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 2jt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSESIVTKII SIVQERQNMD DGAPVKTRDI ADAAGLSIYQ VRLYLEQLHD DATA SEQUENCE VGVLEKVNAG KGVPGLWRLL E 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 4.470 4.480 -0.017 0.000 0.000 1 M C 0.000 176.289 176.300 -0.018 0.000 0.000 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.000 1 M CB 0.000 32.588 32.600 -0.020 0.000 0.000 2 S N 0.486 116.172 115.700 -0.023 0.000 2.348 2 S HA 0.033 4.489 4.470 -0.022 0.000 0.276 2 S C 1.379 175.956 174.600 -0.037 0.000 1.027 2 S CA 0.630 58.816 58.200 -0.023 0.000 1.386 2 S CB 0.550 63.742 63.200 -0.013 0.000 1.122 2 S HN 0.244 8.538 8.310 -0.026 0.000 0.573 3 E N 2.828 122.999 120.200 -0.048 0.000 2.086 3 E HA -0.294 4.007 4.350 -0.081 0.000 0.200 3 E C 1.423 177.954 176.600 -0.114 0.000 1.012 3 E CA 1.219 57.567 56.400 -0.086 0.000 0.812 3 E CB -0.785 28.859 29.700 -0.094 0.000 0.743 3 E HN 0.338 8.675 8.360 -0.039 0.000 0.453 4 S N 0.259 115.906 115.700 -0.088 0.000 4.149 4 S HA -0.500 3.928 4.470 -0.069 0.000 0.536 4 S C 1.648 176.179 174.600 -0.115 0.000 1.562 4 S CA 2.162 60.312 58.200 -0.083 0.000 3.928 4 S CB -0.701 62.461 63.200 -0.063 0.000 1.486 4 S HN 0.031 8.298 8.310 -0.071 0.000 0.455 5 I N 1.687 122.173 120.570 -0.140 0.000 2.248 5 I HA -0.350 3.745 4.170 -0.124 0.000 0.248 5 I C 1.066 177.030 176.117 -0.255 0.000 1.107 5 I CA 2.424 63.620 61.300 -0.173 0.000 1.373 5 I CB 0.061 37.956 38.000 -0.175 0.000 1.055 5 I HN -0.189 7.932 8.210 -0.125 0.014 0.418 6 V N -1.048 118.659 119.914 -0.345 0.000 2.343 6 V HA -0.517 3.310 4.120 -0.489 0.000 0.247 6 V C 1.461 177.433 176.094 -0.203 0.000 1.051 6 V CA 4.942 67.016 62.300 -0.377 0.000 1.036 6 V CB -0.676 30.919 31.823 -0.381 0.000 0.654 6 V HN -0.561 7.321 8.190 -0.327 0.112 0.451 7 T N 1.524 115.990 114.554 -0.147 0.000 2.746 7 T HA -0.428 3.871 4.350 -0.084 0.000 0.267 7 T C 1.451 176.100 174.700 -0.084 0.000 1.039 7 T CA 5.387 67.430 62.100 -0.095 0.000 1.142 7 T CB -0.625 68.200 68.868 -0.072 0.000 0.866 7 T HN -0.678 7.391 8.240 -0.151 0.080 0.444 8 K N 2.097 122.442 120.400 -0.093 0.000 2.032 8 K HA -0.344 3.942 4.320 -0.056 0.000 0.209 8 K C 2.139 178.693 176.600 -0.075 0.000 1.048 8 K CA 3.511 59.754 56.287 -0.074 0.000 0.927 8 K CB -0.198 32.257 32.500 -0.074 0.000 0.712 8 K HN -0.365 7.754 8.250 -0.107 0.067 0.441 9 I N -0.831 119.675 120.570 -0.107 0.000 2.163 9 I HA -0.531 3.591 4.170 -0.079 0.000 0.243 9 I C 2.028 178.098 176.117 -0.078 0.000 1.085 9 I CA 4.325 65.564 61.300 -0.101 0.000 1.347 9 I CB -0.067 37.845 38.000 -0.148 0.000 1.044 9 I HN -0.118 7.939 8.210 -0.141 0.068 0.408 10 I N -0.704 119.819 120.570 -0.079 0.000 2.163 10 I HA -0.656 3.486 4.170 -0.046 0.000 0.243 10 I C 2.070 178.169 176.117 -0.030 0.000 1.085 10 I CA 4.495 65.765 61.300 -0.051 0.000 1.347 10 I CB -0.585 37.387 38.000 -0.048 0.000 1.044 10 I HN 0.095 8.246 8.210 -0.099 0.000 0.408 11 S N -0.000 115.679 115.700 -0.034 0.000 2.359 11 S HA -0.315 4.145 4.470 -0.016 0.000 0.224 11 S C 2.088 176.679 174.600 -0.015 0.000 1.035 11 S CA 3.560 61.747 58.200 -0.022 0.000 1.018 11 S CB -0.495 62.690 63.200 -0.026 0.000 0.876 11 S HN -0.116 8.167 8.310 -0.046 0.000 0.448 12 I N 1.350 121.908 120.570 -0.020 0.000 2.163 12 I HA -0.540 3.626 4.170 -0.006 0.000 0.243 12 I C 1.739 177.858 176.117 0.002 0.000 1.085 12 I CA 4.151 65.445 61.300 -0.010 0.000 1.347 12 I CB -0.133 37.857 38.000 -0.017 0.000 1.044 12 I HN 0.063 8.254 8.210 -0.032 0.000 0.408 13 V N -0.058 119.856 119.914 0.000 0.000 2.287 13 V HA -0.594 3.550 4.120 0.040 0.000 0.248 13 V C 1.637 177.750 176.094 0.032 0.000 1.053 13 V CA 5.333 67.648 62.300 0.025 0.000 1.027 13 V CB -0.521 31.315 31.823 0.023 0.000 0.646 13 V HN 0.164 8.344 8.190 -0.016 0.000 0.447 14 Q N -0.645 119.167 119.800 0.020 0.000 2.020 14 Q HA -0.426 3.931 4.340 0.028 0.000 0.202 14 Q C 2.132 178.142 176.000 0.018 0.000 0.982 14 Q CA 3.555 59.370 55.803 0.020 0.000 0.838 14 Q CB -0.135 28.610 28.738 0.011 0.000 0.899 14 Q HN -0.050 8.225 8.270 0.010 0.000 0.423 15 E N -0.847 119.360 120.200 0.012 0.000 2.150 15 E HA -0.344 4.011 4.350 0.009 0.000 0.193 15 E C 2.705 179.314 176.600 0.015 0.000 0.985 15 E CA 2.789 59.195 56.400 0.010 0.000 0.814 15 E CB -0.139 29.564 29.700 0.005 0.000 0.752 15 E HN -0.070 8.294 8.360 0.007 0.000 0.466 16 R N -1.304 119.208 120.500 0.020 0.000 2.064 16 R HA -0.257 4.096 4.340 0.021 0.000 0.228 16 R C 2.461 178.778 176.300 0.028 0.000 1.144 16 R CA 2.342 58.457 56.100 0.025 0.000 0.932 16 R CB -0.465 29.856 30.300 0.034 0.000 0.833 16 R HN 0.134 8.402 8.270 0.019 0.014 0.429 17 Q N -1.607 118.214 119.800 0.035 0.000 2.297 17 Q HA -0.319 4.175 4.340 0.033 -0.134 0.208 17 Q C 2.491 178.506 176.000 0.024 0.000 0.981 17 Q CA 2.605 58.428 55.803 0.034 0.000 0.876 17 Q CB -0.945 27.819 28.738 0.043 0.000 0.921 17 Q HN -0.374 7.920 8.270 0.040 0.000 0.446 18 N N -0.295 118.418 118.700 0.021 0.000 2.120 18 N HA -0.250 4.499 4.740 0.015 0.000 0.188 18 N C 1.799 177.317 175.510 0.014 0.000 1.024 18 N CA 2.971 56.030 53.050 0.016 0.000 0.852 18 N CB 0.157 38.652 38.487 0.013 0.000 1.003 18 N HN -0.275 8.014 8.380 0.022 0.104 0.424 19 M N -3.608 116.001 119.600 0.014 0.000 2.388 19 M HA -0.105 4.381 4.480 0.010 0.000 0.265 19 M C 0.929 177.237 176.300 0.013 0.000 1.088 19 M CA 2.461 57.768 55.300 0.012 0.000 1.134 19 M CB 0.550 33.157 32.600 0.012 0.000 1.384 19 M HN -0.319 7.872 8.290 0.016 0.109 0.447 20 D N -2.516 117.894 120.400 0.016 0.000 2.347 20 D HA 0.015 4.663 4.640 0.014 0.000 0.215 20 D C 0.252 176.560 176.300 0.013 0.000 0.976 20 D CA 2.614 56.624 54.000 0.016 0.000 0.884 20 D CB 0.761 41.573 40.800 0.021 0.000 0.915 20 D HN 0.051 8.245 8.370 0.019 0.187 0.526 21 D N -2.326 118.082 120.400 0.013 0.000 4.435 21 D HA -0.364 4.283 4.640 0.011 0.000 0.221 21 D C 0.885 177.191 176.300 0.011 0.000 1.021 21 D CA 2.761 56.768 54.000 0.011 0.000 2.165 21 D CB -1.851 38.954 40.800 0.009 0.000 1.159 21 D HN -0.205 8.014 8.370 0.014 0.160 0.408 22 G N -1.205 107.601 108.800 0.009 0.000 2.939 22 G HA2 0.074 4.039 3.960 0.008 0.000 0.216 22 G HA3 0.074 4.037 3.960 0.006 0.000 0.216 22 G C -1.491 173.414 174.900 0.008 0.000 1.125 22 G CA -0.239 44.866 45.100 0.008 0.000 0.766 22 G HN 0.162 8.420 8.290 0.009 0.038 0.541 23 A N 1.931 124.757 122.820 0.010 0.000 2.312 23 A HA 0.618 4.941 4.320 0.005 0.000 0.326 23 A C -2.745 174.851 177.584 0.019 0.000 1.172 23 A CA -3.125 48.918 52.037 0.010 0.000 0.821 23 A CB 0.386 19.391 19.000 0.009 0.000 1.166 23 A HN -0.587 7.460 8.150 0.011 0.110 0.493 24 P HA 0.015 4.462 4.420 0.046 0.000 0.286 24 P C -1.340 175.993 177.300 0.055 0.000 1.293 24 P CA -0.699 62.423 63.100 0.038 0.000 0.770 24 P CB 0.720 32.434 31.700 0.023 0.000 1.206 25 V N -0.955 119.017 119.914 0.097 0.000 2.785 25 V HA 0.044 4.215 4.120 0.084 0.000 0.300 25 V C -0.070 176.117 176.094 0.155 0.000 1.062 25 V CA -0.488 61.884 62.300 0.119 0.000 1.029 25 V CB 0.692 32.598 31.823 0.138 0.000 1.024 25 V HN -0.057 8.205 8.190 0.120 0.000 0.477 26 K N 4.792 125.271 120.400 0.133 0.000 2.183 26 K HA 0.280 4.677 4.320 0.128 0.000 0.274 26 K C 1.528 178.247 176.600 0.198 0.000 1.009 26 K CA -0.810 55.559 56.287 0.137 0.000 0.888 26 K CB 0.355 32.902 32.500 0.079 0.000 1.078 26 K HN 0.111 8.422 8.250 0.103 0.000 0.459 27 T N 6.681 121.403 114.554 0.280 0.000 2.653 27 T HA -0.476 4.064 4.350 0.317 0.000 0.268 27 T C 1.789 176.572 174.700 0.137 0.000 1.035 27 T CA 4.887 67.161 62.100 0.289 0.000 1.154 27 T CB -0.152 68.923 68.868 0.345 0.000 0.862 27 T HN -0.075 8.319 8.240 0.256 0.000 0.441 28 R N -0.365 120.199 120.500 0.108 0.000 2.082 28 R HA -0.357 4.023 4.340 0.067 0.000 0.234 28 R C 1.724 178.058 176.300 0.057 0.000 1.136 28 R CA 3.788 59.931 56.100 0.071 0.000 0.935 28 R CB -0.924 29.410 30.300 0.058 0.000 0.842 28 R HN 0.265 8.603 8.270 0.113 0.000 0.430 29 D N -1.593 118.843 120.400 0.059 0.000 2.158 29 D HA -0.259 4.531 4.640 0.036 -0.128 0.197 29 D C 2.349 178.670 176.300 0.036 0.000 0.995 29 D CA 3.339 57.366 54.000 0.045 0.000 0.846 29 D CB -0.265 40.564 40.800 0.048 0.000 0.941 29 D HN -0.162 8.250 8.370 0.070 0.000 0.456 30 I N -1.637 118.957 120.570 0.040 0.000 2.208 30 I HA -0.567 3.608 4.170 0.008 0.000 0.245 30 I C 1.778 177.900 176.117 0.008 0.000 1.097 30 I CA 4.248 65.555 61.300 0.013 0.000 1.363 30 I CB -0.278 37.713 38.000 -0.015 0.000 1.051 30 I HN -0.212 8.028 8.210 0.061 0.006 0.413 31 A N -0.160 122.673 122.820 0.021 0.000 1.930 31 A HA -0.361 3.973 4.320 0.022 0.000 0.217 31 A C 1.910 179.508 177.584 0.023 0.000 1.175 31 A CA 3.087 55.139 52.037 0.025 0.000 0.627 31 A CB -1.015 18.006 19.000 0.036 0.000 0.815 31 A HN -0.223 7.853 8.150 0.031 0.092 0.443 32 D N -0.450 119.964 120.400 0.024 0.000 2.078 32 D HA -0.362 4.290 4.640 0.020 0.000 0.193 32 D C 2.265 178.573 176.300 0.013 0.000 0.990 32 D CA 3.660 57.672 54.000 0.020 0.000 0.827 32 D CB -0.039 40.774 40.800 0.021 0.000 0.975 32 D HN -0.147 8.166 8.370 0.028 0.075 0.451 33 A N -1.218 121.608 122.820 0.011 0.000 1.883 33 A HA -0.221 4.102 4.320 0.005 0.000 0.217 33 A C 1.491 179.075 177.584 -0.001 0.000 1.186 33 A CA 2.661 54.700 52.037 0.005 0.000 0.624 33 A CB -0.407 18.596 19.000 0.003 0.000 0.822 33 A HN 0.017 8.176 8.150 0.014 0.000 0.444 34 A N -4.081 118.737 122.820 -0.003 0.000 2.066 34 A HA -0.089 4.221 4.320 -0.017 0.000 0.218 34 A C 0.687 178.271 177.584 -0.000 0.000 1.157 34 A CA 0.665 52.697 52.037 -0.010 0.000 0.670 34 A CB 0.462 19.451 19.000 -0.017 0.000 0.804 34 A HN -0.338 7.812 8.150 -0.001 0.000 0.453 35 G N -1.936 106.869 108.800 0.008 0.000 2.256 35 G HA2 -0.333 3.641 3.960 0.015 0.000 0.272 35 G HA3 -0.333 3.633 3.960 0.010 0.000 0.272 35 G C -0.909 174.004 174.900 0.021 0.000 1.076 35 G CA 0.301 45.409 45.100 0.013 0.000 0.882 35 G HN -0.278 7.791 8.290 0.010 0.227 0.497 36 L N -2.354 118.886 121.223 0.029 0.000 2.230 36 L HA 0.457 4.823 4.340 0.043 0.000 0.255 36 L C -0.671 176.228 176.870 0.047 0.000 1.039 36 L CA -2.008 52.858 54.840 0.044 0.000 0.846 36 L CB 3.098 45.194 42.059 0.060 0.000 1.419 36 L HN -0.007 8.129 8.230 0.026 0.110 0.435 37 S N 0.087 115.823 115.700 0.059 0.000 2.586 37 S HA 0.135 4.639 4.470 0.057 0.000 0.274 37 S C 1.546 176.190 174.600 0.073 0.000 1.281 37 S CA -1.709 56.531 58.200 0.067 0.000 1.035 37 S CB 0.858 64.106 63.200 0.080 0.000 0.962 37 S HN -0.029 8.321 8.310 0.066 0.000 0.512 38 I N 6.452 127.071 120.570 0.080 0.000 2.208 38 I HA -0.346 3.861 4.170 0.062 0.000 0.245 38 I C 1.452 177.623 176.117 0.091 0.000 1.097 38 I CA 2.484 63.834 61.300 0.082 0.000 1.363 38 I CB -0.785 37.270 38.000 0.091 0.000 1.051 38 I HN 0.589 8.845 8.210 0.076 0.000 0.413 39 Y N 0.560 120.857 120.300 -0.006 0.000 2.114 39 Y HA -0.532 4.008 4.550 -0.017 0.000 0.284 39 Y C 1.569 177.425 175.900 -0.073 0.000 1.143 39 Y CA 4.478 62.562 58.100 -0.028 0.000 1.135 39 Y CB -0.515 37.929 38.460 -0.027 0.000 0.980 39 Y HN -0.696 7.718 8.280 0.224 0.000 0.499 40 Q N -1.785 117.993 119.800 -0.036 0.000 2.077 40 Q HA -0.335 3.804 4.340 -0.334 0.000 0.206 40 Q C 2.285 178.133 176.000 -0.253 0.000 0.989 40 Q CA 3.152 58.844 55.803 -0.186 0.000 0.853 40 Q CB -1.069 27.669 28.738 -0.000 0.000 0.907 40 Q HN 0.198 8.550 8.270 0.138 0.000 0.418 41 V N -0.615 119.264 119.914 -0.059 0.000 2.261 41 V HA -0.586 3.641 4.120 0.179 0.000 0.246 41 V C 1.790 177.791 176.094 -0.155 0.000 1.047 41 V CA 4.140 66.437 62.300 -0.006 0.000 1.015 41 V CB -0.233 31.587 31.823 -0.004 0.000 0.642 41 V HN -0.064 8.119 8.190 -0.012 0.000 0.446 42 R N -1.225 119.165 120.500 -0.183 0.000 2.152 42 R HA -0.313 3.857 4.340 -0.283 0.000 0.232 42 R C 2.361 178.488 176.300 -0.288 0.000 1.117 42 R CA 3.197 59.174 56.100 -0.205 0.000 0.981 42 R CB -0.793 29.480 30.300 -0.044 0.000 0.870 42 R HN -0.148 8.046 8.270 -0.127 0.000 0.451 43 L N 0.042 121.015 121.223 -0.416 0.000 1.994 43 L HA -0.369 3.752 4.340 -0.364 0.000 0.208 43 L C 2.224 178.888 176.870 -0.344 0.000 1.071 43 L CA 3.272 57.837 54.840 -0.458 0.000 0.745 43 L CB -0.386 41.276 42.059 -0.662 0.000 0.892 43 L HN -0.347 7.489 8.230 -0.467 0.113 0.431 44 Y N -2.733 117.439 120.300 -0.214 0.000 2.128 44 Y HA -0.294 4.170 4.550 -0.143 0.000 0.284 44 Y C 2.954 178.703 175.900 -0.252 0.000 1.154 44 Y CA 2.653 60.639 58.100 -0.190 0.000 1.149 44 Y CB -0.991 37.366 38.460 -0.172 0.000 0.976 44 Y HN -0.683 7.257 8.280 -0.567 0.000 0.505 45 L N -2.431 118.631 121.223 -0.268 0.000 2.042 45 L HA -0.523 3.523 4.340 -0.489 0.000 0.210 45 L C 2.319 178.908 176.870 -0.469 0.000 1.076 45 L CA 3.145 57.599 54.840 -0.644 0.000 0.749 45 L CB -0.602 40.586 42.059 -1.453 0.000 0.893 45 L HN 0.285 8.360 8.230 -0.259 0.000 0.432 46 E N -0.656 119.386 120.200 -0.263 0.000 2.072 46 E HA -0.404 4.109 4.350 0.272 0.000 0.191 46 E C 2.506 179.176 176.600 0.117 0.000 0.985 46 E CA 3.083 59.525 56.400 0.069 0.000 0.801 46 E CB -0.014 29.729 29.700 0.070 0.000 0.750 46 E HN 0.038 8.116 8.360 -0.296 0.105 0.452 47 Q N -0.586 119.226 119.800 0.019 0.000 2.020 47 Q HA -0.305 4.061 4.340 0.043 0.000 0.202 47 Q C 2.923 178.951 176.000 0.047 0.000 0.982 47 Q CA 3.157 58.980 55.803 0.033 0.000 0.838 47 Q CB 0.112 28.858 28.738 0.014 0.000 0.899 47 Q HN -0.352 7.892 8.270 -0.044 0.000 0.423 48 L N -2.339 118.904 121.223 0.033 0.000 2.127 48 L HA -0.396 3.958 4.340 0.024 0.000 0.211 48 L C 2.437 179.363 176.870 0.093 0.000 1.089 48 L CA 2.881 57.742 54.840 0.035 0.000 0.757 48 L CB -0.656 41.401 42.059 -0.003 0.000 0.899 48 L HN 0.051 8.285 8.230 0.007 0.000 0.434 49 H N 1.777 120.886 119.070 0.066 0.000 2.293 49 H HA -0.223 4.656 4.556 0.175 -0.217 0.300 49 H C 2.603 177.992 175.328 0.103 0.000 1.082 49 H CA 3.647 59.791 56.048 0.159 0.000 1.308 49 H CB 0.105 30.068 29.762 0.334 0.000 1.375 49 H HN 0.135 8.327 8.280 0.202 0.208 0.495 50 D N 0.186 120.558 120.400 -0.046 0.000 2.219 50 D HA -0.178 4.287 4.640 -0.291 0.000 0.205 50 D C 1.849 178.094 176.300 -0.092 0.000 0.970 50 D CA 2.507 56.434 54.000 -0.122 0.000 0.851 50 D CB -0.034 40.776 40.800 0.017 0.000 0.943 50 D HN -0.130 8.324 8.370 0.140 0.000 0.488 51 V N -6.386 113.502 119.914 -0.044 0.000 3.623 51 V HA 0.182 4.284 4.120 -0.031 0.000 0.271 51 V C 0.827 176.899 176.094 -0.036 0.000 1.248 51 V CA 0.016 62.298 62.300 -0.030 0.000 1.156 51 V CB -0.084 31.735 31.823 -0.008 0.000 0.870 51 V HN -0.488 7.670 8.190 -0.014 0.023 0.453 52 G N -0.845 107.920 108.800 -0.059 0.000 2.218 52 G HA2 -0.382 3.533 3.960 -0.075 0.000 0.216 52 G HA3 -0.382 3.559 3.960 -0.032 0.000 0.216 52 G C 0.354 175.255 174.900 0.001 0.000 0.994 52 G CA 0.710 45.784 45.100 -0.044 0.000 0.637 52 G HN -0.187 7.861 8.290 -0.089 0.188 0.505 53 V N 2.501 122.427 119.914 0.019 0.000 2.261 53 V HA -0.296 3.842 4.120 0.029 0.000 0.246 53 V C -0.612 175.533 176.094 0.084 0.000 1.047 53 V CA 4.105 66.428 62.300 0.040 0.000 1.015 53 V CB 0.388 32.229 31.823 0.029 0.000 0.642 53 V HN -0.331 7.804 8.190 0.011 0.061 0.446 54 L N -6.186 115.125 121.223 0.148 0.000 2.330 54 L HA 0.395 4.986 4.340 0.212 -0.123 0.271 54 L C -1.182 175.934 176.870 0.409 0.000 1.013 54 L CA -1.595 53.407 54.840 0.270 0.000 0.816 54 L CB 2.897 45.156 42.059 0.332 0.000 1.287 54 L HN -0.749 7.455 8.230 0.138 0.109 0.435 55 E N 1.087 121.520 120.200 0.388 0.000 2.256 55 E HA 0.531 5.279 4.350 0.664 0.000 0.267 55 E C -1.304 175.381 176.600 0.141 0.000 0.892 55 E CA -2.783 53.842 56.400 0.376 0.000 0.775 55 E CB 4.660 34.464 29.700 0.173 0.000 1.207 55 E HN 1.008 9.445 8.360 0.309 0.109 0.420 56 K N 5.183 125.537 120.400 -0.077 0.000 2.220 56 K HA 0.089 3.875 4.320 -0.889 0.000 0.283 56 K C -0.176 176.240 176.600 -0.308 0.000 1.098 56 K CA -0.224 55.763 56.287 -0.500 0.000 0.928 56 K CB -1.037 31.107 32.500 -0.594 0.000 1.214 56 K HN -0.069 8.285 8.250 0.173 0.000 0.442 57 V N 7.990 127.714 119.914 -0.315 0.000 2.223 57 V HA -0.086 3.953 4.120 -0.136 0.000 0.249 57 V C -1.789 174.167 176.094 -0.230 0.000 1.233 57 V CA 0.212 62.393 62.300 -0.198 0.000 1.131 57 V CB -1.867 29.881 31.823 -0.125 0.000 1.298 57 V HN 0.685 8.637 8.190 -0.395 0.000 0.498 58 N N 6.581 125.160 118.700 -0.202 0.000 2.484 58 N HA 0.062 4.711 4.740 -0.152 0.000 0.269 58 N C -0.931 174.508 175.510 -0.118 0.000 1.237 58 N CA -0.670 52.274 53.050 -0.176 0.000 0.838 58 N CB 1.576 39.919 38.487 -0.240 0.000 1.593 58 N HN -0.574 7.700 8.380 -0.176 0.000 0.485 59 A N -0.757 122.009 122.820 -0.089 0.000 1.969 59 A HA -0.090 4.197 4.320 -0.056 0.000 0.218 59 A C -0.007 177.540 177.584 -0.060 0.000 1.169 59 A CA 1.553 53.552 52.037 -0.063 0.000 0.635 59 A CB 0.027 18.998 19.000 -0.048 0.000 0.810 59 A HN 0.590 8.687 8.150 -0.088 0.000 0.445 60 G N -2.962 105.795 108.800 -0.072 0.000 2.104 60 G HA2 -0.089 3.827 3.960 -0.073 0.000 0.055 60 G HA3 -0.089 3.843 3.960 -0.046 0.000 0.055 60 G C -1.278 173.588 174.900 -0.057 0.000 0.815 60 G CA -0.277 44.786 45.100 -0.062 0.000 1.125 60 G HN -0.376 7.845 8.290 -0.085 0.018 0.379 61 K N 2.681 123.059 120.400 -0.037 0.000 2.098 61 K HA 0.155 4.458 4.320 -0.028 0.000 0.258 61 K C 1.380 177.966 176.600 -0.023 0.000 0.973 61 K CA -0.288 55.983 56.287 -0.026 0.000 0.898 61 K CB -0.050 32.441 32.500 -0.015 0.000 1.057 61 K HN 0.034 8.265 8.250 -0.031 0.000 0.447 62 G N 0.310 109.101 108.800 -0.016 0.000 2.176 62 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.253 62 G HA3 -0.324 3.629 3.960 -0.013 0.000 0.253 62 G C -0.986 173.904 174.900 -0.017 0.000 0.979 62 G CA 0.180 45.272 45.100 -0.013 0.000 0.641 62 G HN 0.503 8.786 8.290 -0.012 0.000 0.530 63 V N -2.615 117.283 119.914 -0.028 0.000 2.715 63 V HA 0.444 4.548 4.120 -0.026 0.000 0.310 63 V C -1.753 174.321 176.094 -0.033 0.000 1.054 63 V CA -4.111 58.167 62.300 -0.036 0.000 0.928 63 V CB 1.125 32.914 31.823 -0.058 0.000 1.007 63 V HN -0.701 7.410 8.190 -0.032 0.059 0.437 64 P HA -0.048 4.385 4.420 0.023 0.000 0.221 64 P C -0.726 176.566 177.300 -0.014 0.000 1.145 64 P CA 0.210 63.312 63.100 0.003 0.000 0.795 64 P CB 0.070 31.779 31.700 0.014 0.000 0.775 65 G N -3.238 105.503 108.800 -0.098 0.000 3.307 65 G HA2 -0.289 3.483 3.960 -0.314 0.000 0.686 65 G HA3 -0.289 3.504 3.960 -0.278 0.000 0.686 65 G C -2.476 172.240 174.900 -0.306 0.000 0.983 65 G CA -0.483 44.462 45.100 -0.259 0.000 0.804 65 G HN -0.324 7.872 8.290 -0.092 0.038 0.531 66 L N 2.433 123.411 121.223 -0.409 0.000 2.329 66 L HA 0.752 5.206 4.340 -0.106 -0.178 0.279 66 L C -0.719 175.889 176.870 -0.438 0.000 1.014 66 L CA -1.656 53.020 54.840 -0.274 0.000 0.814 66 L CB 2.520 44.501 42.059 -0.130 0.000 1.257 66 L HN -0.415 7.563 8.230 -0.419 0.000 0.424 67 W N 1.458 122.752 121.300 -0.010 0.000 2.529 67 W HA 0.528 5.350 4.660 -0.008 -0.166 0.321 67 W C -1.124 175.402 176.519 0.011 0.000 1.047 67 W CA -1.474 55.870 57.345 -0.002 0.000 1.216 67 W CB 2.654 32.115 29.460 0.001 0.000 1.357 67 W HN 0.912 9.109 8.180 0.210 0.108 0.489 68 R N 0.562 121.196 120.500 0.225 0.000 2.621 68 R HA 0.452 4.873 4.340 0.135 0.000 0.284 68 R C -2.342 174.047 176.300 0.149 0.000 0.998 68 R CA -1.655 54.531 56.100 0.144 0.000 0.895 68 R CB 3.835 34.181 30.300 0.077 0.000 1.195 68 R HN 0.179 8.590 8.270 0.235 0.000 0.450 69 L N 2.504 123.793 121.223 0.110 0.000 2.418 69 L HA 0.722 5.292 4.340 0.113 -0.163 0.265 69 L C -0.252 176.658 176.870 0.068 0.000 1.143 69 L CA 0.081 54.976 54.840 0.091 0.000 0.809 69 L CB 0.712 42.809 42.059 0.064 0.000 1.124 69 L HN 0.347 8.634 8.230 0.094 0.000 0.456 70 L N -4.047 117.211 121.223 0.059 0.000 2.567 70 L HA 0.406 4.767 4.340 0.036 0.000 0.228 70 L C 0.200 177.087 176.870 0.028 0.000 1.046 70 L CA -0.182 54.682 54.840 0.041 0.000 1.013 70 L CB 1.035 43.119 42.059 0.043 0.000 1.944 70 L HN 0.167 8.434 8.230 0.062 0.000 0.510 71 E N 0.000 120.216 120.200 0.026 0.000 0.000 71 E HA 0.000 4.357 4.350 0.012 0.000 0.000 71 E CA 0.000 56.409 56.400 0.015 0.000 0.000 71 E CB 0.000 29.705 29.700 0.008 0.000 0.000 71 E HN 0.000 8.380 8.360 0.034 0.000 0.000