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 1pdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LECVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 4.484 4.470 0.024 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 K N 1.522 121.914 120.400 -0.014 0.000 2.144 2 K HA 0.183 4.478 4.320 -0.041 0.000 0.270 2 K C -0.951 175.572 176.600 -0.128 0.000 1.005 2 K CA -0.642 55.613 56.287 -0.053 0.000 0.932 2 K CB 1.856 34.330 32.500 -0.045 0.000 1.021 2 K HN 0.299 8.498 8.250 0.009 0.056 0.462 3 V N 2.270 122.094 119.914 -0.149 0.000 2.808 3 V HA 0.188 4.068 4.120 -0.400 0.000 0.308 3 V C -1.845 174.093 176.094 -0.260 0.000 1.099 3 V CA -1.490 60.641 62.300 -0.282 0.000 0.920 3 V CB 3.690 35.386 31.823 -0.211 0.000 1.014 3 V HN -0.181 7.952 8.190 -0.096 0.000 0.425 4 V N 6.635 126.315 119.914 -0.391 0.000 2.516 4 V HA 0.359 4.589 4.120 -0.061 -0.146 0.271 4 V C -0.968 174.988 176.094 -0.231 0.000 0.992 4 V CA -2.047 60.127 62.300 -0.209 0.000 0.857 4 V CB 1.362 33.083 31.823 -0.170 0.000 1.047 4 V HN 0.427 8.290 8.190 -0.545 0.000 0.455 5 Y N 5.658 125.888 120.300 -0.116 0.000 2.526 5 Y HA -0.218 4.288 4.550 -0.074 0.000 0.330 5 Y C -0.603 175.264 175.900 -0.056 0.000 1.156 5 Y CA 1.302 59.353 58.100 -0.082 0.000 1.419 5 Y CB 0.000 38.403 38.460 -0.095 0.000 1.250 5 Y HN 0.153 8.625 8.280 0.319 0.000 0.540 6 V N 1.888 121.860 119.914 0.097 0.000 3.109 6 V HA 0.026 4.239 4.120 0.027 -0.077 0.317 6 V C 0.135 176.271 176.094 0.071 0.000 1.074 6 V CA -1.633 60.699 62.300 0.053 0.000 1.033 6 V CB 1.952 33.791 31.823 0.026 0.000 1.111 6 V HN 0.833 8.909 8.190 0.089 0.167 0.458 7 S N 1.752 117.452 115.700 0.001 0.000 2.561 7 S HA 0.192 4.657 4.470 -0.009 0.000 0.282 7 S C 0.872 175.486 174.600 0.023 0.000 1.123 7 S CA -1.069 57.075 58.200 -0.094 0.000 1.011 7 S CB 1.832 64.856 63.200 -0.292 0.000 1.244 7 S HN 0.267 8.389 8.310 -0.022 0.175 0.503 8 H N -1.789 117.292 119.070 0.019 0.000 2.520 8 H HA 0.170 4.845 4.556 -0.004 -0.121 0.279 8 H C 0.559 175.888 175.328 0.001 0.000 0.990 8 H CA 1.435 57.487 56.048 0.007 0.000 1.288 8 H CB -0.268 29.503 29.762 0.015 0.000 1.446 8 H HN 0.246 7.780 8.280 -1.244 0.000 0.538 9 D N -3.061 117.324 120.400 -0.025 0.000 2.350 9 D HA -0.052 4.597 4.640 0.016 0.000 0.213 9 D C 1.040 177.324 176.300 -0.026 0.000 1.031 9 D CA -0.046 53.944 54.000 -0.017 0.000 0.861 9 D CB 0.438 41.212 40.800 -0.044 0.000 0.926 9 D HN -0.426 7.832 8.370 -0.187 0.000 0.520 10 G N -0.052 108.726 108.800 -0.036 0.000 2.307 10 G HA2 -0.355 3.598 3.960 -0.012 0.000 0.210 10 G HA3 -0.355 3.594 3.960 -0.019 0.000 0.210 10 G C -0.109 174.769 174.900 -0.037 0.000 1.005 10 G CA -0.197 44.888 45.100 -0.025 0.000 0.634 10 G HN -0.401 7.686 8.290 -0.052 0.172 0.496 11 T N 4.060 118.578 114.554 -0.060 0.000 2.905 11 T HA -0.190 4.135 4.350 -0.041 0.000 0.299 11 T C -0.821 173.853 174.700 -0.044 0.000 1.024 11 T CA 2.548 64.614 62.100 -0.057 0.000 1.151 11 T CB 0.494 69.315 68.868 -0.080 0.000 0.987 11 T HN -0.262 8.256 8.240 -0.077 -0.323 0.535 12 R N 3.593 124.079 120.500 -0.024 0.000 3.029 12 R HA 0.882 5.366 4.340 0.019 -0.132 0.239 12 R C -0.745 175.561 176.300 0.010 0.000 1.351 12 R CA -2.004 54.097 56.100 0.003 0.000 1.052 12 R CB 3.335 33.632 30.300 -0.005 0.000 1.354 12 R HN 0.023 8.277 8.270 -0.025 0.000 0.499 13 R N -1.402 119.128 120.500 0.051 0.000 2.950 13 R HA 0.328 4.673 4.340 0.008 0.000 0.253 13 R C -2.045 174.296 176.300 0.068 0.000 1.168 13 R CA -1.227 54.902 56.100 0.048 0.000 1.014 13 R CB 4.114 34.444 30.300 0.050 0.000 1.228 13 R HN 0.537 8.765 8.270 0.090 0.096 0.487 14 E N 0.504 120.736 120.200 0.054 0.000 2.334 14 E HA 0.810 5.367 4.350 0.026 -0.191 0.280 14 E C -1.268 175.353 176.600 0.036 0.000 0.899 14 E CA -0.681 55.738 56.400 0.032 0.000 0.813 14 E CB 2.122 31.819 29.700 -0.006 0.000 1.318 14 E HN 0.227 8.606 8.360 0.031 0.000 0.399 15 L N 2.131 123.389 121.223 0.059 0.000 2.793 15 L HA 0.379 4.732 4.340 0.022 0.000 0.242 15 L C -0.779 176.096 176.870 0.008 0.000 1.315 15 L CA -1.937 52.930 54.840 0.044 0.000 1.263 15 L CB 2.123 44.252 42.059 0.115 0.000 2.076 15 L HN 0.237 8.388 8.230 0.065 0.119 0.575 16 D N -0.393 120.012 120.400 0.008 0.000 2.823 16 D HA 0.336 5.171 4.640 -0.012 -0.202 0.255 16 D C -1.308 174.994 176.300 0.004 0.000 1.257 16 D CA -0.476 53.523 54.000 -0.002 0.000 0.803 16 D CB 0.657 41.455 40.800 -0.002 0.000 1.384 16 D HN 0.160 8.542 8.370 0.019 0.000 0.541 17 V N 0.937 120.854 119.914 0.004 0.000 2.461 17 V HA 0.025 4.154 4.120 0.016 0.000 0.275 17 V C -1.249 174.852 176.094 0.012 0.000 1.047 17 V CA -2.028 60.280 62.300 0.013 0.000 0.955 17 V CB 0.261 32.097 31.823 0.021 0.000 0.988 17 V HN -0.624 7.560 8.190 -0.009 0.000 0.471 18 A N 5.957 128.786 122.820 0.014 0.000 2.257 18 A HA 0.352 4.760 4.320 0.015 -0.079 0.290 18 A C -1.450 176.145 177.584 0.019 0.000 1.201 18 A CA -1.815 50.232 52.037 0.015 0.000 0.863 18 A CB 1.520 20.527 19.000 0.012 0.000 1.256 18 A HN 0.133 8.291 8.150 0.014 0.000 0.506 19 D N -2.595 117.816 120.400 0.018 0.000 2.412 19 D HA -0.194 4.630 4.640 0.022 -0.171 0.257 19 D C 0.880 177.191 176.300 0.017 0.000 1.217 19 D CA 1.141 55.152 54.000 0.018 0.000 0.897 19 D CB -1.427 39.382 40.800 0.014 0.000 1.132 19 D HN -0.104 8.275 8.370 0.016 0.000 0.493 20 G N 1.754 110.566 108.800 0.019 0.000 2.278 20 G HA2 -0.387 3.584 3.960 0.018 0.000 0.210 20 G HA3 -0.387 3.583 3.960 0.016 0.000 0.210 20 G C -0.886 174.028 174.900 0.022 0.000 1.000 20 G CA -0.147 44.965 45.100 0.019 0.000 0.635 20 G HN 0.217 8.521 8.290 0.022 0.000 0.495 21 V N 3.479 123.407 119.914 0.024 0.000 2.686 21 V HA 0.138 4.275 4.120 0.027 0.000 0.295 21 V C -0.938 175.179 176.094 0.039 0.000 1.057 21 V CA -1.074 61.244 62.300 0.029 0.000 1.012 21 V CB 1.493 33.332 31.823 0.027 0.000 1.006 21 V HN -0.331 7.816 8.190 0.023 0.057 0.477 22 S N 4.798 120.528 115.700 0.049 0.000 2.480 22 S HA 0.452 5.174 4.470 0.061 -0.216 0.286 22 S C 1.473 176.130 174.600 0.096 0.000 1.180 22 S CA -1.420 56.820 58.200 0.068 0.000 1.075 22 S CB 1.101 64.343 63.200 0.070 0.000 0.996 22 S HN -0.051 8.285 8.310 0.045 0.000 0.487 23 L N 4.198 125.492 121.223 0.119 0.000 2.211 23 L HA -0.398 4.079 4.340 0.228 0.000 0.216 23 L C 1.856 178.845 176.870 0.199 0.000 1.092 23 L CA 3.295 58.272 54.840 0.228 0.000 0.767 23 L CB -0.640 41.546 42.059 0.213 0.000 0.894 23 L HN 0.694 8.979 8.230 0.091 0.000 0.437 24 M N -1.507 118.217 119.600 0.206 0.000 2.132 24 M HA -0.306 4.367 4.480 0.322 0.000 0.263 24 M C 1.407 177.769 176.300 0.103 0.000 1.065 24 M CA 2.417 57.885 55.300 0.281 0.000 1.122 24 M CB -1.016 31.790 32.600 0.343 0.000 1.365 24 M HN -0.645 7.657 8.290 0.198 0.107 0.411 25 Q N 0.591 120.438 119.800 0.079 0.000 1.921 25 Q HA -0.409 3.958 4.340 0.045 0.000 0.208 25 Q C 1.993 177.988 176.000 -0.009 0.000 0.994 25 Q CA 3.344 59.170 55.803 0.038 0.000 0.857 25 Q CB -0.233 28.528 28.738 0.039 0.000 0.925 25 Q HN 0.308 8.527 8.270 0.094 0.107 0.421 26 A N -0.936 121.884 122.820 0.000 0.000 1.884 26 A HA -0.435 3.873 4.320 -0.019 0.000 0.219 26 A C 2.160 179.673 177.584 -0.118 0.000 1.197 26 A CA 2.966 54.991 52.037 -0.021 0.000 0.637 26 A CB -0.984 18.037 19.000 0.035 0.000 0.827 26 A HN -0.600 7.567 8.150 0.030 0.000 0.450 27 A N -0.545 122.124 122.820 -0.251 0.000 1.884 27 A HA -0.311 3.598 4.320 -0.685 0.000 0.219 27 A C 1.912 179.224 177.584 -0.453 0.000 1.197 27 A CA 3.063 54.692 52.037 -0.680 0.000 0.637 27 A CB -0.796 17.334 19.000 -1.451 0.000 0.827 27 A HN 0.071 8.035 8.150 -0.134 0.105 0.450 28 V N -4.393 115.358 119.914 -0.272 0.000 3.383 28 V HA -0.220 3.868 4.120 -0.052 0.000 0.272 28 V C 0.761 176.817 176.094 -0.064 0.000 1.181 28 V CA 2.064 64.320 62.300 -0.074 0.000 1.171 28 V CB -1.020 30.838 31.823 0.059 0.000 0.800 28 V HN 0.230 8.166 8.190 -0.238 0.111 0.515 29 S N -1.186 114.461 115.700 -0.087 0.000 2.497 29 S HA 0.007 4.456 4.470 -0.035 0.000 0.221 29 S C 1.070 175.633 174.600 -0.062 0.000 1.037 29 S CA 1.624 59.792 58.200 -0.054 0.000 0.920 29 S CB 1.411 64.587 63.200 -0.040 0.000 0.800 29 S HN 0.197 8.168 8.310 -0.128 0.262 0.505 30 N N -0.425 118.217 118.700 -0.097 0.000 2.280 30 N HA 0.031 4.736 4.740 -0.058 0.000 0.192 30 N C 0.237 175.689 175.510 -0.096 0.000 1.109 30 N CA 0.882 53.880 53.050 -0.086 0.000 0.855 30 N CB 1.137 39.565 38.487 -0.098 0.000 0.974 30 N HN -0.174 8.017 8.380 -0.138 0.106 0.482 31 G N -0.866 107.870 108.800 -0.107 0.000 2.130 31 G HA2 -0.400 3.526 3.960 -0.057 0.000 0.216 31 G HA3 -0.400 3.522 3.960 -0.063 0.000 0.216 31 G C 0.101 174.928 174.900 -0.121 0.000 0.999 31 G CA 0.288 45.338 45.100 -0.083 0.000 0.686 31 G HN -0.402 7.829 8.290 -0.114 -0.009 0.515 32 I N 1.263 121.690 120.570 -0.238 0.000 2.141 32 I HA -0.291 3.721 4.170 -0.262 0.000 0.236 32 I C 0.745 176.773 176.117 -0.149 0.000 1.071 32 I CA 3.364 64.450 61.300 -0.356 0.000 1.345 32 I CB 0.275 37.774 38.000 -0.835 0.000 1.066 32 I HN 0.206 8.153 8.210 -0.276 0.097 0.406 33 Y N -3.168 117.021 120.300 -0.185 0.000 3.007 33 Y HA -0.045 4.440 4.550 -0.109 0.000 0.390 33 Y C 0.018 175.873 175.900 -0.076 0.000 1.065 33 Y CA -2.154 55.875 58.100 -0.119 0.000 1.845 33 Y CB -2.978 35.413 38.460 -0.115 0.000 1.828 33 Y HN 0.038 7.997 8.280 -0.349 0.111 0.458 34 D N -1.223 119.229 120.400 0.086 0.000 2.280 34 D HA -0.305 4.351 4.640 0.027 0.000 0.206 34 D C 0.585 176.910 176.300 0.040 0.000 0.988 34 D CA 1.704 55.728 54.000 0.041 0.000 0.886 34 D CB 0.087 40.900 40.800 0.021 0.000 0.914 34 D HN -0.083 8.220 8.370 0.062 0.104 0.473 35 I N -1.348 119.250 120.570 0.046 0.000 3.437 35 I HA -0.122 4.059 4.170 0.018 0.000 0.274 35 I C 0.165 176.284 176.117 0.004 0.000 1.215 35 I CA 0.015 61.324 61.300 0.016 0.000 1.215 35 I CB 1.047 39.044 38.000 -0.005 0.000 1.441 35 I HN -0.635 7.561 8.210 0.072 0.057 0.677 36 V N 3.233 123.143 119.914 -0.007 0.000 2.260 36 V HA 0.253 4.371 4.120 -0.004 0.000 0.262 36 V C -1.296 174.781 176.094 -0.029 0.000 1.163 36 V CA -1.026 61.269 62.300 -0.009 0.000 1.194 36 V CB -0.999 30.825 31.823 0.002 0.000 1.339 36 V HN 0.209 8.397 8.190 -0.004 0.000 0.492 37 G N 5.652 114.414 108.800 -0.064 0.000 4.487 37 G HA2 0.258 4.180 3.960 -0.065 0.000 0.339 37 G HA3 0.258 4.132 3.960 -0.144 0.000 0.339 37 G C -1.804 173.037 174.900 -0.099 0.000 1.482 37 G CA -0.308 44.734 45.100 -0.096 0.000 1.069 37 G HN -0.443 7.805 8.290 -0.070 0.000 0.515 38 D N 0.759 121.127 120.400 -0.053 0.000 2.481 38 D HA 0.138 4.748 4.640 -0.049 0.000 0.246 38 D C -0.223 176.061 176.300 -0.027 0.000 1.109 38 D CA -1.498 52.480 54.000 -0.037 0.000 0.845 38 D CB 0.084 40.878 40.800 -0.011 0.000 1.160 38 D HN -0.545 7.803 8.370 -0.036 0.000 0.534 39 C N -0.489 118.792 119.300 -0.032 0.000 2.589 39 C HA 0.301 4.753 4.460 -0.014 0.000 0.307 39 C C 1.528 176.512 174.990 -0.010 0.000 1.328 39 C CA -1.749 57.257 59.018 -0.020 0.000 1.742 39 C CB -1.044 26.678 27.740 -0.029 0.000 2.037 39 C HN 0.569 8.774 8.230 -0.042 0.000 0.592 40 G N 1.056 109.853 108.800 -0.006 0.000 2.371 40 G HA2 -0.371 3.592 3.960 0.004 0.000 0.299 40 G HA3 -0.371 3.590 3.960 0.001 0.000 0.299 40 G C 0.287 175.187 174.900 0.001 0.000 1.014 40 G CA 0.669 45.769 45.100 0.001 0.000 1.097 40 G HN 0.122 8.316 8.290 -0.007 0.092 0.512 41 G N -3.062 105.738 108.800 -0.000 0.000 2.244 41 G HA2 -0.354 3.606 3.960 0.000 0.000 0.274 41 G HA3 -0.354 3.610 3.960 0.006 0.000 0.274 41 G C 0.578 175.477 174.900 -0.003 0.000 1.002 41 G CA 0.659 45.760 45.100 0.001 0.000 0.740 41 G HN 0.207 8.496 8.290 -0.001 0.000 0.516 42 S N 0.380 116.077 115.700 -0.006 0.000 2.575 42 S HA -0.103 4.366 4.470 -0.002 0.000 0.215 42 S C -0.613 173.982 174.600 -0.009 0.000 0.966 42 S CA -0.208 57.989 58.200 -0.005 0.000 0.911 42 S CB 0.725 63.923 63.200 -0.003 0.000 0.780 42 S HN -0.014 8.086 8.310 -0.008 0.205 0.514 43 A N 0.422 123.231 122.820 -0.017 0.000 2.416 43 A HA -0.226 4.070 4.320 -0.040 0.000 0.293 43 A C -1.568 176.004 177.584 -0.021 0.000 1.452 43 A CA 0.947 52.968 52.037 -0.026 0.000 0.738 43 A CB -1.208 17.782 19.000 -0.017 0.000 1.123 43 A HN -0.540 7.531 8.150 -0.019 0.068 0.389 44 S N -3.603 112.083 115.700 -0.024 0.000 3.031 44 S HA 0.127 4.601 4.470 0.007 0.000 0.253 44 S C -0.720 173.873 174.600 -0.011 0.000 0.996 44 S CA -0.274 57.923 58.200 -0.005 0.000 1.098 44 S CB 0.249 63.452 63.200 0.004 0.000 1.042 44 S HN 0.003 8.294 8.310 -0.033 0.000 0.593 45 C N -0.421 118.843 119.300 -0.059 0.000 3.157 45 C HA 0.315 4.755 4.460 -0.032 0.000 0.368 45 C C -1.922 172.918 174.990 -0.251 0.000 1.623 45 C CA -2.343 56.617 59.018 -0.096 0.000 1.530 45 C CB 3.025 30.704 27.740 -0.102 0.000 2.152 45 C HN -0.517 7.666 8.230 -0.077 0.000 0.456 46 A N -2.554 120.039 122.820 -0.379 0.000 2.699 46 A HA 0.222 4.106 4.320 -0.726 0.000 0.242 46 A C -0.182 177.057 177.584 -0.574 0.000 1.142 46 A CA 0.655 52.213 52.037 -0.799 0.000 1.008 46 A CB 1.095 18.902 19.000 -1.987 0.000 1.232 46 A HN 0.344 8.345 8.150 -0.248 0.000 0.574 47 T N -0.692 113.660 114.554 -0.336 0.000 3.067 47 T HA 0.081 4.486 4.350 -0.203 -0.177 0.261 47 T C 0.717 175.210 174.700 -0.346 0.000 1.110 47 T CA 1.646 63.593 62.100 -0.256 0.000 1.113 47 T CB 0.157 68.917 68.868 -0.179 0.000 0.917 47 T HN -0.084 7.987 8.240 -0.280 0.000 0.499 48 C N -0.168 118.886 119.300 -0.410 0.000 2.377 48 C HA 0.120 4.003 4.460 -0.963 0.000 0.341 48 C C -0.725 174.083 174.990 -0.304 0.000 1.304 48 C CA -2.461 56.220 59.018 -0.561 0.000 1.690 48 C CB -2.288 25.173 27.740 -0.465 0.000 1.808 48 C HN -0.219 7.760 8.230 -0.357 0.037 0.592 49 H N 3.769 122.626 119.070 -0.355 0.000 2.848 49 H HA -0.147 4.204 4.556 -0.342 0.000 0.317 49 H C -1.141 174.072 175.328 -0.193 0.000 1.046 49 H CA 1.137 57.000 56.048 -0.308 0.000 1.470 49 H CB 0.283 29.847 29.762 -0.329 0.000 1.483 49 H HN -0.650 7.400 8.280 -0.191 0.116 0.548 50 V N 2.542 122.155 119.914 -0.501 0.000 3.121 50 V HA 0.482 4.479 4.120 -0.301 -0.058 0.308 50 V C -3.190 172.515 176.094 -0.649 0.000 1.492 50 V CA -2.027 60.044 62.300 -0.382 0.000 1.034 50 V CB 3.755 35.579 31.823 0.002 0.000 1.066 50 V HN -0.049 7.938 8.190 -0.339 0.000 0.472 51 Y N -1.779 118.495 120.300 -0.043 0.000 2.315 51 Y HA 0.197 4.761 4.550 0.025 0.000 0.324 51 Y C -0.986 174.924 175.900 0.017 0.000 1.062 51 Y CA -0.997 57.105 58.100 0.002 0.000 1.159 51 Y CB 2.620 41.074 38.460 -0.010 0.000 1.145 51 Y HN 0.653 8.939 8.280 0.177 0.100 0.442 52 V N 4.320 124.307 119.914 0.122 0.000 2.555 52 V HA -0.163 3.977 4.120 0.034 0.000 0.286 52 V C -0.284 175.888 176.094 0.129 0.000 1.044 52 V CA -0.944 61.409 62.300 0.088 0.000 1.026 52 V CB -0.255 31.617 31.823 0.082 0.000 0.981 52 V HN -0.013 8.267 8.190 0.081 -0.040 0.480 53 N N 4.912 123.677 118.700 0.108 0.000 2.292 53 N HA -0.274 4.536 4.740 0.117 0.000 0.242 53 N C 1.306 176.936 175.510 0.201 0.000 1.243 53 N CA 0.645 53.787 53.050 0.153 0.000 0.851 53 N CB 1.454 40.035 38.487 0.156 0.000 1.093 53 N HN 0.683 8.959 8.380 0.029 0.121 0.450 54 E N 2.454 122.738 120.200 0.140 0.000 2.455 54 E HA -0.293 4.110 4.350 0.089 0.000 0.202 54 E C -0.351 176.285 176.600 0.061 0.000 1.045 54 E CA 2.698 59.154 56.400 0.094 0.000 0.872 54 E CB -0.881 28.856 29.700 0.062 0.000 0.792 54 E HN 0.664 9.094 8.360 0.117 0.000 0.542 55 A N -3.040 119.850 122.820 0.116 0.000 2.345 55 A HA 0.086 4.287 4.320 -0.197 0.000 0.225 55 A C -1.005 176.184 177.584 -0.659 0.000 1.243 55 A CA 0.247 52.179 52.037 -0.175 0.000 0.875 55 A CB 0.381 19.329 19.000 -0.087 0.000 0.929 55 A HN -0.522 7.975 8.150 0.260 -0.192 0.502 56 F N -6.330 113.610 119.950 -0.015 0.000 2.974 56 F HA 0.146 4.659 4.527 -0.024 0.000 0.357 56 F C 0.745 176.535 175.800 -0.016 0.000 1.114 56 F CA 0.049 58.035 58.000 -0.024 0.000 1.099 56 F CB 2.719 41.692 39.000 -0.045 0.000 1.205 56 F HN -0.186 8.088 8.300 0.245 0.173 0.535 57 T N -0.571 114.051 114.554 0.113 0.000 2.983 57 T HA -0.179 4.221 4.350 0.083 0.000 0.250 57 T C -0.006 174.710 174.700 0.028 0.000 1.037 57 T CA 3.353 65.497 62.100 0.074 0.000 1.142 57 T CB 0.382 69.295 68.868 0.076 0.000 0.876 57 T HN -0.575 7.721 8.240 0.093 0.000 0.455 58 D N 1.060 121.458 120.400 -0.002 0.000 2.339 58 D HA -0.045 4.591 4.640 -0.006 0.000 0.217 58 D C 0.372 176.645 176.300 -0.045 0.000 1.050 58 D CA 1.298 55.286 54.000 -0.020 0.000 0.856 58 D CB 0.094 40.879 40.800 -0.025 0.000 0.922 58 D HN -0.361 8.005 8.370 -0.008 0.000 0.518 59 K N -2.165 118.194 120.400 -0.069 0.000 2.190 59 K HA 0.084 4.349 4.320 -0.091 0.000 0.202 59 K C -0.116 176.461 176.600 -0.038 0.000 1.045 59 K CA 0.657 56.887 56.287 -0.095 0.000 0.976 59 K CB 0.395 32.765 32.500 -0.216 0.000 0.849 59 K HN -0.061 8.082 8.250 -0.060 0.071 0.468 60 V N 1.388 121.302 119.914 -0.001 0.000 3.641 60 V HA -0.016 4.121 4.120 0.028 0.000 0.286 60 V C -1.802 174.304 176.094 0.020 0.000 1.027 60 V CA -2.472 59.846 62.300 0.031 0.000 1.032 60 V CB -0.139 31.731 31.823 0.078 0.000 1.238 60 V HN -0.866 7.327 8.190 0.004 0.000 0.439 61 P HA -0.030 4.397 4.420 0.011 0.000 0.269 61 P C -1.767 175.544 177.300 0.017 0.000 1.263 61 P CA -0.112 62.998 63.100 0.017 0.000 0.813 61 P CB -0.472 31.238 31.700 0.018 0.000 0.868 62 A N 6.053 128.880 122.820 0.012 0.000 3.026 62 A HA 0.007 4.337 4.320 0.017 0.000 0.272 62 A C -0.569 177.021 177.584 0.010 0.000 1.782 62 A CA -1.126 50.919 52.037 0.013 0.000 1.451 62 A CB -1.316 17.690 19.000 0.009 0.000 1.081 62 A HN 0.086 8.241 8.150 0.008 0.000 0.611 63 A N 2.484 125.311 122.820 0.011 0.000 2.630 63 A HA -0.194 4.130 4.320 0.007 0.000 0.248 63 A C -0.617 176.970 177.584 0.006 0.000 1.149 63 A CA 1.133 53.174 52.037 0.007 0.000 0.859 63 A CB 0.386 19.389 19.000 0.006 0.000 1.073 63 A HN -0.103 7.999 8.150 0.014 0.056 0.525 64 N N -1.204 117.499 118.700 0.004 0.000 2.938 64 N HA 0.158 4.902 4.740 0.006 0.000 0.335 64 N C 1.174 176.686 175.510 0.003 0.000 1.358 64 N CA -1.198 51.855 53.050 0.005 0.000 0.812 64 N CB 1.371 39.861 38.487 0.005 0.000 1.233 64 N HN 0.168 8.550 8.380 0.004 0.000 0.593 65 E N -0.763 119.440 120.200 0.005 0.000 2.277 65 E HA -0.488 3.866 4.350 0.006 0.000 0.216 65 E C 1.816 178.417 176.600 0.001 0.000 1.068 65 E CA 3.240 59.642 56.400 0.004 0.000 0.866 65 E CB -0.608 29.095 29.700 0.006 0.000 0.749 65 E HN 0.550 8.913 8.360 0.005 0.000 0.465 66 R N -1.020 119.480 120.500 -0.000 0.000 2.103 66 R HA -0.394 3.945 4.340 -0.002 0.000 0.234 66 R C 3.020 179.314 176.300 -0.011 0.000 1.132 66 R CA 3.528 59.626 56.100 -0.004 0.000 0.925 66 R CB -0.485 29.814 30.300 -0.003 0.000 0.842 66 R HN -0.012 8.236 8.270 0.001 0.023 0.430 67 E N -1.358 118.835 120.200 -0.012 0.000 2.160 67 E HA -0.222 4.109 4.350 -0.030 0.000 0.195 67 E C 2.349 178.934 176.600 -0.025 0.000 0.991 67 E CA 3.148 59.535 56.400 -0.021 0.000 0.810 67 E CB -0.491 29.201 29.700 -0.013 0.000 0.742 67 E HN -0.318 8.039 8.360 -0.007 0.000 0.466 68 I N -2.692 117.871 120.570 -0.012 0.000 3.291 68 I HA -0.262 3.902 4.170 -0.010 0.000 0.279 68 I C 1.222 177.335 176.117 -0.007 0.000 1.294 68 I CA 1.770 63.066 61.300 -0.007 0.000 1.428 68 I CB -0.509 37.494 38.000 0.005 0.000 1.070 68 I HN -0.421 7.663 8.210 -0.006 0.123 0.478 69 G N 0.724 109.518 108.800 -0.009 0.000 2.655 69 G HA2 -0.077 3.889 3.960 0.010 0.000 0.217 69 G HA3 -0.077 3.885 3.960 0.003 0.000 0.217 69 G C 0.806 175.698 174.900 -0.013 0.000 1.279 69 G CA 1.494 46.593 45.100 -0.000 0.000 0.870 69 G HN 0.045 8.115 8.290 -0.012 0.212 0.560 70 M N 1.308 120.889 119.600 -0.033 0.000 2.116 70 M HA -0.478 3.971 4.480 -0.052 0.000 0.255 70 M C 1.923 178.137 176.300 -0.142 0.000 1.075 70 M CA 3.549 58.800 55.300 -0.081 0.000 1.087 70 M CB -0.966 31.573 32.600 -0.101 0.000 1.340 70 M HN -0.749 7.524 8.290 -0.028 0.000 0.402 71 L N -1.751 119.403 121.223 -0.116 0.000 1.994 71 L HA -0.207 4.009 4.340 -0.206 0.000 0.208 71 L C 1.831 178.632 176.870 -0.115 0.000 1.071 71 L CA 3.388 58.142 54.840 -0.143 0.000 0.745 71 L CB -0.716 41.289 42.059 -0.090 0.000 0.892 71 L HN -0.387 7.784 8.230 -0.081 0.010 0.431 72 E N -0.600 119.576 120.200 -0.040 0.000 2.331 72 E HA -0.259 4.099 4.350 0.014 0.000 0.199 72 E C 1.554 178.182 176.600 0.046 0.000 1.008 72 E CA 2.255 58.660 56.400 0.008 0.000 0.843 72 E CB -0.510 29.203 29.700 0.021 0.000 0.761 72 E HN -0.311 7.835 8.360 -0.032 0.194 0.507 73 C N -1.950 117.382 119.300 0.054 0.000 2.500 73 C HA -0.074 4.567 4.460 0.303 0.000 0.279 73 C C 0.433 175.694 174.990 0.451 0.000 1.288 73 C CA 1.980 61.167 59.018 0.282 0.000 1.710 73 C CB 0.753 28.658 27.740 0.276 0.000 2.052 73 C HN 0.210 8.312 8.230 -0.014 0.119 0.488 74 V N -0.629 119.178 119.914 -0.179 0.000 3.393 74 V HA -0.341 2.862 4.120 -1.527 0.000 0.296 74 V C -0.446 175.750 176.094 0.169 0.000 1.204 74 V CA 1.661 63.625 62.300 -0.560 0.000 1.323 74 V CB -0.371 30.620 31.823 -1.386 0.000 1.017 74 V HN -0.385 7.596 8.190 -0.348 0.000 0.511 75 T N 3.474 118.219 114.554 0.319 0.000 3.331 75 T HA 0.081 4.547 4.350 0.194 0.000 0.282 75 T C -1.251 173.558 174.700 0.181 0.000 1.010 75 T CA -0.481 61.780 62.100 0.267 0.000 0.928 75 T CB 0.109 69.160 68.868 0.306 0.000 1.154 75 T HN 0.182 8.610 8.240 0.313 0.000 0.516 76 A N 1.214 124.139 122.820 0.174 0.000 2.637 76 A HA 0.348 4.793 4.320 0.208 0.000 0.258 76 A C -1.030 176.738 177.584 0.307 0.000 1.250 76 A CA -2.090 50.141 52.037 0.323 0.000 0.931 76 A CB 2.108 21.511 19.000 0.672 0.000 1.488 76 A HN -0.791 7.282 8.150 -0.024 0.063 0.464 77 E N -0.444 119.868 120.200 0.185 0.000 3.299 77 E HA -0.278 4.068 4.350 -0.006 0.000 0.294 77 E C -0.400 176.210 176.600 0.015 0.000 1.160 77 E CA -0.056 56.315 56.400 -0.050 0.000 1.241 77 E CB -1.669 27.852 29.700 -0.298 0.000 1.046 77 E HN 0.307 8.759 8.360 0.154 0.000 0.460 78 L N 2.195 123.611 121.223 0.323 0.000 2.499 78 L HA -0.125 4.841 4.340 1.043 0.000 0.281 78 L C 0.214 177.290 176.870 0.343 0.000 1.234 78 L CA 1.793 56.940 54.840 0.511 0.000 0.839 78 L CB 0.906 43.131 42.059 0.276 0.000 1.104 78 L HN 0.331 8.664 8.230 0.251 0.047 0.500 79 K N 2.331 123.009 120.400 0.462 0.000 2.399 79 K HA 0.443 4.856 4.320 0.155 0.000 0.260 79 K C -1.355 175.355 176.600 0.183 0.000 1.049 79 K CA -2.736 53.711 56.287 0.266 0.000 0.890 79 K CB 0.664 33.412 32.500 0.414 0.000 1.430 79 K HN 0.802 9.414 8.250 0.604 0.000 0.459 80 P HA -0.014 4.452 4.420 0.077 0.000 0.222 80 P C -0.427 176.926 177.300 0.089 0.000 1.153 80 P CA 2.260 65.413 63.100 0.088 0.000 0.798 80 P CB 0.269 32.008 31.700 0.066 0.000 0.796 81 N N -4.564 114.207 118.700 0.118 0.000 2.238 81 N HA -0.004 4.779 4.740 0.071 0.000 0.222 81 N C -0.447 175.125 175.510 0.104 0.000 1.133 81 N CA -0.991 52.121 53.050 0.102 0.000 0.854 81 N CB -0.728 37.825 38.487 0.110 0.000 1.041 81 N HN -0.235 8.210 8.380 0.147 0.024 0.510 82 S N 1.372 117.146 115.700 0.124 0.000 2.553 82 S HA -0.368 3.988 4.470 -0.190 0.000 0.293 82 S C -0.275 174.251 174.600 -0.123 0.000 1.296 82 S CA 2.796 60.961 58.200 -0.058 0.000 1.046 82 S CB 0.297 63.493 63.200 -0.007 0.000 0.810 82 S HN -0.668 7.542 8.310 0.163 0.198 0.505 83 R N 1.360 121.715 120.500 -0.242 0.000 2.690 83 R HA 0.239 4.533 4.340 -0.077 0.000 0.269 83 R C -2.562 173.669 176.300 -0.116 0.000 1.037 83 R CA -1.767 54.265 56.100 -0.114 0.000 0.877 83 R CB 4.513 34.789 30.300 -0.040 0.000 1.255 83 R HN 0.421 8.395 8.270 -0.493 0.000 0.467 84 L N 1.661 122.847 121.223 -0.062 0.000 2.313 84 L HA 0.605 5.126 4.340 -0.069 -0.223 0.273 84 L C 1.423 178.312 176.870 0.031 0.000 1.028 84 L CA -1.621 53.188 54.840 -0.051 0.000 0.871 84 L CB 0.398 42.403 42.059 -0.089 0.000 1.242 84 L HN 0.346 8.549 8.230 -0.045 0.000 0.434 85 C N 2.847 122.226 119.300 0.131 0.000 2.410 85 C HA -0.541 4.016 4.460 0.161 0.000 0.282 85 C C 1.933 177.020 174.990 0.161 0.000 1.173 85 C CA 3.283 62.431 59.018 0.216 0.000 1.866 85 C CB -1.520 26.500 27.740 0.468 0.000 2.167 85 C HN 0.955 9.274 8.230 0.149 0.000 0.494 86 C N -4.132 115.239 119.300 0.119 0.000 2.399 86 C HA -0.328 4.193 4.460 0.102 0.000 0.282 86 C C 0.624 175.647 174.990 0.056 0.000 1.227 86 C CA 1.678 60.742 59.018 0.075 0.000 1.827 86 C CB -1.948 25.803 27.740 0.018 0.000 2.068 86 C HN 0.343 8.572 8.230 0.089 0.054 0.500 87 Q N -5.686 114.143 119.800 0.048 0.000 2.140 87 Q HA 0.113 4.474 4.340 0.035 0.000 0.227 87 Q C -0.884 175.141 176.000 0.041 0.000 0.798 87 Q CA -1.217 54.607 55.803 0.036 0.000 0.987 87 Q CB 0.924 29.674 28.738 0.020 0.000 1.161 87 Q HN -0.325 7.929 8.270 0.049 0.046 0.480 88 I N 4.336 124.939 120.570 0.054 0.000 2.372 88 I HA -0.071 4.126 4.170 0.045 0.000 0.298 88 I C -1.638 174.510 176.117 0.051 0.000 1.137 88 I CA -0.807 60.524 61.300 0.052 0.000 1.314 88 I CB -1.784 36.250 38.000 0.056 0.000 1.444 88 I HN -0.276 7.845 8.210 0.069 0.131 0.541 89 I N 8.538 129.135 120.570 0.044 0.000 2.441 89 I HA 0.287 4.668 4.170 0.040 -0.187 0.287 89 I C -0.190 175.953 176.117 0.043 0.000 1.049 89 I CA -1.836 59.488 61.300 0.039 0.000 1.381 89 I CB 0.465 38.484 38.000 0.031 0.000 1.409 89 I HN -0.264 7.969 8.210 0.039 0.000 0.523 90 M N 9.267 128.890 119.600 0.038 0.000 2.146 90 M HA 0.097 4.614 4.480 0.063 0.000 0.352 90 M C -1.300 175.026 176.300 0.043 0.000 1.343 90 M CA -1.169 54.157 55.300 0.042 0.000 1.115 90 M CB 0.696 33.308 32.600 0.019 0.000 1.657 90 M HN 0.414 8.725 8.290 0.034 0.000 0.471 91 T N 3.933 118.520 114.554 0.055 0.000 2.937 91 T HA 0.521 4.888 4.350 0.029 0.000 0.283 91 T C -1.779 172.946 174.700 0.042 0.000 1.012 91 T CA -3.687 58.435 62.100 0.038 0.000 0.997 91 T CB 1.667 70.551 68.868 0.027 0.000 1.136 91 T HN 0.061 8.349 8.240 0.081 0.000 0.551 92 P HA 0.108 4.546 4.420 0.029 0.000 0.233 92 P C 0.516 177.832 177.300 0.027 0.000 1.167 92 P CA 1.288 64.403 63.100 0.026 0.000 0.770 92 P CB 0.316 32.025 31.700 0.015 0.000 0.837 93 E N -2.056 118.156 120.200 0.021 0.000 2.216 93 E HA 0.017 4.369 4.350 0.003 0.000 0.192 93 E C 0.761 177.372 176.600 0.018 0.000 0.973 93 E CA 0.765 57.166 56.400 0.002 0.000 0.851 93 E CB 0.366 30.049 29.700 -0.028 0.000 0.804 93 E HN 0.149 8.462 8.360 0.020 0.058 0.477 94 L N 0.006 121.270 121.223 0.068 0.000 2.737 94 L HA 0.122 4.516 4.340 0.091 0.000 0.236 94 L C -1.229 175.879 176.870 0.396 0.000 1.219 94 L CA -1.095 53.889 54.840 0.241 0.000 1.021 94 L CB -0.546 41.667 42.059 0.256 0.000 1.291 94 L HN -0.889 7.284 8.230 0.058 0.092 0.470 95 D N -1.867 118.653 120.400 0.199 0.000 2.356 95 D HA -0.246 4.522 4.640 0.078 -0.081 0.272 95 D C 0.511 176.896 176.300 0.141 0.000 1.337 95 D CA 0.564 54.637 54.000 0.121 0.000 0.970 95 D CB -1.201 39.640 40.800 0.067 0.000 1.092 95 D HN -0.711 7.625 8.370 0.131 0.113 0.516 96 G N 2.420 111.231 108.800 0.019 0.000 2.155 96 G HA2 -0.313 3.567 3.960 -0.133 0.000 0.130 96 G HA3 -0.313 3.675 3.960 0.046 0.000 0.130 96 G C -0.193 174.330 174.900 -0.628 0.000 1.027 96 G CA -0.424 44.613 45.100 -0.105 0.000 0.705 96 G HN 0.377 8.580 8.290 -0.049 0.057 0.496 97 I N 0.946 120.843 120.570 -1.122 0.000 2.880 97 I HA -0.138 0.463 4.170 -5.949 0.000 0.296 97 I C -1.621 173.784 176.117 -1.188 0.000 1.220 97 I CA 0.058 59.960 61.300 -2.329 0.000 1.435 97 I CB 0.955 38.360 38.000 -0.992 0.000 1.339 97 I HN -0.545 7.344 8.210 -0.534 0.000 0.583 98 V N 8.358 127.677 119.914 -0.992 0.000 2.350 98 V HA 0.321 4.372 4.120 -0.396 -0.169 0.285 98 V C -1.028 174.899 176.094 -0.279 0.000 1.014 98 V CA -1.873 60.168 62.300 -0.433 0.000 0.831 98 V CB 0.595 32.279 31.823 -0.231 0.000 1.000 98 V HN 0.119 7.559 8.190 -1.250 0.000 0.433 99 V N 7.123 126.875 119.914 -0.271 0.000 2.837 99 V HA 0.430 4.601 4.120 -0.071 -0.093 0.310 99 V C -0.318 175.791 176.094 0.025 0.000 1.059 99 V CA -2.313 59.915 62.300 -0.119 0.000 1.004 99 V CB 1.544 33.248 31.823 -0.198 0.000 1.045 99 V HN 0.561 8.427 8.190 -0.341 0.120 0.465 100 D N 4.200 124.670 120.400 0.117 0.000 2.492 100 D HA 0.301 5.005 4.640 0.107 0.000 0.248 100 D C -1.834 174.603 176.300 0.228 0.000 1.101 100 D CA -1.198 52.894 54.000 0.153 0.000 0.840 100 D CB 3.753 44.641 40.800 0.146 0.000 1.209 100 D HN 0.959 9.267 8.370 0.140 0.146 0.524 101 V N 5.407 125.448 119.914 0.212 0.000 2.481 101 V HA 0.261 4.479 4.120 0.164 0.000 0.286 101 V C -1.246 174.986 176.094 0.230 0.000 1.042 101 V CA -3.090 59.352 62.300 0.237 0.000 0.928 101 V CB 1.757 33.764 31.823 0.305 0.000 0.986 101 V HN -0.320 7.878 8.190 0.182 0.102 0.462 102 P HA 0.265 4.654 4.420 -0.051 0.000 0.281 102 P C -1.299 175.757 177.300 -0.406 0.000 1.281 102 P CA -1.825 61.230 63.100 -0.074 0.000 0.811 102 P CB 1.425 33.149 31.700 0.041 0.000 1.154 103 D N -2.670 117.541 120.400 -0.315 0.000 2.346 103 D HA -0.019 4.047 4.640 -0.956 0.000 0.206 103 D C 0.317 176.530 176.300 -0.145 0.000 1.001 103 D CA 1.501 55.249 54.000 -0.420 0.000 0.871 103 D CB 0.548 41.259 40.800 -0.147 0.000 0.943 103 D HN 0.226 8.522 8.370 -0.123 0.000 0.518 104 R N -1.079 119.432 120.500 0.018 0.000 2.790 104 R HA 0.270 4.673 4.340 0.105 0.000 0.274 104 R C -1.015 175.433 176.300 0.248 0.000 1.334 104 R CA -1.402 54.782 56.100 0.139 0.000 1.543 104 R CB -1.547 28.858 30.300 0.176 0.000 1.154 104 R HN 0.009 8.271 8.270 0.053 0.040 0.601 105 Q N 3.087 122.979 119.800 0.153 0.000 3.041 105 Q HA 0.188 4.742 4.340 0.357 0.000 0.372 105 Q C -0.532 175.489 176.000 0.035 0.000 1.241 105 Q CA -1.339 54.548 55.803 0.141 0.000 1.010 105 Q CB -1.050 27.706 28.738 0.028 0.000 1.467 105 Q HN 0.274 8.582 8.270 0.064 0.000 0.462 106 W N 0.000 121.318 121.300 0.030 0.000 2.388 106 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 106 W CA 0.000 57.338 57.345 -0.012 0.000 1.226 106 W CB 0.000 29.444 29.460 -0.027 0.000 1.126 106 W HN 0.000 8.239 8.180 0.211 0.068 0.535