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 1aou_1_F DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KLGRKDAERQ LLSFGNPRGT FLIRESETTK GAYSLSIRDW DATA SEQUENCE DDMKGDHVKH YKIRKLDNGG YYITTRAQFE TLQQLVQHYS ERAAGLSSRL DATA SEQUENCE VVPSHK 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 S HA 0.000 4.481 4.470 0.018 0.000 0.327 1 S C 0.000 174.552 174.600 -0.080 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 I N -0.679 119.775 120.570 -0.193 0.000 2.288 2 I HA -0.349 3.769 4.170 -0.088 0.000 0.206 2 I C 0.600 176.663 176.117 -0.090 0.000 0.973 2 I CA 1.318 62.517 61.300 -0.168 0.000 1.310 2 I CB -0.601 37.223 38.000 -0.293 0.000 1.026 2 I HN -0.188 7.859 8.210 -0.271 0.000 0.380 3 Q N 0.344 120.025 119.800 -0.199 0.000 1.786 3 Q HA -0.198 4.157 4.340 0.026 0.000 0.353 3 Q C -0.733 175.178 176.000 -0.149 0.000 0.943 3 Q CA 1.694 57.415 55.803 -0.138 0.000 0.879 3 Q CB 0.631 29.119 28.738 -0.417 0.000 1.049 3 Q HN -0.124 7.854 8.270 -0.486 0.000 0.435 4 A N -4.750 117.940 122.820 -0.216 0.000 1.459 4 A HA 0.104 4.375 4.320 -0.082 0.000 0.204 4 A C -2.027 175.436 177.584 -0.201 0.000 1.955 4 A CA 0.674 52.628 52.037 -0.137 0.000 1.576 4 A CB 1.435 20.367 19.000 -0.113 0.000 1.510 4 A HN 0.037 7.951 8.150 -0.393 0.000 0.301 5 E N -4.884 115.150 120.200 -0.278 0.000 2.825 5 E HA -0.001 4.415 4.350 -0.380 -0.294 0.118 5 E C -1.275 175.218 176.600 -0.178 0.000 0.893 5 E CA 0.159 56.348 56.400 -0.352 0.000 1.519 5 E CB -0.880 28.524 29.700 -0.493 0.000 0.905 5 E HN 0.074 8.249 8.360 -0.308 0.000 0.343 6 E N 0.292 120.376 120.200 -0.193 0.000 2.152 6 E HA 0.050 4.456 4.350 0.093 0.000 0.195 6 E C 0.121 176.820 176.600 0.164 0.000 0.934 6 E CA 1.508 57.913 56.400 0.008 0.000 0.869 6 E CB 0.428 30.140 29.700 0.021 0.000 0.842 6 E HN 0.389 8.497 8.360 -0.420 0.000 0.472 7 W N -6.450 114.982 121.300 0.219 0.000 2.862 7 W HA 0.242 5.084 4.660 0.197 -0.063 0.376 7 W C -2.389 174.269 176.519 0.230 0.000 1.028 7 W CA -1.509 55.954 57.345 0.197 0.000 1.757 7 W CB 0.674 30.212 29.460 0.130 0.000 1.128 7 W HN -0.449 7.213 8.180 -0.862 0.000 0.566 8 Y N -1.982 118.179 120.300 -0.232 0.000 2.401 8 Y HA 0.172 5.023 4.550 0.122 -0.228 0.330 8 Y C -2.806 173.177 175.900 0.138 0.000 1.071 8 Y CA -1.518 56.504 58.100 -0.131 0.000 1.049 8 Y CB 2.713 40.746 38.460 -0.711 0.000 1.239 8 Y HN -0.684 7.370 8.280 -0.281 0.057 0.437 9 F N 5.724 125.136 119.950 -0.898 0.000 2.500 9 F HA 0.166 4.291 4.527 -0.670 0.000 0.285 9 F C 0.440 175.615 175.800 -1.041 0.000 1.088 9 F CA -0.667 56.862 58.000 -0.785 0.000 1.432 9 F CB 2.910 41.681 39.000 -0.381 0.000 1.131 9 F HN -0.108 8.069 8.300 -0.204 0.000 0.582 10 G N -2.602 105.692 108.800 -0.844 0.000 2.152 10 G HA2 -0.121 3.781 3.960 -0.097 0.000 0.058 10 G HA3 -0.121 3.733 3.960 -0.177 0.000 0.058 10 G C -2.268 172.715 174.900 0.138 0.000 0.966 10 G CA -0.083 44.850 45.100 -0.277 0.000 1.149 10 G HN -0.835 7.093 8.290 -0.604 0.000 0.402 11 K N 1.835 122.279 120.400 0.074 0.000 2.457 11 K HA 0.161 4.595 4.320 0.066 -0.074 0.226 11 K C -1.491 175.131 176.600 0.036 0.000 1.114 11 K CA -0.791 55.529 56.287 0.055 0.000 1.089 11 K CB -0.926 31.586 32.500 0.021 0.000 1.739 11 K HN 0.007 8.274 8.250 0.029 0.000 0.473 12 L N 1.192 122.448 121.223 0.056 0.000 2.331 12 L HA 0.398 4.752 4.340 0.024 0.000 0.268 12 L C -0.688 176.194 176.870 0.020 0.000 1.015 12 L CA -1.854 53.007 54.840 0.034 0.000 0.807 12 L CB 2.869 44.949 42.059 0.035 0.000 1.293 12 L HN -0.456 7.790 8.230 0.096 0.042 0.451 13 G N -0.642 108.156 108.800 -0.002 0.000 2.971 13 G HA2 0.249 4.196 3.960 -0.022 0.000 0.235 13 G HA3 0.249 4.189 3.960 -0.033 0.000 0.235 13 G C -0.442 174.425 174.900 -0.056 0.000 1.351 13 G CA -0.454 44.630 45.100 -0.027 0.000 1.039 13 G HN 0.046 8.336 8.290 -0.002 0.000 0.563 14 R N -2.203 118.223 120.500 -0.123 0.000 2.246 14 R HA -0.078 4.123 4.340 -0.233 0.000 0.199 14 R C 2.320 178.557 176.300 -0.106 0.000 0.984 14 R CA 2.147 58.100 56.100 -0.244 0.000 1.015 14 R CB 0.218 30.227 30.300 -0.486 0.000 0.930 14 R HN 0.286 8.486 8.270 -0.117 0.000 0.475 15 K N 0.329 120.693 120.400 -0.060 0.000 2.062 15 K HA -0.194 4.120 4.320 -0.012 0.000 0.205 15 K C 1.736 178.341 176.600 0.009 0.000 1.051 15 K CA 3.085 59.361 56.287 -0.018 0.000 0.941 15 K CB -0.259 32.231 32.500 -0.017 0.000 0.719 15 K HN 0.221 8.394 8.250 -0.065 0.039 0.440 16 D N -2.145 118.257 120.400 0.003 0.000 2.149 16 D HA -0.178 4.477 4.640 0.025 0.000 0.206 16 D C 1.555 177.857 176.300 0.003 0.000 0.967 16 D CA 3.105 57.114 54.000 0.015 0.000 0.848 16 D CB 0.042 40.854 40.800 0.019 0.000 0.998 16 D HN -0.110 8.255 8.370 -0.009 0.000 0.474 17 A N -0.345 122.465 122.820 -0.016 0.000 1.915 17 A HA -0.410 3.782 4.320 -0.214 0.000 0.220 17 A C 1.908 179.501 177.584 0.014 0.000 1.198 17 A CA 3.398 55.404 52.037 -0.051 0.000 0.647 17 A CB -0.502 18.536 19.000 0.063 0.000 0.825 17 A HN -0.464 7.678 8.150 -0.013 0.000 0.456 18 E N -3.056 117.213 120.200 0.116 0.000 2.150 18 E HA -0.331 4.064 4.350 0.075 0.000 0.193 18 E C 2.111 178.753 176.600 0.070 0.000 0.985 18 E CA 2.349 58.814 56.400 0.108 0.000 0.814 18 E CB -0.738 29.055 29.700 0.155 0.000 0.752 18 E HN -0.569 7.875 8.360 0.134 -0.003 0.466 19 R N -0.409 120.126 120.500 0.059 0.000 2.089 19 R HA -0.252 4.128 4.340 0.067 0.000 0.222 19 R C 2.228 178.574 176.300 0.077 0.000 1.151 19 R CA 2.701 58.838 56.100 0.062 0.000 0.908 19 R CB -0.412 29.919 30.300 0.051 0.000 0.813 19 R HN -0.630 7.558 8.270 0.052 0.114 0.440 20 Q N -2.381 117.465 119.800 0.078 0.000 2.182 20 Q HA -0.293 4.139 4.340 0.153 0.000 0.213 20 Q C 3.237 179.342 176.000 0.175 0.000 1.000 20 Q CA 2.947 58.833 55.803 0.138 0.000 0.889 20 Q CB -0.629 28.227 28.738 0.197 0.000 0.932 20 Q HN -0.201 8.105 8.270 0.060 0.000 0.415 21 L N -0.308 120.962 121.223 0.078 0.000 1.989 21 L HA -0.253 4.176 4.340 0.147 0.000 0.211 21 L C 2.265 179.206 176.870 0.118 0.000 1.071 21 L CA 3.065 57.958 54.840 0.089 0.000 0.749 21 L CB 0.102 42.158 42.059 -0.005 0.000 0.890 21 L HN -0.491 7.736 8.230 0.011 0.009 0.431 22 L N -7.169 114.110 121.223 0.093 0.000 2.627 22 L HA 0.006 4.389 4.340 0.071 0.000 0.232 22 L C 0.748 177.670 176.870 0.086 0.000 1.150 22 L CA 0.735 55.625 54.840 0.083 0.000 0.917 22 L CB -0.473 41.634 42.059 0.081 0.000 1.104 22 L HN -0.469 7.809 8.230 0.080 0.000 0.445 23 S N -2.289 113.487 115.700 0.127 0.000 3.031 23 S HA 0.151 4.676 4.470 0.092 0.000 0.253 23 S C -0.861 173.877 174.600 0.229 0.000 0.996 23 S CA -0.538 57.740 58.200 0.130 0.000 1.098 23 S CB 1.140 64.403 63.200 0.105 0.000 1.042 23 S HN -0.122 8.039 8.310 0.156 0.243 0.593 24 F N 1.878 121.852 119.950 0.041 0.000 2.711 24 F HA 0.173 4.726 4.527 0.043 0.000 0.296 24 F C 0.270 176.086 175.800 0.027 0.000 1.096 24 F CA 0.081 58.111 58.000 0.050 0.000 1.280 24 F CB 2.489 41.548 39.000 0.099 0.000 1.060 24 F HN -0.751 7.705 8.300 0.260 0.000 0.608 25 G N -0.018 108.714 108.800 -0.113 0.000 2.163 25 G HA2 -0.369 3.500 3.960 -0.153 0.000 0.213 25 G HA3 -0.369 3.404 3.960 -0.312 0.000 0.213 25 G C -0.836 173.888 174.900 -0.293 0.000 0.991 25 G CA -0.200 44.752 45.100 -0.246 0.000 0.653 25 G HN 0.109 8.416 8.290 0.030 0.000 0.518 26 N N 1.221 119.780 118.700 -0.235 0.000 2.524 26 N HA 0.364 5.028 4.740 -0.126 0.000 0.283 26 N C -1.766 173.723 175.510 -0.034 0.000 1.142 26 N CA -1.503 51.483 53.050 -0.108 0.000 0.984 26 N CB 1.641 40.153 38.487 0.042 0.000 1.155 26 N HN -0.185 8.069 8.380 -0.134 0.046 0.467 27 P HA 0.200 4.574 4.420 -0.078 0.000 0.276 27 P C -1.168 176.165 177.300 0.055 0.000 1.261 27 P CA -0.705 62.389 63.100 -0.011 0.000 0.800 27 P CB 1.029 32.728 31.700 -0.002 0.000 1.066 28 R N -3.428 117.127 120.500 0.092 0.000 3.026 28 R HA -0.483 3.950 4.340 0.072 -0.050 0.284 28 R C 1.558 177.913 176.300 0.092 0.000 1.013 28 R CA 1.092 57.255 56.100 0.105 0.000 1.188 28 R CB -0.361 30.045 30.300 0.177 0.000 1.151 28 R HN -0.074 8.255 8.270 0.098 0.000 0.514 29 G N -2.431 106.392 108.800 0.038 0.000 2.162 29 G HA2 -0.355 3.806 3.960 0.335 0.000 0.260 29 G HA3 -0.355 3.780 3.960 0.292 0.000 0.260 29 G C -0.235 174.792 174.900 0.211 0.000 0.976 29 G CA 0.755 45.979 45.100 0.207 0.000 0.655 29 G HN 0.334 8.590 8.290 -0.056 0.000 0.533 30 T N 4.353 118.913 114.554 0.010 0.000 3.414 30 T HA 0.035 4.533 4.350 0.246 0.000 0.304 30 T C -1.208 173.493 174.700 0.002 0.000 1.241 30 T CA 0.261 62.423 62.100 0.104 0.000 1.076 30 T CB -1.355 67.567 68.868 0.091 0.000 1.134 30 T HN -0.620 7.513 8.240 -0.062 0.069 0.759 31 F N 7.060 127.097 119.950 0.145 0.000 2.600 31 F HA 0.096 4.870 4.527 0.110 -0.181 0.345 31 F C -0.165 175.740 175.800 0.175 0.000 1.271 31 F CA -0.435 57.651 58.000 0.144 0.000 1.138 31 F CB -1.614 37.476 39.000 0.150 0.000 1.449 31 F HN -0.149 8.675 8.300 0.754 -0.072 0.645 32 L N 1.706 123.013 121.223 0.140 0.000 2.466 32 L HA 0.118 4.502 4.340 0.130 0.033 0.257 32 L C -1.193 175.761 176.870 0.139 0.000 1.189 32 L CA -0.221 54.629 54.840 0.017 0.000 0.813 32 L CB 1.756 43.544 42.059 -0.452 0.000 1.118 32 L HN 0.065 8.239 8.230 0.007 0.060 0.471 33 I N -1.600 119.075 120.570 0.175 0.000 3.067 33 I HA 0.564 4.964 4.170 0.261 -0.073 0.312 33 I C -1.302 174.958 176.117 0.238 0.000 1.073 33 I CA -1.871 59.601 61.300 0.287 0.000 1.016 33 I CB 3.861 42.156 38.000 0.490 0.000 1.227 33 I HN -0.010 8.287 8.210 0.112 -0.020 0.456 34 R N -2.265 118.482 120.500 0.411 0.000 3.112 34 R HA 0.390 5.224 4.340 0.455 -0.221 0.271 34 R C -2.276 174.316 176.300 0.487 0.000 1.008 34 R CA -0.999 55.346 56.100 0.408 0.000 0.903 34 R CB 2.151 32.541 30.300 0.149 0.000 1.267 34 R HN 0.194 8.667 8.270 0.483 0.087 0.514 35 E N 1.221 121.549 120.200 0.212 0.000 2.376 35 E HA -0.063 4.271 4.350 -0.313 -0.172 0.266 35 E C -0.232 176.369 176.600 0.001 0.000 1.009 35 E CA 0.236 56.575 56.400 -0.101 0.000 0.902 35 E CB 0.868 30.442 29.700 -0.210 0.000 0.972 35 E HN -0.295 8.241 8.360 0.199 -0.057 0.439 36 S N 4.905 120.607 115.700 0.004 0.000 2.505 36 S HA -0.098 4.380 4.470 0.014 0.000 0.276 36 S C 0.118 174.704 174.600 -0.023 0.000 1.274 36 S CA 0.576 58.780 58.200 0.007 0.000 1.053 36 S CB 0.696 63.908 63.200 0.020 0.000 0.919 36 S HN 0.134 8.370 8.310 -0.011 0.068 0.490 37 E N 4.498 124.683 120.200 -0.025 0.000 2.403 37 E HA -0.002 4.330 4.350 -0.030 0.000 0.187 37 E C 0.268 176.853 176.600 -0.025 0.000 1.073 37 E CA 0.749 57.133 56.400 -0.028 0.000 0.888 37 E CB -0.562 29.121 29.700 -0.027 0.000 1.035 37 E HN 0.538 8.883 8.360 -0.025 0.000 0.471 38 T N -1.612 112.929 114.554 -0.022 0.000 2.894 38 T HA 0.001 4.339 4.350 -0.020 0.000 0.258 38 T C 0.127 174.819 174.700 -0.013 0.000 1.043 38 T CA 2.052 64.142 62.100 -0.018 0.000 1.141 38 T CB 0.621 69.480 68.868 -0.015 0.000 0.873 38 T HN -0.247 7.869 8.240 -0.020 0.111 0.449 39 T N 0.007 114.554 114.554 -0.012 0.000 2.844 39 T HA 0.277 4.623 4.350 -0.007 0.000 0.274 39 T C 0.418 175.108 174.700 -0.017 0.000 0.991 39 T CA -2.019 60.075 62.100 -0.010 0.000 0.983 39 T CB 1.533 70.398 68.868 -0.004 0.000 1.310 39 T HN -0.750 7.481 8.240 -0.014 0.000 0.596 40 K N -0.405 119.986 120.400 -0.015 0.000 2.144 40 K HA -0.259 4.051 4.320 -0.016 0.000 0.209 40 K C 0.163 176.745 176.600 -0.031 0.000 1.047 40 K CA 1.475 57.751 56.287 -0.019 0.000 0.927 40 K CB -0.045 32.447 32.500 -0.015 0.000 0.716 40 K HN 0.206 8.450 8.250 -0.010 0.000 0.454 41 G N -3.137 105.638 108.800 -0.041 0.000 3.405 41 G HA2 0.003 4.075 3.960 -0.071 0.000 0.237 41 G HA3 0.003 3.917 3.960 -0.077 0.000 0.237 41 G C -1.766 173.075 174.900 -0.098 0.000 3.921 41 G CA -0.671 44.385 45.100 -0.072 0.000 0.434 41 G HN -0.676 7.579 8.290 -0.033 0.016 0.286 42 A N 2.183 124.962 122.820 -0.069 0.000 2.445 42 A HA 0.430 4.725 4.320 -0.041 0.000 0.270 42 A C -1.503 176.044 177.584 -0.063 0.000 1.495 42 A CA -0.588 51.425 52.037 -0.041 0.000 0.840 42 A CB 1.806 20.808 19.000 0.003 0.000 1.472 42 A HN -0.390 7.732 8.150 -0.047 0.000 0.541 43 Y N -1.705 118.640 120.300 0.075 0.000 2.772 43 Y HA 0.269 4.978 4.550 0.146 -0.072 0.324 43 Y C -1.140 174.825 175.900 0.108 0.000 1.169 43 Y CA -0.829 57.352 58.100 0.134 0.000 1.198 43 Y CB 4.325 42.915 38.460 0.217 0.000 1.402 43 Y HN -0.002 8.383 8.280 0.176 0.000 0.577 44 S N -3.088 112.917 115.700 0.509 0.000 2.587 44 S HA 0.198 5.033 4.470 0.233 -0.225 0.269 44 S C -2.068 172.693 174.600 0.269 0.000 1.154 44 S CA -0.294 58.082 58.200 0.294 0.000 0.824 44 S CB 3.281 66.622 63.200 0.236 0.000 1.118 44 S HN 0.144 8.899 8.310 0.741 0.000 0.462 45 L N 3.130 124.512 121.223 0.266 0.000 2.470 45 L HA 0.448 5.117 4.340 0.264 -0.171 0.256 45 L C -0.940 176.109 176.870 0.298 0.000 1.357 45 L CA -0.921 54.089 54.840 0.282 0.000 0.902 45 L CB 1.861 44.081 42.059 0.268 0.000 1.121 45 L HN -0.065 8.242 8.230 0.277 0.090 0.507 46 S N 4.309 120.132 115.700 0.206 0.000 2.580 46 S HA 0.210 4.830 4.470 0.003 -0.148 0.266 46 S C -0.650 173.911 174.600 -0.066 0.000 1.354 46 S CA 0.809 59.044 58.200 0.059 0.000 1.008 46 S CB 0.667 63.917 63.200 0.084 0.000 0.898 46 S HN 0.170 8.549 8.310 0.187 0.043 0.555 47 I N -6.987 113.407 120.570 -0.293 0.000 2.610 47 I HA 0.469 4.486 4.170 -0.493 -0.143 0.289 47 I C -2.058 173.816 176.117 -0.405 0.000 1.163 47 I CA -1.646 59.354 61.300 -0.500 0.000 1.044 47 I CB 4.495 42.008 38.000 -0.812 0.000 1.251 47 I HN 0.381 8.316 8.210 -0.458 0.000 0.424 48 R N 5.807 126.116 120.500 -0.317 0.000 2.298 48 R HA 0.176 4.609 4.340 -0.104 -0.155 0.310 48 R C -1.631 174.606 176.300 -0.106 0.000 1.068 48 R CA -0.120 55.897 56.100 -0.137 0.000 0.957 48 R CB 1.044 31.322 30.300 -0.037 0.000 1.003 48 R HN 0.054 7.998 8.270 -0.338 0.123 0.454 49 D N 5.778 126.167 120.400 -0.018 0.000 2.938 49 D HA 0.156 4.820 4.640 0.040 0.000 0.369 49 D C -1.454 174.911 176.300 0.108 0.000 1.301 49 D CA -1.781 52.238 54.000 0.030 0.000 0.805 49 D CB 0.571 41.360 40.800 -0.019 0.000 1.161 49 D HN -0.381 7.993 8.370 0.007 0.000 0.474 50 W N -0.199 121.081 121.300 -0.033 0.000 2.073 50 W HA -0.247 4.469 4.660 -0.092 -0.112 0.358 50 W C -1.480 175.019 176.519 -0.033 0.000 1.321 50 W CA 1.555 58.867 57.345 -0.055 0.000 1.317 50 W CB 0.846 30.269 29.460 -0.062 0.000 1.226 50 W HN -0.306 8.062 8.180 0.312 0.000 0.622 51 D N 1.070 120.286 120.400 -1.973 0.000 2.602 51 D HA 0.211 4.042 4.640 -1.349 0.000 0.236 51 D C -1.321 173.397 176.300 -2.635 0.000 1.209 51 D CA -0.431 52.454 54.000 -1.859 0.000 0.831 51 D CB 4.008 44.350 40.800 -0.763 0.000 1.478 51 D HN -0.164 6.558 8.370 -2.748 0.000 0.438 52 D N -0.014 119.547 120.400 -1.399 0.000 2.504 52 D HA -0.012 4.656 4.640 0.047 0.000 0.243 52 D C -1.006 175.159 176.300 -0.226 0.000 1.203 52 D CA 0.800 54.582 54.000 -0.363 0.000 0.847 52 D CB -0.981 39.891 40.800 0.120 0.000 0.973 52 D HN 0.423 8.260 8.370 -0.888 0.000 0.490 53 M N -5.791 113.598 119.600 -0.352 0.000 5.138 53 M HA 0.199 4.615 4.480 -0.107 0.000 0.619 53 M C -1.080 175.106 176.300 -0.190 0.000 2.259 53 M CA -0.067 55.123 55.300 -0.184 0.000 0.432 53 M CB 0.120 32.637 32.600 -0.138 0.000 1.469 53 M HN -0.663 7.149 8.290 -0.602 0.116 0.661 54 K N -3.321 116.934 120.400 -0.241 0.000 1.615 54 K HA 0.190 4.450 4.320 -0.100 0.000 0.100 54 K C 0.160 176.615 176.600 -0.241 0.000 2.253 54 K CA -0.012 56.164 56.287 -0.186 0.000 1.055 54 K CB 1.092 33.499 32.500 -0.156 0.000 2.464 54 K HN -0.048 8.029 8.250 -0.287 0.000 0.379 55 G N 1.057 109.645 108.800 -0.354 0.000 2.362 55 G HA2 -0.276 3.781 3.960 0.161 0.000 0.517 55 G HA3 -0.276 3.582 3.960 -0.170 0.000 0.517 55 G C -3.029 171.704 174.900 -0.279 0.000 1.256 55 G CA -0.559 44.441 45.100 -0.167 0.000 1.027 55 G HN -0.734 7.229 8.290 -0.545 0.000 0.491 56 D N -1.722 118.720 120.400 0.070 0.000 2.387 56 D HA 0.429 5.290 4.640 0.368 0.000 0.251 56 D C -0.929 175.221 176.300 -0.250 0.000 1.141 56 D CA -0.686 53.405 54.000 0.152 0.000 0.987 56 D CB 1.750 42.690 40.800 0.233 0.000 1.116 56 D HN 0.274 8.692 8.370 0.081 0.000 0.491 57 H N -4.410 114.712 119.070 0.088 0.000 2.883 57 H HA 0.017 4.587 4.556 0.022 0.000 0.277 57 H C -2.050 173.260 175.328 -0.030 0.000 1.451 57 H CA -0.596 55.459 56.048 0.012 0.000 1.157 57 H CB 3.779 33.522 29.762 -0.031 0.000 1.851 57 H HN -0.192 8.183 8.280 0.158 0.000 0.566 58 V N -0.610 119.348 119.914 0.073 0.000 2.739 58 V HA 0.412 4.649 4.120 -0.173 -0.220 0.293 58 V C -1.621 174.230 176.094 -0.405 0.000 1.199 58 V CA -1.016 61.191 62.300 -0.156 0.000 0.931 58 V CB 2.586 34.348 31.823 -0.102 0.000 1.052 58 V HN 0.189 8.434 8.190 0.092 0.000 0.441 59 K N 5.110 125.205 120.400 -0.508 0.000 2.526 59 K HA 0.357 4.481 4.320 -0.327 0.000 0.256 59 K C -1.578 174.410 176.600 -1.020 0.000 1.035 59 K CA -1.605 54.364 56.287 -0.531 0.000 1.011 59 K CB 2.778 35.124 32.500 -0.257 0.000 1.343 59 K HN 0.497 8.513 8.250 -0.390 0.000 0.510 60 H N -5.154 113.824 119.070 -0.153 0.000 3.079 60 H HA 0.249 4.962 4.556 0.027 -0.141 0.356 60 H C -1.109 174.095 175.328 -0.206 0.000 1.221 60 H CA -0.473 55.527 56.048 -0.080 0.000 1.185 60 H CB 3.046 32.780 29.762 -0.047 0.000 1.882 60 H HN 0.069 8.220 8.280 -0.214 0.000 0.543 61 Y N 1.310 121.728 120.300 0.197 0.000 2.686 61 Y HA 0.033 4.662 4.550 0.131 0.000 0.331 61 Y C -0.763 175.201 175.900 0.108 0.000 0.996 61 Y CA -1.090 57.097 58.100 0.146 0.000 1.293 61 Y CB 0.863 39.419 38.460 0.161 0.000 1.092 61 Y HN -0.020 8.345 8.280 0.352 0.127 0.524 62 K N 5.871 126.374 120.400 0.171 0.000 2.440 62 K HA -0.244 4.149 4.320 0.121 0.000 0.275 62 K C -1.336 175.305 176.600 0.068 0.000 1.082 62 K CA 0.841 57.192 56.287 0.108 0.000 1.135 62 K CB -0.504 32.028 32.500 0.053 0.000 0.864 62 K HN 0.457 8.772 8.250 0.109 0.000 0.479 63 I N 6.996 127.620 120.570 0.090 0.000 2.396 63 I HA -0.064 4.048 4.170 -0.096 0.000 0.292 63 I C -1.395 174.681 176.117 -0.068 0.000 0.999 63 I CA 0.017 61.326 61.300 0.015 0.000 1.310 63 I CB 1.065 39.164 38.000 0.164 0.000 1.404 63 I HN 0.029 8.300 8.210 0.158 0.034 0.496 64 R N 6.759 127.039 120.500 -0.366 0.000 2.686 64 R HA 0.431 4.709 4.340 -0.103 0.000 0.283 64 R C -2.677 173.505 176.300 -0.196 0.000 0.978 64 R CA -2.724 53.206 56.100 -0.285 0.000 0.897 64 R CB 4.038 34.173 30.300 -0.275 0.000 1.192 64 R HN -0.159 7.728 8.270 -0.639 0.000 0.457 65 K N 2.751 123.050 120.400 -0.169 0.000 2.274 65 K HA 0.339 4.662 4.320 -0.211 -0.129 0.262 65 K C -1.417 175.160 176.600 -0.039 0.000 0.961 65 K CA -1.185 54.901 56.287 -0.335 0.000 0.833 65 K CB 1.859 33.720 32.500 -1.066 0.000 1.102 65 K HN 0.123 8.290 8.250 -0.138 0.000 0.436 66 L N 5.400 126.650 121.223 0.045 0.000 2.326 66 L HA 0.154 4.499 4.340 0.009 0.000 0.278 66 L C 0.891 177.746 176.870 -0.025 0.000 1.092 66 L CA -1.786 53.050 54.840 -0.007 0.000 0.810 66 L CB 0.218 42.228 42.059 -0.082 0.000 1.153 66 L HN 0.263 8.479 8.230 0.103 0.076 0.439 67 D N 4.397 124.785 120.400 -0.020 0.000 2.312 67 D HA -0.154 4.483 4.640 -0.006 0.000 0.211 67 D C 0.150 176.445 176.300 -0.007 0.000 0.964 67 D CA 2.326 56.320 54.000 -0.010 0.000 0.877 67 D CB 0.133 40.929 40.800 -0.006 0.000 0.924 67 D HN 0.560 8.919 8.370 -0.018 0.000 0.515 68 N N -2.408 116.280 118.700 -0.020 0.000 2.467 68 N HA -0.104 4.626 4.740 -0.016 0.000 0.184 68 N C -0.522 174.975 175.510 -0.022 0.000 1.106 68 N CA 0.264 53.300 53.050 -0.024 0.000 0.892 68 N CB 1.070 39.533 38.487 -0.041 0.000 0.969 68 N HN 0.122 8.431 8.380 -0.029 0.053 0.454 69 G N -1.802 106.991 108.800 -0.011 0.000 3.064 69 G HA2 0.300 4.261 3.960 0.002 0.000 0.151 69 G HA3 0.300 4.250 3.960 -0.016 0.000 0.151 69 G C -1.644 173.292 174.900 0.059 0.000 1.489 69 G CA 0.360 45.463 45.100 0.005 0.000 1.066 69 G HN -0.224 7.863 8.290 -0.010 0.196 0.740 70 G N -0.314 108.545 108.800 0.098 0.000 3.454 70 G HA2 0.423 4.507 3.960 0.206 0.000 0.162 70 G HA3 0.423 4.779 3.960 0.304 -0.213 0.162 70 G C -2.512 172.526 174.900 0.229 0.000 1.223 70 G CA 0.514 45.751 45.100 0.229 0.000 1.394 70 G HN -0.328 8.006 8.290 0.073 0.000 0.709 71 Y N -0.641 119.790 120.300 0.219 0.000 2.650 71 Y HA 0.667 5.525 4.550 0.275 -0.142 0.331 71 Y C -1.215 174.929 175.900 0.406 0.000 1.082 71 Y CA -1.324 56.926 58.100 0.250 0.000 1.171 71 Y CB 4.773 43.285 38.460 0.088 0.000 1.326 71 Y HN -0.449 8.061 8.280 0.583 0.120 0.513 72 Y N -7.723 112.724 120.300 0.245 0.000 2.288 72 Y HA 0.269 5.116 4.550 0.298 -0.119 0.319 72 Y C -2.070 173.938 175.900 0.180 0.000 1.349 72 Y CA -0.331 57.901 58.100 0.219 0.000 1.287 72 Y CB -0.114 38.440 38.460 0.157 0.000 1.296 72 Y HN 0.079 8.444 8.280 0.142 0.000 0.431 73 I N 3.618 124.220 120.570 0.054 0.000 2.716 73 I HA 0.044 4.287 4.170 -0.130 -0.151 0.259 73 I C -0.068 176.136 176.117 0.145 0.000 1.172 73 I CA 1.445 62.752 61.300 0.013 0.000 1.478 73 I CB 1.033 39.093 38.000 0.099 0.000 1.104 73 I HN 0.159 8.517 8.210 0.247 0.000 0.439 74 T N -3.251 111.490 114.554 0.312 0.000 2.912 74 T HA 0.228 4.794 4.350 0.360 0.000 0.299 74 T C 0.105 175.083 174.700 0.464 0.000 1.052 74 T CA -1.994 60.322 62.100 0.359 0.000 0.996 74 T CB 2.778 71.777 68.868 0.217 0.000 1.070 74 T HN -0.651 7.776 8.240 0.353 0.024 0.465 75 T N 2.453 117.207 114.554 0.333 0.000 3.139 75 T HA -0.178 4.107 4.350 -0.108 0.000 0.267 75 T C 0.753 175.475 174.700 0.036 0.000 1.164 75 T CA 1.762 63.899 62.100 0.062 0.000 1.075 75 T CB -0.542 68.308 68.868 -0.028 0.000 0.904 75 T HN 0.365 8.790 8.240 0.308 0.000 0.540 76 R N -0.444 120.106 120.500 0.084 0.000 2.310 76 R HA -0.009 4.330 4.340 -0.001 0.000 0.202 76 R C -0.616 175.695 176.300 0.018 0.000 0.933 76 R CA 0.314 56.432 56.100 0.030 0.000 1.054 76 R CB 0.719 31.038 30.300 0.032 0.000 0.985 76 R HN -0.393 7.868 8.270 0.138 0.092 0.489 77 A N -0.736 122.135 122.820 0.086 0.000 2.667 77 A HA 0.324 4.596 4.320 -0.080 0.000 0.291 77 A C -2.443 175.288 177.584 0.245 0.000 1.123 77 A CA 0.342 52.425 52.037 0.077 0.000 0.832 77 A CB 1.355 20.429 19.000 0.123 0.000 1.396 77 A HN -0.349 7.841 8.150 0.160 0.057 0.401 78 Q N 2.634 122.455 119.800 0.036 0.000 2.286 78 Q HA 0.821 5.612 4.340 0.524 -0.136 0.250 78 Q C -1.144 174.802 176.000 -0.089 0.000 1.021 78 Q CA -1.300 54.631 55.803 0.212 0.000 0.930 78 Q CB 2.854 31.647 28.738 0.092 0.000 1.266 78 Q HN -0.102 8.081 8.270 -0.144 0.000 0.491 79 F N -1.601 118.425 119.950 0.128 0.000 3.305 79 F HA 0.258 4.807 4.527 0.037 0.000 0.330 79 F C -0.417 175.452 175.800 0.114 0.000 1.233 79 F CA -0.771 57.274 58.000 0.075 0.000 0.962 79 F CB 3.024 42.044 39.000 0.032 0.000 1.540 79 F HN 0.217 8.780 8.300 0.458 0.012 0.524 80 E N -3.289 117.095 120.200 0.306 0.000 2.372 80 E HA 0.068 4.550 4.350 0.220 0.000 0.201 80 E C -0.490 176.241 176.600 0.218 0.000 0.938 80 E CA 0.852 57.383 56.400 0.218 0.000 0.944 80 E CB 1.352 31.132 29.700 0.133 0.000 0.937 80 E HN 0.208 8.782 8.360 0.357 0.000 0.495 81 T N -1.936 112.644 114.554 0.043 0.000 2.671 81 T HA 0.078 4.161 4.350 -0.445 0.000 0.300 81 T C -0.319 173.957 174.700 -0.706 0.000 1.238 81 T CA -1.436 60.461 62.100 -0.338 0.000 1.020 81 T CB 2.195 70.957 68.868 -0.175 0.000 1.503 81 T HN -0.734 7.550 8.240 0.074 0.000 0.497 82 L N 1.121 121.810 121.223 -0.890 0.000 2.209 82 L HA -0.018 3.801 4.340 -0.867 0.000 0.207 82 L C 1.954 178.464 176.870 -0.601 0.000 1.094 82 L CA 3.024 57.391 54.840 -0.790 0.000 0.790 82 L CB 0.126 41.788 42.059 -0.662 0.000 0.932 82 L HN 0.435 8.189 8.230 -0.793 0.000 0.447 83 Q N -2.345 117.248 119.800 -0.346 0.000 2.123 83 Q HA -0.315 3.925 4.340 -0.166 0.000 0.199 83 Q C 2.418 178.263 176.000 -0.258 0.000 0.966 83 Q CA 3.446 59.126 55.803 -0.204 0.000 0.845 83 Q CB 0.058 28.763 28.738 -0.055 0.000 0.907 83 Q HN -0.051 8.034 8.270 -0.308 0.000 0.439 84 Q N -1.107 118.559 119.800 -0.223 0.000 2.123 84 Q HA -0.230 4.068 4.340 -0.071 0.000 0.199 84 Q C 2.463 178.283 176.000 -0.300 0.000 0.966 84 Q CA 2.347 58.074 55.803 -0.125 0.000 0.845 84 Q CB -0.447 28.307 28.738 0.026 0.000 0.907 84 Q HN -0.487 7.648 8.270 -0.225 0.000 0.439 85 L N -2.792 118.092 121.223 -0.565 0.000 2.179 85 L HA 0.083 3.358 4.340 -1.775 0.000 0.208 85 L C 1.283 177.583 176.870 -0.951 0.000 1.096 85 L CA 3.331 57.496 54.840 -1.125 0.000 0.779 85 L CB -0.479 40.933 42.059 -1.078 0.000 0.922 85 L HN -0.542 7.394 8.230 -0.490 0.000 0.443 86 V N -4.022 115.335 119.914 -0.928 0.000 2.970 86 V HA -0.334 3.168 4.120 -1.030 0.000 0.260 86 V C 2.012 177.782 176.094 -0.541 0.000 1.100 86 V CA 2.245 63.931 62.300 -1.025 0.000 1.122 86 V CB -1.014 29.713 31.823 -1.827 0.000 0.721 86 V HN -0.083 7.587 8.190 -0.867 0.000 0.483 87 Q N 0.509 120.082 119.800 -0.379 0.000 2.096 87 Q HA -0.267 3.983 4.340 -0.151 0.000 0.197 87 Q C 2.146 178.069 176.000 -0.128 0.000 0.964 87 Q CA 2.716 58.410 55.803 -0.182 0.000 0.838 87 Q CB -0.296 28.380 28.738 -0.104 0.000 0.906 87 Q HN -0.381 7.535 8.270 -0.435 0.092 0.444 88 H N 0.782 119.724 119.070 -0.214 0.000 2.403 88 H HA -0.213 4.327 4.556 -0.027 0.000 0.298 88 H C 2.608 177.869 175.328 -0.112 0.000 1.059 88 H CA 3.588 59.576 56.048 -0.100 0.000 1.363 88 H CB 0.589 30.306 29.762 -0.075 0.000 1.410 88 H HN -0.624 7.454 8.280 -0.192 0.087 0.528 89 Y N -1.971 118.153 120.300 -0.292 0.000 2.439 89 Y HA -0.039 4.561 4.550 -0.217 -0.180 0.292 89 Y C 2.003 177.723 175.900 -0.300 0.000 1.130 89 Y CA 2.755 60.666 58.100 -0.315 0.000 1.254 89 Y CB -0.671 37.515 38.460 -0.456 0.000 1.000 89 Y HN 0.392 8.666 8.280 0.171 0.108 0.554 90 S N -1.835 113.793 115.700 -0.120 0.000 2.368 90 S HA -0.273 4.130 4.470 -0.111 0.000 0.224 90 S C 0.988 175.525 174.600 -0.105 0.000 1.029 90 S CA 3.343 61.475 58.200 -0.114 0.000 0.988 90 S CB -0.059 63.087 63.200 -0.091 0.000 0.838 90 S HN -0.602 7.496 8.310 -0.129 0.134 0.462 91 E N -3.468 116.652 120.200 -0.133 0.000 2.478 91 E HA 0.024 4.317 4.350 -0.095 0.000 0.194 91 E C -0.259 176.252 176.600 -0.147 0.000 1.045 91 E CA 0.664 56.983 56.400 -0.134 0.000 0.868 91 E CB 0.855 30.454 29.700 -0.167 0.000 0.885 91 E HN -0.719 7.550 8.360 -0.153 0.000 0.505 92 R N -3.733 116.668 120.500 -0.165 0.000 2.680 92 R HA 0.172 4.435 4.340 -0.128 0.000 0.269 92 R C -1.508 174.649 176.300 -0.239 0.000 1.026 92 R CA -1.116 54.890 56.100 -0.157 0.000 0.889 92 R CB 2.487 32.724 30.300 -0.104 0.000 1.241 92 R HN -0.635 7.348 8.270 -0.168 0.186 0.463 93 A N -0.088 122.592 122.820 -0.233 0.000 2.019 93 A HA -0.165 4.079 4.320 -0.353 -0.136 0.219 93 A C 0.738 178.006 177.584 -0.528 0.000 1.164 93 A CA 2.632 54.480 52.037 -0.316 0.000 0.644 93 A CB -0.193 18.691 19.000 -0.193 0.000 0.805 93 A HN 0.466 8.517 8.150 -0.165 0.000 0.449 94 A N -6.502 116.002 122.820 -0.527 0.000 3.553 94 A HA -0.356 3.644 4.320 -0.533 0.000 0.261 94 A C -0.296 177.038 177.584 -0.417 0.000 1.096 94 A CA 0.689 52.255 52.037 -0.785 0.000 1.308 94 A CB -1.640 15.919 19.000 -2.402 0.000 1.084 94 A HN 0.189 8.117 8.150 -0.323 0.029 0.914 95 G N -5.881 102.749 108.800 -0.284 0.000 2.231 95 G HA2 -0.231 3.672 3.960 -0.096 0.000 0.206 95 G HA3 -0.231 3.663 3.960 -0.110 0.000 0.206 95 G C 0.076 174.898 174.900 -0.129 0.000 0.996 95 G CA -0.200 44.813 45.100 -0.144 0.000 0.645 95 G HN -0.025 7.985 8.290 -0.291 0.104 0.498 96 L N -3.930 117.138 121.223 -0.259 0.000 2.777 96 L HA 0.332 4.551 4.340 -0.201 0.000 0.195 96 L C 0.859 177.704 176.870 -0.041 0.000 1.190 96 L CA -0.748 53.876 54.840 -0.362 0.000 0.933 96 L CB 0.455 41.855 42.059 -1.098 0.000 1.758 96 L HN -0.852 7.109 8.230 -0.349 0.060 0.515 97 S N -1.509 114.321 115.700 0.217 0.000 2.465 97 S HA -0.292 4.340 4.470 0.271 0.000 0.241 97 S C -0.144 174.607 174.600 0.250 0.000 1.000 97 S CA 2.157 60.565 58.200 0.347 0.000 0.964 97 S CB -0.084 63.434 63.200 0.531 0.000 0.763 97 S HN 0.166 8.625 8.310 0.248 0.000 0.512 98 S N -5.350 110.412 115.700 0.104 0.000 2.606 98 S HA -0.132 4.299 4.470 -0.065 0.000 0.274 98 S C -1.726 172.584 174.600 -0.483 0.000 1.092 98 S CA -0.627 57.540 58.200 -0.055 0.000 1.013 98 S CB 0.482 63.813 63.200 0.219 0.000 1.223 98 S HN -0.468 7.789 8.310 -0.002 0.052 0.464 99 R N 0.251 120.449 120.500 -0.502 0.000 3.313 99 R HA 0.007 4.338 4.340 -0.447 -0.260 0.183 99 R C -0.064 175.492 176.300 -1.240 0.000 0.873 99 R CA 0.970 56.717 56.100 -0.589 0.000 1.253 99 R CB 0.775 30.896 30.300 -0.300 0.000 0.675 99 R HN 0.130 8.241 8.270 -0.266 0.000 0.479 100 L N -6.074 114.727 121.223 -0.704 0.000 2.422 100 L HA 0.240 4.041 4.340 -0.898 0.000 0.263 100 L C -0.469 176.526 176.870 0.208 0.000 1.110 100 L CA -2.058 52.510 54.840 -0.452 0.000 1.065 100 L CB 1.388 43.318 42.059 -0.216 0.000 1.701 100 L HN -0.494 7.515 8.230 -0.369 0.000 0.548 101 V N 0.380 120.586 119.914 0.485 0.000 2.678 101 V HA -0.353 4.310 4.120 0.517 -0.233 0.304 101 V C 0.391 176.685 176.094 0.333 0.000 1.086 101 V CA 1.332 63.916 62.300 0.474 0.000 1.246 101 V CB -0.029 32.072 31.823 0.464 0.000 0.861 101 V HN -0.271 8.231 8.190 0.520 0.000 0.491 102 V N 9.433 129.530 119.914 0.306 0.000 2.788 102 V HA -0.051 4.180 4.120 0.185 0.000 0.307 102 V C -0.186 176.037 176.094 0.216 0.000 1.069 102 V CA -0.685 61.752 62.300 0.227 0.000 1.173 102 V CB -0.807 31.148 31.823 0.221 0.000 0.925 102 V HN -0.301 8.092 8.190 0.340 0.000 0.492 103 P HA 0.065 4.592 4.420 0.178 0.000 0.217 103 P C -0.434 176.985 177.300 0.199 0.000 1.154 103 P CA 1.330 64.530 63.100 0.166 0.000 0.841 103 P CB 0.524 32.292 31.700 0.113 0.000 0.790 104 S N -0.511 115.288 115.700 0.165 0.000 2.560 104 S HA 0.214 4.774 4.470 0.151 0.000 0.227 104 S C 0.102 174.762 174.600 0.099 0.000 1.280 104 S CA -0.496 57.780 58.200 0.126 0.000 1.260 104 S CB -1.233 61.998 63.200 0.051 0.000 1.002 104 S HN 0.207 8.599 8.310 0.136 0.000 0.509 105 H N -0.813 118.291 119.070 0.057 0.000 2.400 105 H HA -0.353 4.236 4.556 0.055 0.000 0.295 105 H C 0.820 176.154 175.328 0.010 0.000 1.118 105 H CA 1.152 57.226 56.048 0.044 0.000 1.256 105 H CB -0.231 29.560 29.762 0.048 0.000 1.365 105 H HN -0.257 8.275 8.280 0.533 0.068 0.502 106 K N 0.000 119.830 120.400 -0.950 0.000 2.780 106 K HA 0.000 3.936 4.320 -0.641 0.000 0.191 106 K CA 0.000 55.922 56.287 -0.609 0.000 0.838 106 K CB 0.000 32.231 32.500 -0.449 0.000 1.064 106 K HN 0.000 7.439 8.250 -1.333 0.011 0.543