.227 0.000 0.471 17 E N -0.652 119.570 120.200 0.036 0.000 2.608 17 E HA -0.008 4.343 4.350 0.001 0.000 0.204 17 E C -0.911 175.718 176.600 0.049 0.000 0.884 17 E CA 0.118 56.537 56.400 0.031 0.000 1.533 17 E CB 1.395 31.125 29.700 0.050 0.000 1.559 17 E HN 0.428 8.860 8.360 0.120 0.000 0.864 18 R N -0.229 120.316 120.500 0.075 0.000 2.604 18 R HA 0.157 4.515 4.340 0.031 0.000 0.287 18 R C 1.122 177.443 176.300 0.035 0.000 0.970 18 R CA -0.928 55.200 56.100 0.046 0.000 0.946 18 R CB 1.300 31.624 30.300 0.040 0.000 1.127 18 R HN -0.282 8.058 8.270 0.116 0.000 0.473 19 E N 3.280 123.488 120.200 0.013 0.000 2.396 19 E HA -0.324 4.036 4.350 0.018 0.000 0.200 19 E C -0.248 176.351 176.600 -0.001 0.000 1.023 19 E CA 2.406 58.810 56.400 0.007 0.000 0.857 19 E CB -0.474 29.223 29.700 -0.004 0.000 0.775 19 E HN 0.549 8.913 8.360 0.006 0.000 0.525 20 E N -2.593 117.592 120.200 -0.024 0.000 2.086 20 E HA -0.131 4.184 4.350 -0.059 0.000 0.190 20 E C -0.403 176.204 176.600 0.011 0.000 0.975 20 E CA 1.010 57.371 56.400 -0.065 0.000 0.813 20 E CB 0.471 30.050 29.700 -0.202 0.000 0.768 20 E HN -0.191 8.083 8.360 -0.025 0.070 0.457 21 D N -2.505 117.944 120.400 0.082 0.000 2.312 21 D HA 0.448 5.452 4.640 0.250 -0.213 0.248 21 D C -0.206 176.209 176.300 0.191 0.000 1.086 21 D CA 0.327 54.458 54.000 0.218 0.000 0.948 21 D CB 1.644 42.658 40.800 0.357 0.000 1.162 21 D HN -0.748 7.564 8.370 0.066 0.098 0.446 22 I N -5.042 115.668 120.570 0.233 0.000 3.206 22 I HA 0.336 4.583 4.170 0.129 0.000 0.313 22 I C -2.005 174.226 176.117 0.189 0.000 1.103 22 I CA -2.292 59.109 61.300 0.168 0.000 0.985 22 I CB 2.960 41.042 38.000 0.136 0.000 1.240 22 I HN -0.445 7.943 8.210 0.298 0.000 0.464 23 D N 1.141 121.632 120.400 0.151 0.000 2.351 23 D HA -0.004 4.709 4.640 0.122 0.000 0.251 23 D C -0.869 175.547 176.300 0.194 0.000 1.137 23 D CA 0.781 54.889 54.000 0.180 0.000 0.879 23 D CB 0.666 41.584 40.800 0.197 0.000 1.181 23 D HN -0.076 8.375 8.370 0.135 0.000 0.448 24 L N 3.277 124.620 121.223 0.199 0.000 2.356 24 L HA 0.293 4.474 4.340 -0.266 0.000 0.277 24 L C -1.462 175.496 176.870 0.148 0.000 0.996 24 L CA -1.129 53.728 54.840 0.027 0.000 0.822 24 L CB 2.060 44.185 42.059 0.110 0.000 1.256 24 L HN 0.166 8.519 8.230 0.205 0.000 0.413 25 H N 0.636 119.705 119.070 -0.003 0.000 2.960 25 H HA 0.508 5.258 4.556 -0.028 -0.211 0.302 25 H C 0.442 175.749 175.328 -0.035 0.000 1.515 25 H CA -2.438 53.595 56.048 -0.024 0.000 1.431 25 H CB 1.723 31.467 29.762 -0.030 0.000 1.890 25 H HN -0.554 7.509 8.280 -0.611 -0.150 0.762 26 L N -1.144 120.120 121.223 0.068 0.000 2.439 26 L HA -0.129 4.196 4.340 -0.024 0.000 0.261 26 L C 0.983 177.850 176.870 -0.006 0.000 1.153 26 L CA 0.188 55.022 54.840 -0.010 0.000 0.808 26 L CB 0.294 42.322 42.059 -0.051 0.000 1.126 26 L HN 0.281 8.569 8.230 0.097 0.000 0.460 27 G N -0.967 107.820 108.800 -0.023 0.000 2.205 27 G HA2 -0.443 3.500 3.960 -0.030 0.000 0.269 27 G HA3 -0.443 3.505 3.960 -0.020 0.000 0.269 27 G C -0.144 174.728 174.900 -0.048 0.000 0.977 27 G CA 0.695 45.778 45.100 -0.028 0.000 0.652 27 G HN 0.470 8.746 8.290 -0.024 0.000 0.539 28 D N 1.702 122.058 120.400 -0.073 0.000 2.349 28 D HA -0.163 4.407 4.640 -0.118 0.000 0.266 28 D C -0.688 175.528 176.300 -0.140 0.000 1.293 28 D CA 1.872 55.788 54.000 -0.140 0.000 0.926 28 D CB -0.148 40.491 40.800 -0.268 0.000 1.090 28 D HN -0.554 7.661 8.370 -0.062 0.118 0.502 29 I N 4.478 124.974 120.570 -0.122 0.000 2.365 29 I HA 0.229 4.537 4.170 -0.102 -0.199 0.291 29 I C -0.931 175.081 176.117 -0.175 0.000 1.004 29 I CA -0.155 61.073 61.300 -0.120 0.000 1.311 29 I CB 1.409 39.353 38.000 -0.093 0.000 1.401 29 I HN -0.321 7.827 8.210 -0.103 0.000 0.491 30 L N 7.830 128.946 121.223 -0.178 0.000 2.334 30 L HA 0.572 4.863 4.340 -0.332 -0.150 0.272 30 L C -0.633 176.132 176.870 -0.176 0.000 1.020 30 L CA -0.969 53.714 54.840 -0.262 0.000 0.812 30 L CB 2.823 44.638 42.059 -0.407 0.000 1.264 30 L HN 0.472 8.636 8.230 -0.109 0.000 0.439 31 T N 3.109 117.432 114.554 -0.386 0.000 2.893 31 T HA 0.764 5.271 4.350 -0.068 -0.198 0.291 31 T C -0.681 173.915 174.700 -0.174 0.000 1.028 31 T CA -1.019 60.898 62.100 -0.305 0.000 0.995 31 T CB 2.408 70.977 68.868 -0.499 0.000 1.051 31 T HN -0.154 7.710 8.240 -0.627 0.000 0.470 32 V N 2.009 121.938 119.914 0.024 0.000 4.850 32 V HA 0.281 4.511 4.120 0.184 0.000 0.283 32 V C -1.370 174.726 176.094 0.003 0.000 1.437 32 V CA -2.875 59.487 62.300 0.103 0.000 0.825 32 V CB 1.473 33.417 31.823 0.201 0.000 1.338 32 V HN -0.011 8.184 8.190 0.009 0.000 0.445 33 N N -1.876 116.775 118.700 -0.081 0.000 2.489 33 N HA 0.227 4.922 4.740 -0.074 0.000 0.284 33 N C 0.852 176.082 175.510 -0.467 0.000 1.158 33 N CA 0.048 53.015 53.050 -0.139 0.000 0.965 33 N CB 2.246 40.730 38.487 -0.006 0.000 1.195 33 N HN 0.084 8.460 8.380 -0.007 0.000 0.506 34 K N -0.798 119.437 120.400 -0.274 0.000 2.262 34 K HA -0.055 3.933 4.320 -0.553 0.000 0.200 34 K C -0.426 176.193 176.600 0.031 0.000 1.049 34 K CA 1.169 57.303 56.287 -0.254 0.000 0.979 34 K CB 0.293 32.745 32.500 -0.080 0.000 0.773 34 K HN 0.255 8.428 8.250 -0.128 0.000 0.474 35 G N -2.221 106.622 108.800 0.071 0.000 5.542 35 G HA2 0.139 4.241 3.960 0.237 0.000 0.207 35 G HA3 0.139 4.166 3.960 0.111 0.000 0.207 35 G C -1.025 173.946 174.900 0.119 0.000 0.764 35 G CA -0.108 45.081 45.100 0.148 0.000 0.692 35 G HN -0.008 8.256 8.290 0.011 0.033 0.330 36 S N 0.684 116.456 115.700 0.120 0.000 2.686 36 S HA 0.222 4.753 4.470 0.102 0.000 0.223 36 S C 0.122 174.796 174.600 0.124 0.000 0.885 36 S CA -0.092 58.169 58.200 0.101 0.000 1.115 36 S CB 0.091 63.328 63.200 0.062 0.000 1.459 36 S HN -0.386 7.997 8.310 0.121 0.000 0.444 37 L N 2.396 123.734 121.223 0.192 0.000 2.127 37 L HA -0.223 4.233 4.340 0.193 0.000 0.211 37 L C 0.586 177.538 176.870 0.137 0.000 1.089 37 L CA 2.918 57.878 54.840 0.200 0.000 0.757 37 L CB -0.385 41.834 42.059 0.268 0.000 0.899 37 L HN 0.154 8.523 8.230 0.232 0.000 0.434 38 V N -2.015 117.985 119.914 0.144 0.000 3.061 38 V HA -0.468 3.840 4.120 0.187 -0.075 0.269 38 V C 1.035 177.195 176.094 0.110 0.000 1.154 38 V CA 1.565 63.948 62.300 0.139 0.000 1.168 38 V CB -2.003 29.886 31.823 0.110 0.000 0.758 38 V HN -0.487 7.781 8.190 0.147 0.010 0.530 39 A N -0.488 122.386 122.820 0.089 0.000 2.001 39 A HA -0.307 4.048 4.320 0.058 0.000 0.224 39 A C 1.511 179.133 177.584 0.063 0.000 1.203 39 A CA 2.708 54.784 52.037 0.065 0.000 0.667 39 A CB -0.455 18.581 19.000 0.060 0.000 0.823 39 A HN -0.444 7.549 8.150 0.096 0.214 0.473 40 L N -5.024 116.245 121.223 0.077 0.000 2.298 40 L HA 0.018 4.397 4.340 0.066 0.000 0.209 40 L C 0.977 177.947 176.870 0.167 0.000 1.084 40 L CA 0.630 55.529 54.840 0.099 0.000 0.816 40 L CB 0.704 42.791 42.059 0.047 0.000 0.967 40 L HN -0.408 7.826 8.230 0.081 0.045 0.460 41 G N -3.845 105.078 108.800 0.205 0.000 2.234 41 G HA2 -0.282 3.774 3.960 0.118 0.000 0.153 41 G HA3 -0.282 3.763 3.960 0.142 0.000 0.153 41 G C -0.383 174.642 174.900 0.208 0.000 1.013 41 G CA -0.579 44.624 45.100 0.172 0.000 0.712 41 G HN -0.800 7.494 8.290 0.198 0.116 0.491 42 F N 0.508 120.473 119.950 0.024 0.000 2.399 42 F HA 0.010 4.545 4.527 0.013 0.000 0.313 42 F C -0.087 175.724 175.800 0.019 0.000 1.202 42 F CA -0.009 58.002 58.000 0.019 0.000 1.192 42 F CB 1.237 40.250 39.000 0.022 0.000 1.256 42 F HN -0.592 7.976 8.300 0.446 0.000 0.558 43 S N -0.527 115.219 115.700 0.078 0.000 2.904 43 S HA 0.012 4.539 4.470 0.095 0.000 0.260 43 S C -1.397 173.229 174.600 0.043 0.000 1.000 43 S CA 0.657 58.891 58.200 0.056 0.000 1.274 43 S CB 1.013 64.213 63.200 0.001 0.000 1.196 43 S HN 0.024 8.298 8.310 -0.059 0.000 0.678 44 D N -0.110 120.331 120.400 0.069 0.000 2.219 44 D HA 0.058 4.733 4.640 0.058 0.000 0.191 44 D C -0.755 175.628 176.300 0.138 0.000 1.272 44 D CA 0.904 54.938 54.000 0.056 0.000 0.873 44 D CB 1.393 42.186 40.800 -0.011 0.000 1.730 44 D HN -0.560 7.878 8.370 0.113 0.000 0.519 45 G N 0.766 109.678 108.800 0.187 0.000 3.531 45 G HA2 0.076 4.255 3.960 0.253 0.000 0.212 45 G HA3 0.076 4.261 3.960 0.375 0.000 0.212 45 G C -1.647 173.294 174.900 0.069 0.000 1.146 45 G CA 0.283 45.529 45.100 0.243 0.000 0.916 45 G HN -0.137 8.224 8.290 0.119 0.000 0.637 46 Q N -1.196 118.607 119.800 0.005 0.000 2.406 46 Q HA -0.292 3.982 4.340 -0.110 0.000 0.320 46 Q C 0.276 176.190 176.000 -0.142 0.000 1.288 46 Q CA 0.597 56.349 55.803 -0.085 0.000 0.925 46 Q CB -1.127 27.564 28.738 -0.078 0.000 1.019 46 Q HN 0.012 8.294 8.270 0.020 0.000 0.300 47 E N 0.157 120.240 120.200 -0.196 0.000 2.394 47 E HA -0.372 3.974 4.350 -0.005 0.000 0.202 47 E C 0.892 177.159 176.600 -0.554 0.000 1.029 47 E CA 2.516 58.784 56.400 -0.219 0.000 0.855 47 E CB -0.232 29.238 29.700 -0.385 0.000 0.770 47 E HN 0.607 8.853 8.360 -0.190 0.000 0.527 48 A N -2.152 120.230 122.820 -0.731 0.000 1.943 48 A HA -0.103 2.543 4.320 -2.791 0.000 0.213 48 A C -0.065 177.280 177.584 -0.398 0.000 1.181 48 A CA 1.090 52.439 52.037 -1.147 0.000 0.653 48 A CB 0.283 18.871 19.000 -0.687 0.000 0.833 48 A HN -0.230 7.545 8.150 -0.477 0.089 0.451 49 K N -1.373 118.913 120.400 -0.190 0.000 2.299 49 K HA 0.437 4.752 4.320 -0.009 0.000 0.268 49 K C -1.680 174.920 176.600 0.000 0.000 1.075 49 K CA -3.383 52.876 56.287 -0.048 0.000 0.936 49 K CB 0.026 32.498 32.500 -0.046 0.000 1.228 49 K HN -0.700 7.342 8.250 -0.207 0.084 0.454 50 P HA -0.157 4.256 4.420 -0.012 0.000 0.226 50 P C 0.487 177.764 177.300 -0.038 0.000 1.153 50 P CA 1.512 64.624 63.100 0.019 0.000 0.777 50 P CB 0.206 31.948 31.700 0.069 0.000 0.794 51 E N -3.689 116.496 120.200 -0.025 0.000 2.160 51 E HA -0.287 4.021 4.350 -0.071 0.000 0.195 51 E C 0.727 177.303 176.600 -0.040 0.000 0.991 51 E CA 2.090 58.462 56.400 -0.046 0.000 0.810 51 E CB -0.966 28.713 29.700 -0.034 0.000 0.742 51 E HN 0.353 8.659 8.360 -0.004 0.051 0.466 52 E N -3.036 117.154 120.200 -0.016 0.000 2.340 52 E HA -0.054 4.296 4.350 0.000 0.000 0.194 52 E C 0.403 177.037 176.600 0.056 0.000 0.996 52 E CA -0.178 56.229 56.400 0.012 0.000 0.869 52 E CB 0.331 30.044 29.700 0.021 0.000 0.835 52 E HN -0.636 7.690 8.360 -0.013 0.025 0.493 53 I N 0.931 121.517 120.570 0.027 0.000 2.532 53 I HA -0.036 4.278 4.170 0.240 0.000 0.292 53 I C 0.326 176.396 176.117 -0.078 0.000 1.014 53 I CA -0.590 60.722 61.300 0.021 0.000 1.340 53 I CB 0.903 38.813 38.000 -0.150 0.000 1.422 53 I HN -0.804 7.288 8.210 -0.011 0.112 0.528 54 G N 4.526 113.305 108.800 -0.035 0.000 2.558 54 G HA2 -0.051 3.785 3.960 -0.207 0.000 0.218 54 G HA3 -0.051 3.904 3.960 -0.009 0.000 0.218 54 G C -1.350 173.304 174.900 -0.409 0.000 1.567 54 G CA 0.355 45.363 45.100 -0.154 0.000 0.950 54 G HN 0.133 8.492 8.290 0.114 0.000 0.517 55 W N 0.243 121.434 121.300 -0.181 0.000 2.351 55 W HA 0.056 4.516 4.660 -0.333 0.000 0.311 55 W C -0.626 175.610 176.519 -0.471 0.000 1.168 55 W CA 0.192 57.359 57.345 -0.296 0.000 1.200 55 W CB 0.898 30.250 29.460 -0.180 0.000 1.221 55 W HN -0.206 8.046 8.180 0.120 0.000 0.519 56 L N 3.947 124.846 121.223 -0.541 0.000 2.296 56 L HA 0.303 4.354 4.340 -0.481 0.000 0.286 56 L C -1.249 175.254 176.870 -0.610 0.000 1.023 56 L CA -1.136 53.255 54.840 -0.749 0.000 0.812 56 L CB 1.781 43.097 42.059 -1.239 0.000 1.223 56 L HN 0.295 8.082 8.230 -0.737 0.000 0.421 57 N N 3.428 122.019 118.700 -0.182 0.000 2.425 57 N HA 0.206 5.141 4.740 0.120 -0.124 0.268 57 N C -0.750 174.890 175.510 0.217 0.000 0.991 57 N CA -0.334 52.751 53.050 0.058 0.000 0.931 57 N CB 1.933 40.443 38.487 0.039 0.000 1.130 57 N HN 0.512 8.791 8.380 -0.168 0.000 0.493 58 G N 3.390 112.428 108.800 0.396 0.000 2.706 58 G HA2 0.624 4.804 3.960 0.366 0.000 0.307 58 G HA3 0.624 4.770 3.960 0.310 0.000 0.307 58 G C -3.442 171.655 174.900 0.329 0.000 1.307 58 G CA 0.350 45.663 45.100 0.354 0.000 0.790 58 G HN -0.037 8.535 8.290 0.469 0.000 0.503 59 Y N -4.873 115.465 120.300 0.062 0.000 2.562 59 Y HA 0.557 5.120 4.550 0.021 0.000 0.345 59 Y C -2.679 173.204 175.900 -0.028 0.000 1.045 59 Y CA -2.689 55.421 58.100 0.017 0.000 1.028 59 Y CB 2.495 40.968 38.460 0.023 0.000 1.297 59 Y HN -0.415 7.759 8.280 -0.176 0.000 0.463 60 N N 1.604 120.300 118.700 -0.007 0.000 2.621 60 N HA 0.406 5.174 4.740 -0.196 -0.145 0.237 60 N C 0.024 175.545 175.510 0.019 0.000 0.997 60 N CA -1.776 51.216 53.050 -0.097 0.000 0.918 60 N CB 0.202 38.601 38.487 -0.146 0.000 1.122 60 N HN 0.266 8.706 8.380 0.099 0.000 0.510 61 E N 4.337 124.556 120.200 0.032 0.000 2.265 61 E HA -0.279 4.153 4.350 0.136 0.000 0.196 61 E C 0.632 177.259 176.600 0.045 0.000 0.996 61 E CA 2.383 58.835 56.400 0.087 0.000 0.832 61 E CB -0.552 29.204 29.700 0.094 0.000 0.756 61 E HN 0.513 8.840 8.360 -0.055 0.000 0.491 62 T N -1.612 112.949 114.554 0.012 0.000 2.721 62 T HA -0.225 4.138 4.350 0.022 0.000 0.268 62 T C 0.928 175.667 174.700 0.064 0.000 1.038 62 T CA 2.860 64.975 62.100 0.025 0.000 1.145 62 T CB 0.112 68.979 68.868 -0.001 0.000 0.858 62 T HN -0.049 8.142 8.240 -0.021 0.036 0.459 63 T N -1.382 113.219 114.554 0.079 0.000 3.058 63 T HA 0.105 4.510 4.350 0.091 0.000 0.278 63 T C 0.433 175.181 174.700 0.081 0.000 0.974 63 T CA -1.275 60.890 62.100 0.108 0.000 0.893 63 T CB 0.959 69.960 68.868 0.222 0.000 1.138 63 T HN -0.577 7.672 8.240 0.055 0.024 0.529 64 G N 2.364 111.210 108.800 0.077 0.000 2.305 64 G HA2 -0.371 3.650 3.960 0.101 0.000 0.287 64 G HA3 -0.371 3.627 3.960 0.062 0.000 0.287 64 G C -0.444 174.504 174.900 0.081 0.000 1.036 64 G CA 0.984 46.132 45.100 0.080 0.000 0.887 64 G HN -0.571 7.548 8.290 0.073 0.214 0.505 65 E N 0.079 120.334 120.200 0.091 0.000 2.232 65 E HA 0.347 4.743 4.350 0.076 0.000 0.264 65 E C -2.447 174.221 176.600 0.113 0.000 0.973 65 E CA -1.900 54.553 56.400 0.088 0.000 0.849 65 E CB 3.178 32.931 29.700 0.088 0.000 1.198 65 E HN -0.562 7.830 8.360 0.089 0.020 0.407 66 R N 0.129 120.694 120.500 0.108 0.000 2.710 66 R HA 0.545 4.988 4.340 0.171 0.000 0.270 66 R C -1.630 174.744 176.300 0.124 0.000 1.021 66 R CA -1.460 54.725 56.100 0.142 0.000 0.889 66 R CB 3.219 33.602 30.300 0.139 0.000 1.243 66 R HN 0.016 8.338 8.270 0.087 0.000 0.464 67 G N 0.473 109.369 108.800 0.159 0.000 2.404 67 G HA2 0.043 4.065 3.960 0.102 0.000 0.253 67 G HA3 0.043 4.085 3.960 0.136 0.000 0.253 67 G C -2.813 172.224 174.900 0.228 0.000 1.253 67 G CA 0.237 45.426 45.100 0.148 0.000 0.917 67 G HN 0.184 8.592 8.290 0.196 0.000 0.480 68 D N 0.587 121.118 120.400 0.218 0.000 2.269 68 D HA 0.890 5.824 4.640 0.275 -0.129 0.244 68 D C -1.043 175.589 176.300 0.553 0.000 0.992 68 D CA -0.381 53.788 54.000 0.282 0.000 0.894 68 D CB 3.606 44.403 40.800 -0.004 0.000 1.248 68 D HN -0.166 8.301 8.370 0.161 0.000 0.468 69 F N -4.447 115.741 119.950 0.398 0.000 2.628 69 F HA 0.532 5.232 4.527 0.287 0.000 0.309 69 F C -3.278 172.442 175.800 -0.133 0.000 1.108 69 F CA -2.663 55.456 58.000 0.198 0.000 0.971 69 F CB 1.572 40.580 39.000 0.013 0.000 1.279 69 F HN 0.478 8.763 8.300 -0.024 0.000 0.441 70 P HA 0.087 3.849 4.420 -1.304 -0.125 0.272 70 P C 0.601 177.663 177.300 -0.397 0.000 1.223 70 P CA -0.717 61.877 63.100 -0.844 0.000 0.784 70 P CB 0.382 31.654 31.700 -0.714 0.000 0.923 71 G N 1.257 109.795 108.800 -0.435 0.000 3.574 71 G HA2 -0.014 3.881 3.960 -0.108 0.000 0.262 71 G HA3 -0.014 3.800 3.960 -0.243 0.000 0.262 71 G C -1.369 173.427 174.900 -0.174 0.000 1.231 71 G CA 0.195 45.159 45.100 -0.226 0.000 1.608 71 G HN 0.079 8.032 8.290 -0.561 0.000 0.628 72 T N -1.047 113.384 114.554 -0.205 0.000 3.403 72 T HA 0.252 4.459 4.350 -0.238 0.000 0.308 72 T C -1.082 173.305 174.700 -0.522 0.000 0.952 72 T CA -0.163 61.733 62.100 -0.339 0.000 0.970 72 T CB 0.001 68.605 68.868 -0.440 0.000 1.189 72 T HN -0.522 7.518 8.240 -0.159 0.105 0.528 73 Y N -0.855 119.424 120.300 -0.034 0.000 2.666 73 Y HA 0.082 4.643 4.550 0.018 0.000 0.260 73 Y C -1.824 174.105 175.900 0.049 0.000 1.089 73 Y CA -0.361 57.740 58.100 0.003 0.000 1.246 73 Y CB 1.970 40.399 38.460 -0.052 0.000 1.353 73 Y HN -0.439 7.866 8.280 0.041 0.000 0.558 74 V N -5.162 114.862 119.914 0.183 0.000 3.352 74 V HA 0.335 4.607 4.120 0.138 -0.070 0.299 74 V C -1.361 174.833 176.094 0.165 0.000 1.228 74 V CA -3.781 58.619 62.300 0.167 0.000 1.017 74 V CB 2.631 34.566 31.823 0.186 0.000 1.237 74 V HN -0.697 7.583 8.190 0.150 0.000 0.472 75 E N -1.073 119.239 120.200 0.186 0.000 2.317 75 E HA 0.234 4.697 4.350 0.188 0.000 0.270 75 E C -1.508 175.197 176.600 0.175 0.000 0.899 75 E CA -1.590 54.910 56.400 0.166 0.000 0.814 75 E CB 3.289 33.037 29.700 0.081 0.000 1.296 75 E HN -0.118 8.262 8.360 0.183 0.090 0.404 76 Y N 7.564 127.945 120.300 0.134 0.000 2.903 76 Y HA -0.279 3.914 4.550 -0.594 0.000 0.338 76 Y C -0.730 175.064 175.900 -0.176 0.000 1.265 76 Y CA 1.759 59.740 58.100 -0.198 0.000 1.532 76 Y CB 0.381 38.743 38.460 -0.163 0.000 1.293 76 Y HN 0.477 9.012 8.280 0.426 0.000 0.609 77 I N 1.363 121.159 120.570 -1.289 0.000 3.739 77 I HA 0.324 4.094 4.170 -0.666 0.000 0.272 77 I C -0.612 174.775 176.117 -1.215 0.000 1.167 77 I CA -0.110 60.618 61.300 -0.953 0.000 1.386 77 I CB 1.479 39.203 38.000 -0.461 0.000 1.490 77 I HN -0.372 7.034 8.210 -1.341 0.000 0.452 78 G N -0.306 107.831 108.800 -1.105 0.000 2.733 78 G HA2 0.248 4.044 3.960 -0.274 0.000 0.297 78 G HA3 0.248 4.068 3.960 -0.233 0.000 0.297 78 G C -2.595 172.314 174.900 0.014 0.000 1.422 78 G CA 0.034 44.890 45.100 -0.407 0.000 0.942 78 G HN -0.777 6.907 8.290 -1.010 0.000 0.510 79 R N 0.825 121.466 120.500 0.235 0.000 2.483 79 R HA 0.546 5.131 4.340 0.408 0.000 0.303 79 R C -2.098 174.318 176.300 0.194 0.000 0.987 79 R CA -2.210 54.038 56.100 0.247 0.000 0.881 79 R CB 1.149 31.453 30.300 0.007 0.000 1.177 79 R HN -0.216 8.184 8.270 0.216 0.000 0.451 80 K N 0.616 121.204 120.400 0.313 0.000 2.736 80 K HA 0.144 4.578 4.320 0.189 0.000 0.290 80 K C -1.794 174.929 176.600 0.204 0.000 1.033 80 K CA -1.146 55.266 56.287 0.208 0.000 0.852 80 K CB 1.909 34.474 32.500 0.109 0.000 1.494 80 K HN -0.283 8.268 8.250 0.501 0.000 0.378 81 K N 0.101 120.587 120.400 0.143 0.000 2.021 81 K HA -0.069 4.297 4.320 0.077 0.000 0.238 81 K C -0.944 175.688 176.600 0.054 0.000 1.149 81 K CA 0.467 56.806 56.287 0.087 0.000 1.105 81 K CB -1.769 30.774 32.500 0.072 0.000 1.246 81 K HN 0.303 8.632 8.250 0.132 0.000 0.307 82 I N 6.184 126.779 120.570 0.041 0.000 2.395 82 I HA -0.000 4.185 4.170 0.026 0.000 0.289 82 I C -0.859 175.267 176.117 0.015 0.000 1.023 82 I CA 0.328 61.643 61.300 0.024 0.000 1.350 82 I CB 1.057 39.067 38.000 0.018 0.000 1.409 82 I HN -0.169 8.041 8.210 0.041 0.025 0.507 83 S N 6.298 122.007 115.700 0.015 0.000 2.618 83 S HA 0.310 4.788 4.470 0.013 0.000 0.277 83 S C -2.263 172.344 174.600 0.011 0.000 1.138 83 S CA -3.469 54.739 58.200 0.013 0.000 0.844 83 S CB 2.325 65.534 63.200 0.014 0.000 1.127 83 S HN 0.120 8.440 8.310 0.016 0.000 0.474 84 P HA 0.000 4.425 4.420 0.008 0.000 0.216 84 P CA 0.000 63.105 63.100 0.009 0.000 0.800 84 P CB 0.000 31.706 31.700 0.009 0.000 0.726