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 2ekh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGATS YMTCSAYQKV QDSEISFPAG VEVQVLEKQE SGWWYVRFGE DATA SEQUENCE LEGWAPSHYL VLDENEQPDP SGKESGPSSG 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 1.475 117.170 115.700 -0.009 0.000 2.653 2 S HA 0.136 4.601 4.470 -0.008 0.000 0.268 2 S C -1.350 173.245 174.600 -0.010 0.000 1.153 2 S CA -0.056 58.139 58.200 -0.009 0.000 1.036 2 S CB 1.819 65.013 63.200 -0.009 0.000 1.103 2 S HN -0.143 8.161 8.310 -0.011 0.000 0.466 3 S N 4.767 120.461 115.700 -0.009 0.000 2.485 3 S HA 0.139 4.602 4.470 -0.011 0.000 0.312 3 S C -0.028 174.566 174.600 -0.009 0.000 1.102 3 S CA 0.248 58.442 58.200 -0.010 0.000 1.066 3 S CB -0.042 63.152 63.200 -0.009 0.000 1.102 3 S HN 0.336 8.641 8.310 -0.008 0.000 0.519 4 G N 4.029 112.823 108.800 -0.010 0.000 4.855 4 G HA2 0.158 4.113 3.960 -0.007 0.000 0.275 4 G HA3 0.158 4.112 3.960 -0.008 0.000 0.275 4 G C -1.156 173.739 174.900 -0.010 0.000 1.282 4 G CA 0.043 45.137 45.100 -0.009 0.000 0.930 4 G HN 0.325 8.609 8.290 -0.011 0.000 0.575 5 S N -1.203 114.491 115.700 -0.010 0.000 2.570 5 S HA 0.217 4.681 4.470 -0.010 0.000 0.270 5 S C -0.243 174.351 174.600 -0.010 0.000 1.149 5 S CA 0.158 58.351 58.200 -0.011 0.000 0.837 5 S CB 1.661 64.852 63.200 -0.015 0.000 1.124 5 S HN -0.400 7.904 8.310 -0.010 0.000 0.465 6 S N 1.893 117.588 115.700 -0.008 0.000 2.768 6 S HA 0.076 4.543 4.470 -0.006 0.000 0.246 6 S C 0.598 175.191 174.600 -0.012 0.000 1.006 6 S CA -0.254 57.942 58.200 -0.007 0.000 1.075 6 S CB -0.882 62.318 63.200 -0.001 0.000 0.786 6 S HN 0.141 8.447 8.310 -0.008 0.000 0.468 7 G N 2.099 110.889 108.800 -0.016 0.000 2.342 7 G HA2 -0.337 3.608 3.960 -0.025 0.000 0.267 7 G HA3 -0.337 3.609 3.960 -0.023 0.000 0.267 7 G C -1.013 173.871 174.900 -0.027 0.000 0.922 7 G CA 0.651 45.737 45.100 -0.023 0.000 1.342 7 G HN -0.459 7.704 8.290 -0.015 0.118 0.430 8 A N 2.676 125.481 122.820 -0.026 0.000 2.435 8 A HA 0.412 4.719 4.320 -0.023 0.000 0.296 8 A C -1.624 175.945 177.584 -0.025 0.000 1.147 8 A CA -1.307 50.718 52.037 -0.019 0.000 0.775 8 A CB 3.018 22.012 19.000 -0.009 0.000 1.340 8 A HN -0.287 7.848 8.150 -0.026 0.000 0.427 9 T N 2.114 116.672 114.554 0.006 0.000 2.928 9 T HA 0.319 4.604 4.350 -0.108 0.000 0.296 9 T C -1.095 173.586 174.700 -0.031 0.000 1.000 9 T CA -0.751 61.308 62.100 -0.068 0.000 0.989 9 T CB 2.217 70.994 68.868 -0.152 0.000 1.005 9 T HN 0.140 8.415 8.240 0.057 0.000 0.442 10 S N 5.583 121.204 115.700 -0.132 0.000 2.513 10 S HA 0.498 5.194 4.470 0.096 -0.168 0.276 10 S C -1.174 173.317 174.600 -0.183 0.000 1.254 10 S CA -0.133 58.039 58.200 -0.048 0.000 1.053 10 S CB 0.718 63.888 63.200 -0.049 0.000 0.958 10 S HN 0.251 8.466 8.310 -0.159 0.000 0.491 11 Y N 3.388 123.673 120.300 -0.026 0.000 2.621 11 Y HA 0.133 4.683 4.550 -0.000 0.000 0.334 11 Y C -1.202 174.660 175.900 -0.064 0.000 1.074 11 Y CA -1.238 56.851 58.100 -0.018 0.000 1.149 11 Y CB 3.680 42.154 38.460 0.023 0.000 1.302 11 Y HN 0.722 9.192 8.280 0.317 0.000 0.501 12 M N -0.210 119.455 119.600 0.108 0.000 2.167 12 M HA 0.527 5.124 4.480 -0.017 -0.128 0.333 12 M C -0.045 176.260 176.300 0.009 0.000 1.030 12 M CA -2.719 52.594 55.300 0.021 0.000 0.963 12 M CB 1.840 34.450 32.600 0.016 0.000 1.589 12 M HN 0.688 9.073 8.290 0.159 0.000 0.431 13 T N 2.088 116.604 114.554 -0.064 0.000 2.834 13 T HA 0.089 4.457 4.350 0.031 0.000 0.298 13 T C 0.058 174.790 174.700 0.054 0.000 0.966 13 T CA -0.033 62.058 62.100 -0.015 0.000 1.141 13 T CB 0.631 69.440 68.868 -0.098 0.000 0.905 13 T HN 0.506 8.675 8.240 -0.118 0.000 0.535 14 C N 5.988 125.337 119.300 0.082 0.000 3.228 14 C HA 0.301 4.786 4.460 0.041 0.000 0.290 14 C C -0.744 174.276 174.990 0.049 0.000 1.301 14 C CA -1.491 57.556 59.018 0.049 0.000 1.703 14 C CB 1.483 29.235 27.740 0.020 0.000 2.141 14 C HN -0.070 8.224 8.230 0.107 0.000 0.656 15 S N 0.650 116.415 115.700 0.108 0.000 2.575 15 S HA 0.088 4.586 4.470 0.047 0.000 0.278 15 S C -1.837 172.917 174.600 0.258 0.000 1.139 15 S CA -0.448 57.803 58.200 0.086 0.000 0.954 15 S CB 2.581 65.701 63.200 -0.133 0.000 1.054 15 S HN -0.550 7.872 8.310 0.187 0.000 0.483 16 A N 6.110 129.031 122.820 0.168 0.000 2.505 16 A HA -0.075 4.522 4.320 0.144 -0.190 0.271 16 A C -0.841 176.828 177.584 0.140 0.000 1.112 16 A CA 0.389 52.503 52.037 0.128 0.000 0.781 16 A CB 0.085 19.116 19.000 0.052 0.000 1.059 16 A HN 0.176 8.386 8.150 0.100 0.000 0.508 17 Y N 5.225 125.383 120.300 -0.236 0.000 2.310 17 Y HA 0.031 4.517 4.550 -0.107 0.000 0.326 17 Y C -1.922 173.736 175.900 -0.404 0.000 1.151 17 Y CA -0.872 56.982 58.100 -0.410 0.000 1.195 17 Y CB 2.498 40.434 38.460 -0.874 0.000 1.210 17 Y HN -0.490 7.624 8.280 -0.276 0.000 0.483 18 Q N 6.326 125.434 119.800 -1.153 0.000 2.325 18 Q HA 0.103 4.117 4.340 -0.543 0.000 0.262 18 Q C -1.474 173.847 176.000 -1.132 0.000 0.968 18 Q CA -1.947 53.355 55.803 -0.835 0.000 0.877 18 Q CB 2.256 30.744 28.738 -0.416 0.000 1.253 18 Q HN 0.157 7.739 8.270 -1.147 0.000 0.448 19 K N 2.596 122.680 120.400 -0.527 0.000 2.401 19 K HA -0.171 4.197 4.320 0.081 0.000 0.278 19 K C -0.540 176.004 176.600 -0.093 0.000 1.018 19 K CA 0.067 56.291 56.287 -0.106 0.000 0.981 19 K CB 0.153 32.718 32.500 0.109 0.000 0.933 19 K HN 0.302 8.355 8.250 -0.329 0.000 0.477 20 V N 1.519 121.432 119.914 -0.003 0.000 3.125 20 V HA 0.004 4.091 4.120 -0.055 0.000 0.249 20 V C 0.023 176.111 176.094 -0.010 0.000 1.113 20 V CA 0.853 63.136 62.300 -0.029 0.000 1.106 20 V CB 0.653 32.453 31.823 -0.039 0.000 0.768 20 V HN 0.331 8.818 8.190 0.112 -0.230 0.468 21 Q N -1.080 118.738 119.800 0.030 0.000 2.387 21 Q HA 0.198 4.544 4.340 0.008 0.000 0.273 21 Q C 0.000 176.045 176.000 0.075 0.000 1.089 21 Q CA -1.530 54.292 55.803 0.032 0.000 0.824 21 Q CB 2.980 31.726 28.738 0.013 0.000 1.367 21 Q HN -0.008 8.585 8.270 0.076 -0.278 0.443 22 D N 1.608 122.044 120.400 0.060 0.000 2.239 22 D HA -0.275 4.406 4.640 0.068 0.000 0.202 22 D C 0.449 176.820 176.300 0.117 0.000 0.993 22 D CA 2.745 56.790 54.000 0.074 0.000 0.874 22 D CB -0.345 40.488 40.800 0.055 0.000 0.922 22 D HN 0.381 8.774 8.370 0.038 0.000 0.464 23 S N -1.973 113.816 115.700 0.148 0.000 2.357 23 S HA -0.104 4.490 4.470 0.206 0.000 0.221 23 S C 0.537 175.316 174.600 0.299 0.000 1.031 23 S CA 1.873 60.211 58.200 0.230 0.000 0.982 23 S CB 0.365 63.727 63.200 0.269 0.000 0.853 23 S HN -0.076 8.264 8.310 0.120 0.042 0.458 24 E N -0.954 119.431 120.200 0.308 0.000 2.425 24 E HA -0.164 4.504 4.350 0.404 -0.076 0.258 24 E C -1.514 175.248 176.600 0.270 0.000 1.151 24 E CA 1.298 57.909 56.400 0.351 0.000 0.958 24 E CB 0.598 30.542 29.700 0.406 0.000 0.968 24 E HN -0.674 7.762 8.360 0.255 0.077 0.451 25 I N -1.208 119.533 120.570 0.285 0.000 2.686 25 I HA 0.202 4.484 4.170 0.187 0.000 0.295 25 I C -2.163 174.082 176.117 0.213 0.000 1.114 25 I CA -1.550 59.888 61.300 0.230 0.000 1.038 25 I CB 2.488 40.624 38.000 0.227 0.000 1.238 25 I HN -0.074 8.322 8.210 0.311 0.000 0.420 26 S N 5.389 121.146 115.700 0.094 0.000 2.480 26 S HA 0.165 4.621 4.470 -0.182 -0.095 0.286 26 S C -0.937 173.606 174.600 -0.096 0.000 1.180 26 S CA -0.755 57.386 58.200 -0.100 0.000 1.075 26 S CB 1.191 64.318 63.200 -0.122 0.000 0.996 26 S HN -0.089 8.284 8.310 0.106 0.000 0.487 27 F N -1.312 118.625 119.950 -0.022 0.000 2.577 27 F HA 0.571 4.925 4.527 -0.289 0.000 0.318 27 F C -2.636 173.070 175.800 -0.157 0.000 1.065 27 F CA -3.937 53.889 58.000 -0.289 0.000 0.929 27 F CB -0.399 38.181 39.000 -0.699 0.000 1.237 27 F HN -0.207 7.395 8.300 -1.164 0.000 0.468 28 P HA 0.008 4.474 4.420 0.077 0.000 0.273 28 P C -1.506 175.877 177.300 0.139 0.000 1.250 28 P CA -1.240 61.917 63.100 0.095 0.000 0.793 28 P CB 0.830 32.582 31.700 0.087 0.000 1.011 29 A N -0.578 122.306 122.820 0.106 0.000 2.506 29 A HA -0.016 4.387 4.320 0.138 0.000 0.320 29 A C 0.025 177.646 177.584 0.063 0.000 1.424 29 A CA -0.364 51.733 52.037 0.099 0.000 1.044 29 A CB -0.634 18.412 19.000 0.076 0.000 1.140 29 A HN 0.156 8.355 8.150 0.083 0.000 0.538 30 G N 3.632 112.461 108.800 0.048 0.000 2.321 30 G HA2 -0.160 3.817 3.960 0.028 0.000 0.219 30 G HA3 -0.160 3.825 3.960 0.041 0.000 0.219 30 G C -1.780 173.138 174.900 0.031 0.000 1.057 30 G CA 0.032 45.153 45.100 0.035 0.000 0.849 30 G HN 0.152 8.470 8.290 0.045 0.000 0.520 31 V N -4.696 115.215 119.914 -0.004 0.000 3.141 31 V HA 0.629 4.783 4.120 0.056 0.000 0.312 31 V C -2.247 173.814 176.094 -0.055 0.000 1.157 31 V CA -3.290 59.012 62.300 0.004 0.000 1.041 31 V CB 2.930 34.760 31.823 0.012 0.000 1.071 31 V HN -0.338 7.835 8.190 -0.029 0.000 0.441 32 E N 1.624 121.828 120.200 0.005 0.000 2.202 32 E HA 0.783 5.247 4.350 -0.056 -0.147 0.272 32 E C -0.936 175.650 176.600 -0.024 0.000 0.951 32 E CA -1.522 54.865 56.400 -0.020 0.000 0.813 32 E CB 2.745 32.452 29.700 0.011 0.000 1.151 32 E HN 0.007 8.421 8.360 0.090 0.000 0.398 33 V N -3.618 116.255 119.914 -0.068 0.000 3.049 33 V HA 0.607 4.836 4.120 0.002 -0.108 0.309 33 V C -2.474 173.623 176.094 0.006 0.000 1.148 33 V CA -2.483 59.774 62.300 -0.072 0.000 0.990 33 V CB 3.630 35.281 31.823 -0.287 0.000 1.039 33 V HN 0.525 8.688 8.190 -0.045 0.000 0.430 34 Q N 2.000 121.798 119.800 -0.005 0.000 2.325 34 Q HA 0.213 4.595 4.340 0.070 0.000 0.262 34 Q C -0.893 175.111 176.000 0.006 0.000 0.968 34 Q CA -1.647 54.169 55.803 0.021 0.000 0.877 34 Q CB 2.265 30.997 28.738 -0.011 0.000 1.253 34 Q HN -0.135 8.118 8.270 -0.028 0.000 0.448 35 V N 8.288 128.261 119.914 0.098 0.000 2.370 35 V HA -0.174 4.084 4.120 -0.009 -0.143 0.257 35 V C -0.024 176.069 176.094 -0.002 0.000 1.064 35 V CA 1.282 63.613 62.300 0.051 0.000 0.975 35 V CB -1.438 30.454 31.823 0.114 0.000 1.067 35 V HN 0.248 8.559 8.190 0.203 0.000 0.485 36 L N 7.383 128.582 121.223 -0.042 0.000 1.993 36 L HA -0.082 4.253 4.340 -0.008 0.000 0.206 36 L C 0.790 177.664 176.870 0.006 0.000 1.074 36 L CA 3.064 57.898 54.840 -0.009 0.000 0.746 36 L CB 0.246 42.320 42.059 0.025 0.000 0.896 36 L HN 0.729 8.899 8.230 -0.099 0.000 0.435 37 E N -4.784 115.431 120.200 0.024 0.000 2.303 37 E HA 0.169 4.541 4.350 0.036 0.000 0.254 37 E C -1.355 175.290 176.600 0.075 0.000 0.979 37 E CA -1.170 55.270 56.400 0.068 0.000 0.843 37 E CB 2.525 32.326 29.700 0.168 0.000 1.245 37 E HN -0.649 7.721 8.360 0.017 0.000 0.413 38 K N -0.966 119.504 120.400 0.117 0.000 2.588 38 K HA 0.147 4.571 4.320 0.173 0.000 0.250 38 K C -1.410 175.338 176.600 0.248 0.000 0.972 38 K CA -0.597 55.699 56.287 0.016 0.000 0.821 38 K CB 2.070 34.251 32.500 -0.531 0.000 1.249 38 K HN 0.105 8.446 8.250 0.152 0.000 0.442 39 Q N 3.599 123.694 119.800 0.493 0.000 2.221 39 Q HA 0.084 4.555 4.340 0.219 0.000 0.242 39 Q C 0.342 176.522 176.000 0.300 0.000 0.940 39 Q CA -0.861 55.141 55.803 0.332 0.000 0.896 39 Q CB 1.650 30.562 28.738 0.290 0.000 1.226 39 Q HN -0.014 8.741 8.270 0.809 0.000 0.463 40 E N 0.667 120.978 120.200 0.185 0.000 2.494 40 E HA -0.078 4.379 4.350 0.178 0.000 0.193 40 E C 0.067 176.766 176.600 0.166 0.000 1.074 40 E CA 1.661 58.157 56.400 0.160 0.000 0.867 40 E CB -0.474 29.285 29.700 0.099 0.000 0.924 40 E HN 0.459 8.900 8.360 0.136 0.000 0.502 41 S N -2.906 112.916 115.700 0.203 0.000 2.497 41 S HA 0.110 4.679 4.470 0.165 0.000 0.218 41 S C 0.296 175.026 174.600 0.216 0.000 1.023 41 S CA 0.310 58.637 58.200 0.212 0.000 0.913 41 S CB 1.040 64.380 63.200 0.234 0.000 0.800 41 S HN -0.041 8.307 8.310 0.234 0.102 0.505 42 G N -1.099 107.818 108.800 0.195 0.000 2.296 42 G HA2 -0.136 3.749 3.960 -0.125 0.000 0.188 42 G HA3 -0.136 3.681 3.960 -0.238 0.000 0.188 42 G C -2.495 172.155 174.900 -0.416 0.000 1.000 42 G CA -0.340 44.677 45.100 -0.139 0.000 0.672 42 G HN -0.750 7.723 8.290 0.305 0.000 0.483 43 W N 1.316 122.598 121.300 -0.030 0.000 2.332 43 W HA 0.214 4.916 4.660 -0.135 -0.124 0.306 43 W C -1.047 175.756 176.519 0.473 0.000 1.149 43 W CA -0.430 56.952 57.345 0.061 0.000 1.271 43 W CB 0.367 29.894 29.460 0.111 0.000 1.243 43 W HN -0.463 8.000 8.180 0.472 0.000 0.459 44 W N 3.646 125.145 121.300 0.331 0.000 2.570 44 W HA 0.311 5.229 4.660 0.430 0.000 0.337 44 W C -1.401 175.242 176.519 0.206 0.000 1.067 44 W CA -3.358 54.151 57.345 0.273 0.000 1.229 44 W CB 1.763 31.205 29.460 -0.030 0.000 1.355 44 W HN 1.046 9.169 8.180 0.058 0.091 0.555 45 Y N 3.304 123.538 120.300 -0.110 0.000 2.504 45 Y HA 0.069 4.265 4.550 -0.836 -0.148 0.351 45 Y C -1.025 174.681 175.900 -0.323 0.000 0.988 45 Y CA -0.661 56.980 58.100 -0.765 0.000 1.239 45 Y CB -0.472 37.037 38.460 -1.585 0.000 1.128 45 Y HN -0.228 8.073 8.280 0.211 0.105 0.525 46 V N 0.669 120.321 119.914 -0.436 0.000 2.966 46 V HA 0.891 5.103 4.120 -0.228 -0.229 0.317 46 V C -1.451 174.382 176.094 -0.436 0.000 1.070 46 V CA -3.365 58.744 62.300 -0.318 0.000 1.008 46 V CB 2.682 34.394 31.823 -0.185 0.000 1.070 46 V HN 0.992 8.954 8.190 -0.379 0.000 0.457 47 R N 0.780 121.137 120.500 -0.238 0.000 2.476 47 R HA 0.498 4.862 4.340 -0.222 -0.157 0.305 47 R C -1.823 174.494 176.300 0.029 0.000 0.965 47 R CA -1.221 54.782 56.100 -0.161 0.000 0.867 47 R CB 3.483 33.689 30.300 -0.156 0.000 1.176 47 R HN -0.084 8.088 8.270 -0.163 0.000 0.447 48 F N 9.426 129.316 119.950 -0.101 0.000 2.359 48 F HA 0.363 4.845 4.527 -0.075 0.000 0.370 48 F C -0.258 175.529 175.800 -0.022 0.000 1.077 48 F CA -2.446 55.526 58.000 -0.047 0.000 1.136 48 F CB 1.423 40.443 39.000 0.033 0.000 1.387 48 F HN 0.513 8.789 8.300 0.128 0.100 0.468 49 G N 7.952 116.584 108.800 -0.280 0.000 2.950 49 G HA2 -0.480 3.328 3.960 -0.253 0.000 0.299 49 G HA3 -0.480 3.204 3.960 -0.459 0.000 0.299 49 G C -0.476 174.332 174.900 -0.153 0.000 1.310 49 G CA 1.130 46.047 45.100 -0.305 0.000 0.994 49 G HN 0.053 8.257 8.290 -0.144 0.000 0.575 50 E N 3.829 123.951 120.200 -0.130 0.000 2.585 50 E HA 0.120 4.436 4.350 -0.056 0.000 0.206 50 E C -1.092 175.493 176.600 -0.025 0.000 1.007 50 E CA -0.540 55.822 56.400 -0.063 0.000 1.028 50 E CB 0.707 30.375 29.700 -0.053 0.000 1.087 50 E HN 0.050 8.307 8.360 -0.171 0.000 0.455 51 L N -2.311 118.903 121.223 -0.015 0.000 2.393 51 L HA 0.341 4.697 4.340 0.028 0.000 0.260 51 L C -2.224 174.632 176.870 -0.023 0.000 1.002 51 L CA -0.798 54.057 54.840 0.024 0.000 0.818 51 L CB 4.264 46.373 42.059 0.084 0.000 1.369 51 L HN -0.848 7.286 8.230 -0.036 0.075 0.412 52 E N 0.297 120.455 120.200 -0.070 0.000 2.260 52 E HA 0.696 4.960 4.350 -0.416 -0.164 0.266 52 E C -1.297 175.091 176.600 -0.353 0.000 0.887 52 E CA -1.325 54.839 56.400 -0.395 0.000 0.777 52 E CB 3.205 32.561 29.700 -0.573 0.000 1.205 52 E HN 0.317 8.687 8.360 0.016 0.000 0.414 53 G N 0.954 109.508 108.800 -0.410 0.000 2.642 53 G HA2 0.481 4.734 3.960 0.301 0.000 0.293 53 G HA3 0.481 4.626 3.960 0.142 -0.101 0.293 53 G C -2.634 172.257 174.900 -0.014 0.000 1.341 53 G CA -1.549 43.555 45.100 0.008 0.000 0.916 53 G HN 0.202 8.215 8.290 -0.462 0.000 0.474 54 W N 0.281 121.806 121.300 0.375 0.000 2.357 54 W HA 0.335 5.445 4.660 0.439 -0.187 0.317 54 W C -0.929 175.748 176.519 0.265 0.000 1.101 54 W CA -0.726 56.855 57.345 0.394 0.000 1.380 54 W CB -0.188 29.495 29.460 0.371 0.000 1.266 54 W HN 0.179 8.762 8.180 0.672 0.000 0.419 55 A N 4.784 127.700 122.820 0.161 0.000 2.340 55 A HA 0.544 4.398 4.320 -0.775 0.000 0.331 55 A C -2.776 174.521 177.584 -0.480 0.000 1.140 55 A CA -3.074 48.723 52.037 -0.400 0.000 0.801 55 A CB 2.091 20.841 19.000 -0.416 0.000 1.234 55 A HN 0.883 9.134 8.150 0.168 0.000 0.469 56 P HA 0.273 4.068 4.420 -1.324 -0.169 0.271 56 P C 0.616 177.378 177.300 -0.897 0.000 1.216 56 P CA -0.682 61.727 63.100 -1.151 0.000 0.771 56 P CB 0.696 31.728 31.700 -1.113 0.000 0.864 57 S N 3.369 118.267 115.700 -1.337 0.000 2.537 57 S HA -0.412 3.230 4.470 -1.381 0.000 0.240 57 S C 0.523 174.662 174.600 -0.768 0.000 0.981 57 S CA 2.550 59.877 58.200 -1.455 0.000 0.948 57 S CB 0.169 62.037 63.200 -2.220 0.000 0.759 57 S HN 0.500 7.909 8.310 -1.502 0.000 0.531 58 H N -0.828 118.023 119.070 -0.366 0.000 2.395 58 H HA -0.134 4.317 4.556 -0.176 0.000 0.299 58 H C 1.057 176.351 175.328 -0.056 0.000 1.070 58 H CA 2.432 58.386 56.048 -0.156 0.000 1.356 58 H CB -0.080 29.628 29.762 -0.090 0.000 1.401 58 H HN -0.054 7.626 8.280 -0.853 0.088 0.524 59 Y N -3.901 116.331 120.300 -0.114 0.000 2.457 59 Y HA -0.169 4.388 4.550 0.010 0.000 0.292 59 Y C -0.858 175.023 175.900 -0.032 0.000 1.125 59 Y CA 1.637 59.722 58.100 -0.026 0.000 1.254 59 Y CB 0.064 38.550 38.460 0.044 0.000 1.012 59 Y HN -0.736 7.758 8.280 0.356 0.000 0.555 60 L N -3.149 118.083 121.223 0.016 0.000 2.350 60 L HA 0.095 4.461 4.340 0.043 0.000 0.275 60 L C -0.128 176.771 176.870 0.049 0.000 1.099 60 L CA -0.662 54.171 54.840 -0.011 0.000 0.808 60 L CB 1.012 42.961 42.059 -0.183 0.000 1.149 60 L HN -0.867 7.176 8.230 -0.094 0.130 0.442 61 V N -0.108 119.888 119.914 0.137 0.000 2.465 61 V HA 0.180 4.356 4.120 0.094 0.000 0.279 61 V C -0.928 175.320 176.094 0.256 0.000 1.045 61 V CA -1.572 60.812 62.300 0.140 0.000 0.938 61 V CB 0.516 32.390 31.823 0.085 0.000 0.986 61 V HN -0.243 8.033 8.190 0.143 0.000 0.467 62 L N 4.770 126.120 121.223 0.212 0.000 2.317 62 L HA 0.303 4.835 4.340 0.320 0.000 0.281 62 L C 0.129 177.061 176.870 0.104 0.000 1.024 62 L CA -0.717 54.267 54.840 0.241 0.000 0.810 62 L CB 0.871 43.098 42.059 0.280 0.000 1.240 62 L HN 0.091 8.407 8.230 0.144 0.000 0.427 63 D N 2.662 123.088 120.400 0.044 0.000 2.551 63 D HA 0.057 4.705 4.640 0.013 0.000 0.223 63 D C -0.682 175.632 176.300 0.022 0.000 1.144 63 D CA 0.361 54.366 54.000 0.009 0.000 1.025 63 D CB -0.964 39.813 40.800 -0.038 0.000 1.085 63 D HN 0.180 8.559 8.370 0.015 0.000 0.506 64 E N 2.231 122.453 120.200 0.037 0.000 2.248 64 E HA 0.066 4.437 4.350 0.035 0.000 0.272 64 E C -1.275 175.338 176.600 0.023 0.000 1.008 64 E CA -1.012 55.410 56.400 0.036 0.000 0.856 64 E CB 2.577 32.307 29.700 0.050 0.000 1.120 64 E HN -0.346 8.005 8.360 0.042 0.035 0.397 65 N N 1.694 120.406 118.700 0.019 0.000 2.430 65 N HA -0.086 4.660 4.740 0.010 0.000 0.265 65 N C -0.813 174.706 175.510 0.014 0.000 1.100 65 N CA -0.011 53.047 53.050 0.013 0.000 0.961 65 N CB 0.543 39.036 38.487 0.011 0.000 1.075 65 N HN 0.096 8.489 8.380 0.022 0.000 0.478 66 E N 2.341 122.547 120.200 0.011 0.000 2.186 66 E HA 0.198 4.555 4.350 0.012 0.000 0.255 66 E C -1.249 175.356 176.600 0.008 0.000 0.881 66 E CA -0.973 55.434 56.400 0.011 0.000 0.752 66 E CB -0.607 29.100 29.700 0.011 0.000 1.176 66 E HN 0.263 8.629 8.360 0.009 0.000 0.421 67 Q N 3.206 123.011 119.800 0.007 0.000 2.798 67 Q HA 0.419 4.762 4.340 0.005 0.000 0.250 67 Q C -2.148 173.855 176.000 0.005 0.000 1.006 67 Q CA -2.791 53.015 55.803 0.006 0.000 0.759 67 Q CB 0.468 29.209 28.738 0.005 0.000 1.201 67 Q HN 0.303 8.579 8.270 0.009 0.000 0.486 68 P HA 0.075 4.499 4.420 0.005 0.000 0.264 68 P C -1.228 176.074 177.300 0.004 0.000 1.537 68 P CA -0.184 62.919 63.100 0.005 0.000 1.189 68 P CB -0.476 31.226 31.700 0.004 0.000 1.687 69 D N 5.355 125.758 120.400 0.004 0.000 2.210 69 D HA 0.104 4.746 4.640 0.003 0.000 0.249 69 D C -1.400 174.902 176.300 0.003 0.000 1.062 69 D CA -1.883 52.119 54.000 0.003 0.000 0.891 69 D CB 0.817 41.619 40.800 0.003 0.000 1.186 69 D HN -0.284 8.089 8.370 0.005 0.000 0.432 70 P HA -0.056 4.366 4.420 0.002 0.000 0.239 70 P C -1.063 176.238 177.300 0.003 0.000 1.184 70 P CA 0.138 63.239 63.100 0.002 0.000 0.760 70 P CB 0.189 31.890 31.700 0.002 0.000 0.884 71 S N -4.242 111.460 115.700 0.003 0.000 3.581 71 S HA -0.300 4.172 4.470 0.003 0.000 0.354 71 S C -0.346 174.255 174.600 0.003 0.000 1.059 71 S CA 0.766 58.968 58.200 0.003 0.000 1.060 71 S CB -0.820 62.382 63.200 0.003 0.000 0.908 71 S HN -0.138 8.077 8.310 0.003 0.097 0.475 72 G N -0.305 108.497 108.800 0.002 0.000 2.448 72 G HA2 0.075 4.036 3.960 0.002 0.000 0.309 72 G HA3 0.075 4.036 3.960 0.002 0.000 0.309 72 G C -1.460 173.441 174.900 0.002 0.000 1.027 72 G CA -0.311 44.790 45.100 0.002 0.000 1.104 72 G HN -0.136 8.142 8.290 0.002 0.013 0.428 73 K N 5.007 125.408 120.400 0.002 0.000 2.323 73 K HA 0.183 4.504 4.320 0.002 0.000 0.259 73 K C 0.170 176.771 176.600 0.002 0.000 0.947 73 K CA -0.818 55.470 56.287 0.002 0.000 0.819 73 K CB 1.879 34.380 32.500 0.002 0.000 1.109 73 K HN -0.163 8.088 8.250 0.002 0.000 0.429 74 E N 2.657 122.858 120.200 0.001 0.000 2.197 74 E HA -0.293 4.058 4.350 0.001 0.000 0.205 74 E C -0.160 176.441 176.600 0.001 0.000 1.029 74 E CA 1.846 58.247 56.400 0.001 0.000 0.828 74 E CB 0.301 30.002 29.700 0.001 0.000 0.737 74 E HN 0.253 8.614 8.360 0.001 0.000 0.464 75 S N -3.676 112.025 115.700 0.002 0.000 2.651 75 S HA 0.075 4.546 4.470 0.002 0.000 0.279 75 S C -1.418 173.183 174.600 0.002 0.000 1.148 75 S CA -1.096 57.105 58.200 0.002 0.000 0.837 75 S CB 3.360 66.561 63.200 0.001 0.000 1.138 75 S HN -0.581 7.712 8.310 0.002 0.018 0.478 76 G N -0.630 108.171 108.800 0.002 0.000 2.857 76 G HA2 0.234 4.195 3.960 0.002 0.000 0.217 76 G HA3 0.234 4.195 3.960 0.002 0.000 0.217 76 G C -2.181 172.720 174.900 0.002 0.000 1.357 76 G CA -1.468 43.633 45.100 0.002 0.000 1.033 76 G HN 0.133 8.424 8.290 0.002 0.000 0.571 77 P HA 0.093 4.515 4.420 0.002 0.000 0.259 77 P C -0.944 176.357 177.300 0.002 0.000 1.635 77 P CA -0.440 62.662 63.100 0.002 0.000 1.199 77 P CB -1.382 30.319 31.700 0.003 0.000 1.850 78 S N 5.116 120.817 115.700 0.002 0.000 2.687 78 S HA -0.267 4.204 4.470 0.002 0.000 0.248 78 S C 0.745 175.346 174.600 0.002 0.000 1.390 78 S CA 0.872 59.074 58.200 0.002 0.000 0.963 78 S CB 0.369 63.570 63.200 0.002 0.000 0.957 78 S HN -0.346 7.944 8.310 0.002 0.021 0.584 79 S N -2.607 113.094 115.700 0.002 0.000 3.682 79 S HA -0.152 4.319 4.470 0.002 0.000 0.354 79 S C -1.289 173.312 174.600 0.002 0.000 1.034 79 S CA 0.388 58.589 58.200 0.002 0.000 1.084 79 S CB -0.091 63.110 63.200 0.002 0.000 0.903 79 S HN 0.169 8.480 8.310 0.002 0.000 0.470 80 G N 0.000 108.801 108.800 0.002 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 80 G CA 0.000 45.101 45.100 0.002 0.000 0.502 80 G HN 0.000 8.285 8.290 0.002 0.006 0.925