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 2knf_1_A DATA FIRST_RESID -4 DATA SEQUENCE SNADXcMFGN GKGYRGKRVT TVTGTPcQDW AAQEPHRHSI FTPETNPRAG DATA SEQUENCE LEKNYcRNPD GDVGGPWcYT TNPRKLYDYc DVPQcAA 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 -4 S HA 0.000 4.473 4.470 0.006 0.000 0.327 -4 S C 0.000 174.610 174.600 0.016 0.000 1.055 -4 S CA 0.000 58.206 58.200 0.010 0.000 1.107 -4 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 -3 N N 1.375 120.082 118.700 0.012 0.000 2.521 -3 N HA -0.124 4.622 4.740 0.010 0.000 0.188 -3 N C -0.327 175.193 175.510 0.017 0.000 1.146 -3 N CA 0.567 53.623 53.050 0.010 0.000 0.893 -3 N CB -0.138 38.352 38.487 0.005 0.000 0.975 -3 N HN 0.250 8.634 8.380 0.008 0.000 0.451 -2 A N -2.964 119.875 122.820 0.031 0.000 3.031 -2 A HA -0.285 4.075 4.320 0.067 0.000 0.244 -2 A C -1.210 176.419 177.584 0.074 0.000 1.341 -2 A CA 0.731 52.806 52.037 0.063 0.000 0.943 -2 A CB -1.307 17.741 19.000 0.079 0.000 1.122 -2 A HN 0.375 8.455 8.150 0.022 0.084 0.760 2 M N -0.906 118.480 119.600 -0.357 0.000 2.444 2 M HA 0.526 5.078 4.480 0.120 0.000 0.319 2 M C -1.756 174.333 176.300 -0.351 0.000 1.183 2 M CA -0.482 54.680 55.300 -0.231 0.000 1.032 2 M CB 2.204 34.625 32.600 -0.298 0.000 1.569 2 M HN 0.543 8.597 8.290 -0.394 0.000 0.468 3 F N 0.455 120.442 119.950 0.062 0.000 2.311 3 F HA 0.477 5.180 4.527 0.027 -0.160 0.371 3 F C 1.114 176.936 175.800 0.037 0.000 1.083 3 F CA -0.907 57.119 58.000 0.043 0.000 1.113 3 F CB -0.512 38.518 39.000 0.049 0.000 1.349 3 F HN 0.079 8.606 8.300 0.379 0.000 0.470 4 G N 7.512 116.387 108.800 0.125 0.000 2.609 4 G HA2 -0.500 3.497 3.960 0.060 0.000 0.288 4 G HA3 -0.500 3.529 3.960 0.114 0.000 0.288 4 G C 0.067 175.011 174.900 0.074 0.000 1.211 4 G CA 1.211 46.366 45.100 0.092 0.000 0.963 4 G HN 0.823 9.640 8.290 0.060 -0.492 0.541 5 N N 5.885 124.647 118.700 0.102 0.000 2.409 5 N HA -0.098 4.697 4.740 0.091 0.000 0.179 5 N C 0.251 175.846 175.510 0.143 0.000 1.032 5 N CA 0.673 53.791 53.050 0.114 0.000 0.898 5 N CB 0.841 39.404 38.487 0.127 0.000 0.971 5 N HN 0.004 8.454 8.380 0.116 0.000 0.441 6 G N -2.478 106.425 108.800 0.170 0.000 2.143 6 G HA2 -0.382 3.749 3.960 0.285 0.000 0.175 6 G HA3 -0.382 3.707 3.960 0.216 0.000 0.175 6 G C -0.063 174.994 174.900 0.263 0.000 1.004 6 G CA 0.213 45.459 45.100 0.243 0.000 0.671 6 G HN -0.511 7.851 8.290 0.177 0.035 0.512 7 K N 0.402 120.920 120.400 0.197 0.000 2.057 7 K HA -0.192 4.398 4.320 0.121 -0.198 0.206 7 K C 0.665 177.331 176.600 0.111 0.000 1.050 7 K CA 2.418 58.786 56.287 0.135 0.000 0.935 7 K CB 0.347 32.912 32.500 0.108 0.000 0.715 7 K HN -0.206 8.157 8.250 0.188 0.000 0.439 8 G N -4.980 103.913 108.800 0.156 0.000 3.609 8 G HA2 -0.033 3.951 3.960 0.040 0.000 0.280 8 G HA3 -0.033 3.937 3.960 0.017 0.000 0.280 8 G C -1.359 173.738 174.900 0.328 0.000 1.155 8 G CA -0.939 44.232 45.100 0.118 0.000 0.876 8 G HN -0.029 8.379 8.290 0.196 0.000 0.535 9 Y N 2.065 122.488 120.300 0.204 0.000 2.730 9 Y HA -0.157 4.558 4.550 0.276 0.000 0.354 9 Y C -0.917 175.043 175.900 0.100 0.000 1.139 9 Y CA -1.305 56.903 58.100 0.180 0.000 1.516 9 Y CB -0.659 37.855 38.460 0.090 0.000 1.204 9 Y HN -0.945 7.393 8.280 0.362 0.159 0.520 10 R N 6.855 127.359 120.500 0.006 0.000 3.311 10 R HA 0.245 4.395 4.340 -0.318 0.000 0.332 10 R C -1.199 174.937 176.300 -0.274 0.000 1.317 10 R CA -2.068 53.916 56.100 -0.193 0.000 1.192 10 R CB -0.858 29.419 30.300 -0.038 0.000 1.454 10 R HN -0.542 7.924 8.270 0.326 0.000 0.605 11 G N -1.398 107.034 108.800 -0.614 0.000 2.641 11 G HA2 0.380 4.444 3.960 -0.057 0.000 0.239 11 G HA3 0.380 4.609 3.960 0.292 -0.094 0.239 11 G C -1.228 173.501 174.900 -0.284 0.000 1.402 11 G CA -0.525 44.452 45.100 -0.204 0.000 1.046 11 G HN -0.390 6.904 8.290 -1.535 0.075 0.565 12 K N -4.160 116.229 120.400 -0.018 0.000 2.684 12 K HA 0.238 4.518 4.320 -0.067 0.000 0.189 12 K C -0.454 176.309 176.600 0.271 0.000 1.154 12 K CA -0.873 55.417 56.287 0.004 0.000 1.109 12 K CB 1.275 33.663 32.500 -0.187 0.000 0.826 12 K HN 0.497 9.370 8.250 0.170 -0.520 0.501 13 R N 1.198 121.888 120.500 0.318 0.000 2.537 13 R HA -0.065 4.396 4.340 0.203 0.000 0.280 13 R C -0.417 176.047 176.300 0.273 0.000 1.058 13 R CA 0.332 56.597 56.100 0.274 0.000 1.057 13 R CB 0.712 31.173 30.300 0.269 0.000 0.973 13 R HN -0.129 8.490 8.270 0.412 -0.102 0.438 14 V N -2.904 117.116 119.914 0.178 0.000 2.872 14 V HA 0.599 4.924 4.120 0.119 -0.134 0.367 14 V C -1.032 175.089 176.094 0.045 0.000 1.343 14 V CA -1.567 60.798 62.300 0.109 0.000 1.219 14 V CB -0.331 31.540 31.823 0.080 0.000 1.308 14 V HN 0.265 8.542 8.190 0.145 0.000 0.610 15 T N -1.467 113.122 114.554 0.058 0.000 2.932 15 T HA 0.568 5.089 4.350 0.000 -0.171 0.318 15 T C -0.269 174.454 174.700 0.038 0.000 1.265 15 T CA -1.917 60.200 62.100 0.028 0.000 1.036 15 T CB 3.333 72.220 68.868 0.032 0.000 1.209 15 T HN -0.735 7.563 8.240 0.095 0.000 0.484 16 T N -0.569 113.995 114.554 0.017 0.000 2.715 16 T HA 0.151 4.633 4.350 0.059 -0.096 0.320 16 T C 2.612 177.339 174.700 0.046 0.000 1.046 16 T CA -1.013 61.108 62.100 0.035 0.000 0.983 16 T CB 0.871 69.743 68.868 0.007 0.000 1.183 16 T HN 0.611 8.725 8.240 -0.003 0.124 0.522 17 V N -3.275 116.676 119.914 0.061 0.000 2.913 17 V HA -0.028 4.116 4.120 0.040 0.000 0.260 17 V C 0.469 176.576 176.094 0.022 0.000 1.098 17 V CA 3.023 65.350 62.300 0.044 0.000 1.121 17 V CB -1.153 30.700 31.823 0.049 0.000 0.714 17 V HN 0.436 8.677 8.190 0.085 0.000 0.487 18 T N -4.482 110.082 114.554 0.017 0.000 3.065 18 T HA 0.052 4.405 4.350 0.005 0.000 0.252 18 T C 0.994 175.697 174.700 0.006 0.000 1.099 18 T CA -0.677 61.427 62.100 0.006 0.000 1.063 18 T CB 0.658 69.526 68.868 -0.000 0.000 0.948 18 T HN -0.692 7.497 8.240 0.019 0.062 0.506 19 G N 2.045 110.851 108.800 0.010 0.000 2.141 19 G HA2 -0.297 3.673 3.960 0.016 0.000 0.242 19 G HA3 -0.297 3.668 3.960 0.009 0.000 0.242 19 G C 0.200 175.101 174.900 0.002 0.000 0.982 19 G CA 0.239 45.344 45.100 0.009 0.000 0.662 19 G HN -0.372 7.723 8.290 0.015 0.204 0.527 20 T N 4.251 118.801 114.554 -0.006 0.000 2.752 20 T HA 0.185 4.527 4.350 -0.013 0.000 0.295 20 T C -1.893 172.789 174.700 -0.030 0.000 0.923 20 T CA -0.688 61.401 62.100 -0.019 0.000 1.112 20 T CB 0.095 68.945 68.868 -0.029 0.000 0.884 20 T HN -0.452 7.739 8.240 -0.004 0.046 0.525 21 P HA -0.127 4.502 4.420 -0.029 -0.226 0.260 21 P C -0.448 176.800 177.300 -0.086 0.000 1.172 21 P CA 0.311 63.385 63.100 -0.043 0.000 0.760 21 P CB 0.129 31.808 31.700 -0.036 0.000 0.773 22 c N 3.766 122.302 118.600 -0.106 0.000 2.632 22 c HA 0.136 4.737 4.570 -0.223 -0.165 0.415 22 c C 0.937 174.881 174.090 -0.243 0.000 1.332 22 c CA 0.024 56.230 56.329 -0.206 0.000 1.874 22 c CB -1.005 41.370 42.510 -0.224 0.000 2.596 22 c HN 0.187 8.233 8.230 -0.067 0.144 0.590 23 Q N 4.884 124.507 119.800 -0.295 0.000 2.535 23 Q HA -0.158 4.088 4.340 -0.156 0.000 0.228 23 Q C -0.505 175.296 176.000 -0.333 0.000 1.062 23 Q CA 0.491 56.145 55.803 -0.248 0.000 0.967 23 Q CB 2.286 30.888 28.738 -0.228 0.000 1.273 23 Q HN 0.859 8.806 8.270 -0.318 0.132 0.554 24 D N 1.622 121.921 120.400 -0.168 0.000 2.348 24 D HA -0.034 4.609 4.640 -0.144 -0.089 0.253 24 D C 1.938 178.253 176.300 0.025 0.000 1.161 24 D CA 1.848 55.794 54.000 -0.090 0.000 0.876 24 D CB -0.151 40.651 40.800 0.003 0.000 1.160 24 D HN 0.356 8.669 8.370 -0.094 0.000 0.459 25 W N 6.496 127.877 121.300 0.135 0.000 2.331 25 W HA -0.366 4.637 4.660 0.572 0.000 0.291 25 W C 1.704 178.332 176.519 0.182 0.000 1.214 25 W CA 3.451 60.969 57.345 0.287 0.000 1.228 25 W CB -0.667 28.885 29.460 0.152 0.000 1.135 25 W HN 0.701 8.878 8.180 -0.005 0.000 0.537 26 A N -4.282 118.712 122.820 0.290 0.000 2.067 26 A HA -0.028 4.344 4.320 0.086 0.000 0.217 26 A C -0.517 177.108 177.584 0.068 0.000 1.156 26 A CA 0.450 52.562 52.037 0.125 0.000 0.683 26 A CB -0.373 18.684 19.000 0.096 0.000 0.808 26 A HN -0.455 7.854 8.150 0.301 0.021 0.455 27 A N -2.640 120.256 122.820 0.125 0.000 2.306 27 A HA 0.145 4.491 4.320 0.043 0.000 0.330 27 A C -1.195 176.482 177.584 0.154 0.000 1.146 27 A CA -1.364 50.727 52.037 0.089 0.000 0.827 27 A CB 1.978 21.014 19.000 0.061 0.000 1.178 27 A HN -0.247 7.807 8.150 0.190 0.210 0.490 28 Q N -0.240 119.613 119.800 0.087 0.000 2.286 28 Q HA 0.042 4.669 4.340 0.286 -0.115 0.281 28 Q C -0.772 175.287 176.000 0.098 0.000 0.897 28 Q CA -1.041 54.835 55.803 0.121 0.000 1.023 28 Q CB -0.543 28.211 28.738 0.026 0.000 1.151 28 Q HN 0.313 8.610 8.270 0.046 0.000 0.445 29 E N -1.004 119.256 120.200 0.099 0.000 2.294 29 E HA 0.349 4.744 4.350 0.039 -0.021 0.272 29 E C -2.831 173.821 176.600 0.087 0.000 0.896 29 E CA -3.121 53.316 56.400 0.061 0.000 0.802 29 E CB 2.427 32.148 29.700 0.034 0.000 1.267 29 E HN -0.404 7.950 8.360 0.123 0.080 0.406 30 P HA 0.105 4.516 4.420 -0.014 0.000 0.244 30 P C -2.012 175.194 177.300 -0.156 0.000 1.632 30 P CA -0.423 62.679 63.100 0.004 0.000 0.944 30 P CB -0.422 31.258 31.700 -0.034 0.000 1.569 31 H N 1.202 120.257 119.070 -0.024 0.000 2.970 31 H HA 0.152 4.700 4.556 -0.013 0.000 0.315 31 H C -1.464 173.863 175.328 -0.001 0.000 0.992 31 H CA -1.535 54.490 56.048 -0.038 0.000 1.363 31 H CB 1.422 31.131 29.762 -0.088 0.000 1.532 31 H HN -0.220 8.276 8.280 0.188 -0.103 0.514 32 R N 6.101 126.648 120.500 0.078 0.000 2.370 32 R HA -0.098 4.306 4.340 0.106 -0.001 0.309 32 R C -1.399 174.967 176.300 0.109 0.000 1.059 32 R CA -0.272 55.877 56.100 0.081 0.000 0.981 32 R CB -0.187 30.127 30.300 0.023 0.000 0.972 32 R HN 0.341 8.621 8.270 0.016 0.000 0.437 33 H N 1.584 120.582 119.070 -0.120 0.000 3.059 33 H HA 0.208 4.709 4.556 -0.093 0.000 0.302 33 H C -0.421 174.866 175.328 -0.069 0.000 1.264 33 H CA -1.398 54.556 56.048 -0.156 0.000 1.615 33 H CB 1.237 30.698 29.762 -0.501 0.000 1.795 33 H HN -0.079 8.396 8.280 0.035 -0.174 0.556 34 S N 5.044 120.654 115.700 -0.149 0.000 2.906 34 S HA 0.038 4.376 4.470 -0.220 0.000 0.234 34 S C -0.481 174.040 174.600 -0.131 0.000 0.973 34 S CA 0.868 58.974 58.200 -0.158 0.000 1.036 34 S CB -0.622 62.526 63.200 -0.087 0.000 0.798 34 S HN 0.347 8.621 8.310 -0.061 0.000 0.498 35 I N -6.269 114.240 120.570 -0.102 0.000 2.894 35 I HA 0.256 4.304 4.170 -0.202 0.000 0.302 35 I C -1.758 174.480 176.117 0.202 0.000 1.188 35 I CA -1.025 60.211 61.300 -0.107 0.000 1.014 35 I CB 3.062 40.964 38.000 -0.163 0.000 1.242 35 I HN -1.096 6.872 8.210 -0.146 0.154 0.430 36 F N -2.962 117.189 119.950 0.336 0.000 3.027 36 F HA -0.390 4.547 4.527 0.255 -0.257 0.276 36 F C -0.990 175.077 175.800 0.445 0.000 0.967 36 F CA 0.909 59.169 58.000 0.433 0.000 0.929 36 F CB -3.051 36.402 39.000 0.756 0.000 0.873 36 F HN 0.294 8.341 8.300 -0.567 -0.087 0.787 37 T N -5.540 109.177 114.554 0.272 0.000 2.897 37 T HA 0.518 5.148 4.350 0.375 -0.055 0.278 37 T C -1.158 173.601 174.700 0.098 0.000 0.981 37 T CA -3.257 58.961 62.100 0.197 0.000 0.973 37 T CB 1.232 70.110 68.868 0.017 0.000 1.092 37 T HN -0.153 8.140 8.240 0.121 0.020 0.543 38 P HA -0.100 4.286 4.420 -0.056 0.000 0.225 38 P C -0.225 177.069 177.300 -0.010 0.000 1.148 38 P CA 2.093 65.191 63.100 -0.003 0.000 0.779 38 P CB 0.142 31.852 31.700 0.016 0.000 0.780 39 E N -4.095 116.103 120.200 -0.003 0.000 2.389 39 E HA -0.006 4.334 4.350 -0.016 0.000 0.199 39 E C 1.257 177.842 176.600 -0.025 0.000 0.978 39 E CA 1.143 57.533 56.400 -0.015 0.000 0.912 39 E CB 0.645 30.335 29.700 -0.017 0.000 0.907 39 E HN -0.300 7.990 8.360 0.010 0.076 0.494 40 T N -4.540 109.997 114.554 -0.028 0.000 3.037 40 T HA 0.003 4.323 4.350 -0.050 0.000 0.251 40 T C 0.386 175.060 174.700 -0.042 0.000 1.079 40 T CA 0.635 62.706 62.100 -0.050 0.000 1.067 40 T CB 0.865 69.682 68.868 -0.085 0.000 0.948 40 T HN -0.073 8.053 8.240 -0.014 0.105 0.496 41 N N 1.373 120.062 118.700 -0.017 0.000 2.672 41 N HA 0.431 5.169 4.740 -0.002 0.000 0.295 41 N C -2.704 172.790 175.510 -0.028 0.000 1.924 41 N CA -1.618 51.430 53.050 -0.004 0.000 0.851 41 N CB 0.558 39.077 38.487 0.052 0.000 1.281 41 N HN -0.664 7.668 8.380 -0.012 0.041 0.494 42 P HA 0.211 4.673 4.420 -0.045 -0.069 0.269 42 P C -0.972 176.307 177.300 -0.035 0.000 1.601 42 P CA 0.366 63.445 63.100 -0.035 0.000 0.831 42 P CB -1.139 30.546 31.700 -0.026 0.000 1.688 43 R N -4.352 116.127 120.500 -0.036 0.000 2.544 43 R HA 0.191 4.511 4.340 -0.033 0.000 0.303 43 R C -0.035 176.240 176.300 -0.042 0.000 0.939 43 R CA 0.121 56.203 56.100 -0.030 0.000 1.102 43 R CB 0.452 30.746 30.300 -0.010 0.000 1.440 43 R HN 0.166 8.269 8.270 -0.036 0.146 0.532 44 A N 0.056 122.835 122.820 -0.068 0.000 2.503 44 A HA 0.416 4.698 4.320 -0.064 0.000 0.263 44 A C -0.427 177.051 177.584 -0.177 0.000 1.258 44 A CA -1.004 50.973 52.037 -0.100 0.000 0.936 44 A CB 1.039 19.981 19.000 -0.097 0.000 1.070 44 A HN -0.459 7.647 8.150 -0.073 0.000 0.522 45 G N -1.239 107.468 108.800 -0.154 0.000 2.295 45 G HA2 -0.395 3.492 3.960 -0.122 0.000 0.287 45 G HA3 -0.395 3.473 3.960 -0.153 0.000 0.287 45 G C -1.028 173.725 174.900 -0.245 0.000 1.055 45 G CA 0.706 45.707 45.100 -0.164 0.000 0.922 45 G HN 0.085 8.237 8.290 -0.116 0.068 0.503 46 L N -0.936 120.100 121.223 -0.313 0.000 2.325 46 L HA -0.085 3.829 4.340 -0.709 0.000 0.284 46 L C -0.367 176.379 176.870 -0.208 0.000 1.089 46 L CA 0.434 54.968 54.840 -0.510 0.000 0.836 46 L CB -0.508 41.147 42.059 -0.675 0.000 1.184 46 L HN -0.308 7.772 8.230 -0.249 0.000 0.444 47 E N 3.005 123.171 120.200 -0.057 0.000 2.210 47 E HA 0.260 4.669 4.350 0.098 0.000 0.266 47 E C -0.157 176.573 176.600 0.218 0.000 0.883 47 E CA -1.445 55.050 56.400 0.158 0.000 0.761 47 E CB 1.821 31.673 29.700 0.253 0.000 1.156 47 E HN -0.120 8.188 8.360 -0.087 0.000 0.412 48 K N 0.908 121.375 120.400 0.113 0.000 2.554 48 K HA -0.481 3.839 4.320 0.000 0.000 0.167 48 K C -0.814 175.815 176.600 0.050 0.000 0.814 48 K CA 2.952 59.202 56.287 -0.061 0.000 0.416 48 K CB -1.450 30.778 32.500 -0.454 0.000 0.752 48 K HN 0.743 9.066 8.250 0.122 0.000 0.770 49 N N -1.508 117.050 118.700 -0.238 0.000 2.167 49 N HA 0.066 4.748 4.740 -0.236 -0.083 0.234 49 N C -0.858 174.673 175.510 0.034 0.000 1.312 49 N CA -0.645 52.308 53.050 -0.160 0.000 0.861 49 N CB 0.924 39.260 38.487 -0.252 0.000 1.217 49 N HN -0.103 7.824 8.380 -0.755 0.000 0.504 50 Y N 0.187 120.691 120.300 0.339 0.000 2.526 50 Y HA 0.037 4.862 4.550 0.169 -0.174 0.330 50 Y C 1.576 177.701 175.900 0.374 0.000 1.156 50 Y CA 0.655 58.892 58.100 0.228 0.000 1.419 50 Y CB -1.250 37.242 38.460 0.053 0.000 1.250 50 Y HN -0.445 7.675 8.280 -0.266 0.000 0.540 51 c N 5.392 124.273 118.600 0.469 0.000 2.641 51 c HA -0.205 4.754 4.570 0.649 0.000 0.412 51 c C -0.525 173.778 174.090 0.356 0.000 1.312 51 c CA 1.902 58.553 56.329 0.537 0.000 1.838 51 c CB -1.460 41.364 42.510 0.524 0.000 2.682 51 c HN 0.861 9.225 8.230 0.420 0.118 0.627 52 R N -2.551 118.073 120.500 0.208 0.000 2.752 52 R HA 0.275 4.620 4.340 0.008 0.000 0.271 52 R C -1.859 174.280 176.300 -0.268 0.000 1.026 52 R CA -2.580 53.403 56.100 -0.195 0.000 0.901 52 R CB 4.641 34.453 30.300 -0.812 0.000 1.243 52 R HN 0.468 8.932 8.270 0.322 0.000 0.463 53 N N 0.689 119.327 118.700 -0.103 0.000 2.841 53 N HA 0.545 5.297 4.740 0.020 0.000 0.257 53 N C -1.614 173.970 175.510 0.124 0.000 1.396 53 N CA -2.915 50.190 53.050 0.091 0.000 0.823 53 N CB 0.864 39.520 38.487 0.282 0.000 1.162 53 N HN -0.059 8.299 8.380 -0.036 0.000 0.503 54 P HA -0.170 4.297 4.420 0.077 0.000 0.216 54 P C -0.009 177.475 177.300 0.307 0.000 1.150 54 P CA 2.160 65.373 63.100 0.188 0.000 0.837 54 P CB 0.441 32.370 31.700 0.381 0.000 0.786 55 D N -5.237 115.395 120.400 0.386 0.000 2.346 55 D HA 0.053 4.851 4.640 0.263 0.000 0.206 55 D C 0.219 176.630 176.300 0.184 0.000 1.001 55 D CA -0.066 54.089 54.000 0.259 0.000 0.871 55 D CB 0.835 41.711 40.800 0.128 0.000 0.943 55 D HN -0.504 8.175 8.370 0.553 0.023 0.518 56 G N -0.198 108.738 108.800 0.227 0.000 2.314 56 G HA2 -0.450 3.662 3.960 0.209 0.000 0.292 56 G HA3 -0.450 3.596 3.960 0.143 0.000 0.292 56 G C -0.779 174.209 174.900 0.146 0.000 1.059 56 G CA 0.255 45.464 45.100 0.181 0.000 0.982 56 G HN -0.565 7.845 8.290 0.312 0.067 0.505 57 D N -1.087 119.405 120.400 0.154 0.000 2.533 57 D HA -0.200 4.475 4.640 0.058 0.000 0.236 57 D C 1.245 177.622 176.300 0.128 0.000 1.137 57 D CA 1.031 55.095 54.000 0.107 0.000 0.867 57 D CB 1.435 42.300 40.800 0.108 0.000 1.170 57 D HN -0.349 8.460 8.370 0.208 -0.314 0.474 58 V N 5.498 125.461 119.914 0.081 0.000 3.541 58 V HA -0.095 4.351 4.120 0.067 -0.286 0.272 58 V C 0.699 176.814 176.094 0.035 0.000 1.215 58 V CA 1.227 63.561 62.300 0.057 0.000 1.176 58 V CB -0.682 31.162 31.823 0.035 0.000 0.854 58 V HN 0.466 8.694 8.190 0.064 0.000 0.496 59 G N -1.345 107.485 108.800 0.050 0.000 2.833 59 G HA2 0.125 4.037 3.960 -0.079 0.000 0.210 59 G HA3 0.125 4.037 3.960 -0.145 -0.040 0.210 59 G C -0.831 174.068 174.900 -0.002 0.000 1.139 59 G CA -0.421 44.651 45.100 -0.047 0.000 0.771 59 G HN 0.025 8.502 8.290 0.113 -0.119 0.535 60 G N -0.169 108.721 108.800 0.151 0.000 2.353 60 G HA2 -0.153 4.004 3.960 0.120 0.000 0.424 60 G HA3 -0.153 3.875 3.960 0.114 0.000 0.424 60 G C -3.448 171.665 174.900 0.356 0.000 1.320 60 G CA -0.589 44.617 45.100 0.177 0.000 0.995 60 G HN -0.586 7.707 8.290 0.195 0.114 0.580 61 P HA 0.079 4.748 4.420 0.415 0.000 0.274 61 P C -1.341 176.226 177.300 0.445 0.000 1.237 61 P CA -0.087 63.217 63.100 0.340 0.000 0.793 61 P CB 1.025 32.834 31.700 0.182 0.000 0.977 62 W N -4.911 116.494 121.300 0.175 0.000 3.179 62 W HA 0.405 5.217 4.660 0.047 -0.124 0.372 62 W C -2.699 173.919 176.519 0.164 0.000 1.137 62 W CA -1.798 55.577 57.345 0.050 0.000 1.100 62 W CB 2.038 31.368 29.460 -0.216 0.000 1.503 62 W HN 0.803 8.891 8.180 0.034 0.112 0.601 63 c N -6.922 111.697 118.600 0.032 0.000 3.253 63 c HA 0.367 4.226 4.570 -1.185 0.000 0.362 63 c C -2.381 171.425 174.090 -0.472 0.000 1.487 63 c CA -1.397 54.592 56.329 -0.566 0.000 1.179 63 c CB 1.725 43.960 42.510 -0.459 0.000 1.660 63 c HN 0.457 8.876 8.230 0.314 0.000 0.438 64 Y N -1.404 118.520 120.300 -0.627 0.000 2.361 64 Y HA 0.452 5.011 4.550 -0.151 -0.100 0.332 64 Y C 0.449 176.082 175.900 -0.445 0.000 1.101 64 Y CA -0.409 57.439 58.100 -0.420 0.000 1.137 64 Y CB 2.434 40.527 38.460 -0.612 0.000 1.207 64 Y HN 0.632 8.304 8.280 -1.014 0.000 0.463 65 T N -0.096 114.289 114.554 -0.281 0.000 2.902 65 T HA 0.474 4.819 4.350 -0.222 -0.128 0.283 65 T C 1.208 175.680 174.700 -0.380 0.000 1.009 65 T CA -2.440 59.485 62.100 -0.292 0.000 1.051 65 T CB 2.300 71.036 68.868 -0.220 0.000 0.999 65 T HN 0.556 8.514 8.240 -0.291 0.108 0.474 66 T N -0.701 113.757 114.554 -0.161 0.000 3.434 66 T HA -0.135 4.264 4.350 0.082 0.000 0.249 66 T C -0.257 174.490 174.700 0.079 0.000 1.050 66 T CA -0.112 61.984 62.100 -0.006 0.000 0.952 66 T CB -0.768 68.099 68.868 -0.001 0.000 1.046 66 T HN 0.288 8.447 8.240 -0.134 0.000 0.590 67 N N 2.829 121.544 118.700 0.025 0.000 2.425 67 N HA 0.347 5.130 4.740 0.072 0.000 0.268 67 N C -1.721 173.923 175.510 0.223 0.000 0.991 67 N CA -3.196 49.899 53.050 0.075 0.000 0.931 67 N CB 2.034 40.517 38.487 -0.006 0.000 1.130 67 N HN -0.467 7.668 8.380 -0.154 0.152 0.493 68 P HA 0.048 4.536 4.420 0.114 0.000 0.239 68 P C -0.176 177.189 177.300 0.108 0.000 1.184 68 P CA 1.080 64.255 63.100 0.125 0.000 0.760 68 P CB 0.123 31.846 31.700 0.038 0.000 0.884 69 R N -3.602 116.956 120.500 0.098 0.000 2.057 69 R HA -0.024 4.342 4.340 0.043 0.000 0.224 69 R C 0.132 176.470 176.300 0.065 0.000 1.136 69 R CA 0.625 56.759 56.100 0.056 0.000 0.968 69 R CB 0.978 31.291 30.300 0.022 0.000 0.863 69 R HN 0.123 8.686 8.270 0.093 -0.237 0.433 70 K N -2.439 117.997 120.400 0.060 0.000 2.426 70 K HA 0.215 4.562 4.320 0.046 0.000 0.251 70 K C -0.738 175.879 176.600 0.028 0.000 0.941 70 K CA -1.601 54.697 56.287 0.017 0.000 0.808 70 K CB 2.465 34.908 32.500 -0.094 0.000 1.265 70 K HN -0.637 7.646 8.250 0.055 0.000 0.432 71 L N 2.256 123.542 121.223 0.104 0.000 2.027 71 L HA -0.081 4.420 4.340 0.268 0.000 0.206 71 L C -0.803 176.183 176.870 0.195 0.000 1.074 71 L CA 2.803 57.781 54.840 0.230 0.000 0.745 71 L CB 0.669 42.976 42.059 0.412 0.000 0.898 71 L HN 0.637 8.923 8.230 0.093 0.000 0.433 72 Y N -9.921 110.349 120.300 -0.049 0.000 2.615 72 Y HA 0.347 4.817 4.550 -0.236 -0.062 0.341 72 Y C -1.834 173.932 175.900 -0.223 0.000 1.089 72 Y CA -2.746 55.218 58.100 -0.227 0.000 1.049 72 Y CB 2.666 40.823 38.460 -0.506 0.000 1.296 72 Y HN -0.770 7.450 8.280 -0.100 0.000 0.470 73 D N -1.640 118.633 120.400 -0.211 0.000 2.768 73 D HA 0.291 4.606 4.640 -0.541 0.000 0.327 73 D C -2.441 173.785 176.300 -0.124 0.000 1.302 73 D CA -1.547 52.287 54.000 -0.277 0.000 0.897 73 D CB 4.394 45.114 40.800 -0.132 0.000 1.420 73 D HN 0.004 8.374 8.370 -0.000 0.000 0.494 74 Y N -2.854 117.491 120.300 0.074 0.000 2.403 74 Y HA 0.107 4.913 4.550 0.280 -0.088 0.323 74 Y C -0.059 175.895 175.900 0.090 0.000 1.226 74 Y CA 0.083 58.269 58.100 0.142 0.000 1.235 74 Y CB 1.966 40.477 38.460 0.084 0.000 1.248 74 Y HN -0.041 8.379 8.280 0.234 0.000 0.489 75 c N -1.625 117.132 118.600 0.262 0.000 2.354 75 c HA 0.236 4.866 4.570 0.119 0.011 0.381 75 c C 0.012 174.157 174.090 0.092 0.000 1.240 75 c CA -1.445 54.973 56.329 0.149 0.000 2.089 75 c CB 1.767 44.370 42.510 0.154 0.000 2.234 75 c HN 0.436 8.757 8.230 0.328 0.105 0.544 76 D N 0.501 120.929 120.400 0.046 0.000 2.551 76 D HA 0.242 4.877 4.640 -0.008 0.000 0.294 76 D C -1.964 174.315 176.300 -0.034 0.000 1.201 76 D CA -0.216 53.785 54.000 0.002 0.000 0.941 76 D CB 0.713 41.518 40.800 0.008 0.000 0.995 76 D HN 0.345 8.750 8.370 0.058 0.000 0.502 77 V N 1.283 121.130 119.914 -0.112 0.000 2.435 77 V HA 0.289 4.349 4.120 -0.099 0.000 0.290 77 V C -2.229 173.737 176.094 -0.213 0.000 1.030 77 V CA -4.668 57.516 62.300 -0.195 0.000 0.881 77 V CB 2.748 34.293 31.823 -0.462 0.000 0.983 77 V HN -0.540 7.575 8.190 -0.125 0.000 0.445 78 P HA 0.025 4.376 4.420 -0.114 0.000 0.268 78 P C -1.669 175.517 177.300 -0.190 0.000 1.208 78 P CA -0.474 62.544 63.100 -0.137 0.000 0.777 78 P CB 1.209 32.851 31.700 -0.096 0.000 0.875 79 Q N 0.945 120.648 119.800 -0.162 0.000 2.307 79 Q HA -0.109 4.222 4.340 -0.225 -0.126 0.261 79 Q C 0.027 175.889 176.000 -0.231 0.000 1.051 79 Q CA 0.650 56.341 55.803 -0.187 0.000 0.911 79 Q CB -0.908 27.759 28.738 -0.119 0.000 1.227 79 Q HN 0.275 8.471 8.270 -0.124 0.000 0.418 80 c N 7.043 125.401 118.600 -0.403 0.000 2.486 80 c HA -0.196 4.191 4.570 -0.306 0.000 0.279 80 c C 1.032 174.894 174.090 -0.381 0.000 1.302 80 c CA 0.813 56.838 56.329 -0.507 0.000 1.720 80 c CB -0.402 41.498 42.510 -1.017 0.000 2.030 80 c HN 0.988 8.876 8.230 -0.480 0.054 0.490 81 A N 0.478 123.084 122.820 -0.357 0.000 3.074 81 A HA 0.081 4.450 4.320 0.082 0.000 0.251 81 A C -1.906 175.670 177.584 -0.012 0.000 1.695 81 A CA -0.326 51.707 52.037 -0.007 0.000 1.343 81 A CB -1.550 17.586 19.000 0.227 0.000 1.078 81 A HN -0.563 7.418 8.150 -0.494 -0.128 0.644 82 A N 0.000 122.796 122.820 -0.040 0.000 2.254 82 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 82 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 82 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 82 A HN 0.000 8.031 8.150 -0.062 0.082 0.486