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 1up9_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAVPDKPVE VKGSQKTVMF PHAPHEKVEC VTCHHLVDGK ESYAKCGSSG DATA SEQUENCE CHDDLTAKKG EKSLYYVVHA RGELKHTSCL ACHSKVVAEK PELKKDLTGC DATA SEQUENCE AKSKCHP 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.309 177.584 -0.458 0.000 1.274 1 A CA 0.000 51.819 52.037 -0.364 0.000 0.836 1 A CB 0.000 18.809 19.000 -0.318 0.000 0.831 2 P HA 0.473 4.893 4.420 0.000 0.000 0.270 2 P C 0.343 177.417 177.300 -0.376 0.000 1.227 2 P CA 0.213 63.063 63.100 -0.416 0.000 0.788 2 P CB 0.426 31.879 31.700 -0.411 0.000 0.926 3 A N 1.328 124.004 122.820 -0.239 0.000 2.520 3 A HA 0.131 4.451 4.320 -0.001 0.000 0.245 3 A C 0.438 177.889 177.584 -0.221 0.000 1.072 3 A CA -0.397 51.527 52.037 -0.189 0.000 0.761 3 A CB -0.184 18.738 19.000 -0.129 0.000 1.004 3 A HN 0.477 8.627 8.150 0.000 0.000 0.499 4 V N 5.156 124.948 119.914 -0.203 0.000 2.655 4 V HA 0.223 4.343 4.120 -0.001 0.000 0.300 4 V C -1.855 174.082 176.094 -0.263 0.000 1.044 4 V CA -1.381 60.755 62.300 -0.274 0.000 1.095 4 V CB 0.613 32.322 31.823 -0.189 0.000 0.952 4 V HN 0.865 9.055 8.190 0.000 0.000 0.485 5 P HA 0.142 4.562 4.420 0.000 0.000 0.265 5 P C -0.497 176.751 177.300 -0.086 0.000 1.193 5 P CA 0.074 63.074 63.100 -0.166 0.000 0.765 5 P CB 0.338 31.995 31.700 -0.071 0.000 0.823 6 D N 1.278 121.659 120.400 -0.032 0.000 2.368 6 D HA 0.070 4.710 4.640 -0.001 0.000 0.218 6 D C -0.114 176.194 176.300 0.014 0.000 1.112 6 D CA 0.108 54.104 54.000 -0.007 0.000 0.834 6 D CB 0.094 40.884 40.800 -0.016 0.000 0.953 6 D HN 0.274 8.644 8.370 0.000 0.000 0.505 7 K N 0.081 120.500 120.400 0.032 0.000 2.482 7 K HA 0.525 4.845 4.320 -0.001 0.000 0.257 7 K C -2.908 173.731 176.600 0.066 0.000 0.969 7 K CA -2.192 54.117 56.287 0.036 0.000 0.842 7 K CB 1.722 34.239 32.500 0.028 0.000 1.359 7 K HN -0.224 8.026 8.250 0.000 0.000 0.441 8 P HA -0.048 4.372 4.420 0.000 0.000 0.265 8 P C -0.882 176.479 177.300 0.103 0.000 1.187 8 P CA -0.407 62.725 63.100 0.053 0.000 0.766 8 P CB 0.445 32.155 31.700 0.017 0.000 0.820 9 V N -0.455 119.560 119.914 0.168 0.000 2.815 9 V HA 0.479 4.599 4.120 -0.001 0.000 0.314 9 V C -0.061 176.124 176.094 0.153 0.000 1.064 9 V CA -1.023 61.380 62.300 0.172 0.000 0.952 9 V CB 1.838 33.804 31.823 0.239 0.000 1.020 9 V HN 0.360 8.550 8.190 0.000 0.000 0.439 10 E N 1.448 121.715 120.200 0.112 0.000 2.360 10 E HA 0.409 4.758 4.350 -0.001 0.000 0.269 10 E C -1.071 175.581 176.600 0.087 0.000 1.022 10 E CA -0.319 56.136 56.400 0.091 0.000 0.887 10 E CB 1.815 31.558 29.700 0.071 0.000 0.990 10 E HN 0.618 8.978 8.360 0.000 0.000 0.426 11 V N 4.653 124.610 119.914 0.072 0.000 2.304 11 V HA 0.146 4.265 4.120 -0.001 0.000 0.278 11 V C -0.123 176.004 176.094 0.056 0.000 1.018 11 V CA -0.718 61.607 62.300 0.042 0.000 0.814 11 V CB 0.752 32.574 31.823 -0.002 0.000 1.021 11 V HN 0.521 8.711 8.190 0.000 0.000 0.440 12 K N 3.643 124.078 120.400 0.059 0.000 2.316 12 K HA 0.514 4.833 4.320 -0.001 0.000 0.289 12 K C 0.767 177.415 176.600 0.080 0.000 1.070 12 K CA -0.081 56.247 56.287 0.068 0.000 0.928 12 K CB 1.605 34.140 32.500 0.060 0.000 1.039 12 K HN 0.811 9.061 8.250 0.000 0.000 0.480 13 G N 0.483 109.343 108.800 0.100 0.000 2.525 13 G HA2 0.009 3.969 3.960 -0.001 0.000 0.287 13 G HA3 0.009 3.969 3.960 -0.001 0.000 0.287 13 G C 0.994 175.947 174.900 0.088 0.000 1.350 13 G CA -0.441 44.728 45.100 0.116 0.000 1.039 13 G HN 0.578 8.868 8.290 0.000 0.000 0.513 14 S N -1.734 114.014 115.700 0.080 0.000 2.406 14 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 14 S C 1.732 176.361 174.600 0.048 0.000 1.020 14 S CA 1.594 59.827 58.200 0.054 0.000 0.965 14 S CB -0.075 63.148 63.200 0.039 0.000 0.798 14 S HN 0.632 8.942 8.310 0.000 0.000 0.488 15 Q N 0.167 120.001 119.800 0.057 0.000 2.619 15 Q HA 0.306 4.646 4.340 -0.001 0.000 0.230 15 Q C -0.031 176.009 176.000 0.067 0.000 0.871 15 Q CA 0.218 56.050 55.803 0.049 0.000 0.934 15 Q CB 0.517 29.274 28.738 0.032 0.000 1.183 15 Q HN 0.393 8.663 8.270 0.000 0.000 0.631 16 K N 1.231 121.688 120.400 0.095 0.000 2.098 16 K HA 0.418 4.738 4.320 -0.001 0.000 0.258 16 K C -0.791 175.884 176.600 0.126 0.000 0.973 16 K CA -0.064 56.298 56.287 0.124 0.000 0.898 16 K CB 1.761 34.371 32.500 0.184 0.000 1.057 16 K HN -0.130 8.120 8.250 0.000 0.000 0.447 17 T N 1.249 115.872 114.554 0.115 0.000 2.824 17 T HA 0.344 4.693 4.350 -0.001 0.000 0.282 17 T C -0.797 173.959 174.700 0.093 0.000 0.993 17 T CA -0.653 61.504 62.100 0.096 0.000 0.967 17 T CB 1.454 70.367 68.868 0.075 0.000 0.960 17 T HN 0.148 8.388 8.240 0.000 0.000 0.441 18 V N 4.800 124.755 119.914 0.068 0.000 2.555 18 V HA 0.473 4.593 4.120 -0.001 0.000 0.302 18 V C -0.204 175.918 176.094 0.046 0.000 1.038 18 V CA -0.987 61.325 62.300 0.020 0.000 0.887 18 V CB 1.838 33.624 31.823 -0.063 0.000 0.991 18 V HN 0.789 8.979 8.190 0.000 0.000 0.434 19 M N 4.850 124.475 119.600 0.042 0.000 2.180 19 M HA 0.392 4.871 4.480 -0.001 0.000 0.358 19 M C -0.733 175.626 176.300 0.098 0.000 1.233 19 M CA -0.181 55.160 55.300 0.069 0.000 1.114 19 M CB 0.602 33.227 32.600 0.043 0.000 1.594 19 M HN 0.606 8.896 8.290 0.000 0.000 0.467 20 F N 6.994 126.934 119.950 -0.016 0.000 2.388 20 F HA 0.614 5.140 4.527 -0.001 0.000 0.358 20 F C -2.319 173.481 175.800 0.001 0.000 1.122 20 F CA -2.273 55.698 58.000 -0.049 0.000 1.056 20 F CB 1.363 40.287 39.000 -0.127 0.000 1.155 20 F HN 0.289 8.589 8.300 0.000 0.000 0.461 21 P HA 0.266 4.686 4.420 0.000 0.000 0.297 21 P C -0.541 176.308 177.300 -0.752 0.000 1.331 21 P CA -0.131 62.656 63.100 -0.523 0.000 0.803 21 P CB 1.161 32.701 31.700 -0.267 0.000 0.929 22 H N 2.478 121.329 119.070 -0.366 0.000 2.462 22 H HA -0.022 4.533 4.556 -0.001 0.000 0.292 22 H C 2.083 177.418 175.328 0.012 0.000 1.049 22 H CA 2.187 58.191 56.048 -0.073 0.000 1.334 22 H CB -0.269 29.564 29.762 0.117 0.000 1.404 22 H HN 0.483 8.763 8.280 0.000 0.000 0.544 23 A N 1.386 124.235 122.820 0.048 0.000 1.883 23 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 23 A C -0.122 177.430 177.584 -0.053 0.000 1.186 23 A CA 1.422 53.468 52.037 0.014 0.000 0.624 23 A CB -1.262 17.727 19.000 -0.018 0.000 0.822 23 A HN 0.356 8.506 8.150 0.000 0.000 0.444 24 P HA -0.088 4.332 4.420 0.000 0.000 0.234 24 P C -0.104 176.968 177.300 -0.379 0.000 1.167 24 P CA 1.101 64.022 63.100 -0.298 0.000 0.763 24 P CB -0.394 31.059 31.700 -0.412 0.000 0.835 25 H N -0.920 118.147 119.070 -0.004 0.000 2.505 25 H HA 0.201 4.757 4.556 -0.001 0.000 0.289 25 H C 1.555 176.939 175.328 0.093 0.000 1.052 25 H CA -0.078 56.010 56.048 0.065 0.000 1.156 25 H CB -0.102 29.733 29.762 0.122 0.000 1.507 25 H HN 0.177 8.457 8.280 0.000 0.000 0.548 26 E N 1.055 121.328 120.200 0.122 0.000 2.265 26 E HA -0.103 4.247 4.350 -0.001 0.000 0.196 26 E C 0.718 177.378 176.600 0.100 0.000 0.996 26 E CA 0.757 57.226 56.400 0.116 0.000 0.832 26 E CB 0.238 29.977 29.700 0.065 0.000 0.756 26 E HN 0.271 8.631 8.360 0.000 0.000 0.491 27 K N 0.838 121.287 120.400 0.082 0.000 2.681 27 K HA 0.212 4.532 4.320 -0.001 0.000 0.211 27 K C -0.618 176.036 176.600 0.089 0.000 1.075 27 K CA -0.037 56.292 56.287 0.070 0.000 1.141 27 K CB 1.050 33.575 32.500 0.041 0.000 0.896 27 K HN -0.099 8.151 8.250 0.000 0.000 0.470 28 V N 1.293 121.286 119.914 0.130 0.000 2.448 28 V HA 0.174 4.294 4.120 -0.001 0.000 0.295 28 V C 0.360 176.536 176.094 0.136 0.000 1.025 28 V CA -1.007 61.376 62.300 0.138 0.000 0.859 28 V CB 1.983 33.918 31.823 0.188 0.000 0.988 28 V HN 0.251 8.441 8.190 0.000 0.000 0.431 29 E N 2.013 122.277 120.200 0.106 0.000 2.452 29 E HA -0.021 4.328 4.350 -0.001 0.000 0.261 29 E C 0.768 177.448 176.600 0.133 0.000 0.987 29 E CA -0.198 56.266 56.400 0.107 0.000 0.926 29 E CB 0.591 30.338 29.700 0.080 0.000 0.934 29 E HN 0.825 9.185 8.360 0.000 0.000 0.452 30 C N 2.307 121.710 119.300 0.172 0.000 2.403 30 C HA -0.142 4.317 4.460 -0.001 0.000 0.277 30 C C 2.455 177.540 174.990 0.159 0.000 1.248 30 C CA 0.175 59.344 59.018 0.250 0.000 1.762 30 C CB -0.657 27.283 27.740 0.334 0.000 2.014 30 C HN 0.690 8.920 8.230 0.000 0.000 0.486 31 V N 0.964 120.925 119.914 0.078 0.000 2.913 31 V HA -0.151 3.969 4.120 -0.001 0.000 0.260 31 V C 2.309 178.411 176.094 0.013 0.000 1.098 31 V CA 2.257 64.564 62.300 0.011 0.000 1.121 31 V CB -0.693 31.135 31.823 0.010 0.000 0.714 31 V HN 0.666 8.856 8.190 0.000 0.000 0.487 32 T N -0.949 113.624 114.554 0.032 0.000 2.759 32 T HA -0.216 4.134 4.350 -0.001 0.000 0.269 32 T C 1.773 176.451 174.700 -0.037 0.000 1.042 32 T CA 2.097 64.208 62.100 0.018 0.000 1.140 32 T CB -0.342 68.542 68.868 0.028 0.000 0.864 32 T HN 0.668 8.908 8.240 0.000 0.000 0.455 33 C N -0.240 118.996 119.300 -0.107 0.000 2.543 33 C HA 0.132 4.591 4.460 -0.001 0.000 0.289 33 C C 1.365 176.149 174.990 -0.344 0.000 1.368 33 C CA -0.491 58.362 59.018 -0.274 0.000 1.778 33 C CB -0.681 26.782 27.740 -0.462 0.000 2.155 33 C HN 0.527 8.757 8.230 0.000 0.000 0.529 34 H N 2.328 121.287 119.070 -0.185 0.000 2.998 34 H HA 0.140 4.695 4.556 -0.001 0.000 0.241 34 H C 0.138 175.220 175.328 -0.410 0.000 1.852 34 H CA 0.200 56.039 56.048 -0.349 0.000 1.419 34 H CB -0.850 28.656 29.762 -0.427 0.000 1.793 34 H HN 0.732 9.012 8.280 0.000 0.000 0.553 35 H N -0.606 118.309 119.070 -0.258 0.000 2.679 35 H HA 0.207 4.763 4.556 -0.001 0.000 0.369 35 H C 0.320 175.497 175.328 -0.253 0.000 1.178 35 H CA -0.816 55.030 56.048 -0.337 0.000 1.419 35 H CB 0.658 29.949 29.762 -0.786 0.000 1.458 35 H HN 0.204 8.484 8.280 0.000 0.000 0.605 36 L N 1.393 122.598 121.223 -0.030 0.000 2.483 36 L HA 0.184 4.523 4.340 -0.001 0.000 0.276 36 L C -0.363 176.557 176.870 0.084 0.000 1.213 36 L CA -0.341 54.491 54.840 -0.013 0.000 0.843 36 L CB 0.453 42.531 42.059 0.032 0.000 1.107 36 L HN 0.462 8.692 8.230 0.000 0.000 0.487 37 V N 1.288 121.210 119.914 0.013 0.000 2.577 37 V HA 0.219 4.339 4.120 -0.001 0.000 0.303 37 V C -0.405 175.707 176.094 0.030 0.000 1.042 37 V CA -0.566 61.765 62.300 0.051 0.000 0.872 37 V CB 1.633 33.452 31.823 -0.007 0.000 0.998 37 V HN 0.850 9.040 8.190 0.000 0.000 0.423 38 D N 3.797 124.224 120.400 0.045 0.000 2.811 38 D HA -0.197 4.442 4.640 -0.001 0.000 0.231 38 D C 1.340 177.655 176.300 0.025 0.000 1.157 38 D CA 1.879 55.897 54.000 0.029 0.000 0.716 38 D CB -1.118 39.692 40.800 0.016 0.000 1.077 38 D HN 1.528 9.898 8.370 0.000 0.000 0.428 39 G N -0.863 107.957 108.800 0.033 0.000 2.162 39 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.260 39 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.260 39 G C 0.224 175.132 174.900 0.014 0.000 0.976 39 G CA 0.936 46.051 45.100 0.026 0.000 0.655 39 G HN 0.533 8.823 8.290 0.000 0.000 0.533 40 K N 0.465 120.867 120.400 0.003 0.000 2.259 40 K HA 0.545 4.865 4.320 -0.001 0.000 0.249 40 K C 0.015 176.593 176.600 -0.037 0.000 0.942 40 K CA -0.900 55.382 56.287 -0.008 0.000 0.816 40 K CB 1.875 34.372 32.500 -0.005 0.000 1.155 40 K HN 0.283 8.533 8.250 0.000 0.000 0.428 41 E N 1.011 121.189 120.200 -0.036 0.000 2.413 41 E HA 0.062 4.412 4.350 -0.001 0.000 0.263 41 E C -0.533 175.995 176.600 -0.120 0.000 1.015 41 E CA 0.275 56.620 56.400 -0.092 0.000 0.916 41 E CB 1.013 30.710 29.700 -0.004 0.000 0.947 41 E HN 0.340 8.700 8.360 0.000 0.000 0.440 42 S N 2.326 117.859 115.700 -0.277 0.000 2.533 42 S HA 0.335 4.805 4.470 -0.001 0.000 0.271 42 S C -1.339 173.034 174.600 -0.379 0.000 1.143 42 S CA -0.582 57.496 58.200 -0.203 0.000 0.891 42 S CB 0.557 63.674 63.200 -0.139 0.000 1.105 42 S HN 0.527 8.837 8.310 0.000 0.000 0.468 43 Y N 1.884 122.125 120.300 -0.098 0.000 2.682 43 Y HA 0.504 5.053 4.550 -0.001 0.000 0.251 43 Y C 1.136 177.006 175.900 -0.051 0.000 1.172 43 Y CA -0.023 57.977 58.100 -0.166 0.000 1.186 43 Y CB 0.584 38.870 38.460 -0.291 0.000 1.216 43 Y HN 0.813 9.093 8.280 0.000 0.000 0.540 44 A N 0.944 123.812 122.820 0.081 0.000 2.386 44 A HA 0.211 4.531 4.320 -0.001 0.000 0.246 44 A C 0.324 177.958 177.584 0.083 0.000 1.089 44 A CA -0.491 51.583 52.037 0.063 0.000 0.790 44 A CB 0.294 19.305 19.000 0.020 0.000 1.042 44 A HN 0.356 8.506 8.150 0.000 0.000 0.497 45 K N 0.333 120.774 120.400 0.069 0.000 2.436 45 K HA 0.068 4.387 4.320 -0.001 0.000 0.275 45 K C 0.912 177.542 176.600 0.050 0.000 0.999 45 K CA -0.019 56.308 56.287 0.066 0.000 0.980 45 K CB 0.204 32.737 32.500 0.056 0.000 0.919 45 K HN 0.692 8.942 8.250 0.000 0.000 0.484 46 C N 1.761 121.086 119.300 0.042 0.000 2.413 46 C HA -0.099 4.361 4.460 -0.001 0.000 0.277 46 C C 2.124 177.203 174.990 0.148 0.000 1.265 46 C CA 1.027 60.102 59.018 0.095 0.000 1.752 46 C CB -1.035 26.722 27.740 0.029 0.000 1.998 46 C HN 1.036 9.266 8.230 0.000 0.000 0.489 47 G N 0.145 109.001 108.800 0.094 0.000 3.233 47 G HA2 0.182 4.142 3.960 -0.001 0.000 0.227 47 G HA3 0.182 4.142 3.960 -0.001 0.000 0.227 47 G C 0.437 175.369 174.900 0.054 0.000 1.175 47 G CA 0.056 45.213 45.100 0.094 0.000 0.781 47 G HN 0.470 8.760 8.290 0.000 0.000 0.542 48 S N 0.672 116.393 115.700 0.034 0.000 2.558 48 S HA 0.147 4.617 4.470 -0.001 0.000 0.287 48 S C 0.971 175.572 174.600 0.001 0.000 1.321 48 S CA -0.154 58.054 58.200 0.014 0.000 1.048 48 S CB 0.597 63.798 63.200 0.002 0.000 0.844 48 S HN 0.358 8.668 8.310 0.000 0.000 0.512 49 S N 2.001 117.702 115.700 0.002 0.000 2.546 49 S HA 0.373 4.843 4.470 -0.001 0.000 0.290 49 S C 1.485 176.074 174.600 -0.019 0.000 1.290 49 S CA 0.446 58.644 58.200 -0.004 0.000 1.069 49 S CB 0.302 63.502 63.200 0.001 0.000 0.846 49 S HN 1.194 9.504 8.310 0.000 0.000 0.495 50 G N 1.193 109.977 108.800 -0.026 0.000 2.195 50 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.246 50 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.246 50 G C 0.480 175.331 174.900 -0.081 0.000 0.984 50 G CA 0.119 45.195 45.100 -0.040 0.000 0.633 50 G HN 0.723 9.013 8.290 0.000 0.000 0.525 51 C N -0.989 118.242 119.300 -0.114 0.000 2.796 51 C HA 0.595 5.054 4.460 -0.001 0.000 0.071 51 C C 0.898 175.672 174.990 -0.360 0.000 2.282 51 C CA -0.176 58.682 59.018 -0.268 0.000 1.735 51 C CB -0.207 27.410 27.740 -0.205 0.000 2.728 51 C HN 0.459 8.689 8.230 0.000 0.000 0.361 52 H N 2.141 121.240 119.070 0.047 0.000 2.588 52 H HA 0.167 4.722 4.556 -0.001 0.000 0.223 52 H C -0.403 174.956 175.328 0.052 0.000 1.804 52 H CA 0.180 56.264 56.048 0.059 0.000 1.269 52 H CB -0.602 29.201 29.762 0.069 0.000 1.670 52 H HN 0.650 8.930 8.280 0.000 0.000 0.539 53 D N -0.902 119.546 120.400 0.079 0.000 2.325 53 D HA -0.073 4.567 4.640 -0.001 0.000 0.225 53 D C 0.184 176.523 176.300 0.065 0.000 1.096 53 D CA -0.201 53.837 54.000 0.062 0.000 0.844 53 D CB 0.276 41.092 40.800 0.026 0.000 0.925 53 D HN 0.110 8.480 8.370 0.000 0.000 0.513 54 D N 1.087 121.538 120.400 0.086 0.000 2.428 54 D HA 0.104 4.744 4.640 -0.001 0.000 0.221 54 D C 0.849 177.205 176.300 0.092 0.000 1.123 54 D CA -0.405 53.638 54.000 0.072 0.000 0.869 54 D CB 0.760 41.598 40.800 0.063 0.000 1.032 54 D HN 0.082 8.452 8.370 0.000 0.000 0.506 55 L N 2.826 124.094 121.223 0.075 0.000 2.591 55 L HA 0.048 4.388 4.340 -0.001 0.000 0.228 55 L C 1.725 178.634 176.870 0.065 0.000 1.133 55 L CA 0.504 55.395 54.840 0.086 0.000 0.880 55 L CB -0.065 42.038 42.059 0.074 0.000 1.033 55 L HN 0.422 8.652 8.230 0.000 0.000 0.450 56 T N -4.451 110.126 114.554 0.037 0.000 2.989 56 T HA 0.306 4.656 4.350 -0.001 0.000 0.250 56 T C 0.916 175.594 174.700 -0.036 0.000 0.981 56 T CA 0.269 62.367 62.100 -0.004 0.000 0.980 56 T CB 0.305 69.166 68.868 -0.011 0.000 1.133 56 T HN 0.084 8.324 8.240 0.000 0.000 0.489 57 A N 1.801 124.616 122.820 -0.008 0.000 2.386 57 A HA 0.575 4.894 4.320 -0.001 0.000 0.248 57 A C 1.099 178.668 177.584 -0.025 0.000 1.082 57 A CA -0.451 51.569 52.037 -0.028 0.000 0.789 57 A CB 0.434 19.429 19.000 -0.009 0.000 1.025 57 A HN 0.140 8.290 8.150 0.000 0.000 0.490 58 K N 0.140 120.498 120.400 -0.069 0.000 2.379 58 K HA 0.164 4.484 4.320 -0.001 0.000 0.194 58 K C -0.003 176.702 176.600 0.174 0.000 1.031 58 K CA 0.892 57.165 56.287 -0.023 0.000 1.037 58 K CB 0.203 32.602 32.500 -0.169 0.000 0.824 58 K HN 0.580 8.830 8.250 0.000 0.000 0.516 59 K N -0.477 119.922 120.400 -0.001 0.000 2.480 59 K HA 0.655 4.974 4.320 -0.001 0.000 0.258 59 K C -0.085 176.326 176.600 -0.315 0.000 0.990 59 K CA -0.590 55.544 56.287 -0.255 0.000 0.857 59 K CB 1.846 34.205 32.500 -0.235 0.000 1.384 59 K HN 0.125 8.375 8.250 0.000 0.000 0.446 60 G N 0.675 109.105 108.800 -0.615 0.000 2.650 60 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.686 60 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.686 60 G C 0.158 174.991 174.900 -0.111 0.000 1.205 60 G CA -0.485 44.438 45.100 -0.296 0.000 0.781 60 G HN 0.564 8.854 8.290 0.000 0.000 0.648 61 E N 0.041 120.246 120.200 0.009 0.000 2.268 61 E HA -0.070 4.280 4.350 -0.001 0.000 0.195 61 E C 2.212 178.982 176.600 0.283 0.000 0.995 61 E CA 1.195 57.702 56.400 0.178 0.000 0.836 61 E CB 0.033 29.818 29.700 0.142 0.000 0.763 61 E HN 0.540 8.900 8.360 0.000 0.000 0.491 62 K N 0.510 121.011 120.400 0.169 0.000 2.459 62 K HA 0.047 4.366 4.320 -0.001 0.000 0.193 62 K C 0.729 177.467 176.600 0.230 0.000 1.030 62 K CA -0.033 56.362 56.287 0.180 0.000 1.026 62 K CB 0.391 32.936 32.500 0.075 0.000 0.809 62 K HN -0.127 8.123 8.250 0.000 0.000 0.504 63 S N 1.476 117.303 115.700 0.212 0.000 2.422 63 S HA 0.059 4.529 4.470 -0.001 0.000 0.283 63 S C 1.073 175.817 174.600 0.241 0.000 1.163 63 S CA -0.597 57.729 58.200 0.210 0.000 1.054 63 S CB 0.492 63.808 63.200 0.195 0.000 0.967 63 S HN 0.193 8.503 8.310 0.000 0.000 0.499 64 L N 6.884 128.235 121.223 0.214 0.000 2.042 64 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 64 L C 1.828 178.803 176.870 0.175 0.000 1.076 64 L CA 2.114 57.045 54.840 0.151 0.000 0.749 64 L CB -1.182 40.966 42.059 0.148 0.000 0.893 64 L HN 0.941 9.171 8.230 0.000 0.000 0.432 65 Y N -1.559 118.832 120.300 0.153 0.000 2.165 65 Y HA -0.360 4.190 4.550 0.000 0.000 0.286 65 Y C 2.513 178.587 175.900 0.291 0.000 1.155 65 Y CA 2.229 60.478 58.100 0.248 0.000 1.164 65 Y CB -0.561 37.982 38.460 0.138 0.000 0.978 65 Y HN 0.370 8.650 8.280 0.000 0.000 0.513 66 Y N 0.376 120.817 120.300 0.235 0.000 2.181 66 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 66 Y C 2.527 178.407 175.900 -0.033 0.000 1.146 66 Y CA 2.139 60.306 58.100 0.111 0.000 1.164 66 Y CB -0.733 37.794 38.460 0.111 0.000 0.982 66 Y HN 0.075 8.355 8.280 0.000 0.000 0.515 67 V N -2.951 116.921 119.914 -0.069 0.000 2.970 67 V HA -0.075 4.045 4.120 -0.001 0.000 0.260 67 V C 1.801 177.703 176.094 -0.319 0.000 1.100 67 V CA 1.365 63.501 62.300 -0.273 0.000 1.122 67 V CB -0.967 30.595 31.823 -0.434 0.000 0.721 67 V HN 0.209 8.399 8.190 0.000 0.000 0.483 68 V N 0.912 120.643 119.914 -0.303 0.000 2.426 68 V HA -0.027 4.093 4.120 -0.001 0.000 0.242 68 V C 2.318 178.086 176.094 -0.542 0.000 1.036 68 V CA 2.299 64.322 62.300 -0.462 0.000 1.044 68 V CB -0.674 30.823 31.823 -0.543 0.000 0.688 68 V HN 0.663 8.853 8.190 0.000 0.000 0.462 69 H N -0.614 118.207 119.070 -0.414 0.000 2.750 69 H HA 0.555 5.110 4.556 -0.000 0.000 0.263 69 H C 1.042 176.173 175.328 -0.327 0.000 0.964 69 H CA 0.350 56.158 56.048 -0.400 0.000 1.205 69 H CB 0.045 29.426 29.762 -0.635 0.000 1.454 69 H HN 0.416 8.696 8.280 0.000 0.000 0.503 70 A N 1.409 124.036 122.820 -0.322 0.000 2.498 70 A HA 0.145 4.465 4.320 -0.001 0.000 0.239 70 A C 0.666 178.108 177.584 -0.236 0.000 1.068 70 A CA -0.181 51.636 52.037 -0.365 0.000 0.766 70 A CB 0.225 18.701 19.000 -0.874 0.000 1.003 70 A HN 0.583 8.733 8.150 0.000 0.000 0.497 71 R N 2.627 123.046 120.500 -0.135 0.000 2.468 71 R HA 0.230 4.570 4.340 -0.001 0.000 0.280 71 R C 0.869 177.125 176.300 -0.073 0.000 0.963 71 R CA 0.324 56.370 56.100 -0.091 0.000 1.083 71 R CB 0.419 30.692 30.300 -0.044 0.000 1.200 71 R HN 0.668 8.938 8.270 0.000 0.000 0.541 72 G N 1.011 109.759 108.800 -0.087 0.000 2.537 72 G HA2 0.104 4.064 3.960 -0.001 0.000 0.297 72 G HA3 0.104 4.064 3.960 -0.001 0.000 0.297 72 G C -0.225 174.648 174.900 -0.046 0.000 1.310 72 G CA -0.653 44.426 45.100 -0.033 0.000 1.027 72 G HN 0.088 8.378 8.290 0.000 0.000 0.505 73 E N 0.247 120.440 120.200 -0.013 0.000 2.506 73 E HA 0.077 4.427 4.350 -0.001 0.000 0.210 73 E C 0.694 177.272 176.600 -0.036 0.000 1.325 73 E CA -0.106 56.281 56.400 -0.022 0.000 1.273 73 E CB -0.610 29.086 29.700 -0.006 0.000 1.276 73 E HN 0.264 8.624 8.360 0.000 0.000 0.442 74 L N -0.093 121.093 121.223 -0.062 0.000 2.473 74 L HA 0.057 4.397 4.340 -0.001 0.000 0.265 74 L C 1.498 178.290 176.870 -0.130 0.000 1.243 74 L CA -0.001 54.794 54.840 -0.074 0.000 0.822 74 L CB 0.316 42.304 42.059 -0.119 0.000 1.101 74 L HN 0.090 8.320 8.230 0.000 0.000 0.507 75 K N -0.829 119.452 120.400 -0.197 0.000 2.365 75 K HA 0.097 4.417 4.320 -0.001 0.000 0.197 75 K C 0.039 176.185 176.600 -0.756 0.000 1.042 75 K CA 0.583 56.625 56.287 -0.409 0.000 0.987 75 K CB 0.074 32.312 32.500 -0.436 0.000 0.779 75 K HN 0.450 8.700 8.250 0.000 0.000 0.484 76 H N -1.135 117.847 119.070 -0.146 0.000 2.960 76 H HA 0.202 4.757 4.556 -0.001 0.000 0.338 76 H C -0.675 174.573 175.328 -0.133 0.000 1.261 76 H CA -0.689 55.266 56.048 -0.154 0.000 1.136 76 H CB 1.580 31.195 29.762 -0.243 0.000 1.875 76 H HN -0.254 8.026 8.280 0.000 0.000 0.550 77 T N 1.856 116.422 114.554 0.020 0.000 2.749 77 T HA 0.231 4.581 4.350 -0.001 0.000 0.295 77 T C 0.709 175.341 174.700 -0.114 0.000 0.936 77 T CA -0.522 61.546 62.100 -0.054 0.000 1.060 77 T CB 0.289 69.136 68.868 -0.034 0.000 0.904 77 T HN 0.585 8.825 8.240 0.000 0.000 0.500 78 S N 1.845 117.446 115.700 -0.166 0.000 2.632 78 S HA 0.147 4.617 4.470 -0.001 0.000 0.267 78 S C 1.710 176.149 174.600 -0.268 0.000 1.276 78 S CA -0.820 57.235 58.200 -0.241 0.000 0.998 78 S CB 0.395 63.425 63.200 -0.284 0.000 0.953 78 S HN 0.800 9.110 8.310 0.000 0.000 0.547 79 C N 0.657 119.739 119.300 -0.362 0.000 2.413 79 C HA -0.063 4.397 4.460 -0.001 0.000 0.277 79 C C 2.640 177.346 174.990 -0.474 0.000 1.228 79 C CA 0.207 58.934 59.018 -0.486 0.000 1.731 79 C CB -1.583 25.834 27.740 -0.539 0.000 2.042 79 C HN 0.788 9.018 8.230 0.000 0.000 0.468 80 L N 0.992 122.016 121.223 -0.333 0.000 2.217 80 L HA -0.045 4.295 4.340 -0.001 0.000 0.211 80 L C 2.790 179.602 176.870 -0.097 0.000 1.107 80 L CA 1.894 56.627 54.840 -0.178 0.000 0.783 80 L CB -1.696 40.286 42.059 -0.128 0.000 0.919 80 L HN 0.373 8.603 8.230 0.000 0.000 0.442 81 A N -0.795 121.949 122.820 -0.127 0.000 1.877 81 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 81 A C 2.590 180.158 177.584 -0.027 0.000 1.186 81 A CA 1.826 53.819 52.037 -0.074 0.000 0.620 81 A CB -1.191 17.751 19.000 -0.096 0.000 0.822 81 A HN 0.511 8.661 8.150 0.000 0.000 0.443 82 C N -0.813 118.467 119.300 -0.033 0.000 2.466 82 C HA -0.066 4.394 4.460 -0.001 0.000 0.278 82 C C 2.538 177.617 174.990 0.149 0.000 1.288 82 C CA 1.238 60.284 59.018 0.047 0.000 1.722 82 C CB -1.643 26.132 27.740 0.058 0.000 2.017 82 C HN 0.717 8.947 8.230 0.000 0.000 0.488 83 H N 0.506 119.571 119.070 -0.008 0.000 2.421 83 H HA -0.129 4.427 4.556 -0.001 0.000 0.298 83 H C 2.560 177.884 175.328 -0.007 0.000 1.087 83 H CA 1.505 57.553 56.048 -0.001 0.000 1.330 83 H CB 0.044 29.804 29.762 -0.003 0.000 1.388 83 H HN 0.702 8.982 8.280 0.000 0.000 0.526 84 S N 1.197 116.965 115.700 0.113 0.000 2.382 84 S HA -0.163 4.307 4.470 -0.001 0.000 0.228 84 S C 1.859 176.481 174.600 0.037 0.000 1.027 84 S CA 1.135 59.368 58.200 0.055 0.000 0.991 84 S CB -0.102 63.115 63.200 0.028 0.000 0.823 84 S HN 0.370 8.680 8.310 0.000 0.000 0.469 85 K N 0.725 121.149 120.400 0.039 0.000 2.057 85 K HA 0.071 4.391 4.320 -0.001 0.000 0.206 85 K C 2.149 178.761 176.600 0.021 0.000 1.050 85 K CA 1.222 57.525 56.287 0.026 0.000 0.935 85 K CB -0.488 32.027 32.500 0.025 0.000 0.715 85 K HN 0.257 8.507 8.250 0.000 0.000 0.439 86 V N 0.993 120.924 119.914 0.029 0.000 2.295 86 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 86 V C 2.149 178.231 176.094 -0.020 0.000 1.049 86 V CA 1.511 63.810 62.300 -0.002 0.000 1.024 86 V CB -0.251 31.556 31.823 -0.026 0.000 0.648 86 V HN 0.090 8.280 8.190 0.000 0.000 0.447 87 V N 0.097 120.002 119.914 -0.015 0.000 2.809 87 V HA -0.107 4.012 4.120 -0.001 0.000 0.256 87 V C 2.579 178.668 176.094 -0.008 0.000 1.080 87 V CA 1.323 63.611 62.300 -0.019 0.000 1.102 87 V CB -0.710 31.107 31.823 -0.009 0.000 0.705 87 V HN 0.538 8.728 8.190 0.000 0.000 0.475 88 A N 0.062 122.882 122.820 -0.000 0.000 1.940 88 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 88 A C 2.156 179.737 177.584 -0.004 0.000 1.176 88 A CA 1.976 54.013 52.037 0.000 0.000 0.631 88 A CB -0.310 18.693 19.000 0.004 0.000 0.814 88 A HN 0.621 8.771 8.150 0.000 0.000 0.446 89 E N -0.886 119.311 120.200 -0.006 0.000 2.318 89 E HA 0.023 4.373 4.350 -0.001 0.000 0.193 89 E C 0.059 176.650 176.600 -0.015 0.000 0.998 89 E CA 0.524 56.919 56.400 -0.009 0.000 0.859 89 E CB 0.147 29.842 29.700 -0.008 0.000 0.812 89 E HN 0.425 8.786 8.360 0.000 0.000 0.492 90 K N 0.986 121.373 120.400 -0.021 0.000 2.762 90 K HA 0.172 4.491 4.320 -0.001 0.000 0.180 90 K C -2.332 174.252 176.600 -0.027 0.000 1.067 90 K CA -1.303 54.967 56.287 -0.028 0.000 0.973 90 K CB 1.569 34.045 32.500 -0.040 0.000 1.290 90 K HN -0.105 8.145 8.250 0.000 0.000 0.604 91 P HA -0.200 4.220 4.420 0.000 0.000 0.230 91 P C 0.980 178.270 177.300 -0.017 0.000 1.158 91 P CA 0.929 64.020 63.100 -0.015 0.000 0.769 91 P CB 0.264 31.959 31.700 -0.009 0.000 0.807 92 E N 0.596 120.784 120.200 -0.021 0.000 2.333 92 E HA -0.135 4.215 4.350 -0.001 0.000 0.198 92 E C 1.414 177.998 176.600 -0.028 0.000 1.007 92 E CA 0.914 57.301 56.400 -0.021 0.000 0.845 92 E CB -1.098 28.588 29.700 -0.022 0.000 0.766 92 E HN 0.340 8.700 8.360 0.000 0.000 0.507 93 L N 0.597 121.798 121.223 -0.038 0.000 2.611 93 L HA 0.177 4.517 4.340 -0.001 0.000 0.229 93 L C 2.442 179.286 176.870 -0.044 0.000 1.137 93 L CA -0.083 54.724 54.840 -0.054 0.000 0.901 93 L CB -0.153 41.855 42.059 -0.086 0.000 1.098 93 L HN 0.043 8.273 8.230 0.000 0.000 0.456 94 K N 1.471 121.857 120.400 -0.023 0.000 2.020 94 K HA -0.284 4.036 4.320 -0.001 0.000 0.212 94 K C 2.149 178.752 176.600 0.004 0.000 1.050 94 K CA 1.966 58.249 56.287 -0.007 0.000 0.929 94 K CB 0.123 32.624 32.500 0.002 0.000 0.714 94 K HN 0.018 8.268 8.250 0.000 0.000 0.443 95 K N 0.685 121.088 120.400 0.006 0.000 2.057 95 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 95 K C 1.640 178.253 176.600 0.020 0.000 1.050 95 K CA 1.974 58.273 56.287 0.020 0.000 0.935 95 K CB -0.110 32.400 32.500 0.017 0.000 0.715 95 K HN 0.187 8.437 8.250 0.000 0.000 0.439 96 D N 0.230 120.628 120.400 -0.003 0.000 2.123 96 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 96 D C 1.538 177.830 176.300 -0.012 0.000 0.992 96 D CA 1.250 55.242 54.000 -0.013 0.000 0.833 96 D CB 0.112 40.886 40.800 -0.044 0.000 0.954 96 D HN 0.268 8.638 8.370 0.000 0.000 0.455 97 L N -0.537 120.665 121.223 -0.036 0.000 2.590 97 L HA 0.117 4.457 4.340 -0.001 0.000 0.227 97 L C 1.588 178.549 176.870 0.151 0.000 1.099 97 L CA 0.781 55.596 54.840 -0.040 0.000 0.872 97 L CB 0.313 42.175 42.059 -0.329 0.000 1.088 97 L HN 0.072 8.302 8.230 0.000 0.000 0.479 98 T N -4.752 109.859 114.554 0.095 0.000 3.041 98 T HA 0.191 4.541 4.350 -0.001 0.000 0.276 98 T C 0.908 175.671 174.700 0.105 0.000 0.948 98 T CA 0.128 62.296 62.100 0.113 0.000 0.885 98 T CB 0.308 69.226 68.868 0.084 0.000 1.175 98 T HN 0.075 8.315 8.240 0.000 0.000 0.529 99 G N 0.189 109.046 108.800 0.096 0.000 2.483 99 G HA2 0.375 4.335 3.960 -0.001 0.000 0.248 99 G HA3 0.375 4.335 3.960 -0.001 0.000 0.248 99 G C 0.907 175.899 174.900 0.153 0.000 1.248 99 G CA -0.263 44.897 45.100 0.099 0.000 0.838 99 G HN 0.448 8.738 8.290 0.000 0.000 0.566 100 C N 0.989 120.365 119.300 0.125 0.000 2.514 100 C HA 0.534 4.994 4.460 -0.001 0.000 0.271 100 C C 1.550 176.593 174.990 0.089 0.000 1.399 100 C CA 0.480 59.574 59.018 0.126 0.000 1.765 100 C CB -1.562 26.209 27.740 0.051 0.000 1.893 100 C HN 0.899 9.129 8.230 0.000 0.000 0.531 101 A N -0.462 122.412 122.820 0.090 0.000 2.539 101 A HA 0.652 4.972 4.320 -0.001 0.000 0.296 101 A C 0.196 177.830 177.584 0.083 0.000 1.073 101 A CA -0.464 51.622 52.037 0.081 0.000 0.700 101 A CB 0.556 19.579 19.000 0.039 0.000 1.296 101 A HN 0.350 8.500 8.150 0.000 0.000 0.405 102 K N -0.174 120.276 120.400 0.083 0.000 3.069 102 K HA -0.174 4.145 4.320 -0.001 0.000 0.267 102 K C 0.441 177.078 176.600 0.062 0.000 1.082 102 K CA 1.039 57.363 56.287 0.063 0.000 0.782 102 K CB -1.991 30.534 32.500 0.042 0.000 1.230 102 K HN 1.148 9.398 8.250 0.000 0.000 0.488 103 S N -0.997 114.756 115.700 0.089 0.000 2.758 103 S HA 0.425 4.895 4.470 -0.001 0.000 0.292 103 S C 1.054 175.683 174.600 0.048 0.000 1.131 103 S CA -1.042 57.201 58.200 0.071 0.000 0.997 103 S CB 1.645 64.906 63.200 0.101 0.000 1.111 103 S HN 0.022 8.332 8.310 0.000 0.000 0.552 104 K N -0.052 120.362 120.400 0.024 0.000 2.217 104 K HA 0.060 4.380 4.320 -0.001 0.000 0.202 104 K C 1.929 178.524 176.600 -0.009 0.000 1.051 104 K CA 0.738 57.028 56.287 0.005 0.000 0.952 104 K CB -1.017 31.476 32.500 -0.011 0.000 0.736 104 K HN 0.658 8.908 8.250 0.000 0.000 0.453 105 C N -0.151 119.127 119.300 -0.036 0.000 2.492 105 C HA 0.023 4.483 4.460 -0.001 0.000 0.279 105 C C 1.046 175.874 174.990 -0.270 0.000 1.335 105 C CA 0.027 58.938 59.018 -0.178 0.000 1.734 105 C CB -0.546 27.019 27.740 -0.292 0.000 2.027 105 C HN 0.358 8.588 8.230 0.000 0.000 0.496 106 H N 0.455 119.564 119.070 0.066 0.000 2.418 106 H HA 0.302 4.857 4.556 -0.000 0.000 0.238 106 H C -2.476 172.881 175.328 0.048 0.000 1.403 106 H CA -1.651 54.435 56.048 0.063 0.000 1.419 106 H CB -0.017 29.791 29.762 0.076 0.000 1.463 106 H HN 0.355 8.635 8.280 0.000 0.000 0.515 107 P HA 0.000 4.420 4.420 0.000 0.000 0.216 107 P CA 0.000 63.149 63.100 0.081 0.000 0.800 107 P CB 0.000 31.731 31.700 0.052 0.000 0.726