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 2eqc_20_A DATA FIRST_RESID 6 DATA SEQUENCE EEEIREAFRV FDKDGNGYIS AADLRHVMTN LGEKLTDEEV DEMIREADID DATA SEQUENCE GDGQVNYEDF VQMMTAK 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 6 E HA 0.000 4.387 4.350 0.062 0.000 0.291 6 E C 0.000 176.649 176.600 0.081 0.000 1.382 6 E CA 0.000 56.434 56.400 0.056 0.000 0.976 6 E CB 0.000 29.724 29.700 0.041 0.000 0.812 7 E N 0.377 120.619 120.200 0.070 0.000 2.031 7 E HA -0.375 4.039 4.350 0.107 0.000 0.193 7 E C 1.642 178.295 176.600 0.088 0.000 0.994 7 E CA 2.789 59.240 56.400 0.085 0.000 0.800 7 E CB -0.306 29.433 29.700 0.064 0.000 0.752 7 E HN 0.128 8.521 8.360 0.054 0.000 0.447 8 E N -1.451 118.784 120.200 0.058 0.000 2.301 8 E HA -0.312 4.058 4.350 0.034 0.000 0.202 8 E C 2.000 178.614 176.600 0.024 0.000 1.017 8 E CA 2.682 59.104 56.400 0.037 0.000 0.831 8 E CB -0.686 29.028 29.700 0.022 0.000 0.742 8 E HN 0.405 8.795 8.360 0.050 0.000 0.491 9 I N -2.008 118.599 120.570 0.061 0.000 2.163 9 I HA -0.412 3.718 4.170 -0.067 0.000 0.243 9 I C 2.004 178.137 176.117 0.027 0.000 1.085 9 I CA 2.968 64.293 61.300 0.040 0.000 1.347 9 I CB -1.015 37.122 38.000 0.228 0.000 1.044 9 I HN -0.788 7.305 8.210 0.086 0.169 0.408 10 R N -2.347 118.320 120.500 0.278 0.000 2.235 10 R HA -0.259 4.634 4.340 0.922 0.000 0.213 10 R C 1.763 178.197 176.300 0.223 0.000 1.059 10 R CA 3.035 59.423 56.100 0.480 0.000 0.997 10 R CB -0.610 29.978 30.300 0.480 0.000 0.884 10 R HN -0.034 8.381 8.270 0.242 0.000 0.462 11 E N 0.605 120.861 120.200 0.094 0.000 2.112 11 E HA -0.180 4.206 4.350 0.061 0.000 0.190 11 E C 1.241 177.844 176.600 0.005 0.000 0.979 11 E CA 2.626 59.053 56.400 0.045 0.000 0.814 11 E CB -0.474 29.242 29.700 0.026 0.000 0.762 11 E HN -0.784 7.436 8.360 0.079 0.188 0.460 12 A N -0.999 121.767 122.820 -0.091 0.000 1.969 12 A HA -0.132 4.158 4.320 -0.050 0.000 0.218 12 A C 2.306 179.852 177.584 -0.063 0.000 1.169 12 A CA 2.800 54.755 52.037 -0.135 0.000 0.635 12 A CB -0.705 18.129 19.000 -0.278 0.000 0.810 12 A HN -0.409 7.662 8.150 -0.131 0.000 0.445 13 F N -2.081 117.900 119.950 0.052 0.000 2.146 13 F HA -0.273 4.290 4.527 0.060 0.000 0.298 13 F C 1.794 177.625 175.800 0.052 0.000 1.096 13 F CA 2.272 60.300 58.000 0.046 0.000 1.275 13 F CB -0.699 38.320 39.000 0.031 0.000 1.008 13 F HN -0.789 7.392 8.300 -0.169 0.018 0.480 14 R N -1.369 119.248 120.500 0.195 0.000 2.103 14 R HA -0.290 4.261 4.340 0.068 -0.170 0.242 14 R C 2.211 178.554 176.300 0.072 0.000 1.142 14 R CA 2.656 58.811 56.100 0.091 0.000 0.960 14 R CB -0.891 29.437 30.300 0.048 0.000 0.858 14 R HN -0.853 7.531 8.270 0.190 0.000 0.439 15 V N -2.644 117.305 119.914 0.058 0.000 2.250 15 V HA -0.392 3.693 4.120 -0.057 0.000 0.250 15 V C 1.823 177.870 176.094 -0.078 0.000 1.060 15 V CA 3.022 65.304 62.300 -0.031 0.000 1.030 15 V CB -0.420 31.368 31.823 -0.059 0.000 0.643 15 V HN -0.659 7.567 8.190 0.070 0.006 0.445 16 F N -1.922 118.048 119.950 0.034 0.000 2.092 16 F HA -0.133 4.404 4.527 0.016 0.000 0.286 16 F C 0.633 176.446 175.800 0.021 0.000 1.116 16 F CA 1.882 59.901 58.000 0.031 0.000 1.185 16 F CB 0.556 39.588 39.000 0.054 0.000 1.034 16 F HN -0.951 7.544 8.300 0.325 0.000 0.479 17 D N -1.507 119.043 120.400 0.250 0.000 2.343 17 D HA -0.055 4.643 4.640 0.098 0.000 0.255 17 D C -0.484 175.843 176.300 0.046 0.000 1.187 17 D CA 0.646 54.710 54.000 0.108 0.000 0.875 17 D CB 0.861 41.691 40.800 0.051 0.000 1.136 17 D HN -0.269 8.295 8.370 0.323 0.000 0.469 18 K N 4.503 124.914 120.400 0.017 0.000 2.353 18 K HA 0.112 4.427 4.320 -0.008 0.000 0.206 18 K C -0.624 175.962 176.600 -0.024 0.000 1.191 18 K CA 0.778 57.062 56.287 -0.007 0.000 0.897 18 K CB 1.572 34.068 32.500 -0.007 0.000 1.283 18 K HN 0.141 8.403 8.250 0.021 0.000 0.477 19 D N -0.850 119.536 120.400 -0.023 0.000 2.308 19 D HA 0.213 4.830 4.640 -0.038 0.000 0.242 19 D C -0.481 175.792 176.300 -0.045 0.000 1.059 19 D CA 0.015 53.995 54.000 -0.033 0.000 0.830 19 D CB 1.313 42.098 40.800 -0.026 0.000 1.161 19 D HN -0.133 8.229 8.370 -0.013 0.000 0.494 20 G N 1.236 110.000 108.800 -0.059 0.000 2.333 20 G HA2 -0.189 3.728 3.960 -0.072 0.000 0.330 20 G HA3 -0.189 3.722 3.960 -0.083 0.000 0.330 20 G C -2.226 172.617 174.900 -0.095 0.000 1.465 20 G CA -0.388 44.666 45.100 -0.077 0.000 0.996 20 G HN -0.145 8.111 8.290 -0.057 0.000 0.655 21 N N 0.037 118.674 118.700 -0.105 0.000 2.571 21 N HA 0.243 4.920 4.740 -0.104 0.000 0.298 21 N C -0.302 175.132 175.510 -0.127 0.000 1.671 21 N CA 0.213 53.202 53.050 -0.102 0.000 0.900 21 N CB 0.262 38.706 38.487 -0.072 0.000 1.365 21 N HN 0.069 8.383 8.380 -0.109 0.000 0.493 22 G N 0.425 109.114 108.800 -0.184 0.000 3.069 22 G HA2 0.266 4.073 3.960 -0.255 0.000 0.205 22 G HA3 0.266 3.934 3.960 -0.486 0.000 0.205 22 G C -1.836 172.936 174.900 -0.212 0.000 1.771 22 G CA 0.371 45.285 45.100 -0.311 0.000 0.739 22 G HN 0.026 8.213 8.290 -0.173 0.000 0.784 23 Y N -2.705 117.559 120.300 -0.060 0.000 2.705 23 Y HA 0.620 5.097 4.550 -0.122 0.000 0.332 23 Y C -1.270 174.570 175.900 -0.100 0.000 1.221 23 Y CA -2.111 55.935 58.100 -0.089 0.000 1.059 23 Y CB 1.787 40.212 38.460 -0.059 0.000 1.298 23 Y HN -0.407 7.455 8.280 -0.696 0.000 0.459 24 I N -4.351 116.319 120.570 0.168 0.000 3.205 24 I HA 0.373 4.598 4.170 0.092 0.000 0.310 24 I C -0.816 175.339 176.117 0.064 0.000 1.089 24 I CA -1.823 59.522 61.300 0.074 0.000 1.023 24 I CB 2.793 40.775 38.000 -0.032 0.000 1.269 24 I HN -0.168 8.078 8.210 0.061 0.000 0.512 25 S N -0.894 114.811 115.700 0.008 0.000 2.617 25 S HA -0.029 4.436 4.470 -0.009 0.000 0.269 25 S C 0.827 175.408 174.600 -0.031 0.000 1.292 25 S CA 0.266 58.456 58.200 -0.016 0.000 1.010 25 S CB 1.012 64.196 63.200 -0.026 0.000 0.944 25 S HN 0.006 8.305 8.310 -0.018 0.000 0.536 26 A N 1.816 124.623 122.820 -0.023 0.000 2.016 26 A HA -0.047 4.292 4.320 0.032 0.000 0.217 26 A C 1.028 178.624 177.584 0.018 0.000 1.162 26 A CA 2.768 54.810 52.037 0.008 0.000 0.662 26 A CB -0.318 18.684 19.000 0.004 0.000 0.812 26 A HN 0.302 8.434 8.150 -0.029 0.000 0.450 27 A N -1.281 121.541 122.820 0.003 0.000 1.872 27 A HA -0.310 4.043 4.320 0.054 0.000 0.214 27 A C 1.314 178.914 177.584 0.027 0.000 1.187 27 A CA 3.015 55.069 52.037 0.028 0.000 0.614 27 A CB -1.049 17.961 19.000 0.017 0.000 0.826 27 A HN 0.243 8.363 8.150 -0.010 0.024 0.442 28 D N -1.963 118.380 120.400 -0.094 0.000 2.144 28 D HA -0.253 4.222 4.640 -0.274 0.000 0.199 28 D C 1.682 177.846 176.300 -0.226 0.000 0.984 28 D CA 3.350 57.184 54.000 -0.277 0.000 0.834 28 D CB -0.188 40.315 40.800 -0.496 0.000 0.955 28 D HN -0.181 8.130 8.370 -0.097 0.000 0.465 29 L N -0.710 120.452 121.223 -0.103 0.000 1.989 29 L HA -0.306 4.003 4.340 -0.051 0.000 0.211 29 L C 1.859 178.747 176.870 0.030 0.000 1.071 29 L CA 2.785 57.614 54.840 -0.018 0.000 0.749 29 L CB -0.179 41.925 42.059 0.073 0.000 0.890 29 L HN -0.699 7.473 8.230 -0.076 0.013 0.431 30 R N -2.111 118.426 120.500 0.063 0.000 2.139 30 R HA -0.476 3.906 4.340 0.070 0.000 0.243 30 R C 1.330 177.649 176.300 0.032 0.000 1.145 30 R CA 3.436 59.570 56.100 0.056 0.000 0.976 30 R CB -0.281 30.043 30.300 0.041 0.000 0.866 30 R HN -0.794 7.513 8.270 0.061 0.000 0.449 31 H N -3.447 115.613 119.070 -0.018 0.000 2.545 31 H HA -0.158 4.418 4.556 0.033 0.000 0.282 31 H C 0.873 176.241 175.328 0.067 0.000 1.020 31 H CA 2.517 58.577 56.048 0.020 0.000 1.243 31 H CB 0.226 29.994 29.762 0.010 0.000 1.377 31 H HN -0.689 7.578 8.280 0.183 0.123 0.581 32 V N -3.233 116.761 119.914 0.134 0.000 3.174 32 V HA -0.167 4.069 4.120 0.194 0.000 0.254 32 V C 1.733 177.857 176.094 0.051 0.000 1.120 32 V CA 1.324 63.696 62.300 0.120 0.000 1.114 32 V CB 0.414 32.276 31.823 0.065 0.000 0.756 32 V HN 0.142 8.175 8.190 0.082 0.206 0.467 33 M N -1.185 118.439 119.600 0.042 0.000 2.192 33 M HA -0.315 4.196 4.480 0.052 0.000 0.256 33 M C 1.102 177.417 176.300 0.026 0.000 1.076 33 M CA 2.925 58.248 55.300 0.040 0.000 1.075 33 M CB -1.062 31.561 32.600 0.039 0.000 1.368 33 M HN -0.523 7.675 8.290 0.046 0.120 0.406 34 T N -5.849 108.719 114.554 0.023 0.000 2.699 34 T HA -0.367 3.988 4.350 0.009 0.000 0.268 34 T C 1.164 175.876 174.700 0.020 0.000 1.036 34 T CA 2.561 64.672 62.100 0.019 0.000 1.147 34 T CB -0.152 68.731 68.868 0.025 0.000 0.862 34 T HN -0.237 7.988 8.240 0.028 0.031 0.446 35 N N -0.020 118.695 118.700 0.025 0.000 2.439 35 N HA 0.039 4.786 4.740 0.012 0.000 0.176 35 N C 0.654 176.166 175.510 0.003 0.000 1.029 35 N CA 0.430 53.488 53.050 0.014 0.000 0.886 35 N CB 1.640 40.137 38.487 0.017 0.000 1.057 35 N HN -0.157 8.135 8.380 0.037 0.111 0.437 36 L N -1.539 119.682 121.223 -0.005 0.000 2.439 36 L HA 0.026 4.348 4.340 -0.029 0.000 0.269 36 L C 0.797 177.680 176.870 0.022 0.000 1.179 36 L CA 1.071 55.902 54.840 -0.015 0.000 0.828 36 L CB 0.651 42.672 42.059 -0.062 0.000 1.106 36 L HN -0.176 7.945 8.230 0.002 0.110 0.467 37 G N 3.252 112.070 108.800 0.030 0.000 3.133 37 G HA2 -0.408 3.569 3.960 0.028 0.000 0.357 37 G HA3 -0.408 3.578 3.960 0.044 0.000 0.357 37 G C -0.368 174.543 174.900 0.019 0.000 1.229 37 G CA 1.377 46.496 45.100 0.032 0.000 1.018 37 G HN 0.343 8.647 8.290 0.023 0.000 0.635 38 E N -0.130 120.082 120.200 0.019 0.000 2.415 38 E HA 0.063 4.419 4.350 0.010 0.000 0.271 38 E C -1.889 174.718 176.600 0.011 0.000 1.094 38 E CA -0.898 55.509 56.400 0.012 0.000 0.881 38 E CB 2.246 31.950 29.700 0.007 0.000 1.581 38 E HN -0.155 8.221 8.360 0.027 0.000 0.460 39 K N 1.369 121.772 120.400 0.006 0.000 2.219 39 K HA -0.005 4.316 4.320 0.003 0.000 0.280 39 K C -0.662 175.938 176.600 0.000 0.000 1.104 39 K CA 0.026 56.314 56.287 0.002 0.000 0.925 39 K CB -0.680 31.820 32.500 -0.000 0.000 1.261 39 K HN 0.154 8.407 8.250 0.004 0.000 0.445 40 L N 4.613 125.837 121.223 0.001 0.000 2.469 40 L HA 0.233 4.572 4.340 -0.003 0.000 0.253 40 L C -0.088 176.779 176.870 -0.005 0.000 1.143 40 L CA -1.248 53.591 54.840 -0.002 0.000 0.804 40 L CB 1.285 43.345 42.059 0.001 0.000 1.214 40 L HN -0.164 8.069 8.230 0.004 0.000 0.476 41 T N -3.979 110.571 114.554 -0.006 0.000 2.832 41 T HA 0.127 4.472 4.350 -0.008 0.000 0.296 41 T C 1.145 175.840 174.700 -0.008 0.000 0.968 41 T CA -1.140 60.955 62.100 -0.008 0.000 1.107 41 T CB 1.222 70.085 68.868 -0.007 0.000 0.916 41 T HN -0.068 8.169 8.240 -0.006 0.000 0.517 42 D N 5.542 125.936 120.400 -0.011 0.000 2.191 42 D HA -0.564 4.068 4.640 -0.014 0.000 0.190 42 D C 1.648 177.944 176.300 -0.007 0.000 1.007 42 D CA 3.548 57.541 54.000 -0.011 0.000 0.865 42 D CB -0.803 39.990 40.800 -0.013 0.000 0.929 42 D HN 0.601 8.964 8.370 -0.012 0.000 0.447 43 E N -0.342 119.854 120.200 -0.007 0.000 2.026 43 E HA -0.376 3.971 4.350 -0.005 0.000 0.206 43 E C 2.344 178.941 176.600 -0.006 0.000 1.028 43 E CA 3.014 59.410 56.400 -0.006 0.000 0.845 43 E CB -0.149 29.547 29.700 -0.006 0.000 0.772 43 E HN 0.067 8.420 8.360 -0.007 0.003 0.462 44 E N -1.162 119.034 120.200 -0.007 0.000 2.017 44 E HA -0.271 4.073 4.350 -0.010 0.000 0.193 44 E C 2.687 179.284 176.600 -0.005 0.000 0.997 44 E CA 2.565 58.961 56.400 -0.008 0.000 0.804 44 E CB -0.277 29.417 29.700 -0.010 0.000 0.757 44 E HN -0.867 7.488 8.360 -0.007 0.000 0.448 45 V N -0.958 118.956 119.914 -0.001 0.000 2.357 45 V HA -0.440 3.689 4.120 0.014 0.000 0.257 45 V C 2.466 178.568 176.094 0.013 0.000 1.082 45 V CA 3.948 66.252 62.300 0.008 0.000 1.078 45 V CB -1.167 30.659 31.823 0.005 0.000 0.663 45 V HN 0.266 8.454 8.190 -0.003 0.000 0.455 46 D N -0.710 119.693 120.400 0.006 0.000 2.077 46 D HA -0.293 4.355 4.640 0.013 0.000 0.197 46 D C 2.162 178.466 176.300 0.006 0.000 0.983 46 D CA 3.679 57.684 54.000 0.007 0.000 0.841 46 D CB 0.039 40.840 40.800 0.003 0.000 0.992 46 D HN -0.401 7.950 8.370 0.001 0.019 0.450 47 E N 0.457 120.656 120.200 -0.001 0.000 2.147 47 E HA -0.472 3.875 4.350 -0.005 0.000 0.199 47 E C 2.572 179.167 176.600 -0.009 0.000 1.005 47 E CA 3.203 59.599 56.400 -0.006 0.000 0.810 47 E CB -0.228 29.465 29.700 -0.011 0.000 0.736 47 E HN -0.761 7.597 8.360 -0.003 0.000 0.460 48 M N -2.351 117.244 119.600 -0.009 0.000 2.143 48 M HA -0.426 4.031 4.480 -0.038 0.000 0.258 48 M C 2.282 178.579 176.300 -0.005 0.000 1.071 48 M CA 4.316 59.605 55.300 -0.019 0.000 1.088 48 M CB 0.251 32.843 32.600 -0.013 0.000 1.360 48 M HN 0.020 8.293 8.290 -0.006 0.013 0.404 49 I N -2.855 117.728 120.570 0.022 0.000 2.927 49 I HA -0.223 3.978 4.170 0.052 0.000 0.268 49 I C 1.252 177.378 176.117 0.014 0.000 1.153 49 I CA 1.795 63.119 61.300 0.040 0.000 1.459 49 I CB 0.108 38.147 38.000 0.065 0.000 1.149 49 I HN 0.113 8.204 8.210 0.021 0.132 0.443 50 R N 0.572 121.076 120.500 0.006 0.000 2.178 50 R HA -0.454 3.987 4.340 -0.001 -0.101 0.257 50 R C 0.985 177.280 176.300 -0.009 0.000 1.163 50 R CA 3.508 59.607 56.100 -0.002 0.000 0.981 50 R CB -0.273 30.025 30.300 -0.003 0.000 0.878 50 R HN 0.107 8.214 8.270 0.009 0.168 0.454 51 E N -3.783 116.410 120.200 -0.012 0.000 2.042 51 E HA -0.155 4.185 4.350 -0.018 0.000 0.189 51 E C 0.630 177.218 176.600 -0.020 0.000 0.974 51 E CA 1.751 58.140 56.400 -0.018 0.000 0.806 51 E CB 0.557 30.243 29.700 -0.024 0.000 0.769 51 E HN -0.830 7.499 8.360 -0.011 0.025 0.451 52 A N -1.448 121.363 122.820 -0.015 0.000 1.848 52 A HA -0.229 4.078 4.320 -0.022 0.000 0.217 52 A C 0.571 178.136 177.584 -0.033 0.000 1.220 52 A CA 1.649 53.678 52.037 -0.014 0.000 0.645 52 A CB -0.113 18.902 19.000 0.025 0.000 0.842 52 A HN -0.276 7.814 8.150 -0.012 0.053 0.451 53 D N -0.140 120.242 120.400 -0.029 0.000 2.772 53 D HA -0.346 4.422 4.640 -0.089 -0.182 0.227 53 D C -0.438 175.828 176.300 -0.057 0.000 1.114 53 D CA 0.896 54.863 54.000 -0.055 0.000 0.832 53 D CB -0.302 40.478 40.800 -0.033 0.000 1.154 53 D HN -0.405 7.961 8.370 -0.007 0.000 0.514 54 I N 5.586 126.106 120.570 -0.083 0.000 2.493 54 I HA 0.171 4.315 4.170 -0.044 0.000 0.298 54 I C -0.754 175.333 176.117 -0.051 0.000 0.998 54 I CA -1.023 60.240 61.300 -0.062 0.000 1.137 54 I CB 2.872 40.832 38.000 -0.066 0.000 1.310 54 I HN -0.437 7.698 8.210 -0.125 0.000 0.445 55 D N 4.219 124.601 120.400 -0.029 0.000 5.377 55 D HA -0.295 4.338 4.640 -0.012 0.000 0.315 55 D C 0.144 176.434 176.300 -0.016 0.000 2.498 55 D CA 1.078 55.068 54.000 -0.018 0.000 1.245 55 D CB 0.511 41.304 40.800 -0.012 0.000 1.150 55 D HN 0.121 8.476 8.370 -0.026 0.000 1.307 56 G N -2.767 106.029 108.800 -0.008 0.000 2.785 56 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.256 56 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 56 G C -0.210 174.685 174.900 -0.008 0.000 1.248 56 G CA -0.110 44.987 45.100 -0.005 0.000 0.914 56 G HN 0.152 8.440 8.290 -0.004 0.000 0.580 57 D N -2.075 118.323 120.400 -0.003 0.000 4.541 57 D HA -0.391 4.249 4.640 0.000 0.000 0.209 57 D C -0.790 175.503 176.300 -0.012 0.000 0.584 57 D CA 2.226 56.224 54.000 -0.003 0.000 1.297 57 D CB -0.082 40.719 40.800 0.003 0.000 0.807 57 D HN 0.251 8.620 8.370 -0.001 0.000 0.433 58 G N -0.742 108.042 108.800 -0.026 0.000 2.661 58 G HA2 -0.199 3.856 3.960 -0.052 0.000 0.262 58 G HA3 -0.199 3.745 3.960 -0.026 0.000 0.262 58 G C -2.567 172.293 174.900 -0.067 0.000 1.310 58 G CA -0.294 44.781 45.100 -0.042 0.000 1.160 58 G HN -0.286 7.989 8.290 -0.026 0.000 0.598 59 Q N 4.637 124.353 119.800 -0.140 0.000 2.285 59 Q HA 0.331 4.667 4.340 -0.137 -0.079 0.269 59 Q C -1.211 174.593 176.000 -0.326 0.000 1.030 59 Q CA -0.653 55.005 55.803 -0.242 0.000 0.788 59 Q CB 4.418 32.927 28.738 -0.382 0.000 1.266 59 Q HN 0.182 8.362 8.270 -0.151 0.000 0.438 60 V N 4.639 124.430 119.914 -0.204 0.000 2.407 60 V HA 0.061 4.109 4.120 -0.120 0.000 0.278 60 V C -1.594 174.404 176.094 -0.160 0.000 1.037 60 V CA -0.520 61.709 62.300 -0.118 0.000 0.900 60 V CB 1.761 33.627 31.823 0.071 0.000 0.983 60 V HN -0.311 7.800 8.190 -0.131 0.000 0.459 61 N N 6.089 124.711 118.700 -0.131 0.000 2.442 61 N HA -0.028 4.777 4.740 0.108 0.000 0.265 61 N C 0.594 176.121 175.510 0.028 0.000 1.138 61 N CA 0.077 53.128 53.050 0.002 0.000 0.956 61 N CB 1.360 39.867 38.487 0.033 0.000 1.067 61 N HN 0.426 8.735 8.380 -0.119 0.000 0.474 62 Y N 6.696 126.909 120.300 -0.145 0.000 2.096 62 Y HA -0.586 3.502 4.550 -0.771 0.000 0.276 62 Y C 0.788 176.666 175.900 -0.036 0.000 1.209 62 Y CA 4.508 62.410 58.100 -0.330 0.000 1.137 62 Y CB 0.065 38.343 38.460 -0.303 0.000 0.956 62 Y HN 0.732 9.103 8.280 0.153 0.000 0.506 63 E N -1.935 118.164 120.200 -0.169 0.000 2.006 63 E HA -0.410 3.688 4.350 -0.421 0.000 0.192 63 E C 1.751 178.304 176.600 -0.079 0.000 0.993 63 E CA 3.182 59.462 56.400 -0.200 0.000 0.808 63 E CB -0.557 29.121 29.700 -0.038 0.000 0.764 63 E HN 0.173 8.558 8.360 0.054 0.008 0.449 64 D N -0.762 119.632 120.400 -0.011 0.000 2.170 64 D HA -0.326 4.305 4.640 -0.014 0.000 0.193 64 D C 2.131 178.450 176.300 0.032 0.000 1.004 64 D CA 4.013 58.016 54.000 0.005 0.000 0.860 64 D CB -0.440 40.363 40.800 0.006 0.000 0.931 64 D HN 0.020 8.392 8.370 0.004 0.000 0.448 65 F N 1.080 120.998 119.950 -0.053 0.000 2.069 65 F HA -0.315 4.232 4.527 0.032 0.000 0.298 65 F C 1.500 177.307 175.800 0.011 0.000 1.113 65 F CA 3.470 61.485 58.000 0.026 0.000 1.214 65 F CB 0.184 39.285 39.000 0.168 0.000 0.978 65 F HN 0.197 8.601 8.300 0.186 0.008 0.474 66 V N -2.727 117.307 119.914 0.201 0.000 2.428 66 V HA -0.477 3.832 4.120 0.186 -0.077 0.255 66 V C 2.378 178.440 176.094 -0.053 0.000 1.080 66 V CA 3.819 66.160 62.300 0.069 0.000 1.083 66 V CB -0.834 30.957 31.823 -0.053 0.000 0.665 66 V HN -0.547 7.756 8.190 0.188 0.000 0.461 67 Q N -1.707 118.048 119.800 -0.075 0.000 2.033 67 Q HA -0.259 4.041 4.340 -0.066 0.000 0.196 67 Q C 2.147 178.068 176.000 -0.131 0.000 0.970 67 Q CA 2.494 58.248 55.803 -0.083 0.000 0.828 67 Q CB 0.057 28.760 28.738 -0.060 0.000 0.895 67 Q HN -0.816 7.288 8.270 -0.054 0.134 0.440 68 M N -0.510 118.981 119.600 -0.182 0.000 2.151 68 M HA -0.662 3.728 4.480 -0.151 0.000 0.256 68 M C 2.143 178.292 176.300 -0.252 0.000 1.072 68 M CA 4.392 59.557 55.300 -0.224 0.000 1.090 68 M CB 0.061 32.480 32.600 -0.302 0.000 1.294 68 M HN -0.276 7.918 8.290 -0.161 0.000 0.415 69 M N -4.100 115.273 119.600 -0.378 0.000 2.106 69 M HA -0.259 4.062 4.480 -0.266 0.000 0.259 69 M C 1.847 178.060 176.300 -0.145 0.000 1.068 69 M CA 1.825 56.957 55.300 -0.281 0.000 1.100 69 M CB -1.135 31.292 32.600 -0.289 0.000 1.351 69 M HN -0.484 7.475 8.290 -0.551 0.000 0.404 70 T N -1.828 112.656 114.554 -0.117 0.000 3.268 70 T HA 0.100 4.415 4.350 -0.060 0.000 0.244 70 T C -0.772 173.889 174.700 -0.065 0.000 0.915 70 T CA -1.058 61.000 62.100 -0.070 0.000 0.935 70 T CB -0.354 68.486 68.868 -0.046 0.000 1.110 70 T HN -0.677 7.396 8.240 -0.137 0.085 0.573 71 A N 1.470 124.244 122.820 -0.076 0.000 1.949 71 A HA 0.300 4.590 4.320 -0.050 0.000 0.200 71 A C -1.030 176.522 177.584 -0.054 0.000 1.832 71 A CA 0.478 52.478 52.037 -0.062 0.000 1.004 71 A CB 1.504 20.461 19.000 -0.071 0.000 1.102 71 A HN -0.146 7.858 8.150 -0.093 0.090 0.595 72 K N 0.000 120.363 120.400 -0.062 0.000 2.780 72 K HA 0.000 4.295 4.320 -0.041 0.000 0.191 72 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 72 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 72 K HN 0.000 8.203 8.250 -0.079 0.000 0.543