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 3hck_1_A DATA FIRST_RESID 1 DATA SEQUENCE METEEWFFKG ISRKDAERQL LAPGNMLGSF MIRDSETTKG SYSLSVRDYD DATA SEQUENCE PRQGDTVKHY KIRTLDNGGF YISPRSTFST LQELVDHYKK GNDGLCQKLS DATA SEQUENCE VPCMSSK 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 M HA 0.000 4.486 4.480 0.011 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 0.355 120.564 120.200 0.015 0.000 2.745 2 E HA 0.250 4.614 4.350 0.024 0.000 0.306 2 E C -2.151 174.460 176.600 0.018 0.000 1.090 2 E CA -0.274 56.140 56.400 0.023 0.000 0.893 2 E CB 2.200 31.920 29.700 0.034 0.000 1.205 2 E HN 0.265 8.630 8.360 0.009 0.000 0.438 3 T N 1.345 115.911 114.554 0.020 0.000 2.906 3 T HA 0.271 4.617 4.350 -0.007 0.000 0.295 3 T C -1.506 173.206 174.700 0.020 0.000 1.061 3 T CA -0.862 61.239 62.100 0.001 0.000 1.000 3 T CB 1.552 70.408 68.868 -0.020 0.000 1.103 3 T HN -0.157 8.100 8.240 0.029 0.000 0.486 4 E N 2.254 122.442 120.200 -0.021 0.000 2.279 4 E HA 0.165 4.574 4.350 0.097 0.000 0.252 4 E C -0.881 175.565 176.600 -0.257 0.000 0.894 4 E CA 0.433 56.821 56.400 -0.020 0.000 0.785 4 E CB 1.611 31.370 29.700 0.097 0.000 1.237 4 E HN 0.284 8.605 8.360 -0.064 0.000 0.418 5 E N 2.821 122.915 120.200 -0.177 0.000 3.269 5 E HA 0.258 4.355 4.350 -0.421 0.000 0.221 5 E C -0.554 175.962 176.600 -0.140 0.000 1.113 5 E CA -0.087 56.141 56.400 -0.288 0.000 1.385 5 E CB 0.382 29.931 29.700 -0.251 0.000 1.345 5 E HN 0.430 8.772 8.360 -0.030 0.000 0.435 6 W N -4.143 117.219 121.300 0.104 0.000 2.942 6 W HA 0.033 4.816 4.660 0.204 0.000 0.263 6 W C -1.812 174.946 176.519 0.398 0.000 1.296 6 W CA -1.039 56.440 57.345 0.222 0.000 1.504 6 W CB 0.311 29.909 29.460 0.230 0.000 1.096 6 W HN -0.237 7.428 8.180 -0.776 0.050 0.639 7 F N 0.881 120.713 119.950 -0.197 0.000 2.421 7 F HA 0.164 5.082 4.527 0.450 -0.122 0.337 7 F C -2.327 173.426 175.800 -0.077 0.000 1.105 7 F CA -0.910 57.068 58.000 -0.038 0.000 1.049 7 F CB 1.925 40.552 39.000 -0.621 0.000 1.139 7 F HN -0.733 7.183 8.300 -0.582 0.035 0.479 8 F N 4.675 124.093 119.950 -0.886 0.000 2.611 8 F HA 0.367 4.568 4.527 -0.543 0.000 0.324 8 F C -0.708 174.507 175.800 -0.976 0.000 1.061 8 F CA -1.653 55.917 58.000 -0.716 0.000 0.954 8 F CB 4.275 43.075 39.000 -0.332 0.000 1.301 8 F HN 0.155 8.194 8.300 -0.436 0.000 0.482 9 K N 0.756 120.928 120.400 -0.379 0.000 2.181 9 K HA -0.108 4.015 4.320 -0.329 0.000 0.239 9 K C 0.610 177.095 176.600 -0.191 0.000 1.073 9 K CA 0.072 56.197 56.287 -0.269 0.000 0.839 9 K CB 0.259 32.684 32.500 -0.125 0.000 1.116 9 K HN 0.381 8.494 8.250 -0.228 0.000 0.518 10 G N -0.792 107.940 108.800 -0.114 0.000 2.843 10 G HA2 -0.081 3.994 3.960 -0.100 0.000 0.275 10 G HA3 -0.081 3.842 3.960 -0.063 0.000 0.275 10 G C -1.087 173.772 174.900 -0.069 0.000 0.709 10 G CA -0.266 44.783 45.100 -0.085 0.000 2.089 10 G HN 0.317 8.557 8.290 -0.084 0.000 0.571 11 I N 3.325 123.850 120.570 -0.076 0.000 2.662 11 I HA 0.037 4.175 4.170 -0.052 0.000 0.291 11 I C -1.146 174.926 176.117 -0.076 0.000 1.046 11 I CA -0.768 60.492 61.300 -0.066 0.000 1.361 11 I CB 2.399 40.357 38.000 -0.069 0.000 1.429 11 I HN 0.142 8.258 8.210 -0.092 0.039 0.558 12 S N 4.186 119.842 115.700 -0.073 0.000 2.614 12 S HA 0.118 4.879 4.470 -0.074 -0.336 0.265 12 S C 1.271 175.804 174.600 -0.113 0.000 1.303 12 S CA -1.347 56.804 58.200 -0.080 0.000 1.000 12 S CB 2.179 65.340 63.200 -0.065 0.000 0.935 12 S HN -0.142 8.130 8.310 -0.064 0.000 0.551 13 R N 2.042 122.462 120.500 -0.134 0.000 2.148 13 R HA -0.215 3.976 4.340 -0.248 0.000 0.223 13 R C 1.542 177.729 176.300 -0.187 0.000 1.088 13 R CA 3.169 59.140 56.100 -0.216 0.000 0.985 13 R CB -0.288 29.861 30.300 -0.252 0.000 0.880 13 R HN 0.712 8.914 8.270 -0.114 0.000 0.451 14 K N -1.978 118.351 120.400 -0.119 0.000 2.243 14 K HA -0.135 4.136 4.320 -0.083 0.000 0.201 14 K C 1.938 178.495 176.600 -0.073 0.000 1.051 14 K CA 2.786 59.023 56.287 -0.083 0.000 0.970 14 K CB -0.244 32.221 32.500 -0.060 0.000 0.755 14 K HN -0.625 7.545 8.250 -0.102 0.019 0.465 15 D N -0.188 120.165 120.400 -0.079 0.000 2.213 15 D HA -0.063 4.544 4.640 -0.056 0.000 0.205 15 D C 1.740 177.983 176.300 -0.095 0.000 0.961 15 D CA 2.779 56.736 54.000 -0.072 0.000 0.853 15 D CB 0.022 40.784 40.800 -0.064 0.000 0.967 15 D HN -0.022 8.184 8.370 -0.086 0.112 0.496 16 A N -0.917 121.830 122.820 -0.122 0.000 2.016 16 A HA -0.154 4.048 4.320 -0.197 0.000 0.217 16 A C 1.416 178.942 177.584 -0.098 0.000 1.162 16 A CA 2.670 54.616 52.037 -0.151 0.000 0.662 16 A CB -0.284 18.618 19.000 -0.164 0.000 0.812 16 A HN 0.085 7.974 8.150 -0.127 0.185 0.450 17 E N -2.221 117.936 120.200 -0.071 0.000 2.216 17 E HA -0.219 4.151 4.350 0.032 0.000 0.192 17 E C 2.403 178.992 176.600 -0.019 0.000 0.988 17 E CA 2.887 59.281 56.400 -0.011 0.000 0.834 17 E CB -0.060 29.641 29.700 0.001 0.000 0.772 17 E HN -0.547 7.642 8.360 -0.094 0.115 0.479 18 R N -1.651 118.826 120.500 -0.038 0.000 2.193 18 R HA -0.103 4.226 4.340 -0.018 0.000 0.213 18 R C 2.157 178.437 176.300 -0.033 0.000 1.055 18 R CA 2.242 58.324 56.100 -0.029 0.000 0.995 18 R CB -0.065 30.217 30.300 -0.030 0.000 0.893 18 R HN -0.616 7.499 8.270 -0.052 0.123 0.459 19 Q N -2.678 117.088 119.800 -0.057 0.000 2.269 19 Q HA -0.139 4.175 4.340 -0.043 0.000 0.201 19 Q C 1.783 177.748 176.000 -0.059 0.000 0.946 19 Q CA 2.222 57.983 55.803 -0.069 0.000 0.877 19 Q CB 0.485 29.144 28.738 -0.132 0.000 0.963 19 Q HN -0.562 7.533 8.270 -0.075 0.130 0.472 20 L N -1.675 119.518 121.223 -0.050 0.000 2.084 20 L HA -0.234 4.086 4.340 -0.033 0.000 0.202 20 L C 1.979 178.849 176.870 0.001 0.000 1.074 20 L CA 2.484 57.311 54.840 -0.022 0.000 0.757 20 L CB 0.496 42.556 42.059 0.001 0.000 0.918 20 L HN -0.637 7.466 8.230 -0.050 0.096 0.444 21 L N -4.423 116.803 121.223 0.005 0.000 2.456 21 L HA -0.298 4.056 4.340 0.023 0.000 0.224 21 L C 0.150 177.025 176.870 0.008 0.000 1.148 21 L CA 0.395 55.243 54.840 0.013 0.000 0.825 21 L CB -0.713 41.353 42.059 0.011 0.000 0.937 21 L HN -0.568 7.663 8.230 0.001 0.000 0.450 22 A N -1.210 121.609 122.820 -0.001 0.000 2.492 22 A HA -0.036 4.284 4.320 0.000 0.000 0.236 22 A C -1.854 175.734 177.584 0.006 0.000 1.078 22 A CA -1.374 50.663 52.037 -0.000 0.000 0.773 22 A CB -0.742 18.255 19.000 -0.006 0.000 1.023 22 A HN -0.826 7.235 8.150 -0.009 0.084 0.504 23 P HA -0.103 4.324 4.420 0.011 0.000 0.277 23 P C -0.701 176.604 177.300 0.009 0.000 1.354 23 P CA 0.369 63.475 63.100 0.009 0.000 0.891 23 P CB -1.297 30.408 31.700 0.008 0.000 1.058 24 G N 4.664 113.470 108.800 0.010 0.000 3.758 24 G HA2 -0.091 3.875 3.960 0.010 0.000 0.206 24 G HA3 -0.091 3.875 3.960 0.010 0.000 0.206 24 G C -0.814 174.093 174.900 0.010 0.000 0.946 24 G CA 0.204 45.310 45.100 0.010 0.000 0.885 24 G HN 0.103 8.400 8.290 0.012 0.000 0.392 25 N N 1.679 120.384 118.700 0.009 0.000 2.476 25 N HA 0.144 4.888 4.740 0.007 0.000 0.275 25 N C -1.408 174.113 175.510 0.019 0.000 1.190 25 N CA 0.303 53.359 53.050 0.009 0.000 0.977 25 N CB 1.777 40.265 38.487 0.002 0.000 1.200 25 N HN -0.464 7.921 8.380 0.008 0.000 0.515 26 M N -4.325 115.290 119.600 0.025 0.000 2.683 26 M HA 0.368 4.870 4.480 0.037 0.000 0.274 26 M C -1.889 174.439 176.300 0.048 0.000 1.272 26 M CA -0.521 54.799 55.300 0.033 0.000 0.833 26 M CB 3.020 35.633 32.600 0.021 0.000 1.708 26 M HN 0.548 8.852 8.290 0.024 0.000 0.463 27 L N 1.209 122.462 121.223 0.050 0.000 2.720 27 L HA -0.423 3.968 4.340 0.086 0.000 0.289 27 L C 0.851 177.764 176.870 0.071 0.000 1.232 27 L CA 2.321 57.199 54.840 0.063 0.000 0.915 27 L CB -0.414 41.668 42.059 0.037 0.000 1.184 27 L HN 0.466 8.720 8.230 0.040 0.000 0.491 28 G N 4.581 113.443 108.800 0.103 0.000 2.218 28 G HA2 -0.344 3.698 3.960 0.138 0.000 0.216 28 G HA3 -0.344 3.686 3.960 0.118 0.000 0.216 28 G C -0.129 174.907 174.900 0.227 0.000 0.994 28 G CA -0.038 45.148 45.100 0.142 0.000 0.637 28 G HN 0.094 8.450 8.290 0.111 0.000 0.505 29 S N 4.750 120.538 115.700 0.147 0.000 2.510 29 S HA 0.792 5.552 4.470 0.027 -0.274 0.279 29 S C -0.720 173.983 174.600 0.173 0.000 1.284 29 S CA 1.664 59.915 58.200 0.085 0.000 1.059 29 S CB 0.422 63.632 63.200 0.018 0.000 0.901 29 S HN -0.238 8.068 8.310 0.106 0.067 0.491 30 F N -0.244 119.760 119.950 0.090 0.000 2.588 30 F HA 0.948 5.669 4.527 0.101 -0.134 0.314 30 F C -2.411 173.472 175.800 0.137 0.000 1.069 30 F CA -2.379 55.686 58.000 0.109 0.000 0.931 30 F CB 3.869 42.938 39.000 0.114 0.000 1.260 30 F HN -0.171 7.831 8.300 -0.497 0.000 0.465 31 M N -3.229 116.540 119.600 0.282 0.000 2.520 31 M HA 0.628 5.409 4.480 0.333 -0.101 0.280 31 M C -2.359 174.133 176.300 0.320 0.000 1.232 31 M CA -0.393 55.040 55.300 0.221 0.000 0.892 31 M CB 4.716 37.218 32.600 -0.163 0.000 1.728 31 M HN 0.876 9.260 8.290 0.329 0.104 0.475 32 I N -0.394 120.452 120.570 0.459 0.000 2.648 32 I HA 0.504 4.891 4.170 0.361 0.000 0.304 32 I C -1.406 174.898 176.117 0.311 0.000 1.009 32 I CA -1.388 60.192 61.300 0.467 0.000 1.114 32 I CB 3.501 41.924 38.000 0.705 0.000 1.293 32 I HN 0.585 9.166 8.210 0.617 0.000 0.449 33 R N 0.396 121.034 120.500 0.231 0.000 2.594 33 R HA 0.611 5.053 4.340 -0.143 -0.188 0.265 33 R C -2.128 174.184 176.300 0.021 0.000 1.070 33 R CA -1.454 54.661 56.100 0.025 0.000 0.909 33 R CB 3.386 33.662 30.300 -0.040 0.000 1.243 33 R HN 0.308 8.753 8.270 0.291 0.000 0.455 34 D N 2.124 122.462 120.400 -0.103 0.000 2.344 34 D HA 0.196 4.539 4.640 -0.495 0.000 0.244 34 D C -0.075 176.145 176.300 -0.133 0.000 1.134 34 D CA 1.026 54.869 54.000 -0.262 0.000 0.930 34 D CB 1.424 42.069 40.800 -0.258 0.000 1.175 34 D HN 0.046 8.323 8.370 -0.155 0.000 0.437 35 S N 0.646 116.277 115.700 -0.116 0.000 2.580 35 S HA -0.162 4.292 4.470 -0.025 0.000 0.266 35 S C 0.100 174.675 174.600 -0.042 0.000 1.354 35 S CA 1.016 59.191 58.200 -0.041 0.000 1.008 35 S CB 0.524 63.724 63.200 0.001 0.000 0.898 35 S HN 0.280 8.488 8.310 -0.170 0.000 0.555 36 E N 2.397 122.581 120.200 -0.027 0.000 2.279 36 E HA 0.157 4.489 4.350 -0.028 0.000 0.199 36 E C 1.159 177.751 176.600 -0.012 0.000 0.893 36 E CA 1.992 58.377 56.400 -0.025 0.000 0.978 36 E CB 0.859 30.540 29.700 -0.031 0.000 0.964 36 E HN 0.569 8.917 8.360 -0.020 0.000 0.486 37 T N -0.263 114.287 114.554 -0.008 0.000 2.866 37 T HA -0.010 4.340 4.350 -0.001 0.000 0.250 37 T C 1.286 175.991 174.700 0.009 0.000 1.033 37 T CA 1.982 64.082 62.100 -0.000 0.000 1.145 37 T CB 0.071 68.938 68.868 -0.001 0.000 0.866 37 T HN -0.023 8.211 8.240 -0.010 0.000 0.434 38 T N 5.203 119.766 114.554 0.015 0.000 3.855 38 T HA 0.065 4.431 4.350 0.027 0.000 0.306 38 T C -1.380 173.340 174.700 0.035 0.000 1.575 38 T CA -0.675 61.442 62.100 0.028 0.000 1.214 38 T CB -0.778 68.112 68.868 0.035 0.000 1.262 38 T HN -0.348 7.900 8.240 0.012 0.000 0.883 39 K N 2.575 122.991 120.400 0.027 0.000 2.542 39 K HA -0.523 3.804 4.320 0.011 0.000 0.276 39 K C 1.510 178.146 176.600 0.059 0.000 0.963 39 K CA 2.079 58.383 56.287 0.029 0.000 0.975 39 K CB 0.168 32.683 32.500 0.024 0.000 0.901 39 K HN -0.439 7.775 8.250 0.021 0.048 0.506 40 G N 2.005 110.852 108.800 0.079 0.000 2.234 40 G HA2 -0.332 3.733 3.960 0.174 0.000 0.235 40 G HA3 -0.332 3.703 3.960 0.124 0.000 0.235 40 G C -0.589 174.458 174.900 0.245 0.000 0.997 40 G CA -0.092 45.097 45.100 0.148 0.000 0.623 40 G HN 0.698 9.017 8.290 0.047 0.000 0.514 41 S N 0.988 116.802 115.700 0.190 0.000 2.638 41 S HA 0.370 5.088 4.470 0.413 0.000 0.298 41 S C -1.781 172.973 174.600 0.256 0.000 1.111 41 S CA -0.250 58.119 58.200 0.281 0.000 1.027 41 S CB 2.817 66.121 63.200 0.173 0.000 1.064 41 S HN -0.721 7.574 8.310 0.109 0.081 0.525 42 Y N 0.529 120.945 120.300 0.194 0.000 2.567 42 Y HA 0.107 4.761 4.550 0.173 0.000 0.333 42 Y C -0.974 175.008 175.900 0.136 0.000 1.106 42 Y CA -0.667 57.537 58.100 0.173 0.000 1.157 42 Y CB 3.727 42.288 38.460 0.168 0.000 1.277 42 Y HN 0.099 8.726 8.280 0.577 0.000 0.490 43 S N -0.689 115.171 115.700 0.267 0.000 2.677 43 S HA 0.342 5.048 4.470 0.213 -0.109 0.283 43 S C -2.141 172.597 174.600 0.230 0.000 1.159 43 S CA -0.332 57.989 58.200 0.201 0.000 1.001 43 S CB 2.276 65.539 63.200 0.105 0.000 1.032 43 S HN 0.717 9.184 8.310 0.263 0.000 0.487 44 L N 5.789 127.174 121.223 0.270 0.000 2.360 44 L HA 0.459 4.974 4.340 0.292 0.000 0.271 44 L C -1.775 175.291 176.870 0.328 0.000 1.057 44 L CA -1.275 53.752 54.840 0.312 0.000 0.803 44 L CB 3.115 45.375 42.059 0.336 0.000 1.207 44 L HN 0.913 9.210 8.230 0.282 0.102 0.445 45 S N 4.254 120.141 115.700 0.313 0.000 2.677 45 S HA 0.581 5.432 4.470 0.337 -0.179 0.283 45 S C -1.860 172.912 174.600 0.287 0.000 1.159 45 S CA -0.240 58.143 58.200 0.305 0.000 1.001 45 S CB 2.109 65.448 63.200 0.233 0.000 1.032 45 S HN 0.636 9.130 8.310 0.306 0.000 0.487 46 V N 4.355 124.431 119.914 0.269 0.000 3.001 46 V HA 0.591 5.006 4.120 0.278 -0.129 0.314 46 V C -1.622 174.557 176.094 0.142 0.000 1.099 46 V CA -2.361 60.093 62.300 0.257 0.000 0.989 46 V CB 3.919 35.932 31.823 0.316 0.000 1.040 46 V HN 0.934 9.251 8.190 0.212 0.000 0.434 47 R N 1.316 121.899 120.500 0.137 0.000 2.349 47 R HA 0.173 4.548 4.340 0.058 0.000 0.299 47 R C -1.172 175.183 176.300 0.092 0.000 1.027 47 R CA -0.012 56.143 56.100 0.091 0.000 0.958 47 R CB 1.683 32.038 30.300 0.092 0.000 1.047 47 R HN 0.181 8.555 8.270 0.173 0.000 0.468 48 D N 4.259 124.700 120.400 0.068 0.000 2.570 48 D HA 0.249 4.954 4.640 0.108 0.000 0.244 48 D C -2.783 173.590 176.300 0.122 0.000 1.178 48 D CA -1.178 52.873 54.000 0.085 0.000 0.881 48 D CB 4.400 45.224 40.800 0.040 0.000 1.453 48 D HN 0.409 8.695 8.370 0.040 0.108 0.447 49 Y N 0.521 120.819 120.300 -0.003 0.000 2.576 49 Y HA 0.838 5.556 4.550 -0.009 -0.174 0.346 49 Y C -1.973 173.923 175.900 -0.007 0.000 1.018 49 Y CA -1.455 56.642 58.100 -0.005 0.000 1.050 49 Y CB 4.153 42.613 38.460 0.000 0.000 1.280 49 Y HN 0.115 8.516 8.280 0.203 0.000 0.474 50 D N 1.469 121.703 120.400 -0.278 0.000 2.738 50 D HA 0.507 5.176 4.640 0.048 0.000 0.237 50 D C -1.883 174.373 176.300 -0.074 0.000 1.123 50 D CA -2.954 50.987 54.000 -0.098 0.000 0.856 50 D CB 3.966 44.680 40.800 -0.143 0.000 1.552 50 D HN 0.682 8.323 8.370 -0.986 0.138 0.480 51 P HA 0.120 4.661 4.420 0.202 0.000 0.242 51 P C -0.739 176.578 177.300 0.029 0.000 1.197 51 P CA 1.465 64.629 63.100 0.107 0.000 0.765 51 P CB 0.383 32.138 31.700 0.091 0.000 0.936 52 R N -1.991 118.491 120.500 -0.029 0.000 2.064 52 R HA 0.043 4.373 4.340 -0.016 0.000 0.210 52 R C 1.051 177.306 176.300 -0.076 0.000 1.221 52 R CA 1.455 57.531 56.100 -0.039 0.000 1.055 52 R CB -0.377 29.902 30.300 -0.036 0.000 0.946 52 R HN -0.142 8.027 8.270 -0.051 0.070 0.459 53 Q N -1.595 118.129 119.800 -0.127 0.000 2.036 53 Q HA -0.069 4.208 4.340 -0.105 0.000 0.195 53 Q C 0.478 176.326 176.000 -0.253 0.000 0.971 53 Q CA 0.792 56.502 55.803 -0.155 0.000 0.826 53 Q CB 1.167 29.816 28.738 -0.149 0.000 0.896 53 Q HN 0.251 8.441 8.270 -0.133 0.000 0.449 54 G N -2.206 106.292 108.800 -0.503 0.000 2.130 54 G HA2 -0.181 2.985 3.960 -1.510 0.000 0.151 54 G HA3 -0.181 3.447 3.960 -0.554 0.000 0.151 54 G C -2.133 171.938 174.900 -1.381 0.000 1.173 54 G CA -0.555 43.925 45.100 -1.034 0.000 1.278 54 G HN -0.355 7.639 8.290 -0.492 0.000 0.479 55 D N 5.011 125.034 120.400 -0.628 0.000 2.351 55 D HA 0.166 4.759 4.640 -0.078 0.000 0.251 55 D C -0.443 175.763 176.300 -0.155 0.000 1.137 55 D CA 1.104 54.988 54.000 -0.194 0.000 0.879 55 D CB 0.345 41.172 40.800 0.045 0.000 1.181 55 D HN 0.009 8.177 8.370 -0.336 0.000 0.448 56 T N -1.100 113.399 114.554 -0.092 0.000 2.816 56 T HA 0.332 4.639 4.350 -0.071 0.000 0.299 56 T C -2.087 172.580 174.700 -0.055 0.000 1.230 56 T CA -2.358 59.692 62.100 -0.084 0.000 1.007 56 T CB 3.049 71.842 68.868 -0.125 0.000 1.289 56 T HN 0.875 9.098 8.240 -0.030 0.000 0.508 57 V N 0.259 120.112 119.914 -0.102 0.000 2.588 57 V HA 0.317 4.486 4.120 -0.084 -0.099 0.304 57 V C -0.786 174.991 176.094 -0.528 0.000 1.042 57 V CA -1.534 60.674 62.300 -0.154 0.000 0.877 57 V CB 2.964 34.806 31.823 0.031 0.000 0.996 57 V HN 0.177 8.299 8.190 -0.113 0.000 0.425 58 K N 5.427 125.527 120.400 -0.500 0.000 2.123 58 K HA 0.293 4.108 4.320 -0.843 0.000 0.259 58 K C -1.625 174.434 176.600 -0.902 0.000 0.960 58 K CA -2.239 53.603 56.287 -0.742 0.000 0.872 58 K CB 2.535 34.785 32.500 -0.418 0.000 1.079 58 K HN 0.781 8.790 8.250 -0.231 0.103 0.440 59 H N 0.996 119.738 119.070 -0.546 0.000 2.840 59 H HA 0.611 5.228 4.556 -0.192 -0.176 0.340 59 H C -0.761 174.271 175.328 -0.493 0.000 1.004 59 H CA -1.481 54.350 56.048 -0.362 0.000 1.288 59 H CB 1.693 31.363 29.762 -0.153 0.000 1.607 59 H HN 0.190 7.938 8.280 -0.887 0.000 0.522 60 Y N 3.004 123.395 120.300 0.151 0.000 2.341 60 Y HA 0.140 4.742 4.550 0.088 0.000 0.338 60 Y C -1.164 174.803 175.900 0.113 0.000 0.965 60 Y CA -1.589 56.576 58.100 0.109 0.000 1.108 60 Y CB 1.900 40.421 38.460 0.101 0.000 1.180 60 Y HN 0.523 8.880 8.280 0.303 0.104 0.458 61 K N 3.245 123.767 120.400 0.202 0.000 2.295 61 K HA 0.073 4.489 4.320 0.160 0.000 0.270 61 K C -1.144 175.533 176.600 0.129 0.000 1.011 61 K CA 0.142 56.517 56.287 0.147 0.000 0.953 61 K CB 0.559 33.114 32.500 0.091 0.000 0.956 61 K HN 0.499 8.850 8.250 0.170 0.000 0.477 62 I N 2.536 123.193 120.570 0.145 0.000 2.411 62 I HA 0.205 4.386 4.170 0.019 0.000 0.284 62 I C -1.145 175.041 176.117 0.114 0.000 1.012 62 I CA -0.778 60.593 61.300 0.118 0.000 1.119 62 I CB 1.946 40.061 38.000 0.191 0.000 1.261 62 I HN 0.435 8.671 8.210 0.187 0.086 0.448 63 R N 6.553 126.974 120.500 -0.131 0.000 2.596 63 R HA 0.444 4.828 4.340 0.073 0.000 0.267 63 R C -1.490 174.847 176.300 0.062 0.000 1.026 63 R CA -2.222 53.818 56.100 -0.101 0.000 1.087 63 R CB 2.975 33.106 30.300 -0.283 0.000 1.132 63 R HN -0.062 7.975 8.270 -0.389 0.000 0.531 64 T N -2.524 112.142 114.554 0.188 0.000 2.942 64 T HA 0.755 5.307 4.350 0.081 -0.154 0.289 64 T C -0.571 174.239 174.700 0.184 0.000 1.044 64 T CA -1.944 60.204 62.100 0.080 0.000 1.023 64 T CB 2.351 71.081 68.868 -0.230 0.000 1.123 64 T HN 0.098 8.437 8.240 0.166 0.000 0.512 65 L N -0.285 120.927 121.223 -0.018 0.000 2.334 65 L HA 0.199 4.498 4.340 -0.069 0.000 0.270 65 L C 0.817 177.631 176.870 -0.092 0.000 1.018 65 L CA -1.016 53.763 54.840 -0.103 0.000 0.811 65 L CB 1.343 43.260 42.059 -0.237 0.000 1.271 65 L HN -0.398 7.762 8.230 -0.116 0.000 0.443 66 D N 0.119 120.473 120.400 -0.076 0.000 2.092 66 D HA -0.218 4.397 4.640 -0.043 0.000 0.193 66 D C 0.663 176.923 176.300 -0.067 0.000 0.994 66 D CA 2.639 56.605 54.000 -0.057 0.000 0.828 66 D CB 0.214 40.987 40.800 -0.046 0.000 0.963 66 D HN 0.280 8.601 8.370 -0.081 0.000 0.450 67 N N -1.435 117.217 118.700 -0.079 0.000 2.844 67 N HA 0.132 4.833 4.740 -0.064 0.000 0.268 67 N C -1.159 174.299 175.510 -0.088 0.000 1.574 67 N CA -0.078 52.928 53.050 -0.072 0.000 0.838 67 N CB -0.393 38.059 38.487 -0.058 0.000 1.177 67 N HN -0.149 8.176 8.380 -0.091 0.000 0.495 68 G N -0.237 108.503 108.800 -0.101 0.000 3.331 68 G HA2 0.175 4.088 3.960 -0.080 0.000 0.153 68 G HA3 0.175 4.063 3.960 -0.121 0.000 0.153 68 G C -1.879 172.958 174.900 -0.105 0.000 1.216 68 G CA 0.838 45.878 45.100 -0.101 0.000 1.426 68 G HN -0.263 7.962 8.290 -0.109 0.000 0.705 69 G N -1.097 107.622 108.800 -0.135 0.000 3.454 69 G HA2 0.264 4.001 3.960 -0.371 0.000 0.162 69 G HA3 0.264 4.371 3.960 0.018 -0.136 0.162 69 G C -2.456 172.173 174.900 -0.452 0.000 1.223 69 G CA 0.266 45.231 45.100 -0.225 0.000 1.394 69 G HN -0.512 7.707 8.290 -0.117 0.000 0.709 70 F N -0.705 119.308 119.950 0.104 0.000 2.540 70 F HA 0.898 5.725 4.527 0.212 -0.173 0.317 70 F C -1.561 174.422 175.800 0.304 0.000 1.104 70 F CA -1.569 56.517 58.000 0.145 0.000 0.913 70 F CB 4.249 43.207 39.000 -0.071 0.000 1.170 70 F HN 0.560 9.105 8.300 0.407 0.000 0.450 71 Y N -2.313 118.119 120.300 0.220 0.000 2.544 71 Y HA 0.501 5.240 4.550 0.315 0.000 0.342 71 Y C -2.599 173.412 175.900 0.184 0.000 1.062 71 Y CA -1.418 56.805 58.100 0.204 0.000 1.023 71 Y CB 2.002 40.518 38.460 0.092 0.000 1.308 71 Y HN 0.880 9.373 8.280 0.356 0.000 0.457 72 I N 0.631 121.268 120.570 0.112 0.000 3.443 72 I HA 0.167 4.256 4.170 -0.135 0.000 0.277 72 I C 0.488 176.648 176.117 0.071 0.000 1.169 72 I CA 0.781 62.094 61.300 0.020 0.000 1.419 72 I CB 1.369 39.450 38.000 0.136 0.000 1.331 72 I HN 0.775 9.166 8.210 0.302 0.000 0.458 73 S N -0.722 115.088 115.700 0.184 0.000 2.509 73 S HA 0.449 5.000 4.470 0.136 0.000 0.297 73 S C -1.592 173.144 174.600 0.228 0.000 1.118 73 S CA -2.996 55.305 58.200 0.168 0.000 1.074 73 S CB 1.234 64.508 63.200 0.124 0.000 1.038 73 S HN -0.351 8.104 8.310 0.243 0.000 0.498 74 P HA 0.175 4.704 4.420 0.182 0.000 0.225 74 P C -1.455 175.881 177.300 0.062 0.000 1.768 74 P CA 0.095 63.283 63.100 0.146 0.000 0.943 74 P CB -0.705 31.067 31.700 0.120 0.000 1.936 75 R N -0.971 119.559 120.500 0.049 0.000 4.142 75 R HA 0.140 4.473 4.340 -0.011 0.000 0.135 75 R C -0.145 176.116 176.300 -0.065 0.000 0.823 75 R CA -0.104 55.993 56.100 -0.004 0.000 0.963 75 R CB 1.717 32.023 30.300 0.011 0.000 1.474 75 R HN 0.288 8.527 8.270 0.086 0.082 0.460 76 S N 1.345 116.987 115.700 -0.097 0.000 2.502 76 S HA 0.277 4.597 4.470 -0.250 0.000 0.304 76 S C -1.331 173.023 174.600 -0.411 0.000 1.097 76 S CA -0.615 57.418 58.200 -0.278 0.000 1.045 76 S CB 1.745 64.730 63.200 -0.358 0.000 1.019 76 S HN -0.027 8.262 8.310 -0.034 0.000 0.481 77 T N 0.580 114.848 114.554 -0.476 0.000 2.949 77 T HA 0.223 4.492 4.350 -0.136 0.000 0.287 77 T C -1.129 173.137 174.700 -0.723 0.000 1.034 77 T CA -1.464 60.415 62.100 -0.369 0.000 1.018 77 T CB 1.551 70.343 68.868 -0.128 0.000 1.135 77 T HN 0.027 8.025 8.240 -0.404 0.000 0.532 78 F N -1.164 118.793 119.950 0.011 0.000 2.547 78 F HA 0.283 4.789 4.527 -0.034 0.000 0.316 78 F C 0.348 176.181 175.800 0.055 0.000 1.121 78 F CA -0.860 57.134 58.000 -0.010 0.000 0.911 78 F CB 2.915 41.874 39.000 -0.068 0.000 1.179 78 F HN 0.338 8.838 8.300 0.335 0.000 0.443 79 S N 1.418 117.224 115.700 0.176 0.000 2.423 79 S HA -0.255 4.282 4.470 0.111 0.000 0.231 79 S C -0.970 173.763 174.600 0.222 0.000 1.014 79 S CA 2.754 61.040 58.200 0.143 0.000 0.965 79 S CB 0.359 63.603 63.200 0.074 0.000 0.785 79 S HN 0.608 8.994 8.310 0.127 0.000 0.495 80 T N -5.370 109.297 114.554 0.189 0.000 2.901 80 T HA 0.090 4.523 4.350 0.139 0.000 0.293 80 T C -0.624 174.035 174.700 -0.068 0.000 1.084 80 T CA -1.803 60.352 62.100 0.091 0.000 1.008 80 T CB 3.020 71.919 68.868 0.051 0.000 1.170 80 T HN -0.919 7.416 8.240 0.190 0.019 0.509 81 L N -0.210 120.857 121.223 -0.260 0.000 2.270 81 L HA -0.132 3.906 4.340 -0.504 0.000 0.210 81 L C 1.368 177.973 176.870 -0.442 0.000 1.104 81 L CA 2.517 57.094 54.840 -0.439 0.000 0.804 81 L CB -0.111 41.639 42.059 -0.516 0.000 0.937 81 L HN 0.278 8.361 8.230 -0.245 0.000 0.450 82 Q N -0.793 118.874 119.800 -0.222 0.000 2.224 82 Q HA -0.344 3.784 4.340 -0.354 0.000 0.203 82 Q C 1.693 177.563 176.000 -0.217 0.000 0.970 82 Q CA 3.026 58.720 55.803 -0.182 0.000 0.865 82 Q CB -0.666 28.101 28.738 0.048 0.000 0.922 82 Q HN 0.548 8.737 8.270 -0.102 0.020 0.445 83 E N -1.644 118.455 120.200 -0.168 0.000 2.230 83 E HA -0.147 4.171 4.350 -0.053 0.000 0.192 83 E C 1.841 178.270 176.600 -0.285 0.000 0.987 83 E CA 2.191 58.537 56.400 -0.090 0.000 0.841 83 E CB -0.008 29.741 29.700 0.081 0.000 0.783 83 E HN -0.444 7.818 8.360 -0.135 0.018 0.481 84 L N 0.215 121.021 121.223 -0.695 0.000 2.270 84 L HA -0.093 3.055 4.340 -1.987 0.000 0.210 84 L C 1.599 177.810 176.870 -1.097 0.000 1.104 84 L CA 2.748 56.711 54.840 -1.462 0.000 0.804 84 L CB -0.019 40.986 42.059 -1.757 0.000 0.937 84 L HN -0.735 7.032 8.230 -0.576 0.117 0.450 85 V N 0.139 119.573 119.914 -0.799 0.000 2.379 85 V HA -0.496 3.181 4.120 -0.738 0.000 0.245 85 V C 1.837 177.688 176.094 -0.406 0.000 1.044 85 V CA 4.367 66.255 62.300 -0.687 0.000 1.036 85 V CB -0.391 30.898 31.823 -0.889 0.000 0.664 85 V HN 0.172 7.840 8.190 -0.717 0.091 0.453 86 D N -1.711 118.515 120.400 -0.289 0.000 2.117 86 D HA -0.305 4.259 4.640 -0.127 0.000 0.198 86 D C 1.860 178.120 176.300 -0.067 0.000 0.982 86 D CA 3.440 57.360 54.000 -0.134 0.000 0.828 86 D CB -0.301 40.459 40.800 -0.067 0.000 0.967 86 D HN -0.679 7.502 8.370 -0.315 0.000 0.464 87 H N 0.559 119.550 119.070 -0.132 0.000 2.421 87 H HA -0.264 4.311 4.556 0.031 0.000 0.298 87 H C 2.384 177.760 175.328 0.081 0.000 1.087 87 H CA 3.802 59.854 56.048 0.007 0.000 1.330 87 H CB 0.493 30.322 29.762 0.111 0.000 1.388 87 H HN -0.536 7.716 8.280 -0.047 0.000 0.526 88 Y N -2.075 118.120 120.300 -0.175 0.000 2.516 88 Y HA 0.143 4.783 4.550 -0.162 -0.188 0.291 88 Y C 1.554 177.269 175.900 -0.309 0.000 1.131 88 Y CA 0.677 58.621 58.100 -0.260 0.000 1.281 88 Y CB -0.671 37.544 38.460 -0.410 0.000 1.013 88 Y HN -0.281 7.897 8.280 0.022 0.115 0.554 89 K N -2.664 117.658 120.400 -0.129 0.000 2.243 89 K HA -0.077 4.135 4.320 -0.181 0.000 0.201 89 K C 1.292 177.831 176.600 -0.101 0.000 1.051 89 K CA 1.981 58.185 56.287 -0.139 0.000 0.970 89 K CB -0.210 32.231 32.500 -0.099 0.000 0.755 89 K HN -0.681 7.326 8.250 -0.109 0.177 0.465 90 K N -3.681 116.647 120.400 -0.121 0.000 2.186 90 K HA -0.054 4.211 4.320 -0.092 0.000 0.202 90 K C 0.345 176.860 176.600 -0.142 0.000 1.052 90 K CA 0.893 57.100 56.287 -0.132 0.000 0.965 90 K CB 1.174 33.568 32.500 -0.177 0.000 0.746 90 K HN -0.553 7.490 8.250 -0.130 0.129 0.457 91 G N -3.012 105.689 108.800 -0.166 0.000 2.556 91 G HA2 0.064 3.947 3.960 -0.127 0.000 0.294 91 G HA3 0.064 3.939 3.960 -0.142 0.000 0.294 91 G C -1.531 173.260 174.900 -0.182 0.000 1.516 91 G CA -0.325 44.685 45.100 -0.151 0.000 0.824 91 G HN -0.714 7.387 8.290 -0.170 0.087 0.535 92 N N 0.602 119.182 118.700 -0.200 0.000 2.043 92 N HA -0.388 4.080 4.740 -0.453 0.000 0.193 92 N C 0.341 175.684 175.510 -0.279 0.000 1.037 92 N CA 1.864 54.728 53.050 -0.310 0.000 0.851 92 N CB -0.178 38.169 38.487 -0.232 0.000 1.027 92 N HN 0.328 8.615 8.380 -0.156 0.000 0.422 93 D N 0.698 121.027 120.400 -0.118 0.000 2.740 93 D HA -0.288 4.352 4.640 0.001 0.000 0.231 93 D C 0.038 176.316 176.300 -0.037 0.000 1.194 93 D CA 1.088 55.087 54.000 -0.001 0.000 0.673 93 D CB -1.306 39.615 40.800 0.203 0.000 0.995 93 D HN 0.351 8.659 8.370 -0.103 0.000 0.411 94 G N -3.696 105.043 108.800 -0.102 0.000 2.796 94 G HA2 -0.237 3.694 3.960 -0.049 0.000 0.198 94 G HA3 -0.237 3.672 3.960 -0.086 0.000 0.198 94 G C -0.704 174.076 174.900 -0.199 0.000 1.062 94 G CA -0.352 44.684 45.100 -0.108 0.000 0.752 94 G HN -0.308 7.919 8.290 -0.105 0.000 0.487 95 L N -0.044 120.957 121.223 -0.370 0.000 2.470 95 L HA -0.060 3.981 4.340 -0.499 0.000 0.243 95 L C 1.168 177.916 176.870 -0.204 0.000 1.227 95 L CA -0.275 54.300 54.840 -0.441 0.000 0.824 95 L CB 0.463 42.111 42.059 -0.684 0.000 1.175 95 L HN -0.531 7.312 8.230 -0.456 0.114 0.503 96 C N -2.185 117.052 119.300 -0.106 0.000 2.475 96 C HA -0.097 4.353 4.460 -0.017 0.000 0.279 96 C C 0.164 175.129 174.990 -0.042 0.000 1.322 96 C CA 0.189 59.197 59.018 -0.017 0.000 1.734 96 C CB 1.090 28.870 27.740 0.065 0.000 2.005 96 C HN 0.602 8.779 8.230 -0.088 0.000 0.495 97 Q N -0.646 119.113 119.800 -0.067 0.000 2.284 97 Q HA 0.144 4.446 4.340 -0.064 0.000 0.269 97 Q C -1.418 174.511 176.000 -0.118 0.000 1.026 97 Q CA -1.366 54.399 55.803 -0.063 0.000 0.831 97 Q CB 3.649 32.383 28.738 -0.008 0.000 1.322 97 Q HN -0.464 7.754 8.270 -0.086 0.000 0.419 98 K N 1.739 122.066 120.400 -0.122 0.000 2.339 98 K HA -0.227 3.994 4.320 -0.240 -0.046 0.260 98 K C -0.915 175.609 176.600 -0.126 0.000 0.989 98 K CA 0.593 56.785 56.287 -0.158 0.000 0.888 98 K CB 0.689 33.118 32.500 -0.117 0.000 0.983 98 K HN 0.237 8.430 8.250 -0.095 0.000 0.515 99 L N -1.288 119.823 121.223 -0.186 0.000 2.375 99 L HA 0.102 4.414 4.340 -0.046 0.000 0.271 99 L C 0.758 177.645 176.870 0.030 0.000 1.107 99 L CA -0.320 54.411 54.840 -0.183 0.000 0.806 99 L CB 0.727 42.312 42.059 -0.789 0.000 1.146 99 L HN -0.257 7.837 8.230 -0.228 0.000 0.447 100 S N 3.146 119.000 115.700 0.257 0.000 2.826 100 S HA 0.169 4.720 4.470 0.135 0.000 0.193 100 S C -0.348 174.457 174.600 0.342 0.000 0.838 100 S CA 0.594 58.930 58.200 0.226 0.000 0.844 100 S CB 1.813 65.106 63.200 0.155 0.000 0.816 100 S HN 0.279 8.849 8.310 0.433 0.000 0.626 101 V N -3.893 116.213 119.914 0.320 0.000 3.007 101 V HA 0.642 4.902 4.120 0.235 0.000 0.311 101 V C -2.676 173.204 176.094 -0.356 0.000 1.120 101 V CA -4.616 57.760 62.300 0.127 0.000 0.980 101 V CB 1.507 33.364 31.823 0.057 0.000 1.033 101 V HN -0.759 7.593 8.190 0.271 0.000 0.429 102 P HA 0.489 4.141 4.420 -1.588 -0.185 0.274 102 P C 0.162 177.288 177.300 -0.291 0.000 1.246 102 P CA -1.289 61.336 63.100 -0.792 0.000 0.795 102 P CB 0.770 32.304 31.700 -0.276 0.000 1.006 103 C N 0.433 119.628 119.300 -0.175 0.000 2.745 103 C HA -0.361 4.222 4.460 -0.067 -0.164 0.402 103 C C 0.629 175.654 174.990 0.058 0.000 1.261 103 C CA 1.605 60.613 59.018 -0.017 0.000 1.908 103 C CB 0.858 28.612 27.740 0.023 0.000 2.707 103 C HN -0.267 7.844 8.230 -0.198 0.000 0.672 104 M N 5.069 124.702 119.600 0.054 0.000 2.255 104 M HA 0.040 4.540 4.480 0.034 0.000 0.336 104 M C -0.480 175.869 176.300 0.081 0.000 1.135 104 M CA 1.615 56.946 55.300 0.051 0.000 1.145 104 M CB 0.856 33.474 32.600 0.030 0.000 1.473 104 M HN -0.228 8.276 8.290 0.034 -0.194 0.462 105 S N 0.416 116.140 115.700 0.040 0.000 2.828 105 S HA 0.141 4.630 4.470 0.032 0.000 0.149 105 S C -1.607 172.991 174.600 -0.004 0.000 0.924 105 S CA 0.031 58.242 58.200 0.018 0.000 1.044 105 S CB -0.161 63.027 63.200 -0.020 0.000 1.595 105 S HN 0.069 8.394 8.310 0.025 0.000 0.454 106 S N 3.312 119.014 115.700 0.002 0.000 2.542 106 S HA 0.450 4.914 4.470 -0.009 0.000 0.293 106 S C -0.756 173.841 174.600 -0.005 0.000 1.089 106 S CA -0.518 57.680 58.200 -0.003 0.000 0.961 106 S CB 1.320 64.522 63.200 0.002 0.000 1.062 106 S HN -0.353 7.963 8.310 0.010 0.000 0.483 107 K N 0.000 120.395 120.400 -0.008 0.000 2.780 107 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 107 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 107 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 107 K HN 0.000 8.244 8.250 -0.010 0.000 0.543