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 2rqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE YEAPPATLEA IHPKGLRVSV PDEGFSLFAF HGKLNEEMEG LEAGHWSRDI DATA SEQUENCE TKPKNGRWIF RDRNAALKIG DKIYFWTFVI KDGLGYRQDN GEWTVEGFVD DATA SEQUENCE EA 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 Y HA 0.000 4.567 4.550 0.029 0.000 0.201 1 Y C 0.000 175.948 175.900 0.081 0.000 1.272 1 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 1 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 2 E N 5.282 125.557 120.200 0.126 0.000 2.761 2 E HA 0.346 4.954 4.350 0.429 0.000 0.266 2 E C -1.680 175.003 176.600 0.139 0.000 1.097 2 E CA 0.149 56.675 56.400 0.210 0.000 0.773 2 E CB 1.713 31.479 29.700 0.110 0.000 1.453 2 E HN 0.340 8.568 8.360 -0.221 0.000 0.388 3 A N 0.851 123.753 122.820 0.137 0.000 2.435 3 A HA -0.235 4.147 4.320 0.104 0.000 0.686 3 A C -2.576 175.156 177.584 0.246 0.000 0.138 3 A CA -0.301 51.803 52.037 0.112 0.000 0.025 3 A CB -0.706 18.283 19.000 -0.018 0.000 3.974 3 A HN 0.115 8.265 8.150 -0.000 0.000 0.548 4 P HA 0.186 4.910 4.420 0.506 0.000 0.273 4 P C -2.287 175.127 177.300 0.189 0.000 1.250 4 P CA -1.882 61.413 63.100 0.325 0.000 0.793 4 P CB 0.042 31.909 31.700 0.278 0.000 1.011 5 P HA -0.029 4.522 4.420 0.217 0.000 0.271 5 P C -1.190 176.144 177.300 0.058 0.000 1.220 5 P CA -0.317 62.882 63.100 0.165 0.000 0.768 5 P CB 0.511 32.324 31.700 0.188 0.000 0.848 6 A N 2.947 125.710 122.820 -0.095 0.000 2.363 6 A HA -0.013 4.221 4.320 -0.144 0.000 0.270 6 A C 0.428 177.867 177.584 -0.241 0.000 1.121 6 A CA -0.419 51.463 52.037 -0.257 0.000 0.800 6 A CB 0.968 19.646 19.000 -0.537 0.000 1.052 6 A HN 0.058 8.160 8.150 -0.080 0.000 0.493 7 T N 7.205 121.681 114.554 -0.129 0.000 3.477 7 T HA 0.093 4.401 4.350 -0.069 0.000 0.347 7 T C -1.208 173.430 174.700 -0.104 0.000 1.567 7 T CA -0.296 61.755 62.100 -0.082 0.000 1.169 7 T CB -1.467 67.389 68.868 -0.020 0.000 1.196 7 T HN 0.679 8.766 8.240 -0.092 0.098 0.768 8 L N 7.252 128.374 121.223 -0.167 0.000 2.385 8 L HA 0.145 4.551 4.340 -0.120 -0.138 0.281 8 L C -0.272 176.542 176.870 -0.093 0.000 1.106 8 L CA 0.268 55.023 54.840 -0.143 0.000 0.856 8 L CB -0.997 40.948 42.059 -0.191 0.000 1.186 8 L HN -0.458 7.594 8.230 -0.238 0.036 0.453 9 E N 5.285 125.434 120.200 -0.084 0.000 3.196 9 E HA 0.288 4.596 4.350 -0.070 0.000 0.268 9 E C -0.536 176.004 176.600 -0.101 0.000 1.430 9 E CA -1.113 55.241 56.400 -0.077 0.000 1.176 9 E CB 0.892 30.557 29.700 -0.058 0.000 1.228 9 E HN 0.226 8.441 8.360 -0.084 0.096 0.730 10 A N -0.119 122.632 122.820 -0.114 0.000 2.893 10 A HA 0.313 4.563 4.320 -0.116 0.000 0.333 10 A C -1.338 176.241 177.584 -0.009 0.000 1.152 10 A CA -1.416 50.528 52.037 -0.156 0.000 0.782 10 A CB 0.504 19.248 19.000 -0.427 0.000 1.108 10 A HN 0.277 8.377 8.150 -0.083 0.000 0.469 11 I N 2.560 123.140 120.570 0.016 0.000 3.269 11 I HA -0.143 4.245 4.170 0.070 -0.175 0.287 11 I C 0.497 176.715 176.117 0.169 0.000 1.152 11 I CA -0.208 61.130 61.300 0.065 0.000 1.263 11 I CB 0.435 38.431 38.000 -0.007 0.000 1.439 11 I HN -0.195 7.995 8.210 -0.032 0.000 0.637 12 H N 1.323 120.454 119.070 0.102 0.000 2.889 12 H HA -0.017 4.631 4.556 0.154 0.000 0.383 12 H C -0.269 175.104 175.328 0.076 0.000 1.433 12 H CA 0.204 56.309 56.048 0.096 0.000 1.461 12 H CB 0.047 29.830 29.762 0.035 0.000 1.475 12 H HN 0.190 8.541 8.280 0.118 0.000 0.611 13 P HA -0.066 4.424 4.420 0.117 0.000 0.269 13 P C -1.341 175.996 177.300 0.062 0.000 1.376 13 P CA 0.818 63.978 63.100 0.101 0.000 0.775 13 P CB -0.104 31.621 31.700 0.043 0.000 1.345 14 K N -5.694 114.752 120.400 0.076 0.000 2.592 14 K HA 0.130 4.473 4.320 0.039 0.000 0.203 14 K C -1.434 175.193 176.600 0.044 0.000 1.070 14 K CA -0.786 55.528 56.287 0.046 0.000 1.062 14 K CB 0.089 32.602 32.500 0.021 0.000 0.814 14 K HN -0.495 7.674 8.250 0.129 0.158 0.502 15 G N -1.530 107.302 108.800 0.054 0.000 2.359 15 G HA2 -0.122 3.926 3.960 0.027 0.000 0.293 15 G HA3 -0.122 3.953 3.960 -0.041 -0.140 0.293 15 G C -3.755 171.131 174.900 -0.024 0.000 1.300 15 G CA 0.365 45.467 45.100 0.003 0.000 0.888 15 G HN -0.585 7.692 8.290 0.079 0.061 0.541 16 L N -1.754 119.386 121.223 -0.138 0.000 2.568 16 L HA 0.403 4.683 4.340 -0.100 0.000 0.257 16 L C -2.512 174.191 176.870 -0.278 0.000 1.024 16 L CA -0.934 53.803 54.840 -0.171 0.000 0.854 16 L CB 4.373 46.318 42.059 -0.191 0.000 1.460 16 L HN 0.102 8.203 8.230 -0.214 0.000 0.409 17 R N 2.637 123.013 120.500 -0.206 0.000 2.621 17 R HA 0.696 5.029 4.340 -0.314 -0.181 0.292 17 R C -2.174 174.068 176.300 -0.097 0.000 0.969 17 R CA -1.313 54.669 56.100 -0.197 0.000 0.887 17 R CB 2.569 32.780 30.300 -0.149 0.000 1.180 17 R HN 0.300 8.478 8.270 -0.154 0.000 0.450 18 V N 6.912 126.835 119.914 0.014 0.000 2.559 18 V HA 0.288 4.559 4.120 -0.012 -0.158 0.289 18 V C -1.905 174.278 176.094 0.147 0.000 1.036 18 V CA -0.020 62.336 62.300 0.093 0.000 0.887 18 V CB 2.619 34.556 31.823 0.190 0.000 1.022 18 V HN 0.260 8.455 8.190 0.008 0.000 0.442 19 S N 6.543 122.269 115.700 0.044 0.000 2.600 19 S HA 0.962 5.707 4.470 0.079 -0.228 0.300 19 S C -1.777 172.838 174.600 0.024 0.000 1.087 19 S CA -2.624 55.604 58.200 0.047 0.000 0.965 19 S CB 2.621 65.835 63.200 0.024 0.000 1.089 19 S HN -0.076 8.233 8.310 -0.001 0.000 0.496 20 V N -3.594 116.357 119.914 0.062 0.000 3.049 20 V HA 0.675 4.833 4.120 0.063 0.000 0.309 20 V C -2.740 173.497 176.094 0.238 0.000 1.148 20 V CA -4.422 57.933 62.300 0.091 0.000 0.990 20 V CB 2.851 34.681 31.823 0.010 0.000 1.039 20 V HN 0.036 8.291 8.190 0.109 0.000 0.430 21 P HA 0.137 4.698 4.420 0.235 0.000 0.271 21 P C -1.820 175.769 177.300 0.481 0.000 1.233 21 P CA -0.223 63.045 63.100 0.281 0.000 0.764 21 P CB 0.264 32.084 31.700 0.200 0.000 0.825 22 D N 3.061 123.782 120.400 0.535 0.000 2.312 22 D HA -0.025 5.385 4.640 1.283 0.000 0.252 22 D C -0.400 176.146 176.300 0.411 0.000 1.150 22 D CA -0.038 54.434 54.000 0.786 0.000 0.870 22 D CB 1.101 42.287 40.800 0.643 0.000 1.153 22 D HN 0.062 8.657 8.370 0.375 0.000 0.457 23 E N 5.194 125.529 120.200 0.223 0.000 2.562 23 E HA 0.224 4.572 4.350 -0.003 0.000 0.214 23 E C -0.602 175.843 176.600 -0.258 0.000 0.979 23 E CA -0.940 55.398 56.400 -0.103 0.000 1.002 23 E CB 1.297 30.875 29.700 -0.204 0.000 1.048 23 E HN 0.414 8.928 8.360 0.258 0.000 0.488 24 G N -1.989 106.665 108.800 -0.243 0.000 2.321 24 G HA2 -0.181 3.781 3.960 0.003 0.000 0.219 24 G HA3 -0.181 3.656 3.960 -0.205 0.000 0.219 24 G C -1.210 173.605 174.900 -0.141 0.000 1.057 24 G CA -0.332 44.674 45.100 -0.157 0.000 0.849 24 G HN -0.529 7.909 8.290 -0.054 -0.181 0.520 25 F N -0.411 119.724 119.950 0.309 0.000 2.378 25 F HA -0.069 4.515 4.527 0.095 0.000 0.319 25 F C -1.165 174.915 175.800 0.467 0.000 1.155 25 F CA 0.273 58.422 58.000 0.248 0.000 1.157 25 F CB 0.590 39.558 39.000 -0.052 0.000 1.252 25 F HN -0.121 8.717 8.300 0.362 -0.321 0.550 26 S N -0.774 115.208 115.700 0.470 0.000 2.649 26 S HA 0.199 5.011 4.470 0.571 0.000 0.246 26 S C -1.514 173.341 174.600 0.425 0.000 1.057 26 S CA -0.234 58.238 58.200 0.453 0.000 1.051 26 S CB 2.530 65.881 63.200 0.251 0.000 1.018 26 S HN 0.564 8.963 8.310 0.316 0.102 0.569 27 L N -1.304 120.017 121.223 0.163 0.000 2.505 27 L HA 0.524 5.148 4.340 0.245 -0.137 0.259 27 L C -3.302 173.414 176.870 -0.258 0.000 0.952 27 L CA 0.337 55.218 54.840 0.068 0.000 0.840 27 L CB 2.288 44.416 42.059 0.115 0.000 1.358 27 L HN -0.957 7.304 8.230 0.052 0.000 0.409 28 F N 4.592 124.413 119.950 -0.215 0.000 2.565 28 F HA 0.832 5.361 4.527 -0.295 -0.179 0.313 28 F C -1.888 173.960 175.800 0.080 0.000 1.091 28 F CA -2.100 55.767 58.000 -0.222 0.000 0.915 28 F CB 4.977 43.752 39.000 -0.375 0.000 1.208 28 F HN 0.646 8.954 8.300 0.181 0.101 0.453 29 A N 2.732 125.866 122.820 0.523 0.000 2.359 29 A HA 0.466 5.152 4.320 0.383 -0.136 0.303 29 A C -2.091 175.765 177.584 0.454 0.000 1.066 29 A CA -1.558 50.731 52.037 0.419 0.000 0.730 29 A CB 2.950 22.092 19.000 0.237 0.000 1.211 29 A HN 0.995 9.444 8.150 0.499 0.000 0.439 30 F N 3.084 123.030 119.950 -0.007 0.000 2.449 30 F HA 0.275 4.822 4.527 0.033 0.000 0.342 30 F C -1.510 174.199 175.800 -0.152 0.000 1.127 30 F CA -1.259 56.661 58.000 -0.134 0.000 0.975 30 F CB 2.415 41.072 39.000 -0.570 0.000 1.146 30 F HN 0.727 9.156 8.300 0.402 0.112 0.444 31 H N 3.130 122.216 119.070 0.027 0.000 3.059 31 H HA 0.380 5.217 4.556 0.080 -0.233 0.302 31 H C -1.627 173.793 175.328 0.153 0.000 1.264 31 H CA -0.693 55.350 56.048 -0.008 0.000 1.615 31 H CB 3.176 32.783 29.762 -0.258 0.000 1.795 31 H HN -0.225 8.196 8.280 0.235 0.000 0.556 32 G N 0.963 109.888 108.800 0.208 0.000 2.788 32 G HA2 0.386 4.594 3.960 0.414 0.000 0.293 32 G HA3 0.386 3.989 3.960 -0.594 0.000 0.293 32 G C -3.068 171.852 174.900 0.033 0.000 1.392 32 G CA -0.978 44.204 45.100 0.138 0.000 0.810 32 G HN -0.171 8.272 8.290 0.255 0.000 0.508 33 K N -2.044 118.310 120.400 -0.076 0.000 2.137 33 K HA 0.448 3.982 4.320 -1.311 0.000 0.251 33 K C -1.925 174.512 176.600 -0.272 0.000 1.048 33 K CA -1.261 54.717 56.287 -0.515 0.000 0.873 33 K CB 3.114 35.502 32.500 -0.186 0.000 1.442 33 K HN -0.249 8.098 8.250 0.162 0.000 0.467 34 L N -0.575 120.499 121.223 -0.247 0.000 2.370 34 L HA 0.234 4.639 4.340 0.108 0.000 0.266 34 L C -0.639 176.280 176.870 0.082 0.000 1.002 34 L CA -1.550 53.289 54.840 -0.000 0.000 0.818 34 L CB 3.454 45.514 42.059 0.001 0.000 1.325 34 L HN -0.108 7.907 8.230 -0.358 0.000 0.418 35 N N 1.060 119.872 118.700 0.185 0.000 2.677 35 N HA -0.472 4.545 4.740 0.461 0.000 0.249 35 N C -1.802 173.861 175.510 0.256 0.000 1.073 35 N CA 1.616 54.834 53.050 0.280 0.000 0.737 35 N CB -0.324 38.243 38.487 0.134 0.000 0.999 35 N HN 0.400 8.863 8.380 0.138 0.000 0.543 36 E N -3.702 116.703 120.200 0.341 0.000 2.397 36 E HA 0.099 4.489 4.350 0.066 0.000 0.293 36 E C -2.360 174.390 176.600 0.249 0.000 0.930 36 E CA -1.190 55.312 56.400 0.170 0.000 0.793 36 E CB 3.146 32.888 29.700 0.071 0.000 1.259 36 E HN -0.498 8.134 8.360 0.504 0.030 0.406 37 E N 4.414 124.656 120.200 0.070 0.000 2.222 37 E HA 0.299 5.011 4.350 0.320 -0.170 0.272 37 E C -0.036 176.635 176.600 0.118 0.000 0.982 37 E CA -1.464 55.010 56.400 0.123 0.000 0.842 37 E CB 1.870 31.522 29.700 -0.080 0.000 1.144 37 E HN 0.017 8.343 8.360 -0.057 0.000 0.397 38 M N -0.464 119.250 119.600 0.189 0.000 2.686 38 M HA 0.314 4.866 4.480 0.121 0.000 0.262 38 M C -0.946 175.414 176.300 0.099 0.000 1.139 38 M CA -1.049 54.349 55.300 0.163 0.000 0.928 38 M CB 0.948 33.705 32.600 0.263 0.000 1.482 38 M HN 0.315 8.766 8.290 0.269 0.000 0.545 39 E N -2.263 117.981 120.200 0.074 0.000 2.366 39 E HA 0.174 4.519 4.350 -0.009 0.000 0.278 39 E C -0.827 175.766 176.600 -0.011 0.000 0.923 39 E CA -0.381 56.026 56.400 0.012 0.000 0.761 39 E CB 1.910 31.611 29.700 0.001 0.000 1.231 39 E HN 0.034 8.453 8.360 0.098 0.000 0.443 40 G N 3.644 112.401 108.800 -0.071 0.000 2.246 40 G HA2 -0.306 3.579 3.960 -0.125 0.000 0.273 40 G HA3 -0.306 3.618 3.960 -0.060 0.000 0.273 40 G C -1.421 173.386 174.900 -0.155 0.000 1.055 40 G CA 0.214 45.254 45.100 -0.100 0.000 0.851 40 G HN 0.358 8.598 8.290 -0.083 0.000 0.500 41 L N -3.474 117.566 121.223 -0.304 0.000 3.677 41 L HA -0.351 3.464 4.340 -0.874 0.000 0.593 41 L C -0.891 176.023 176.870 0.074 0.000 1.057 41 L CA 0.413 54.875 54.840 -0.630 0.000 0.993 41 L CB -0.804 40.508 42.059 -1.245 0.000 1.143 41 L HN -0.183 7.860 8.230 -0.291 0.013 0.745 42 E N 1.155 121.603 120.200 0.415 0.000 2.355 42 E HA 0.128 4.672 4.350 0.324 0.000 0.261 42 E C -1.080 175.787 176.600 0.444 0.000 0.943 42 E CA -2.237 54.389 56.400 0.377 0.000 0.806 42 E CB 2.864 32.681 29.700 0.194 0.000 1.286 42 E HN -0.365 8.260 8.360 0.442 0.000 0.424 43 A N 0.389 123.354 122.820 0.241 0.000 2.544 43 A HA 0.147 4.627 4.320 0.266 0.000 0.301 43 A C 0.348 178.071 177.584 0.233 0.000 1.368 43 A CA -0.195 51.987 52.037 0.241 0.000 1.045 43 A CB -0.922 18.184 19.000 0.176 0.000 1.129 43 A HN 0.245 8.499 8.150 0.174 0.000 0.540 44 G N 3.221 112.174 108.800 0.255 0.000 2.474 44 G HA2 -0.237 3.821 3.960 0.163 0.000 0.157 44 G HA3 -0.237 3.825 3.960 0.170 0.000 0.157 44 G C -0.328 174.610 174.900 0.064 0.000 1.720 44 G CA 1.426 46.626 45.100 0.166 0.000 0.931 44 G HN -0.097 8.379 8.290 0.310 0.000 0.376 45 H N 0.585 119.555 119.070 -0.166 0.000 2.393 45 H HA 0.112 4.570 4.556 -0.163 0.000 0.307 45 H C 0.445 175.635 175.328 -0.230 0.000 1.038 45 H CA 1.916 57.791 56.048 -0.289 0.000 1.351 45 H CB 2.308 31.719 29.762 -0.585 0.000 1.464 45 H HN -0.554 7.696 8.280 -0.051 0.000 0.575 46 W N -2.363 118.948 121.300 0.020 0.000 2.170 46 W HA 0.010 4.631 4.660 -0.065 0.000 0.336 46 W C -0.854 175.405 176.519 -0.433 0.000 1.283 46 W CA 0.433 57.696 57.345 -0.137 0.000 1.224 46 W CB 0.333 29.696 29.460 -0.162 0.000 1.132 46 W HN -0.164 7.864 8.180 -0.253 0.000 0.571 47 S N -0.382 115.163 115.700 -0.259 0.000 2.689 47 S HA 0.137 3.459 4.470 -2.121 -0.124 0.274 47 S C -1.127 173.290 174.600 -0.306 0.000 1.176 47 S CA -0.432 57.315 58.200 -0.754 0.000 1.014 47 S CB 1.709 64.758 63.200 -0.251 0.000 1.071 47 S HN 0.118 8.422 8.310 -0.010 0.000 0.478 48 R N 1.834 122.174 120.500 -0.266 0.000 2.765 48 R HA 0.188 4.529 4.340 0.002 0.000 0.277 48 R C -3.046 173.275 176.300 0.035 0.000 1.028 48 R CA 0.007 56.063 56.100 -0.073 0.000 0.860 48 R CB 3.975 34.180 30.300 -0.159 0.000 1.270 48 R HN 0.281 8.294 8.270 -0.429 0.000 0.484 49 D N 1.282 121.717 120.400 0.059 0.000 2.736 49 D HA 0.406 5.297 4.640 0.193 -0.135 0.243 49 D C -1.299 175.079 176.300 0.129 0.000 1.304 49 D CA -0.596 53.484 54.000 0.133 0.000 0.934 49 D CB 2.315 43.203 40.800 0.147 0.000 1.382 49 D HN 0.152 8.546 8.370 0.040 0.000 0.571 50 I N 3.545 124.225 120.570 0.184 0.000 2.308 50 I HA 0.142 4.421 4.170 0.182 0.000 0.293 50 I C 0.190 176.572 176.117 0.442 0.000 1.078 50 I CA -1.001 60.467 61.300 0.279 0.000 1.292 50 I CB -1.668 36.553 38.000 0.369 0.000 1.423 50 I HN 0.647 8.893 8.210 0.230 0.102 0.493 51 T N 2.731 117.482 114.554 0.328 0.000 3.312 51 T HA -0.035 4.539 4.350 0.374 0.000 0.251 51 T C -0.776 174.123 174.700 0.332 0.000 1.012 51 T CA -0.578 61.718 62.100 0.326 0.000 0.925 51 T CB 0.364 69.347 68.868 0.191 0.000 1.049 51 T HN 0.265 8.642 8.240 0.229 0.000 0.583 52 K N -0.199 120.441 120.400 0.399 0.000 2.738 52 K HA 0.077 4.357 4.320 -0.066 0.000 0.278 52 K C -2.594 173.786 176.600 -0.367 0.000 1.069 52 K CA -1.749 54.534 56.287 -0.006 0.000 0.942 52 K CB 1.251 33.748 32.500 -0.004 0.000 1.381 52 K HN -0.738 7.786 8.250 0.635 0.106 0.399 53 P HA 0.081 3.875 4.420 -1.043 0.000 0.282 53 P C -1.649 175.403 177.300 -0.414 0.000 1.286 53 P CA -0.357 62.139 63.100 -1.007 0.000 0.777 53 P CB 0.846 31.816 31.700 -1.217 0.000 1.184 54 K N -0.889 119.327 120.400 -0.306 0.000 2.690 54 K HA -0.006 4.218 4.320 -0.159 0.000 0.264 54 K C -1.049 175.473 176.600 -0.130 0.000 1.040 54 K CA 0.261 56.446 56.287 -0.171 0.000 0.946 54 K CB 1.786 34.214 32.500 -0.120 0.000 1.268 54 K HN 0.232 8.153 8.250 -0.348 0.120 0.473 55 N N 4.060 122.694 118.700 -0.109 0.000 2.952 55 N HA -0.288 4.413 4.740 -0.065 0.000 0.245 55 N C -0.398 175.070 175.510 -0.071 0.000 1.029 55 N CA 1.200 54.205 53.050 -0.075 0.000 0.870 55 N CB -0.360 38.092 38.487 -0.059 0.000 1.121 55 N HN 0.874 9.186 8.380 -0.113 0.000 0.559 56 G N -7.267 101.471 108.800 -0.104 0.000 2.232 56 G HA2 -0.399 3.508 3.960 -0.088 0.000 0.226 56 G HA3 -0.399 3.536 3.960 -0.041 0.000 0.226 56 G C -1.503 173.351 174.900 -0.077 0.000 0.996 56 G CA 0.021 45.074 45.100 -0.079 0.000 0.626 56 G HN 0.196 8.353 8.290 -0.145 0.046 0.509 57 R N -1.042 119.401 120.500 -0.094 0.000 2.867 57 R HA 0.300 4.672 4.340 0.052 0.000 0.268 57 R C -1.272 174.967 176.300 -0.102 0.000 1.014 57 R CA -1.648 54.441 56.100 -0.017 0.000 0.946 57 R CB 2.641 32.988 30.300 0.078 0.000 1.208 57 R HN -0.941 7.187 8.270 -0.104 0.080 0.477 58 W N 0.194 121.516 121.300 0.036 0.000 2.430 58 W HA 0.154 4.803 4.660 -0.018 0.000 0.380 58 W C -1.162 175.284 176.519 -0.122 0.000 1.045 58 W CA -0.095 57.220 57.345 -0.049 0.000 1.547 58 W CB -1.393 27.998 29.460 -0.114 0.000 1.554 58 W HN 0.013 8.511 8.180 0.529 0.000 0.378 59 I N 2.072 122.663 120.570 0.034 0.000 2.428 59 I HA -0.008 4.169 4.170 0.010 0.000 0.296 59 I C -0.840 175.245 176.117 -0.052 0.000 0.985 59 I CA -0.822 60.469 61.300 -0.016 0.000 1.260 59 I CB 1.423 39.394 38.000 -0.048 0.000 1.389 59 I HN -0.272 7.932 8.210 -0.011 0.000 0.484 60 F N 8.653 128.440 119.950 -0.271 0.000 2.599 60 F HA 0.444 4.766 4.527 -0.341 0.000 0.311 60 F C -2.348 173.284 175.800 -0.280 0.000 1.076 60 F CA -1.469 56.303 58.000 -0.380 0.000 0.937 60 F CB 3.999 42.549 39.000 -0.749 0.000 1.282 60 F HN -0.265 8.030 8.300 -0.008 0.000 0.460 61 R N 2.877 122.419 120.500 -1.596 0.000 2.604 61 R HA 0.743 4.683 4.340 -1.023 -0.213 0.281 61 R C -1.962 173.484 176.300 -1.422 0.000 1.020 61 R CA -0.841 54.520 56.100 -1.233 0.000 0.899 61 R CB 3.540 33.499 30.300 -0.568 0.000 1.205 61 R HN 0.170 7.465 8.270 -1.626 0.000 0.450 62 D N 0.547 120.394 120.400 -0.922 0.000 2.592 62 D HA 0.338 4.736 4.640 -0.403 0.000 0.259 62 D C -0.261 175.919 176.300 -0.200 0.000 1.144 62 D CA -1.909 51.819 54.000 -0.452 0.000 1.080 62 D CB 3.374 44.011 40.800 -0.272 0.000 1.225 62 D HN 0.451 8.270 8.370 -0.734 0.110 0.619 63 R N -4.741 115.735 120.500 -0.040 0.000 2.527 63 R HA 0.240 4.785 4.340 -0.021 -0.218 0.402 63 R C -1.187 175.155 176.300 0.071 0.000 0.933 63 R CA -0.462 55.638 56.100 0.000 0.000 1.171 63 R CB 0.782 31.075 30.300 -0.012 0.000 1.612 63 R HN 0.195 8.485 8.270 0.034 0.000 0.546 64 N N -1.392 117.400 118.700 0.154 0.000 2.160 64 N HA 0.015 4.828 4.740 0.122 0.000 0.226 64 N C -1.187 174.472 175.510 0.247 0.000 1.256 64 N CA -0.654 52.509 53.050 0.189 0.000 0.890 64 N CB 1.072 39.694 38.487 0.226 0.000 1.116 64 N HN -0.268 8.472 8.380 0.185 -0.249 0.517 65 A N -0.394 122.591 122.820 0.275 0.000 2.366 65 A HA 0.175 4.729 4.320 0.391 0.000 0.322 65 A C -1.736 175.949 177.584 0.168 0.000 1.397 65 A CA -0.939 51.291 52.037 0.322 0.000 0.984 65 A CB -0.426 18.778 19.000 0.339 0.000 1.149 65 A HN -0.221 8.047 8.150 0.196 0.000 0.540 66 A N 7.020 129.917 122.820 0.127 0.000 2.736 66 A HA 0.312 4.676 4.320 0.096 0.014 0.335 66 A C -1.410 176.227 177.584 0.087 0.000 1.446 66 A CA -1.024 51.067 52.037 0.090 0.000 1.028 66 A CB -0.219 18.815 19.000 0.057 0.000 1.154 66 A HN 0.407 8.627 8.150 0.117 0.000 0.507 67 L N -0.056 121.225 121.223 0.097 0.000 2.322 67 L HA 0.570 4.951 4.340 0.068 0.000 0.252 67 L C -2.206 174.709 176.870 0.075 0.000 1.055 67 L CA -1.738 53.147 54.840 0.075 0.000 0.849 67 L CB 3.186 45.285 42.059 0.066 0.000 1.446 67 L HN -0.604 7.690 8.230 0.108 0.000 0.416 68 K N -3.656 116.763 120.400 0.032 0.000 2.568 68 K HA 0.141 4.437 4.320 -0.039 0.000 0.273 68 K C -1.016 175.510 176.600 -0.123 0.000 0.951 68 K CA -2.318 53.972 56.287 0.005 0.000 0.854 68 K CB 2.745 35.344 32.500 0.164 0.000 1.424 68 K HN -0.159 8.104 8.250 0.021 0.000 0.427 69 I N 0.997 121.353 120.570 -0.357 0.000 3.252 69 I HA -0.422 3.548 4.170 -0.334 0.000 0.331 69 I C 0.614 176.682 176.117 -0.082 0.000 1.237 69 I CA 2.058 63.186 61.300 -0.288 0.000 1.436 69 I CB -2.530 35.316 38.000 -0.256 0.000 1.338 69 I HN 0.714 8.510 8.210 -0.689 0.000 0.512 70 G N 6.683 115.446 108.800 -0.061 0.000 2.480 70 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.193 70 G HA3 -0.286 3.679 3.960 0.008 0.000 0.193 70 G C -0.970 173.935 174.900 0.008 0.000 1.004 70 G CA -0.341 44.754 45.100 -0.008 0.000 0.696 70 G HN 0.250 8.487 8.290 -0.088 0.000 0.478 71 D N 1.341 121.739 120.400 -0.003 0.000 2.356 71 D HA 0.080 4.745 4.640 0.042 0.000 0.258 71 D C -0.900 175.407 176.300 0.013 0.000 1.279 71 D CA 0.133 54.145 54.000 0.020 0.000 1.016 71 D CB 1.143 41.955 40.800 0.021 0.000 1.107 71 D HN -0.455 7.839 8.370 -0.030 0.058 0.544 72 K N -4.257 116.144 120.400 0.003 0.000 2.536 72 K HA 0.629 5.045 4.320 -0.085 -0.147 0.269 72 K C -1.350 175.070 176.600 -0.300 0.000 0.965 72 K CA -0.760 55.453 56.287 -0.124 0.000 0.860 72 K CB 4.378 36.841 32.500 -0.061 0.000 1.423 72 K HN -0.093 8.177 8.250 0.033 0.000 0.438 73 I N -1.702 118.564 120.570 -0.507 0.000 2.730 73 I HA 0.279 4.321 4.170 -0.213 0.000 0.298 73 I C -2.049 173.771 176.117 -0.495 0.000 1.089 73 I CA -0.830 60.289 61.300 -0.302 0.000 1.041 73 I CB 4.662 42.771 38.000 0.182 0.000 1.235 73 I HN 0.752 8.597 8.210 -0.429 0.108 0.423 74 Y N 1.914 122.517 120.300 0.506 0.000 2.301 74 Y HA 0.226 5.096 4.550 0.442 -0.055 0.325 74 Y C -1.540 174.753 175.900 0.655 0.000 1.103 74 Y CA -1.109 57.272 58.100 0.468 0.000 1.182 74 Y CB 1.342 39.940 38.460 0.229 0.000 1.139 74 Y HN 0.196 8.691 8.280 0.358 0.000 0.443 75 F N -0.241 120.061 119.950 0.586 0.000 3.630 75 F HA 0.618 5.514 4.527 0.615 0.000 0.329 75 F C -3.038 173.187 175.800 0.708 0.000 1.149 75 F CA -2.467 55.885 58.000 0.587 0.000 0.876 75 F CB 2.784 42.027 39.000 0.406 0.000 1.619 75 F HN -0.310 8.577 8.300 0.977 0.000 0.515 76 W N -4.959 116.211 121.300 -0.217 0.000 3.042 76 W HA 0.501 4.924 4.660 -0.395 0.000 0.342 76 W C -2.672 173.670 176.519 -0.295 0.000 1.240 76 W CA -1.134 56.027 57.345 -0.307 0.000 1.166 76 W CB 2.399 31.859 29.460 -0.001 0.000 1.469 76 W HN -0.399 7.927 8.180 0.245 0.000 0.579 77 T N -4.834 109.670 114.554 -0.083 0.000 2.909 77 T HA 0.395 4.735 4.350 -0.190 -0.104 0.299 77 T C -2.162 172.593 174.700 0.092 0.000 1.073 77 T CA -1.279 60.747 62.100 -0.123 0.000 0.999 77 T CB 3.020 71.733 68.868 -0.258 0.000 1.098 77 T HN -0.163 8.145 8.240 0.113 0.000 0.477 78 F N 3.432 123.321 119.950 -0.102 0.000 2.480 78 F HA 0.548 5.184 4.527 -0.032 -0.128 0.329 78 F C -1.921 173.671 175.800 -0.348 0.000 1.091 78 F CA -1.254 56.687 58.000 -0.099 0.000 0.972 78 F CB 4.164 43.156 39.000 -0.013 0.000 1.150 78 F HN -0.243 8.147 8.300 0.151 0.000 0.467 79 V N -1.315 118.253 119.914 -0.577 0.000 3.167 79 V HA 1.027 4.926 4.120 -0.750 -0.229 0.310 79 V C -1.181 174.748 176.094 -0.274 0.000 1.207 79 V CA -2.793 59.101 62.300 -0.676 0.000 1.059 79 V CB 4.030 35.178 31.823 -1.125 0.000 1.079 79 V HN 0.857 8.559 8.190 -0.814 0.000 0.446 80 I N 0.963 121.481 120.570 -0.087 0.000 2.588 80 I HA 0.105 4.293 4.170 0.030 0.000 0.278 80 I C -2.178 174.036 176.117 0.162 0.000 1.144 80 I CA 0.170 61.504 61.300 0.057 0.000 1.074 80 I CB 2.093 40.132 38.000 0.065 0.000 1.235 80 I HN -0.127 7.988 8.210 -0.158 0.000 0.472 81 K N 6.702 127.228 120.400 0.210 0.000 2.221 81 K HA 0.238 4.699 4.320 0.093 -0.086 0.258 81 K C 0.145 176.791 176.600 0.077 0.000 0.944 81 K CA -0.868 55.477 56.287 0.096 0.000 0.823 81 K CB 2.225 34.624 32.500 -0.168 0.000 1.113 81 K HN -0.003 8.412 8.250 0.276 0.000 0.431 82 D N 6.807 127.231 120.400 0.040 0.000 2.792 82 D HA -0.300 4.357 4.640 0.028 0.000 0.231 82 D C -0.577 175.742 176.300 0.031 0.000 1.160 82 D CA 1.584 55.602 54.000 0.031 0.000 0.697 82 D CB -0.697 40.114 40.800 0.018 0.000 1.070 82 D HN 0.672 9.064 8.370 0.037 0.000 0.426 83 G N -5.295 103.528 108.800 0.038 0.000 2.283 83 G HA2 -0.335 3.643 3.960 0.031 0.000 0.280 83 G HA3 -0.335 3.637 3.960 0.020 0.000 0.280 83 G C -0.305 174.586 174.900 -0.016 0.000 1.029 83 G CA 0.902 46.014 45.100 0.021 0.000 0.840 83 G HN 0.267 8.566 8.290 0.056 0.024 0.505 84 L N -0.054 121.147 121.223 -0.037 0.000 2.265 84 L HA -0.022 4.240 4.340 -0.130 0.000 0.195 84 L C 1.239 177.926 176.870 -0.305 0.000 1.083 84 L CA 0.978 55.721 54.840 -0.161 0.000 0.798 84 L CB 1.200 43.167 42.059 -0.154 0.000 0.989 84 L HN 0.039 8.129 8.230 0.013 0.148 0.472 85 G N -2.808 105.798 108.800 -0.323 0.000 3.439 85 G HA2 -0.315 3.682 3.960 -0.239 0.000 0.686 85 G HA3 -0.315 3.473 3.960 -0.286 0.000 0.686 85 G C -1.686 172.802 174.900 -0.687 0.000 1.075 85 G CA -0.484 44.395 45.100 -0.369 0.000 0.926 85 G HN -0.476 7.722 8.290 -0.152 0.000 0.485 86 Y N 2.247 122.329 120.300 -0.364 0.000 2.665 86 Y HA 0.131 4.535 4.550 -0.243 0.000 0.336 86 Y C -2.176 173.388 175.900 -0.560 0.000 1.085 86 Y CA -1.385 56.521 58.100 -0.325 0.000 1.096 86 Y CB 3.936 42.327 38.460 -0.114 0.000 1.301 86 Y HN -0.354 7.635 8.280 -0.301 0.110 0.493 87 R N -0.936 119.480 120.500 -0.140 0.000 2.736 87 R HA 0.427 4.832 4.340 -0.174 -0.170 0.250 87 R C -2.324 173.991 176.300 0.026 0.000 1.098 87 R CA -0.737 55.290 56.100 -0.122 0.000 0.978 87 R CB 3.636 33.887 30.300 -0.082 0.000 1.263 87 R HN -0.032 8.379 8.270 0.048 -0.112 0.460 88 Q N 3.752 123.587 119.800 0.058 0.000 2.260 88 Q HA 0.111 4.484 4.340 0.054 0.000 0.242 88 Q C -0.705 175.371 176.000 0.126 0.000 0.932 88 Q CA -0.197 55.657 55.803 0.085 0.000 0.891 88 Q CB 2.234 31.036 28.738 0.107 0.000 1.222 88 Q HN -0.080 8.213 8.270 0.038 0.000 0.453 89 D N 1.842 122.278 120.400 0.061 0.000 2.801 89 D HA -0.057 4.621 4.640 0.063 0.000 0.277 89 D C 0.558 176.814 176.300 -0.074 0.000 1.125 89 D CA -0.955 53.052 54.000 0.012 0.000 1.102 89 D CB 2.177 42.954 40.800 -0.038 0.000 1.400 89 D HN -0.007 8.382 8.370 0.033 0.000 0.601 90 N N -2.191 116.449 118.700 -0.100 0.000 2.679 90 N HA -0.286 4.382 4.740 -0.120 0.000 0.208 90 N C -0.436 174.970 175.510 -0.174 0.000 1.118 90 N CA 1.107 54.060 53.050 -0.161 0.000 1.882 90 N CB -0.296 38.045 38.487 -0.242 0.000 0.903 90 N HN 0.337 8.671 8.380 -0.076 0.000 0.525 91 G N -0.584 108.087 108.800 -0.215 0.000 2.220 91 G HA2 -0.404 3.702 3.960 -0.023 0.000 0.248 91 G HA3 -0.404 3.655 3.960 0.197 0.019 0.248 91 G C -1.664 173.187 174.900 -0.082 0.000 0.791 91 G CA 0.717 45.783 45.100 -0.057 0.000 1.197 91 G HN -0.465 7.574 8.290 -0.204 0.128 0.336 92 E N 3.066 122.867 120.200 -0.666 0.000 2.531 92 E HA 0.136 4.634 4.350 -0.012 -0.154 0.323 92 E C -1.840 174.317 176.600 -0.740 0.000 0.908 92 E CA -1.230 54.942 56.400 -0.380 0.000 0.792 92 E CB 2.049 31.629 29.700 -0.201 0.000 1.360 92 E HN -0.257 7.060 8.360 -1.739 0.000 0.394 93 W N 4.785 126.035 121.300 -0.083 0.000 3.326 93 W HA 0.271 4.922 4.660 -0.016 0.000 0.333 93 W C -1.462 174.995 176.519 -0.103 0.000 1.108 93 W CA -0.327 56.987 57.345 -0.051 0.000 1.245 93 W CB 3.218 32.684 29.460 0.009 0.000 1.331 93 W HN 0.957 9.039 8.180 -0.162 0.000 0.464 94 T N 4.818 119.449 114.554 0.128 0.000 2.806 94 T HA 0.163 4.643 4.350 0.021 -0.118 0.290 94 T C -0.238 174.490 174.700 0.047 0.000 0.966 94 T CA 0.165 62.298 62.100 0.056 0.000 1.060 94 T CB 1.218 70.112 68.868 0.042 0.000 0.927 94 T HN 0.099 8.424 8.240 0.140 0.000 0.485 95 V N 6.315 126.228 119.914 -0.001 0.000 2.493 95 V HA -0.274 3.818 4.120 -0.047 0.000 0.292 95 V C 0.032 176.080 176.094 -0.076 0.000 1.016 95 V CA 1.352 63.618 62.300 -0.057 0.000 1.097 95 V CB -0.040 31.717 31.823 -0.109 0.000 0.947 95 V HN -0.092 8.095 8.190 -0.006 0.000 0.479 96 E N 6.735 126.889 120.200 -0.076 0.000 3.293 96 E HA 0.088 4.391 4.350 -0.079 0.000 0.174 96 E C -0.968 175.591 176.600 -0.067 0.000 0.958 96 E CA -0.269 56.094 56.400 -0.061 0.000 1.352 96 E CB 1.753 31.449 29.700 -0.007 0.000 1.066 96 E HN 0.347 8.666 8.360 -0.068 0.000 0.448 97 G N -0.972 107.748 108.800 -0.133 0.000 2.728 97 G HA2 0.113 4.058 3.960 -0.025 0.000 0.294 97 G HA3 0.113 4.045 3.960 -0.047 0.000 0.294 97 G C -2.938 171.882 174.900 -0.132 0.000 1.398 97 G CA -0.273 44.778 45.100 -0.082 0.000 1.183 97 G HN -0.350 7.816 8.290 -0.208 0.000 0.578 98 F N 1.876 121.808 119.950 -0.030 0.000 2.380 98 F HA 0.683 5.379 4.527 -0.053 -0.200 0.321 98 F C 0.094 175.851 175.800 -0.073 0.000 1.103 98 F CA -1.716 56.251 58.000 -0.054 0.000 1.067 98 F CB 3.233 42.197 39.000 -0.060 0.000 1.265 98 F HN 0.053 8.444 8.300 0.153 0.000 0.517 99 V N -3.003 117.041 119.914 0.216 0.000 3.282 99 V HA 0.172 4.305 4.120 0.021 0.000 0.295 99 V C -1.943 174.125 176.094 -0.044 0.000 1.451 99 V CA -1.520 60.804 62.300 0.040 0.000 1.062 99 V CB 3.583 35.408 31.823 0.003 0.000 1.128 99 V HN -0.067 8.351 8.190 0.379 0.000 0.456 100 D N 1.676 122.032 120.400 -0.073 0.000 2.649 100 D HA 0.177 4.731 4.640 -0.145 0.000 0.249 100 D C -0.834 175.428 176.300 -0.064 0.000 1.112 100 D CA -0.570 53.370 54.000 -0.100 0.000 0.850 100 D CB 1.268 42.005 40.800 -0.105 0.000 1.399 100 D HN 0.288 8.625 8.370 -0.055 0.000 0.503 101 E N 5.504 125.676 120.200 -0.045 0.000 2.676 101 E HA -0.047 4.260 4.350 -0.071 0.000 0.318 101 E C -1.058 175.518 176.600 -0.041 0.000 1.514 101 E CA -0.381 55.990 56.400 -0.048 0.000 1.667 101 E CB -1.280 28.399 29.700 -0.036 0.000 1.336 101 E HN 0.509 8.852 8.360 -0.029 0.000 0.492 102 A N 0.000 122.793 122.820 -0.045 0.000 2.254 102 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 102 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 102 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 102 A HN 0.000 8.031 8.150 -0.051 0.088 0.486