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 2ean_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVSK WSPSQVVDWM KGLDDCLQQY IKNFEREKIS GDQLLRITHQ DATA SEQUENCE ELEDLGVSRI GHQELILEAV DLLCALNSGP SSG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.109 115.591 115.700 0.000 0.000 2.599 2 S HA 0.379 4.849 4.470 -0.000 0.000 0.236 2 S C 1.010 175.609 174.600 -0.002 0.000 1.077 2 S CA 0.571 58.770 58.200 -0.000 0.000 0.906 2 S CB 0.963 64.163 63.200 0.001 0.000 0.804 2 S HN 0.089 8.399 8.310 0.000 0.000 0.497 3 S N -2.408 113.290 115.700 -0.003 0.000 4.193 3 S HA 0.236 4.703 4.470 -0.005 0.000 0.211 3 S C 0.055 174.651 174.600 -0.007 0.000 1.162 3 S CA 0.250 58.446 58.200 -0.006 0.000 1.039 3 S CB 1.665 64.860 63.200 -0.007 0.000 1.371 3 S HN 0.130 8.438 8.310 -0.003 0.000 0.550 4 G N 1.228 110.023 108.800 -0.007 0.000 3.019 4 G HA2 0.031 3.987 3.960 -0.007 0.000 0.125 4 G HA3 0.031 3.984 3.960 -0.011 0.000 0.125 4 G C -1.985 172.910 174.900 -0.009 0.000 1.193 4 G CA 0.046 45.141 45.100 -0.009 0.000 1.432 4 G HN -0.389 7.897 8.290 -0.007 0.000 0.687 5 S N 1.966 117.658 115.700 -0.014 0.000 2.733 5 S HA 0.203 4.668 4.470 -0.008 0.000 0.307 5 S C -1.552 173.032 174.600 -0.026 0.000 1.127 5 S CA -0.159 58.032 58.200 -0.015 0.000 1.097 5 S CB 0.902 64.093 63.200 -0.016 0.000 1.003 5 S HN -0.023 8.276 8.310 -0.017 0.000 0.477 6 S N 3.527 119.215 115.700 -0.021 0.000 2.619 6 S HA 0.189 4.625 4.470 -0.057 0.000 0.280 6 S C -0.754 173.836 174.600 -0.017 0.000 1.150 6 S CA 0.383 58.562 58.200 -0.034 0.000 0.978 6 S CB 1.579 64.762 63.200 -0.029 0.000 1.041 6 S HN 0.252 8.556 8.310 -0.009 0.000 0.485 7 G N 4.075 112.847 108.800 -0.046 0.000 2.645 7 G HA2 0.325 4.331 3.960 0.076 0.000 0.210 7 G HA3 0.325 4.308 3.960 0.039 0.000 0.210 7 G C 0.332 175.191 174.900 -0.069 0.000 1.304 7 G CA 1.290 46.398 45.100 0.014 0.000 0.556 7 G HN 0.320 8.718 8.290 -0.100 -0.168 1.003 8 V N 2.942 122.615 119.914 -0.401 0.000 2.594 8 V HA -0.541 2.450 4.120 -1.882 0.000 0.253 8 V C 0.631 176.493 176.094 -0.387 0.000 1.069 8 V CA 3.436 65.208 62.300 -0.879 0.000 1.082 8 V CB -0.079 31.207 31.823 -0.895 0.000 0.680 8 V HN -0.776 7.433 8.190 -0.333 -0.219 0.469 9 S N -2.273 113.316 115.700 -0.186 0.000 2.428 9 S HA -0.229 4.181 4.470 -0.099 0.000 0.230 9 S C 0.310 174.915 174.600 0.009 0.000 1.014 9 S CA 2.416 60.567 58.200 -0.082 0.000 0.957 9 S CB -0.171 62.990 63.200 -0.066 0.000 0.784 9 S HN 0.243 8.409 8.310 -0.178 0.036 0.499 10 K N -1.067 119.372 120.400 0.066 0.000 2.498 10 K HA 0.092 4.462 4.320 0.083 0.000 0.207 10 K C -1.141 175.600 176.600 0.235 0.000 1.033 10 K CA -1.347 55.011 56.287 0.118 0.000 1.138 10 K CB -0.218 32.337 32.500 0.091 0.000 0.860 10 K HN -0.683 7.447 8.250 0.049 0.149 0.490 11 W N 1.838 123.120 121.300 -0.030 0.000 2.303 11 W HA -0.044 4.606 4.660 -0.018 0.000 0.318 11 W C 0.259 176.775 176.519 -0.005 0.000 1.362 11 W CA 0.210 57.541 57.345 -0.023 0.000 1.234 11 W CB -0.289 29.145 29.460 -0.045 0.000 1.248 11 W HN -0.672 7.506 8.180 0.292 0.177 0.546 12 S N 5.476 121.217 115.700 0.069 0.000 2.572 12 S HA -0.073 4.427 4.470 0.049 0.000 0.267 12 S C -0.196 174.440 174.600 0.061 0.000 1.361 12 S CA 0.345 58.564 58.200 0.031 0.000 1.009 12 S CB 0.770 63.949 63.200 -0.034 0.000 0.888 12 S HN 0.361 8.647 8.310 -0.041 0.000 0.553 13 P HA 0.119 4.718 4.420 0.096 -0.120 0.223 13 P C 0.033 177.379 177.300 0.076 0.000 1.151 13 P CA 1.751 64.893 63.100 0.070 0.000 0.787 13 P CB 0.264 31.988 31.700 0.041 0.000 0.788 14 S N -2.660 113.061 115.700 0.035 0.000 2.470 14 S HA -0.050 4.454 4.470 0.057 0.000 0.222 14 S C 1.692 176.290 174.600 -0.004 0.000 1.024 14 S CA 2.469 60.685 58.200 0.026 0.000 0.931 14 S CB -0.092 63.109 63.200 0.001 0.000 0.791 14 S HN -0.241 8.035 8.310 0.014 0.042 0.513 15 Q N 1.775 121.531 119.800 -0.073 0.000 2.046 15 Q HA -0.205 4.007 4.340 -0.214 0.000 0.200 15 Q C 2.550 178.476 176.000 -0.124 0.000 0.975 15 Q CA 3.158 58.823 55.803 -0.229 0.000 0.836 15 Q CB -0.191 28.234 28.738 -0.520 0.000 0.896 15 Q HN -0.016 8.116 8.270 -0.062 0.100 0.428 16 V N -0.072 119.904 119.914 0.102 0.000 2.453 16 V HA -0.490 3.977 4.120 0.578 0.000 0.252 16 V C 1.468 177.792 176.094 0.383 0.000 1.068 16 V CA 3.833 66.372 62.300 0.399 0.000 1.070 16 V CB -0.559 31.545 31.823 0.468 0.000 0.664 16 V HN -0.766 7.487 8.190 0.106 0.000 0.461 17 V N -3.149 116.907 119.914 0.237 0.000 2.407 17 V HA -0.504 3.733 4.120 0.194 0.000 0.248 17 V C 1.397 177.556 176.094 0.109 0.000 1.055 17 V CA 3.177 65.580 62.300 0.172 0.000 1.049 17 V CB -0.803 31.094 31.823 0.124 0.000 0.662 17 V HN -0.275 7.901 8.190 0.183 0.124 0.455 18 D N -0.867 119.583 120.400 0.084 0.000 2.219 18 D HA -0.245 4.409 4.640 0.023 0.000 0.205 18 D C 1.062 177.436 176.300 0.124 0.000 0.970 18 D CA 2.802 56.833 54.000 0.051 0.000 0.851 18 D CB 0.064 40.858 40.800 -0.011 0.000 0.943 18 D HN -0.428 7.865 8.370 0.059 0.113 0.488 19 W N -0.808 120.514 121.300 0.038 0.000 2.381 19 W HA -0.222 4.506 4.660 0.115 0.000 0.301 19 W C 1.921 178.473 176.519 0.055 0.000 1.205 19 W CA 2.563 59.980 57.345 0.119 0.000 1.285 19 W CB 0.298 29.951 29.460 0.322 0.000 1.133 19 W HN -1.002 7.258 8.180 0.363 0.138 0.521 20 M N -2.355 117.164 119.600 -0.135 0.000 2.358 20 M HA -0.386 3.622 4.480 -0.787 0.000 0.264 20 M C 2.196 178.312 176.300 -0.307 0.000 1.064 20 M CA 3.077 58.129 55.300 -0.413 0.000 1.093 20 M CB -1.007 31.418 32.600 -0.292 0.000 1.401 20 M HN -0.527 7.856 8.290 0.156 0.000 0.440 21 K N -2.167 118.132 120.400 -0.168 0.000 2.442 21 K HA -0.099 4.142 4.320 -0.132 0.000 0.198 21 K C 1.452 177.967 176.600 -0.141 0.000 1.042 21 K CA 1.716 57.928 56.287 -0.126 0.000 0.958 21 K CB -0.300 32.162 32.500 -0.062 0.000 0.766 21 K HN -0.528 7.511 8.250 -0.094 0.153 0.474 22 G N -2.428 106.254 108.800 -0.197 0.000 3.774 22 G HA2 0.223 4.113 3.960 -0.117 0.000 0.287 22 G HA3 0.223 4.114 3.960 -0.115 0.000 0.287 22 G C -0.851 173.901 174.900 -0.247 0.000 1.030 22 G CA -0.309 44.690 45.100 -0.167 0.000 0.824 22 G HN -0.327 7.616 8.290 -0.264 0.189 0.518 23 L N -1.908 119.113 121.223 -0.337 0.000 2.464 23 L HA 0.249 4.414 4.340 -0.292 0.000 0.264 23 L C -0.872 175.862 176.870 -0.227 0.000 1.062 23 L CA -1.899 52.733 54.840 -0.348 0.000 0.935 23 L CB 1.419 43.141 42.059 -0.562 0.000 1.603 23 L HN -0.713 7.156 8.230 -0.335 0.161 0.528 24 D N -0.982 119.303 120.400 -0.192 0.000 2.443 24 D HA -0.183 4.390 4.640 -0.113 0.000 0.234 24 D C 1.050 177.249 176.300 -0.168 0.000 1.172 24 D CA 1.731 55.647 54.000 -0.141 0.000 0.878 24 D CB 1.297 42.036 40.800 -0.100 0.000 1.204 24 D HN -0.039 8.209 8.370 -0.202 0.000 0.453 25 D N 2.741 123.053 120.400 -0.147 0.000 2.219 25 D HA -0.152 4.389 4.640 -0.166 0.000 0.205 25 D C 1.563 177.725 176.300 -0.230 0.000 0.970 25 D CA 2.930 56.831 54.000 -0.164 0.000 0.851 25 D CB 0.327 41.052 40.800 -0.125 0.000 0.943 25 D HN 0.524 8.824 8.370 -0.117 0.000 0.488 26 C N -2.225 116.921 119.300 -0.256 0.000 2.448 26 C HA -0.216 3.980 4.460 -0.440 0.000 0.280 26 C C 0.367 175.042 174.990 -0.524 0.000 1.398 26 C CA 2.913 61.671 59.018 -0.432 0.000 1.774 26 C CB 0.314 27.747 27.740 -0.512 0.000 1.888 26 C HN -0.662 7.591 8.230 -0.194 -0.140 0.519 27 L N -3.033 118.000 121.223 -0.317 0.000 2.688 27 L HA 0.081 4.368 4.340 -0.088 0.000 0.234 27 L C 0.190 176.892 176.870 -0.279 0.000 1.192 27 L CA -0.441 54.277 54.840 -0.203 0.000 0.984 27 L CB -1.356 40.629 42.059 -0.123 0.000 1.232 27 L HN -0.782 7.141 8.230 -0.252 0.156 0.465 28 Q N -1.995 117.599 119.800 -0.344 0.000 2.200 28 Q HA -0.132 4.076 4.340 -0.220 0.000 0.197 28 Q C 2.115 177.961 176.000 -0.257 0.000 0.953 28 Q CA 2.085 57.733 55.803 -0.259 0.000 0.851 28 Q CB 0.486 29.097 28.738 -0.212 0.000 0.938 28 Q HN -0.619 7.310 8.270 -0.395 0.104 0.488 29 Q N 0.001 119.575 119.800 -0.377 0.000 2.234 29 Q HA -0.249 3.984 4.340 -0.178 0.000 0.206 29 Q C 1.373 177.268 176.000 -0.175 0.000 0.980 29 Q CA 2.677 58.299 55.803 -0.302 0.000 0.869 29 Q CB -0.916 27.591 28.738 -0.385 0.000 0.912 29 Q HN 0.275 8.264 8.270 -0.468 0.000 0.436 30 Y N -3.632 116.627 120.300 -0.069 0.000 2.395 30 Y HA -0.045 4.544 4.550 0.065 0.000 0.293 30 Y C 1.661 177.564 175.900 0.004 0.000 1.123 30 Y CA 0.040 58.132 58.100 -0.013 0.000 1.227 30 Y CB -0.690 37.727 38.460 -0.071 0.000 1.012 30 Y HN -0.313 7.600 8.280 -0.549 0.038 0.552 31 I N -0.605 119.973 120.570 0.012 0.000 2.151 31 I HA -0.666 3.470 4.170 -0.058 0.000 0.243 31 I C 1.593 177.791 176.117 0.134 0.000 1.080 31 I CA 4.640 65.945 61.300 0.009 0.000 1.339 31 I CB -0.642 37.326 38.000 -0.053 0.000 1.039 31 I HN -0.024 7.982 8.210 -0.072 0.161 0.409 32 K N -2.447 118.009 120.400 0.094 0.000 2.218 32 K HA -0.382 3.985 4.320 0.078 0.000 0.205 32 K C 2.329 179.017 176.600 0.146 0.000 1.046 32 K CA 3.287 59.631 56.287 0.096 0.000 0.933 32 K CB -0.721 31.814 32.500 0.057 0.000 0.728 32 K HN 0.097 8.375 8.250 0.048 0.000 0.454 33 N N -1.333 117.503 118.700 0.227 0.000 2.395 33 N HA -0.068 4.762 4.740 0.151 0.000 0.175 33 N C 1.730 177.399 175.510 0.265 0.000 1.029 33 N CA 2.155 55.346 53.050 0.235 0.000 0.897 33 N CB -0.115 38.538 38.487 0.277 0.000 0.991 33 N HN -0.089 8.277 8.380 0.256 0.167 0.441 34 F N 1.039 121.038 119.950 0.081 0.000 2.325 34 F HA -0.126 4.446 4.527 0.074 0.000 0.299 34 F C 1.905 177.744 175.800 0.065 0.000 1.090 34 F CA 2.732 60.781 58.000 0.081 0.000 1.392 34 F CB -0.125 38.940 39.000 0.109 0.000 1.053 34 F HN -0.660 7.873 8.300 0.586 0.118 0.521 35 E N -0.973 119.363 120.200 0.227 0.000 2.072 35 E HA -0.221 4.208 4.350 0.132 0.000 0.190 35 E C 1.801 178.449 176.600 0.080 0.000 0.982 35 E CA 2.414 58.892 56.400 0.131 0.000 0.803 35 E CB -0.157 29.603 29.700 0.100 0.000 0.755 35 E HN -0.324 8.155 8.360 0.245 0.028 0.453 36 R N -2.450 118.094 120.500 0.072 0.000 2.119 36 R HA -0.132 4.229 4.340 0.035 0.000 0.222 36 R C 1.623 177.933 176.300 0.017 0.000 1.088 36 R CA 1.891 58.016 56.100 0.041 0.000 0.984 36 R CB 0.342 30.667 30.300 0.041 0.000 0.884 36 R HN -0.749 7.578 8.270 0.096 0.000 0.447 37 E N -3.538 116.662 120.200 0.001 0.000 2.285 37 E HA -0.057 4.268 4.350 -0.042 0.000 0.194 37 E C -0.161 176.407 176.600 -0.054 0.000 0.997 37 E CA 0.528 56.896 56.400 -0.055 0.000 0.845 37 E CB 0.619 30.232 29.700 -0.145 0.000 0.782 37 E HN -0.475 7.901 8.360 0.026 0.000 0.491 38 K N -4.925 115.466 120.400 -0.015 0.000 3.096 38 K HA -0.421 3.921 4.320 0.037 0.000 0.266 38 K C -1.127 175.464 176.600 -0.015 0.000 1.043 38 K CA 0.367 56.657 56.287 0.005 0.000 0.758 38 K CB -2.996 29.506 32.500 0.004 0.000 1.260 38 K HN -0.392 7.728 8.250 0.014 0.139 0.481 39 I N -0.620 119.913 120.570 -0.063 0.000 2.769 39 I HA -0.213 3.884 4.170 -0.120 0.000 0.285 39 I C 0.675 176.820 176.117 0.047 0.000 1.173 39 I CA -0.533 60.711 61.300 -0.093 0.000 1.389 39 I CB -2.329 35.482 38.000 -0.315 0.000 1.404 39 I HN -0.686 7.476 8.210 -0.081 0.000 0.544 40 S N 8.255 123.976 115.700 0.036 0.000 2.632 40 S HA 0.115 4.652 4.470 0.112 0.000 0.271 40 S C 1.219 175.879 174.600 0.101 0.000 1.260 40 S CA -1.069 57.179 58.200 0.080 0.000 1.010 40 S CB 0.947 64.177 63.200 0.051 0.000 0.965 40 S HN -0.183 8.127 8.310 -0.001 0.000 0.534 41 G N 1.015 109.908 108.800 0.155 0.000 2.440 41 G HA2 -0.454 3.563 3.960 0.095 0.000 0.218 41 G HA3 -0.454 3.777 3.960 0.157 -0.176 0.218 41 G C 0.650 175.554 174.900 0.007 0.000 1.154 41 G CA 2.506 47.670 45.100 0.107 0.000 0.767 41 G HN 0.898 9.202 8.290 0.197 0.104 0.552 42 D N 0.672 121.083 120.400 0.018 0.000 2.190 42 D HA -0.314 4.310 4.640 -0.027 0.000 0.200 42 D C 1.651 177.940 176.300 -0.017 0.000 0.992 42 D CA 2.634 56.629 54.000 -0.009 0.000 0.854 42 D CB -0.294 40.508 40.800 0.002 0.000 0.936 42 D HN 0.022 8.421 8.370 0.048 0.000 0.462 43 Q N -2.583 117.213 119.800 -0.008 0.000 2.204 43 Q HA -0.100 4.228 4.340 -0.020 0.000 0.198 43 Q C 2.359 178.351 176.000 -0.013 0.000 0.946 43 Q CA 1.843 57.636 55.803 -0.017 0.000 0.859 43 Q CB 0.851 29.573 28.738 -0.027 0.000 0.946 43 Q HN -0.488 7.640 8.270 0.008 0.147 0.474 44 L N 1.468 122.693 121.223 0.003 0.000 1.989 44 L HA -0.294 4.085 4.340 0.064 0.000 0.211 44 L C 2.077 178.919 176.870 -0.045 0.000 1.071 44 L CA 3.205 58.054 54.840 0.015 0.000 0.749 44 L CB 0.029 42.102 42.059 0.024 0.000 0.890 44 L HN -0.112 8.051 8.230 0.016 0.077 0.431 45 L N -1.221 119.946 121.223 -0.094 0.000 2.189 45 L HA -0.269 3.984 4.340 -0.146 0.000 0.214 45 L C 0.837 177.669 176.870 -0.064 0.000 1.097 45 L CA 2.423 57.195 54.840 -0.113 0.000 0.764 45 L CB -0.061 41.919 42.059 -0.130 0.000 0.900 45 L HN -0.063 8.109 8.230 -0.097 0.000 0.436 46 R N -4.488 115.987 120.500 -0.042 0.000 2.633 46 R HA 0.120 4.445 4.340 -0.025 0.000 0.348 46 R C -0.041 176.252 176.300 -0.012 0.000 1.100 46 R CA -1.190 54.895 56.100 -0.025 0.000 1.068 46 R CB -0.384 29.902 30.300 -0.023 0.000 1.351 46 R HN -0.838 7.257 8.270 -0.040 0.151 0.575 47 I N 1.604 122.170 120.570 -0.006 0.000 2.588 47 I HA -0.156 4.013 4.170 -0.002 0.000 0.283 47 I C -0.282 175.836 176.117 0.002 0.000 1.119 47 I CA 1.130 62.434 61.300 0.005 0.000 1.419 47 I CB 1.145 39.170 38.000 0.041 0.000 1.394 47 I HN -0.056 7.974 8.210 -0.012 0.173 0.562 48 T N 8.753 123.309 114.554 0.003 0.000 2.907 48 T HA 0.178 4.542 4.350 0.023 0.000 0.290 48 T C 0.585 175.293 174.700 0.013 0.000 1.066 48 T CA -2.373 59.741 62.100 0.023 0.000 1.012 48 T CB 1.638 70.536 68.868 0.051 0.000 1.184 48 T HN -0.342 7.898 8.240 0.000 0.000 0.522 49 H N 2.455 121.531 119.070 0.010 0.000 2.390 49 H HA -0.150 4.573 4.556 0.009 -0.162 0.298 49 H C 2.310 177.637 175.328 -0.002 0.000 1.106 49 H CA 4.808 60.860 56.048 0.006 0.000 1.297 49 H CB 0.287 30.051 29.762 0.004 0.000 1.375 49 H HN 0.517 8.940 8.280 0.238 0.000 0.509 50 Q N -1.799 118.071 119.800 0.116 0.000 2.084 50 Q HA -0.318 4.057 4.340 0.059 0.000 0.202 50 Q C 2.351 178.364 176.000 0.021 0.000 0.978 50 Q CA 3.375 59.211 55.803 0.056 0.000 0.844 50 Q CB -0.362 28.398 28.738 0.038 0.000 0.898 50 Q HN -0.025 8.308 8.270 0.127 0.014 0.426 51 E N 0.101 120.305 120.200 0.007 0.000 2.031 51 E HA -0.360 3.973 4.350 -0.030 0.000 0.193 51 E C 2.256 178.836 176.600 -0.033 0.000 0.994 51 E CA 3.297 59.683 56.400 -0.024 0.000 0.800 51 E CB -0.225 29.456 29.700 -0.032 0.000 0.752 51 E HN -0.752 7.536 8.360 0.017 0.083 0.447 52 L N -1.086 120.122 121.223 -0.024 0.000 2.043 52 L HA -0.433 3.907 4.340 0.001 0.000 0.212 52 L C 1.970 178.812 176.870 -0.047 0.000 1.075 52 L CA 3.132 57.952 54.840 -0.034 0.000 0.752 52 L CB -0.288 41.725 42.059 -0.077 0.000 0.891 52 L HN 0.003 8.221 8.230 -0.021 0.000 0.432 53 E N -1.888 118.303 120.200 -0.016 0.000 2.110 53 E HA -0.413 4.143 4.350 -0.009 -0.212 0.193 53 E C 1.785 178.383 176.600 -0.003 0.000 0.988 53 E CA 2.672 59.071 56.400 -0.001 0.000 0.804 53 E CB -0.228 29.488 29.700 0.026 0.000 0.745 53 E HN -0.430 7.923 8.360 0.003 0.009 0.458 54 D N -1.022 119.372 120.400 -0.011 0.000 2.097 54 D HA -0.237 4.402 4.640 -0.002 0.000 0.195 54 D C 2.384 178.677 176.300 -0.011 0.000 0.989 54 D CA 2.537 56.529 54.000 -0.013 0.000 0.827 54 D CB 0.040 40.823 40.800 -0.028 0.000 0.966 54 D HN -0.714 7.531 8.370 -0.014 0.116 0.456 55 L N -3.500 117.709 121.223 -0.024 0.000 2.191 55 L HA -0.280 4.057 4.340 -0.005 0.000 0.212 55 L C 0.918 177.826 176.870 0.063 0.000 1.103 55 L CA 2.160 57.006 54.840 0.010 0.000 0.769 55 L CB 0.554 42.635 42.059 0.036 0.000 0.908 55 L HN -0.529 7.676 8.230 -0.041 0.000 0.438 56 G N -5.381 103.436 108.800 0.027 0.000 2.551 56 G HA2 -0.219 3.779 3.960 0.064 0.000 0.186 56 G HA3 -0.219 3.819 3.960 0.131 0.000 0.186 56 G C -0.785 174.127 174.900 0.020 0.000 1.002 56 G CA -0.702 44.437 45.100 0.065 0.000 0.723 56 G HN -0.764 7.383 8.290 -0.006 0.139 0.481 57 V N 3.087 122.884 119.914 -0.194 0.000 2.415 57 V HA -0.349 3.546 4.120 -0.374 0.000 0.252 57 V C -0.583 175.469 176.094 -0.071 0.000 1.043 57 V CA 1.552 63.635 62.300 -0.362 0.000 1.149 57 V CB -1.354 30.079 31.823 -0.650 0.000 1.143 57 V HN -0.365 7.705 8.190 -0.201 0.000 0.478 58 S N 6.038 121.767 115.700 0.048 0.000 2.456 58 S HA -0.002 4.494 4.470 0.043 0.000 0.224 58 S C 0.505 175.145 174.600 0.067 0.000 1.035 58 S CA 1.349 59.586 58.200 0.061 0.000 0.940 58 S CB 0.648 63.892 63.200 0.073 0.000 0.799 58 S HN -0.051 8.329 8.310 0.117 0.000 0.508 59 R N 0.650 121.211 120.500 0.103 0.000 2.827 59 R HA -0.077 4.264 4.340 0.000 0.000 0.269 59 R C 0.514 176.816 176.300 0.003 0.000 1.048 59 R CA 1.006 57.121 56.100 0.025 0.000 1.173 59 R CB 0.515 30.792 30.300 -0.037 0.000 1.070 59 R HN -0.121 8.257 8.270 0.181 0.000 0.498 60 I N 1.349 121.888 120.570 -0.053 0.000 2.899 60 I HA 0.053 4.277 4.170 0.090 0.000 0.257 60 I C 1.636 177.746 176.117 -0.011 0.000 1.115 60 I CA 1.600 62.909 61.300 0.015 0.000 1.451 60 I CB -0.333 37.677 38.000 0.018 0.000 1.251 60 I HN 0.224 8.367 8.210 -0.112 0.000 0.456 61 G N -1.783 106.949 108.800 -0.115 0.000 2.479 61 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.220 61 G HA3 -0.246 3.638 3.960 -0.127 0.000 0.220 61 G C 1.381 176.299 174.900 0.030 0.000 1.115 61 G CA 2.444 47.499 45.100 -0.075 0.000 0.757 61 G HN 0.414 8.600 8.290 -0.173 0.000 0.560 62 H N -0.143 118.975 119.070 0.080 0.000 2.399 62 H HA -0.093 4.519 4.556 0.094 0.000 0.300 62 H C 2.020 177.378 175.328 0.049 0.000 1.048 62 H CA 1.420 57.533 56.048 0.108 0.000 1.370 62 H CB -0.047 29.859 29.762 0.240 0.000 1.428 62 H HN -0.277 7.841 8.280 -0.197 0.044 0.534 63 Q N -0.569 119.293 119.800 0.105 0.000 2.135 63 Q HA -0.367 3.932 4.340 -0.068 0.000 0.204 63 Q C 2.579 178.540 176.000 -0.064 0.000 0.981 63 Q CA 3.431 59.209 55.803 -0.041 0.000 0.856 63 Q CB -0.201 28.475 28.738 -0.103 0.000 0.902 63 Q HN -0.075 8.176 8.270 0.100 0.079 0.425 64 E N -1.363 118.842 120.200 0.009 0.000 2.170 64 E HA -0.114 4.227 4.350 -0.015 0.000 0.191 64 E C 2.075 178.705 176.600 0.050 0.000 0.981 64 E CA 2.023 58.438 56.400 0.025 0.000 0.830 64 E CB -0.130 29.609 29.700 0.065 0.000 0.775 64 E HN -0.474 7.900 8.360 0.049 0.016 0.470 65 L N 0.324 121.592 121.223 0.074 0.000 2.043 65 L HA -0.346 4.031 4.340 0.062 0.000 0.212 65 L C 2.570 179.474 176.870 0.057 0.000 1.075 65 L CA 3.184 58.067 54.840 0.071 0.000 0.752 65 L CB -0.114 42.005 42.059 0.099 0.000 0.891 65 L HN -0.729 7.457 8.230 0.094 0.100 0.432 66 I N -2.762 117.846 120.570 0.063 0.000 2.286 66 I HA -0.493 3.702 4.170 0.041 0.000 0.245 66 I C 1.748 177.977 176.117 0.187 0.000 1.104 66 I CA 3.577 64.936 61.300 0.099 0.000 1.397 66 I CB -0.135 37.925 38.000 0.100 0.000 1.072 66 I HN -0.795 7.449 8.210 0.065 0.005 0.417 67 L N -0.334 120.953 121.223 0.107 0.000 2.012 67 L HA -0.540 3.860 4.340 0.101 0.000 0.210 67 L C 2.004 178.931 176.870 0.096 0.000 1.073 67 L CA 3.492 58.383 54.840 0.086 0.000 0.748 67 L CB -0.676 41.395 42.059 0.021 0.000 0.891 67 L HN -0.764 7.437 8.230 0.060 0.064 0.431 68 E N -1.883 118.367 120.200 0.084 0.000 2.219 68 E HA -0.485 3.902 4.350 0.061 0.000 0.198 68 E C 1.410 178.074 176.600 0.106 0.000 0.998 68 E CA 2.774 59.220 56.400 0.077 0.000 0.818 68 E CB 0.044 29.781 29.700 0.062 0.000 0.741 68 E HN 0.249 8.653 8.360 0.073 0.000 0.477 69 A N -2.973 119.950 122.820 0.172 0.000 1.975 69 A HA -0.055 4.386 4.320 0.202 0.000 0.215 69 A C 1.979 179.753 177.584 0.317 0.000 1.170 69 A CA 2.428 54.633 52.037 0.280 0.000 0.656 69 A CB -0.255 18.953 19.000 0.347 0.000 0.821 69 A HN -0.622 7.485 8.150 0.172 0.145 0.449 70 V N -0.301 119.754 119.914 0.235 0.000 2.427 70 V HA -0.459 3.554 4.120 -0.178 0.000 0.248 70 V C 1.517 177.581 176.094 -0.050 0.000 1.051 70 V CA 2.898 65.196 62.300 -0.003 0.000 1.048 70 V CB -0.465 31.346 31.823 -0.021 0.000 0.666 70 V HN -0.578 7.652 8.190 0.256 0.114 0.456 71 D N -0.533 119.871 120.400 0.006 0.000 2.228 71 D HA -0.260 4.361 4.640 -0.032 0.000 0.203 71 D C 2.370 178.657 176.300 -0.022 0.000 0.988 71 D CA 3.354 57.347 54.000 -0.011 0.000 0.864 71 D CB 0.044 40.852 40.800 0.013 0.000 0.928 71 D HN -0.365 8.020 8.370 0.047 0.014 0.469 72 L N -2.120 119.104 121.223 0.001 0.000 2.179 72 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 72 L C 1.715 178.551 176.870 -0.058 0.000 1.096 72 L CA 2.176 57.015 54.840 -0.001 0.000 0.779 72 L CB 0.192 42.283 42.059 0.053 0.000 0.922 72 L HN -0.734 7.376 8.230 0.036 0.141 0.443 73 L N -1.140 120.004 121.223 -0.132 0.000 2.141 73 L HA -0.363 3.834 4.340 -0.239 0.000 0.209 73 L C 1.877 178.600 176.870 -0.245 0.000 1.094 73 L CA 2.874 57.551 54.840 -0.273 0.000 0.763 73 L CB -0.226 41.517 42.059 -0.527 0.000 0.908 73 L HN -0.314 7.726 8.230 -0.114 0.121 0.437 74 C N -1.931 117.259 119.300 -0.184 0.000 2.507 74 C HA -0.368 3.986 4.460 -0.176 0.000 0.280 74 C C 1.105 176.037 174.990 -0.097 0.000 1.345 74 C CA 2.949 61.879 59.018 -0.147 0.000 1.736 74 C CB -0.213 27.454 27.740 -0.122 0.000 2.060 74 C HN -0.409 7.707 8.230 -0.159 0.018 0.498 75 A N 0.070 122.847 122.820 -0.072 0.000 2.015 75 A HA -0.195 4.101 4.320 -0.041 0.000 0.219 75 A C 1.893 179.451 177.584 -0.042 0.000 1.163 75 A CA 2.952 54.962 52.037 -0.045 0.000 0.646 75 A CB -0.751 18.233 19.000 -0.027 0.000 0.806 75 A HN -0.316 7.791 8.150 -0.073 0.000 0.448 76 L N -4.182 117.009 121.223 -0.054 0.000 2.270 76 L HA -0.271 4.054 4.340 -0.025 0.000 0.210 76 L C 0.511 177.351 176.870 -0.049 0.000 1.104 76 L CA 2.037 56.852 54.840 -0.042 0.000 0.804 76 L CB -0.122 41.914 42.059 -0.038 0.000 0.937 76 L HN -0.434 7.722 8.230 -0.072 0.031 0.450 77 N N -2.376 116.278 118.700 -0.076 0.000 2.109 77 N HA -0.229 4.474 4.740 -0.062 0.000 0.188 77 N C 1.525 177.004 175.510 -0.051 0.000 1.034 77 N CA 2.655 55.661 53.050 -0.074 0.000 0.846 77 N CB 0.814 39.233 38.487 -0.113 0.000 1.010 77 N HN -0.770 7.447 8.380 -0.097 0.105 0.425 78 S N 0.240 115.909 115.700 -0.051 0.000 2.387 78 S HA -0.282 4.166 4.470 -0.036 0.000 0.230 78 S C 1.183 175.768 174.600 -0.026 0.000 1.035 78 S CA 2.330 60.508 58.200 -0.037 0.000 1.014 78 S CB 0.264 63.443 63.200 -0.036 0.000 0.836 78 S HN -0.506 7.767 8.310 -0.062 0.000 0.466 79 G N 0.560 109.345 108.800 -0.024 0.000 2.590 79 G HA2 0.018 3.971 3.960 -0.013 0.000 0.276 79 G HA3 0.018 3.970 3.960 -0.013 0.000 0.276 79 G C -2.802 172.091 174.900 -0.012 0.000 1.337 79 G CA -1.181 43.910 45.100 -0.015 0.000 1.030 79 G HN -0.820 7.438 8.290 -0.029 0.015 0.534 80 P HA -0.039 4.379 4.420 -0.004 0.000 0.271 80 P C -1.406 175.893 177.300 -0.001 0.000 1.233 80 P CA 0.341 63.439 63.100 -0.003 0.000 0.764 80 P CB 0.274 31.974 31.700 -0.001 0.000 0.825 81 S N 4.032 119.731 115.700 -0.000 0.000 2.537 81 S HA 0.152 4.626 4.470 0.006 0.000 0.301 81 S C -0.076 174.529 174.600 0.007 0.000 1.092 81 S CA -0.620 57.583 58.200 0.004 0.000 1.048 81 S CB 1.370 64.571 63.200 0.002 0.000 1.053 81 S HN 0.043 8.352 8.310 -0.002 0.000 0.501 82 S N 0.387 116.094 115.700 0.012 0.000 3.585 82 S HA -0.216 4.263 4.470 0.015 0.000 0.638 82 S C 0.135 174.740 174.600 0.010 0.000 2.340 82 S CA -0.139 58.068 58.200 0.012 0.000 2.517 82 S CB 0.207 63.414 63.200 0.011 0.000 0.329 82 S HN 0.259 8.578 8.310 0.014 0.000 1.795 83 G N 0.000 108.806 108.800 0.009 0.000 5.446 83 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 83 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 83 G CA 0.000 45.105 45.100 0.008 0.000 0.502 83 G HN 0.000 8.296 8.290 0.010 0.000 0.925