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 2kt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGPEGFQYR ALYPFRRERP EDLELLPGDV LVVSRAALQA LGVAEGGERC DATA SEQUENCE PQSVGWMPGL NERTRQRGDF PGTYVEFLGP LE 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 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 A N 1.324 124.131 122.820 -0.021 0.000 1.903 2 A HA 0.072 4.384 4.320 -0.015 0.000 0.213 2 A C 0.280 177.850 177.584 -0.022 0.000 1.185 2 A CA 0.679 52.705 52.037 -0.019 0.000 0.628 2 A CB 0.249 19.238 19.000 -0.019 0.000 0.830 2 A HN 0.177 8.312 8.150 -0.024 0.000 0.446 3 G N -2.590 106.190 108.800 -0.033 0.000 2.320 3 G HA2 -0.036 3.902 3.960 -0.036 0.000 0.297 3 G HA3 -0.036 3.903 3.960 -0.034 0.000 0.297 3 G C -3.347 171.510 174.900 -0.070 0.000 1.344 3 G CA -0.295 44.780 45.100 -0.041 0.000 0.851 3 G HN -0.558 7.710 8.290 -0.037 0.000 0.567 4 P HA 0.564 5.091 4.420 -0.191 -0.222 0.284 4 P C -1.029 176.163 177.300 -0.181 0.000 1.343 4 P CA -1.070 61.920 63.100 -0.184 0.000 0.826 4 P CB 0.244 31.795 31.700 -0.249 0.000 0.956 5 E N 3.083 123.188 120.200 -0.157 0.000 2.274 5 E HA -0.144 4.162 4.350 -0.073 0.000 0.194 5 E C 0.033 176.560 176.600 -0.120 0.000 0.996 5 E CA 1.059 57.395 56.400 -0.106 0.000 0.840 5 E CB 0.983 30.640 29.700 -0.072 0.000 0.772 5 E HN 0.631 8.899 8.360 -0.152 0.000 0.491 6 G N -4.571 104.083 108.800 -0.243 0.000 2.450 6 G HA2 0.387 4.337 3.960 -0.121 0.000 0.273 6 G HA3 0.387 4.453 3.960 -0.061 -0.143 0.273 6 G C -2.670 171.912 174.900 -0.530 0.000 1.221 6 G CA 0.419 45.389 45.100 -0.217 0.000 0.900 6 G HN -0.916 7.147 8.290 -0.322 0.034 0.483 7 F N -2.379 117.569 119.950 -0.003 0.000 2.626 7 F HA 0.614 5.210 4.527 -0.119 -0.140 0.311 7 F C -2.071 173.587 175.800 -0.237 0.000 1.088 7 F CA -0.819 57.117 58.000 -0.107 0.000 0.949 7 F CB 5.452 44.437 39.000 -0.024 0.000 1.322 7 F HN 0.614 9.008 8.300 0.156 0.000 0.461 8 Q N -1.708 117.955 119.800 -0.227 0.000 2.333 8 Q HA 0.678 5.090 4.340 -0.113 -0.140 0.267 8 Q C -1.088 174.642 176.000 -0.450 0.000 1.012 8 Q CA -1.268 54.377 55.803 -0.264 0.000 0.824 8 Q CB 3.699 32.319 28.738 -0.197 0.000 1.290 8 Q HN 0.728 8.832 8.270 -0.276 0.000 0.449 9 Y N 1.322 121.656 120.300 0.057 0.000 2.631 9 Y HA 0.733 5.457 4.550 0.082 -0.126 0.328 9 Y C -0.521 175.367 175.900 -0.019 0.000 1.118 9 Y CA -2.078 56.068 58.100 0.075 0.000 1.206 9 Y CB 4.000 42.586 38.460 0.210 0.000 1.337 9 Y HN 0.785 9.127 8.280 0.103 0.000 0.515 10 R N -0.293 120.312 120.500 0.175 0.000 2.510 10 R HA 0.557 5.052 4.340 0.013 -0.147 0.287 10 R C -2.186 174.154 176.300 0.065 0.000 1.084 10 R CA -0.967 55.168 56.100 0.059 0.000 0.934 10 R CB 4.239 34.553 30.300 0.022 0.000 1.201 10 R HN 0.403 8.839 8.270 0.276 0.000 0.431 11 A N 6.676 129.512 122.820 0.028 0.000 2.492 11 A HA 0.066 4.465 4.320 0.131 0.000 0.254 11 A C -1.271 176.328 177.584 0.025 0.000 1.091 11 A CA 0.294 52.372 52.037 0.067 0.000 0.768 11 A CB 0.688 19.722 19.000 0.057 0.000 1.028 11 A HN 0.770 8.913 8.150 -0.010 0.000 0.498 12 L N 3.800 125.028 121.223 0.009 0.000 2.298 12 L HA 0.082 4.296 4.340 -0.210 0.000 0.209 12 L C 0.202 176.811 176.870 -0.435 0.000 1.084 12 L CA 1.090 55.772 54.840 -0.264 0.000 0.816 12 L CB 0.721 42.528 42.059 -0.421 0.000 0.967 12 L HN 0.716 9.022 8.230 0.127 0.000 0.460 13 Y N -3.890 116.523 120.300 0.189 0.000 2.462 13 Y HA 0.303 4.891 4.550 0.064 0.000 0.346 13 Y C -2.308 173.654 175.900 0.104 0.000 0.976 13 Y CA -3.373 54.817 58.100 0.150 0.000 1.044 13 Y CB 1.485 40.125 38.460 0.299 0.000 1.230 13 Y HN -0.750 7.689 8.280 0.265 0.000 0.455 14 P HA 0.283 5.012 4.420 0.029 -0.290 0.281 14 P C -1.588 175.502 177.300 -0.350 0.000 1.286 14 P CA -0.571 62.483 63.100 -0.076 0.000 0.772 14 P CB 0.249 31.882 31.700 -0.112 0.000 0.862 15 F N 4.754 124.658 119.950 -0.077 0.000 2.557 15 F HA 0.188 4.651 4.527 -0.107 0.000 0.316 15 F C -0.984 174.797 175.800 -0.032 0.000 1.141 15 F CA -0.968 56.968 58.000 -0.107 0.000 0.922 15 F CB 4.252 43.108 39.000 -0.239 0.000 1.194 15 F HN 0.645 9.046 8.300 0.168 0.000 0.443 16 R N 2.791 123.356 120.500 0.108 0.000 2.594 16 R HA 0.079 4.591 4.340 0.067 -0.132 0.272 16 R C -0.260 176.107 176.300 0.110 0.000 1.074 16 R CA -0.418 55.730 56.100 0.081 0.000 1.105 16 R CB 0.976 31.299 30.300 0.039 0.000 1.008 16 R HN 0.400 8.706 8.270 0.058 0.000 0.472 17 R N 4.782 125.334 120.500 0.087 0.000 2.473 17 R HA -0.300 4.323 4.340 0.104 -0.220 0.315 17 R C 0.752 177.093 176.300 0.068 0.000 0.972 17 R CA 1.336 57.486 56.100 0.083 0.000 1.047 17 R CB -0.397 29.941 30.300 0.064 0.000 0.932 17 R HN -0.096 8.514 8.270 0.072 -0.297 0.411 18 E N 5.186 125.430 120.200 0.074 0.000 2.072 18 E HA -0.340 4.044 4.350 0.058 0.000 0.191 18 E C -0.552 176.067 176.600 0.032 0.000 0.985 18 E CA 2.419 58.853 56.400 0.056 0.000 0.801 18 E CB 0.318 30.053 29.700 0.059 0.000 0.750 18 E HN 0.002 8.685 8.360 0.091 -0.268 0.452 19 R N -5.081 115.434 120.500 0.024 0.000 2.803 19 R HA 0.441 4.785 4.340 0.007 0.000 0.276 19 R C -1.427 174.881 176.300 0.013 0.000 0.978 19 R CA -3.348 52.756 56.100 0.008 0.000 0.939 19 R CB -0.770 29.521 30.300 -0.015 0.000 1.179 19 R HN -0.543 7.747 8.270 0.033 0.000 0.472 20 P HA -0.233 4.197 4.420 0.016 0.000 0.218 20 P C -0.142 177.164 177.300 0.011 0.000 1.146 20 P CA 2.335 65.441 63.100 0.010 0.000 0.813 20 P CB 0.224 31.927 31.700 0.005 0.000 0.778 21 E N -7.690 112.510 120.200 -0.001 0.000 2.465 21 E HA -0.104 4.250 4.350 0.007 0.000 0.191 21 E C -1.094 175.507 176.600 0.003 0.000 1.053 21 E CA -0.749 55.648 56.400 -0.004 0.000 0.869 21 E CB -0.902 28.781 29.700 -0.028 0.000 0.977 21 E HN 0.209 8.537 8.360 -0.009 0.027 0.483 22 D N 0.378 120.789 120.400 0.018 0.000 2.253 22 D HA 0.155 4.816 4.640 0.035 0.000 0.249 22 D C -0.674 175.678 176.300 0.088 0.000 1.049 22 D CA -0.046 53.982 54.000 0.046 0.000 0.929 22 D CB 1.968 42.797 40.800 0.047 0.000 1.176 22 D HN -0.448 7.721 8.370 0.017 0.211 0.437 23 L N 2.465 123.773 121.223 0.142 0.000 2.307 23 L HA 0.366 4.779 4.340 0.121 0.000 0.284 23 L C -1.083 175.889 176.870 0.172 0.000 1.023 23 L CA -1.276 53.664 54.840 0.167 0.000 0.810 23 L CB 3.192 45.401 42.059 0.250 0.000 1.231 23 L HN -0.086 8.242 8.230 0.163 0.000 0.423 24 E N 4.691 124.962 120.200 0.118 0.000 2.343 24 E HA 0.118 4.552 4.350 0.140 0.000 0.269 24 E C -0.964 175.696 176.600 0.101 0.000 1.047 24 E CA -0.274 56.193 56.400 0.112 0.000 0.874 24 E CB 1.229 30.973 29.700 0.075 0.000 1.033 24 E HN 0.103 8.520 8.360 0.094 0.000 0.409 25 L N 4.772 126.076 121.223 0.136 0.000 2.333 25 L HA 0.311 4.690 4.340 0.065 0.000 0.280 25 L C -1.951 174.980 176.870 0.102 0.000 1.004 25 L CA -0.914 54.002 54.840 0.128 0.000 0.820 25 L CB 2.001 44.198 42.059 0.230 0.000 1.247 25 L HN 0.111 8.441 8.230 0.166 0.000 0.416 26 L N 2.248 123.502 121.223 0.053 0.000 2.362 26 L HA 0.549 4.907 4.340 0.029 0.000 0.271 26 L C -2.195 174.683 176.870 0.013 0.000 1.002 26 L CA -4.121 50.735 54.840 0.027 0.000 0.818 26 L CB 1.686 43.748 42.059 0.006 0.000 1.298 26 L HN 0.443 8.692 8.230 0.032 0.000 0.420 27 P HA -0.052 4.496 4.420 -0.055 -0.161 0.265 27 P C 0.453 177.731 177.300 -0.037 0.000 1.222 27 P CA 0.138 63.216 63.100 -0.038 0.000 0.767 27 P CB -0.053 31.617 31.700 -0.050 0.000 0.801 28 G N 6.719 115.495 108.800 -0.041 0.000 2.213 28 G HA2 -0.416 3.522 3.960 -0.037 0.000 0.236 28 G HA3 -0.416 3.525 3.960 -0.033 0.000 0.236 28 G C -0.818 174.066 174.900 -0.027 0.000 0.991 28 G CA -0.074 45.005 45.100 -0.034 0.000 0.629 28 G HN 0.902 9.163 8.290 -0.048 0.000 0.517 29 D N 0.890 121.276 120.400 -0.023 0.000 2.302 29 D HA 0.145 4.770 4.640 -0.026 0.000 0.248 29 D C -1.162 175.117 176.300 -0.034 0.000 1.094 29 D CA -0.285 53.699 54.000 -0.026 0.000 0.897 29 D CB 1.565 42.351 40.800 -0.024 0.000 1.200 29 D HN -0.458 7.827 8.370 -0.020 0.073 0.429 30 V N 2.833 122.725 119.914 -0.038 0.000 2.539 30 V HA 0.218 4.442 4.120 -0.034 -0.124 0.292 30 V C -0.936 175.123 176.094 -0.058 0.000 1.045 30 V CA -0.672 61.603 62.300 -0.041 0.000 0.945 30 V CB 1.156 32.955 31.823 -0.039 0.000 0.993 30 V HN 0.097 8.266 8.190 -0.034 0.000 0.464 31 L N 5.609 126.793 121.223 -0.065 0.000 2.325 31 L HA 0.586 5.061 4.340 -0.089 -0.188 0.281 31 L C -0.849 176.040 176.870 0.032 0.000 1.004 31 L CA -0.925 53.859 54.840 -0.095 0.000 0.823 31 L CB 2.094 43.924 42.059 -0.382 0.000 1.236 31 L HN 0.849 8.945 8.230 -0.033 0.114 0.415 32 V N 5.118 125.061 119.914 0.049 0.000 2.406 32 V HA 0.103 4.260 4.120 0.062 0.000 0.272 32 V C -1.181 175.014 176.094 0.168 0.000 1.043 32 V CA -0.686 61.662 62.300 0.080 0.000 0.915 32 V CB 0.070 31.916 31.823 0.039 0.000 0.988 32 V HN 0.779 8.984 8.190 0.024 0.000 0.466 33 V N 8.021 128.067 119.914 0.220 0.000 2.656 33 V HA 0.363 4.638 4.120 0.258 0.000 0.307 33 V C -1.315 174.904 176.094 0.208 0.000 1.051 33 V CA -1.455 61.017 62.300 0.287 0.000 0.893 33 V CB 3.558 35.682 31.823 0.501 0.000 0.999 33 V HN 0.470 8.765 8.190 0.175 0.000 0.426 34 S N 3.503 119.307 115.700 0.173 0.000 2.646 34 S HA 0.218 4.735 4.470 0.079 0.000 0.276 34 S C 1.106 175.801 174.600 0.158 0.000 1.222 34 S CA -1.732 56.540 58.200 0.120 0.000 1.014 34 S CB 1.207 64.457 63.200 0.083 0.000 0.991 34 S HN 0.387 8.803 8.310 0.177 0.000 0.533 35 R N 3.362 123.933 120.500 0.117 0.000 2.091 35 R HA -0.358 4.132 4.340 0.250 0.000 0.238 35 R C 1.905 178.282 176.300 0.129 0.000 1.136 35 R CA 2.971 59.161 56.100 0.150 0.000 0.959 35 R CB -0.484 29.867 30.300 0.085 0.000 0.856 35 R HN 0.330 8.635 8.270 0.057 0.000 0.437 36 A N -1.540 121.336 122.820 0.093 0.000 1.892 36 A HA -0.265 4.096 4.320 0.068 0.000 0.218 36 A C 1.878 179.514 177.584 0.086 0.000 1.188 36 A CA 2.988 55.071 52.037 0.077 0.000 0.631 36 A CB -1.065 17.971 19.000 0.060 0.000 0.822 36 A HN -0.440 7.746 8.150 0.079 0.011 0.447 37 A N -1.287 121.596 122.820 0.105 0.000 1.858 37 A HA -0.274 4.097 4.320 0.085 0.000 0.216 37 A C 2.286 179.933 177.584 0.105 0.000 1.190 37 A CA 2.781 54.882 52.037 0.107 0.000 0.617 37 A CB -0.911 18.170 19.000 0.134 0.000 0.827 37 A HN -0.611 7.607 8.150 0.114 0.000 0.443 38 L N -3.073 118.235 121.223 0.141 0.000 2.046 38 L HA -0.450 3.947 4.340 0.095 0.000 0.208 38 L C 2.753 179.672 176.870 0.082 0.000 1.077 38 L CA 2.763 57.677 54.840 0.123 0.000 0.747 38 L CB -0.493 41.677 42.059 0.185 0.000 0.896 38 L HN -0.708 7.627 8.230 0.176 0.000 0.432 39 Q N -2.182 117.672 119.800 0.090 0.000 2.119 39 Q HA -0.317 4.056 4.340 0.055 0.000 0.201 39 Q C 2.787 178.816 176.000 0.047 0.000 0.972 39 Q CA 2.051 57.892 55.803 0.064 0.000 0.847 39 Q CB -0.651 28.128 28.738 0.067 0.000 0.903 39 Q HN 0.104 8.441 8.270 0.111 0.000 0.433 40 A N -0.759 122.092 122.820 0.051 0.000 1.972 40 A HA -0.178 4.164 4.320 0.036 0.000 0.219 40 A C 1.743 179.349 177.584 0.036 0.000 1.169 40 A CA 2.364 54.426 52.037 0.042 0.000 0.635 40 A CB -0.574 18.454 19.000 0.046 0.000 0.810 40 A HN -0.206 7.905 8.150 0.063 0.077 0.446 41 L N -4.439 116.806 121.223 0.036 0.000 2.291 41 L HA -0.093 4.266 4.340 0.031 0.000 0.214 41 L C 0.486 177.359 176.870 0.006 0.000 1.120 41 L CA 0.544 55.397 54.840 0.022 0.000 0.799 41 L CB 0.187 42.251 42.059 0.009 0.000 0.925 41 L HN -0.297 7.845 8.230 0.044 0.115 0.446 42 G N -2.109 106.696 108.800 0.009 0.000 2.255 42 G HA2 -0.347 3.617 3.960 0.007 0.000 0.239 42 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.239 42 G C -0.326 174.564 174.900 -0.015 0.000 1.083 42 G CA -0.098 45.002 45.100 -0.000 0.000 0.826 42 G HN -0.629 7.502 8.290 0.021 0.172 0.493 43 V N 0.635 120.541 119.914 -0.013 0.000 2.498 43 V HA -0.064 4.025 4.120 -0.052 0.000 0.279 43 V C -0.288 175.789 176.094 -0.029 0.000 1.048 43 V CA 0.255 62.535 62.300 -0.034 0.000 0.967 43 V CB 0.620 32.420 31.823 -0.038 0.000 0.988 43 V HN -0.758 7.434 8.190 0.004 0.000 0.473 44 A N 7.422 130.215 122.820 -0.046 0.000 2.425 44 A HA 0.022 4.328 4.320 -0.023 0.000 0.249 44 A C -0.671 176.885 177.584 -0.047 0.000 1.084 44 A CA -0.173 51.841 52.037 -0.039 0.000 0.781 44 A CB 0.881 19.853 19.000 -0.046 0.000 1.019 44 A HN 0.055 8.170 8.150 -0.059 0.000 0.490 45 E N 2.714 122.901 120.200 -0.022 0.000 2.341 45 E HA -0.436 3.912 4.350 -0.003 0.000 0.256 45 E C 1.021 177.595 176.600 -0.043 0.000 1.125 45 E CA 0.492 56.886 56.400 -0.011 0.000 0.939 45 E CB -0.997 28.716 29.700 0.022 0.000 0.991 45 E HN 0.202 8.555 8.360 -0.010 0.000 0.458 46 G N 5.101 113.843 108.800 -0.096 0.000 2.168 46 G HA2 -0.263 3.690 3.960 -0.157 0.000 0.197 46 G HA3 -0.263 3.645 3.960 -0.088 0.000 0.197 46 G C -0.449 174.341 174.900 -0.184 0.000 0.997 46 G CA -0.129 44.892 45.100 -0.133 0.000 0.658 46 G HN 0.342 8.864 8.290 -0.124 -0.307 0.513 47 G N 0.656 109.341 108.800 -0.192 0.000 2.709 47 G HA2 -0.009 3.846 3.960 -0.174 0.000 0.208 47 G HA3 -0.009 3.862 3.960 -0.148 0.000 0.208 47 G C 0.989 175.740 174.900 -0.248 0.000 1.129 47 G CA -0.050 44.936 45.100 -0.189 0.000 0.793 47 G HN 0.262 8.448 8.290 -0.173 0.000 0.524 48 E N 1.843 121.852 120.200 -0.318 0.000 2.160 48 E HA -0.407 3.857 4.350 -0.143 0.000 0.195 48 E C 0.809 177.123 176.600 -0.477 0.000 0.991 48 E CA 2.325 58.531 56.400 -0.323 0.000 0.810 48 E CB -1.524 27.870 29.700 -0.510 0.000 0.742 48 E HN -0.389 7.780 8.360 -0.319 0.000 0.466 49 R N -5.809 114.174 120.500 -0.862 0.000 2.249 49 R HA -0.234 2.437 4.340 -2.782 0.000 0.230 49 R C -0.587 175.405 176.300 -0.513 0.000 1.121 49 R CA 1.556 56.886 56.100 -1.285 0.000 0.997 49 R CB -0.740 28.995 30.300 -0.941 0.000 0.867 49 R HN -0.017 7.791 8.270 -0.739 0.018 0.465 50 C N 0.153 119.282 119.300 -0.284 0.000 2.439 50 C HA 0.507 4.917 4.460 -0.083 0.000 0.298 50 C C -0.699 174.231 174.990 -0.100 0.000 1.094 50 C CA -3.708 55.229 59.018 -0.135 0.000 1.609 50 C CB 0.246 27.908 27.740 -0.131 0.000 1.723 50 C HN -0.181 7.683 8.230 -0.310 0.179 0.423 51 P HA -0.166 4.154 4.420 -0.167 0.000 0.216 51 P C 1.116 178.303 177.300 -0.189 0.000 1.150 51 P CA 2.223 65.248 63.100 -0.125 0.000 0.837 51 P CB 0.501 32.127 31.700 -0.124 0.000 0.786 52 Q N -4.718 114.994 119.800 -0.146 0.000 2.364 52 Q HA -0.265 4.009 4.340 -0.231 -0.073 0.209 52 Q C 1.686 177.564 176.000 -0.204 0.000 0.977 52 Q CA 2.319 58.011 55.803 -0.185 0.000 0.885 52 Q CB -1.680 26.972 28.738 -0.143 0.000 0.941 52 Q HN 0.332 8.532 8.270 -0.091 0.015 0.464 53 S N -1.471 114.123 115.700 -0.178 0.000 2.496 53 S HA -0.100 4.266 4.470 -0.173 0.000 0.224 53 S C 0.400 174.875 174.600 -0.207 0.000 0.996 53 S CA 2.045 60.139 58.200 -0.175 0.000 0.927 53 S CB 0.521 63.635 63.200 -0.143 0.000 0.774 53 S HN -0.148 7.898 8.310 -0.156 0.170 0.524 54 V N -0.319 119.455 119.914 -0.233 0.000 2.795 54 V HA -0.045 3.943 4.120 -0.221 0.000 0.243 54 V C 0.390 176.255 176.094 -0.381 0.000 1.069 54 V CA 0.265 62.412 62.300 -0.256 0.000 1.089 54 V CB 1.048 32.741 31.823 -0.217 0.000 0.756 54 V HN -0.456 7.432 8.190 -0.227 0.166 0.471 55 G N -1.273 107.270 108.800 -0.428 0.000 2.578 55 G HA2 -0.226 3.419 3.960 -0.526 0.000 0.232 55 G HA3 -0.226 3.216 3.960 -0.864 0.000 0.232 55 G C -1.670 172.928 174.900 -0.503 0.000 1.176 55 G CA -0.501 44.240 45.100 -0.598 0.000 0.968 55 G HN -0.210 7.866 8.290 -0.357 0.000 0.583 56 W N 0.353 121.500 121.300 -0.255 0.000 2.304 56 W HA 0.325 4.976 4.660 -0.401 -0.231 0.313 56 W C -0.305 175.982 176.519 -0.387 0.000 1.323 56 W CA -1.939 55.216 57.345 -0.317 0.000 1.223 56 W CB -0.343 29.003 29.460 -0.191 0.000 1.237 56 W HN -0.047 7.299 8.180 -1.390 0.000 0.535 57 M N 2.782 122.120 119.600 -0.437 0.000 2.457 57 M HA 0.415 4.804 4.480 -0.151 0.000 0.300 57 M C -2.541 173.570 176.300 -0.315 0.000 1.141 57 M CA -3.063 51.987 55.300 -0.417 0.000 0.901 57 M CB 4.077 36.327 32.600 -0.583 0.000 1.687 57 M HN 0.688 8.516 8.290 -0.769 0.000 0.449 58 P HA 0.292 4.895 4.420 0.129 -0.106 0.281 58 P C -0.770 176.674 177.300 0.240 0.000 1.286 58 P CA -0.967 62.198 63.100 0.109 0.000 0.772 58 P CB -0.118 31.632 31.700 0.083 0.000 0.862 59 G N 1.248 110.271 108.800 0.370 0.000 2.749 59 G HA2 0.582 4.709 3.960 0.279 0.000 0.300 59 G HA3 0.582 4.868 3.960 0.544 0.000 0.300 59 G C -3.265 171.771 174.900 0.227 0.000 1.352 59 G CA -0.269 45.051 45.100 0.368 0.000 0.789 59 G HN 0.440 8.962 8.290 0.388 0.000 0.509 60 L N -0.762 120.548 121.223 0.146 0.000 2.322 60 L HA 0.676 5.205 4.340 0.079 -0.141 0.281 60 L C -1.991 174.888 176.870 0.014 0.000 1.014 60 L CA -1.935 52.950 54.840 0.074 0.000 0.815 60 L CB 3.304 45.400 42.059 0.061 0.000 1.247 60 L HN 0.156 8.483 8.230 0.162 0.000 0.421 61 N N 5.485 124.184 118.700 -0.002 0.000 2.473 61 N HA 0.262 4.956 4.740 -0.077 0.000 0.291 61 N C -0.354 175.146 175.510 -0.017 0.000 1.083 61 N CA -0.582 52.446 53.050 -0.038 0.000 0.951 61 N CB 3.082 41.548 38.487 -0.035 0.000 1.164 61 N HN 0.230 8.624 8.380 0.023 0.000 0.480 62 E N 4.806 124.990 120.200 -0.025 0.000 2.033 62 E HA -0.222 4.122 4.350 -0.010 0.000 0.189 62 E C 1.905 178.499 176.600 -0.011 0.000 0.979 62 E CA 2.780 59.170 56.400 -0.016 0.000 0.802 62 E CB 0.218 29.905 29.700 -0.021 0.000 0.763 62 E HN -0.134 8.329 8.360 -0.040 -0.127 0.449 63 R N -1.132 119.360 120.500 -0.012 0.000 2.081 63 R HA -0.199 4.137 4.340 -0.008 0.000 0.235 63 R C 1.919 178.218 176.300 -0.001 0.000 1.131 63 R CA 2.570 58.666 56.100 -0.007 0.000 0.960 63 R CB 0.118 30.414 30.300 -0.007 0.000 0.856 63 R HN -0.418 8.321 8.270 -0.018 -0.480 0.436 64 T N -5.458 109.097 114.554 0.002 0.000 3.057 64 T HA 0.008 4.363 4.350 0.008 0.000 0.254 64 T C -0.017 174.689 174.700 0.010 0.000 1.094 64 T CA 0.251 62.356 62.100 0.008 0.000 1.088 64 T CB 0.526 69.403 68.868 0.015 0.000 0.934 64 T HN -0.019 8.612 8.240 -0.001 -0.392 0.497 65 R N -3.357 117.148 120.500 0.008 0.000 3.946 65 R HA -0.348 4.110 4.340 0.009 -0.113 0.329 65 R C -0.956 175.356 176.300 0.019 0.000 1.209 65 R CA 1.527 57.633 56.100 0.011 0.000 0.909 65 R CB -3.045 27.260 30.300 0.009 0.000 1.355 65 R HN -0.469 7.655 8.270 0.003 0.149 0.539 66 Q N -1.568 118.246 119.800 0.024 0.000 2.205 66 Q HA 0.125 4.483 4.340 0.031 0.000 0.249 66 Q C -1.078 174.950 176.000 0.048 0.000 0.948 66 Q CA -1.021 54.802 55.803 0.034 0.000 0.895 66 Q CB 2.353 31.112 28.738 0.036 0.000 1.249 66 Q HN -0.612 7.619 8.270 0.020 0.050 0.458 67 R N -0.515 120.019 120.500 0.056 0.000 2.599 67 R HA 0.807 5.377 4.340 0.092 -0.174 0.295 67 R C -0.288 176.064 176.300 0.087 0.000 0.963 67 R CA -1.298 54.848 56.100 0.077 0.000 0.883 67 R CB 3.007 33.346 30.300 0.065 0.000 1.171 67 R HN 0.276 8.575 8.270 0.048 0.000 0.450 68 G N 2.507 111.383 108.800 0.127 0.000 2.321 68 G HA2 0.096 4.106 3.960 0.084 0.000 0.296 68 G HA3 0.096 4.116 3.960 0.101 0.000 0.296 68 G C -2.869 172.134 174.900 0.172 0.000 1.287 68 G CA 0.308 45.478 45.100 0.118 0.000 0.846 68 G HN 0.330 8.717 8.290 0.162 0.000 0.508 69 D N 1.860 122.326 120.400 0.111 0.000 2.295 69 D HA 0.619 5.412 4.640 0.064 -0.115 0.248 69 D C -0.412 175.981 176.300 0.155 0.000 1.154 69 D CA 0.549 54.596 54.000 0.079 0.000 0.857 69 D CB 0.777 41.566 40.800 -0.019 0.000 1.117 69 D HN -0.184 8.225 8.370 0.065 0.000 0.468 70 F N 0.872 120.881 119.950 0.098 0.000 2.480 70 F HA 0.680 5.274 4.527 0.111 0.000 0.329 70 F C -2.512 173.360 175.800 0.120 0.000 1.091 70 F CA -3.949 54.114 58.000 0.106 0.000 0.972 70 F CB 1.681 40.737 39.000 0.094 0.000 1.150 70 F HN 0.787 8.992 8.300 -0.158 0.000 0.467 71 P HA 0.010 4.455 4.420 0.043 0.000 0.268 71 P C -0.774 176.549 177.300 0.038 0.000 1.282 71 P CA -0.297 62.859 63.100 0.093 0.000 0.880 71 P CB -0.684 31.102 31.700 0.142 0.000 0.971 72 G N 3.351 112.041 108.800 -0.182 0.000 3.352 72 G HA2 0.035 4.078 3.960 0.138 0.000 0.236 72 G HA3 0.035 3.858 3.960 -0.327 -0.059 0.236 72 G C -0.312 174.493 174.900 -0.158 0.000 1.324 72 G CA -0.170 44.844 45.100 -0.143 0.000 1.404 72 G HN 0.162 8.159 8.290 -0.302 0.112 0.542 73 T N -1.215 113.187 114.554 -0.253 0.000 3.034 73 T HA -0.044 4.163 4.350 -0.238 0.000 0.248 73 T C 0.865 175.405 174.700 -0.267 0.000 1.040 73 T CA 0.588 62.467 62.100 -0.368 0.000 1.107 73 T CB 1.415 69.901 68.868 -0.636 0.000 0.932 73 T HN -0.415 7.534 8.240 -0.276 0.125 0.474 74 Y N 1.022 121.375 120.300 0.088 0.000 2.470 74 Y HA 0.016 4.757 4.550 0.318 0.000 0.284 74 Y C -1.213 174.823 175.900 0.226 0.000 1.188 74 Y CA 0.026 58.262 58.100 0.228 0.000 1.269 74 Y CB -0.203 38.389 38.460 0.221 0.000 1.094 74 Y HN -0.701 7.452 8.280 -0.212 0.000 0.518 75 V N -6.318 113.754 119.914 0.263 0.000 2.715 75 V HA 0.693 5.085 4.120 0.204 -0.150 0.310 75 V C -1.148 175.080 176.094 0.223 0.000 1.054 75 V CA -2.927 59.512 62.300 0.232 0.000 0.928 75 V CB 3.039 35.017 31.823 0.259 0.000 1.007 75 V HN -0.768 7.439 8.190 0.179 0.090 0.437 76 E N 2.681 123.005 120.200 0.207 0.000 2.292 76 E HA 0.167 4.651 4.350 0.223 0.000 0.258 76 E C -1.663 175.143 176.600 0.343 0.000 1.115 76 E CA -1.931 54.603 56.400 0.223 0.000 0.929 76 E CB 1.998 31.778 29.700 0.132 0.000 1.161 76 E HN 0.563 8.928 8.360 0.164 0.093 0.453 77 F N 0.988 121.029 119.950 0.151 0.000 2.415 77 F HA 0.223 4.834 4.527 0.140 0.000 0.348 77 F C -1.026 174.795 175.800 0.035 0.000 1.119 77 F CA -0.718 57.346 58.000 0.108 0.000 1.069 77 F CB 1.328 40.376 39.000 0.081 0.000 1.124 77 F HN 0.199 8.712 8.300 0.354 0.000 0.472 78 L N 7.047 127.857 121.223 -0.688 0.000 2.262 78 L HA 0.147 4.324 4.340 -0.272 0.000 0.197 78 L C 0.277 176.737 176.870 -0.684 0.000 1.073 78 L CA 0.599 55.137 54.840 -0.503 0.000 0.800 78 L CB 0.842 42.711 42.059 -0.317 0.000 0.987 78 L HN 0.733 8.466 8.230 -0.828 0.000 0.470 79 G N -5.125 103.038 108.800 -1.062 0.000 2.341 79 G HA2 -0.026 3.606 3.960 -0.547 0.000 0.293 79 G HA3 -0.026 3.760 3.960 -0.291 0.000 0.293 79 G C -3.569 171.203 174.900 -0.213 0.000 1.298 79 G CA -0.180 44.581 45.100 -0.565 0.000 0.868 79 G HN -0.765 6.765 8.290 -1.266 0.000 0.540 80 P HA 0.378 4.590 4.420 -0.612 -0.158 0.282 80 P C -1.140 176.002 177.300 -0.264 0.000 1.249 80 P CA -1.222 61.695 63.100 -0.304 0.000 0.806 80 P CB 1.242 32.773 31.700 -0.281 0.000 0.984 81 L N 2.264 123.298 121.223 -0.315 0.000 2.369 81 L HA 0.050 4.300 4.340 -0.150 0.000 0.279 81 L C -0.664 176.108 176.870 -0.163 0.000 1.108 81 L CA -0.059 54.666 54.840 -0.192 0.000 0.852 81 L CB -0.127 41.838 42.059 -0.157 0.000 1.169 81 L HN 0.450 8.259 8.230 -0.463 0.144 0.452 82 E N 0.000 120.131 120.200 -0.114 0.000 2.725 82 E HA 0.000 4.445 4.350 -0.091 -0.149 0.291 82 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 82 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 82 E HN 0.000 8.297 8.360 -0.104 0.000 0.440