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 2gto_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKKEQKEKEK KEQEIKKKFK LTGPIQVIHL AKACCDVKGG KNELSFKQGE DATA SEQUENCE QIEIIRITDN PEGKWLGRTA RGSYGYIKTT AVEIDYDSLK LKKDLE 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 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1 E C 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 K N 2.846 123.247 120.400 0.002 0.000 2.480 2 K HA -0.030 4.291 4.320 0.002 0.000 0.241 2 K C -0.958 175.645 176.600 0.004 0.000 1.261 2 K CA -0.051 56.238 56.287 0.002 0.000 1.193 2 K CB -0.246 32.256 32.500 0.003 0.000 1.598 2 K HN 0.120 8.371 8.250 0.002 0.000 0.278 3 K N 5.532 125.935 120.400 0.004 0.000 2.290 3 K HA 0.152 4.477 4.320 0.008 0.000 0.250 3 K C -1.196 175.408 176.600 0.007 0.000 1.092 3 K CA -0.274 56.017 56.287 0.006 0.000 1.006 3 K CB -1.555 30.948 32.500 0.005 0.000 1.549 3 K HN 0.136 8.318 8.250 0.003 0.070 0.436 4 E N 4.722 124.926 120.200 0.008 0.000 3.777 4 E HA 0.016 4.370 4.350 0.007 0.000 0.247 4 E C -1.482 175.123 176.600 0.008 0.000 1.256 4 E CA 0.302 56.706 56.400 0.006 0.000 1.786 4 E CB 1.448 31.150 29.700 0.003 0.000 1.722 4 E HN 0.184 8.549 8.360 0.009 0.000 0.810 5 Q N -0.523 119.282 119.800 0.007 0.000 2.274 5 Q HA 0.164 4.509 4.340 0.009 0.000 0.260 5 Q C -0.782 175.226 176.000 0.014 0.000 0.974 5 Q CA -0.350 55.458 55.803 0.008 0.000 0.876 5 Q CB 1.344 30.084 28.738 0.002 0.000 1.297 5 Q HN -0.212 8.061 8.270 0.005 0.000 0.446 6 K N 3.497 123.909 120.400 0.021 0.000 2.344 6 K HA 0.057 4.389 4.320 0.019 0.000 0.200 6 K C -0.580 176.034 176.600 0.024 0.000 1.132 6 K CA -0.033 56.269 56.287 0.025 0.000 0.935 6 K CB 0.931 33.453 32.500 0.037 0.000 1.089 6 K HN 0.373 8.637 8.250 0.024 0.000 0.496 7 E N -2.021 118.196 120.200 0.027 0.000 3.439 7 E HA -0.220 4.145 4.350 0.025 0.000 0.149 7 E C -1.119 175.499 176.600 0.030 0.000 1.846 7 E CA 0.697 57.111 56.400 0.024 0.000 0.770 7 E CB -2.239 27.469 29.700 0.014 0.000 1.082 7 E HN -0.189 8.189 8.360 0.030 0.000 0.357 8 K N 2.518 122.944 120.400 0.042 0.000 2.161 8 K HA -0.084 4.255 4.320 0.032 0.000 0.205 8 K C 0.013 176.635 176.600 0.037 0.000 1.035 8 K CA 0.967 57.278 56.287 0.041 0.000 0.970 8 K CB 1.333 33.865 32.500 0.053 0.000 0.866 8 K HN 0.703 9.455 8.250 0.054 -0.469 0.461 9 E N -1.686 118.542 120.200 0.046 0.000 2.808 9 E HA 0.169 4.538 4.350 0.032 0.000 0.213 9 E C -0.967 175.653 176.600 0.032 0.000 0.784 9 E CA -1.173 55.251 56.400 0.040 0.000 1.154 9 E CB 1.144 30.876 29.700 0.053 0.000 1.693 9 E HN -0.720 8.083 8.360 0.059 -0.408 0.422 10 K N -1.362 119.056 120.400 0.030 0.000 2.373 10 K HA 0.135 4.464 4.320 0.014 0.000 0.202 10 K C 1.485 178.099 176.600 0.023 0.000 1.025 10 K CA -0.201 56.098 56.287 0.020 0.000 1.115 10 K CB 0.220 32.729 32.500 0.015 0.000 0.858 10 K HN 0.244 8.515 8.250 0.034 0.000 0.525 11 K N -0.145 120.281 120.400 0.043 0.000 2.098 11 K HA -0.203 4.148 4.320 0.052 0.000 0.203 11 K C 1.450 178.069 176.600 0.032 0.000 1.051 11 K CA 3.856 60.181 56.287 0.062 0.000 0.957 11 K CB -0.544 32.023 32.500 0.111 0.000 0.738 11 K HN 0.013 8.198 8.250 0.052 0.096 0.447 12 E N -1.148 119.059 120.200 0.011 0.000 2.268 12 E HA -0.289 3.919 4.350 -0.237 0.000 0.195 12 E C 1.992 178.526 176.600 -0.110 0.000 0.995 12 E CA 2.929 59.262 56.400 -0.112 0.000 0.836 12 E CB -1.524 28.124 29.700 -0.087 0.000 0.763 12 E HN 0.215 8.601 8.360 0.044 0.000 0.491 13 Q N -0.049 119.720 119.800 -0.051 0.000 2.050 13 Q HA -0.275 4.034 4.340 -0.051 0.000 0.202 13 Q C 2.234 178.201 176.000 -0.055 0.000 0.980 13 Q CA 3.092 58.867 55.803 -0.047 0.000 0.840 13 Q CB -0.718 28.005 28.738 -0.025 0.000 0.898 13 Q HN 0.272 8.501 8.270 -0.025 0.026 0.424 14 E N -0.865 119.310 120.200 -0.043 0.000 2.047 14 E HA -0.236 4.079 4.350 -0.059 0.000 0.191 14 E C 2.316 178.876 176.600 -0.067 0.000 0.987 14 E CA 2.746 59.115 56.400 -0.051 0.000 0.799 14 E CB -0.086 29.596 29.700 -0.030 0.000 0.752 14 E HN -0.683 7.575 8.360 -0.027 0.085 0.449 15 I N -3.772 116.779 120.570 -0.031 0.000 2.454 15 I HA -0.346 3.931 4.170 0.179 0.000 0.254 15 I C 1.839 177.939 176.117 -0.029 0.000 1.156 15 I CA 2.997 64.337 61.300 0.066 0.000 1.433 15 I CB -0.672 37.322 38.000 -0.010 0.000 1.082 15 I HN -0.000 8.190 8.210 -0.033 0.000 0.432 16 K N -0.421 119.916 120.400 -0.105 0.000 2.288 16 K HA -0.246 4.113 4.320 -0.091 -0.094 0.201 16 K C 2.230 178.794 176.600 -0.059 0.000 1.048 16 K CA 3.246 59.479 56.287 -0.090 0.000 0.956 16 K CB -0.354 32.089 32.500 -0.095 0.000 0.746 16 K HN -0.439 7.697 8.250 -0.116 0.044 0.461 17 K N -1.093 119.264 120.400 -0.072 0.000 2.190 17 K HA -0.083 4.205 4.320 -0.053 0.000 0.202 17 K C 1.488 178.020 176.600 -0.113 0.000 1.045 17 K CA 2.286 58.528 56.287 -0.074 0.000 0.976 17 K CB 0.382 32.839 32.500 -0.072 0.000 0.849 17 K HN -0.312 7.742 8.250 -0.082 0.147 0.468 18 K N -1.141 119.139 120.400 -0.200 0.000 2.001 18 K HA -0.193 3.947 4.320 -0.300 0.000 0.208 18 K C 1.398 177.711 176.600 -0.478 0.000 1.048 18 K CA 2.975 59.019 56.287 -0.405 0.000 0.932 18 K CB 0.506 32.625 32.500 -0.635 0.000 0.715 18 K HN 0.050 8.084 8.250 -0.175 0.111 0.437 19 F N -5.231 114.657 119.950 -0.103 0.000 2.749 19 F HA 0.104 4.568 4.527 -0.105 0.000 0.300 19 F C -0.900 174.867 175.800 -0.054 0.000 1.103 19 F CA -0.274 57.652 58.000 -0.124 0.000 1.342 19 F CB 1.143 40.012 39.000 -0.220 0.000 1.098 19 F HN -0.550 7.533 8.300 -0.171 0.114 0.586 20 K N -0.466 119.971 120.400 0.062 0.000 4.854 20 K HA -0.408 4.163 4.320 -0.002 -0.252 0.338 20 K C -1.727 174.895 176.600 0.036 0.000 1.013 20 K CA 0.476 56.782 56.287 0.032 0.000 1.072 20 K CB -1.696 30.825 32.500 0.035 0.000 1.642 20 K HN -0.351 7.825 8.250 0.002 0.075 0.426 21 L N 0.504 121.726 121.223 -0.002 0.000 3.014 21 L HA 0.238 4.583 4.340 0.009 0.000 0.263 21 L C -0.508 176.339 176.870 -0.040 0.000 1.207 21 L CA -1.032 53.795 54.840 -0.022 0.000 1.017 21 L CB -0.000 42.016 42.059 -0.071 0.000 1.360 21 L HN 0.007 8.117 8.230 -0.023 0.106 0.560 22 T N 1.762 116.296 114.554 -0.033 0.000 2.734 22 T HA -0.314 4.009 4.350 -0.044 0.000 0.269 22 T C 0.450 175.139 174.700 -0.017 0.000 0.964 22 T CA 2.199 64.281 62.100 -0.031 0.000 1.226 22 T CB -0.595 68.258 68.868 -0.026 0.000 0.910 22 T HN -0.672 7.473 8.240 -0.025 0.081 0.534 23 G N 5.975 114.764 108.800 -0.018 0.000 2.298 23 G HA2 -0.174 3.782 3.960 -0.008 0.000 0.309 23 G HA3 -0.174 3.784 3.960 -0.005 0.000 0.309 23 G C -3.330 171.568 174.900 -0.003 0.000 1.279 23 G CA -0.533 44.562 45.100 -0.008 0.000 1.042 23 G HN -0.493 7.782 8.290 -0.026 0.000 0.480 24 P HA 0.260 4.686 4.420 0.010 0.000 0.297 24 P C -1.529 175.778 177.300 0.012 0.000 1.342 24 P CA -0.381 62.724 63.100 0.007 0.000 0.801 24 P CB 0.066 31.768 31.700 0.004 0.000 0.920 25 I N 0.786 121.369 120.570 0.022 0.000 2.530 25 I HA 0.298 4.478 4.170 0.017 0.000 0.297 25 I C -0.889 175.242 176.117 0.023 0.000 1.011 25 I CA -1.299 60.018 61.300 0.028 0.000 1.107 25 I CB 1.408 39.438 38.000 0.050 0.000 1.285 25 I HN -0.004 8.224 8.210 0.029 0.000 0.436 26 Q N 3.401 123.205 119.800 0.006 0.000 2.399 26 Q HA 0.322 4.659 4.340 -0.005 0.000 0.276 26 Q C -0.864 175.123 176.000 -0.022 0.000 1.098 26 Q CA -1.516 54.281 55.803 -0.010 0.000 0.827 26 Q CB 2.576 31.300 28.738 -0.023 0.000 1.386 26 Q HN 0.133 8.404 8.270 0.003 0.000 0.443 27 V N -2.295 117.597 119.914 -0.036 0.000 2.637 27 V HA -0.150 4.049 4.120 -0.038 -0.102 0.296 27 V C -0.513 175.531 176.094 -0.083 0.000 1.046 27 V CA 0.310 62.579 62.300 -0.051 0.000 1.066 27 V CB 0.155 31.946 31.823 -0.053 0.000 0.968 27 V HN 0.171 8.339 8.190 -0.035 0.000 0.483 28 I N 3.083 123.602 120.570 -0.086 0.000 2.628 28 I HA 0.081 4.156 4.170 -0.159 0.000 0.255 28 I C 0.250 176.222 176.117 -0.242 0.000 1.119 28 I CA 1.096 62.315 61.300 -0.135 0.000 1.448 28 I CB 0.459 38.398 38.000 -0.101 0.000 1.133 28 I HN 0.432 8.604 8.210 -0.063 0.000 0.438 29 H N -6.401 112.622 119.070 -0.078 0.000 2.933 29 H HA 0.219 4.739 4.556 -0.061 0.000 0.310 29 H C -2.168 173.138 175.328 -0.037 0.000 1.351 29 H CA -0.732 55.289 56.048 -0.045 0.000 1.137 29 H CB 4.083 33.851 29.762 0.011 0.000 1.853 29 H HN -0.624 7.674 8.280 0.029 0.000 0.539 30 L N -0.319 120.982 121.223 0.130 0.000 2.319 30 L HA 0.305 4.663 4.340 0.030 0.000 0.281 30 L C -1.529 175.376 176.870 0.058 0.000 1.005 30 L CA -1.298 53.574 54.840 0.052 0.000 0.828 30 L CB -0.209 41.854 42.059 0.006 0.000 1.227 30 L HN 0.078 8.416 8.230 0.180 0.000 0.415 31 A N 4.676 127.516 122.820 0.034 0.000 2.269 31 A HA 0.869 5.433 4.320 0.016 -0.234 0.327 31 A C -1.458 176.090 177.584 -0.059 0.000 1.112 31 A CA -2.065 49.975 52.037 0.005 0.000 0.865 31 A CB 3.246 22.263 19.000 0.028 0.000 1.227 31 A HN 0.023 8.186 8.150 0.023 0.000 0.498 32 K N -3.261 117.077 120.400 -0.104 0.000 2.695 32 K HA 0.445 4.872 4.320 -0.159 -0.203 0.255 32 K C -1.539 174.925 176.600 -0.226 0.000 1.016 32 K CA -1.620 54.581 56.287 -0.142 0.000 0.928 32 K CB 0.852 33.300 32.500 -0.086 0.000 1.235 32 K HN -0.413 7.774 8.250 -0.106 0.000 0.467 33 A N 5.396 127.981 122.820 -0.391 0.000 2.520 33 A HA -0.040 4.067 4.320 -0.577 -0.133 0.245 33 A C -1.922 175.480 177.584 -0.304 0.000 1.072 33 A CA 0.253 51.927 52.037 -0.605 0.000 0.761 33 A CB 0.527 18.670 19.000 -1.428 0.000 1.004 33 A HN 0.549 8.474 8.150 -0.376 0.000 0.499 34 C N 4.023 123.196 119.300 -0.213 0.000 2.493 34 C HA 0.327 4.734 4.460 -0.089 0.000 0.326 34 C C -0.910 174.051 174.990 -0.047 0.000 1.200 34 C CA 0.416 59.374 59.018 -0.101 0.000 1.739 34 C CB 1.102 28.799 27.740 -0.072 0.000 2.300 34 C HN 0.344 8.322 8.230 -0.234 0.112 0.500 35 C N 4.010 123.299 119.300 -0.018 0.000 0.168 35 C HA -0.331 4.133 4.460 0.006 0.000 0.017 35 C C -1.667 173.348 174.990 0.042 0.000 0.171 35 C CA 0.023 59.045 59.018 0.008 0.000 0.499 35 C CB 0.351 28.093 27.740 0.003 0.000 3.212 35 C HN 0.474 8.689 8.230 -0.025 0.000 1.118 36 D N 1.992 122.417 120.400 0.042 0.000 2.338 36 D HA 0.016 4.701 4.640 0.074 0.000 0.255 36 D C -0.142 176.201 176.300 0.071 0.000 1.237 36 D CA 0.515 54.550 54.000 0.057 0.000 0.883 36 D CB 0.489 41.312 40.800 0.038 0.000 1.087 36 D HN 0.071 8.457 8.370 0.028 0.000 0.485 37 V N 1.088 121.069 119.914 0.112 0.000 2.881 37 V HA 0.273 4.451 4.120 0.097 0.000 0.316 37 V C -0.220 175.919 176.094 0.075 0.000 1.070 37 V CA -2.159 60.218 62.300 0.128 0.000 0.976 37 V CB 2.651 34.648 31.823 0.290 0.000 1.038 37 V HN -0.033 8.237 8.190 0.134 0.000 0.446 38 K N 3.748 124.179 120.400 0.051 0.000 1.988 38 K HA -0.288 4.042 4.320 0.017 0.000 0.221 38 K C 0.489 177.080 176.600 -0.016 0.000 1.053 38 K CA 1.580 57.878 56.287 0.018 0.000 0.959 38 K CB 0.051 32.560 32.500 0.016 0.000 0.728 38 K HN 0.345 8.630 8.250 0.060 0.000 0.447 39 G N -0.104 108.659 108.800 -0.061 0.000 2.295 39 G HA2 -0.313 3.521 3.960 -0.313 0.000 0.287 39 G HA3 -0.313 3.510 3.960 -0.228 0.000 0.287 39 G C 0.339 175.177 174.900 -0.104 0.000 1.055 39 G CA -0.345 44.642 45.100 -0.188 0.000 0.922 39 G HN -0.073 8.229 8.290 -0.030 -0.030 0.503 40 G N -0.843 107.932 108.800 -0.040 0.000 2.447 40 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.269 40 G HA3 -0.059 3.909 3.960 0.014 0.000 0.269 40 G C -0.601 174.312 174.900 0.021 0.000 1.455 40 G CA -1.133 43.966 45.100 -0.002 0.000 1.061 40 G HN 0.087 8.783 8.290 -0.030 -0.423 0.545 41 K N -2.734 117.691 120.400 0.043 0.000 2.148 41 K HA -0.315 4.033 4.320 0.047 0.000 0.204 41 K C 1.384 178.058 176.600 0.123 0.000 1.050 41 K CA 2.930 59.253 56.287 0.060 0.000 0.942 41 K CB -0.120 32.404 32.500 0.040 0.000 0.724 41 K HN 0.186 8.457 8.250 0.036 0.000 0.446 42 N N -4.174 114.635 118.700 0.181 0.000 2.392 42 N HA -0.110 4.838 4.740 0.347 0.000 0.177 42 N C -0.109 175.664 175.510 0.438 0.000 1.066 42 N CA 0.765 54.040 53.050 0.374 0.000 0.895 42 N CB -0.467 38.296 38.487 0.459 0.000 0.988 42 N HN 0.325 8.769 8.380 0.141 0.020 0.457 43 E N -0.433 119.892 120.200 0.207 0.000 2.292 43 E HA 0.093 4.671 4.350 0.165 -0.129 0.258 43 E C -0.960 175.570 176.600 -0.116 0.000 1.115 43 E CA -1.073 55.363 56.400 0.061 0.000 0.929 43 E CB 1.817 31.497 29.700 -0.033 0.000 1.161 43 E HN -1.042 7.233 8.360 0.138 0.168 0.453 44 L N -0.163 120.846 121.223 -0.357 0.000 2.349 44 L HA 0.177 4.383 4.340 -0.223 0.000 0.275 44 L C 0.090 176.573 176.870 -0.644 0.000 1.115 44 L CA -0.089 54.480 54.840 -0.452 0.000 0.820 44 L CB 1.693 43.499 42.059 -0.422 0.000 1.135 44 L HN 0.042 8.036 8.230 -0.393 0.000 0.445 45 S N 7.140 122.656 115.700 -0.306 0.000 3.697 45 S HA 0.105 4.431 4.470 -0.241 0.000 0.207 45 S C -0.639 173.909 174.600 -0.087 0.000 1.459 45 S CA -0.494 57.588 58.200 -0.197 0.000 1.122 45 S CB -2.081 61.078 63.200 -0.068 0.000 1.311 45 S HN 0.480 8.684 8.310 -0.177 0.000 0.487 46 F N 0.597 120.551 119.950 0.007 0.000 2.362 46 F HA 0.244 4.768 4.527 -0.005 0.000 0.340 46 F C -1.202 174.599 175.800 0.002 0.000 1.088 46 F CA -2.618 55.380 58.000 -0.002 0.000 1.096 46 F CB 0.713 39.707 39.000 -0.011 0.000 1.486 46 F HN -0.536 7.177 8.300 -0.841 0.082 0.500 47 K N -3.815 116.797 120.400 0.355 0.000 2.250 47 K HA 0.090 4.535 4.320 0.208 0.000 0.261 47 K C -1.001 175.634 176.600 0.058 0.000 1.047 47 K CA -1.598 54.797 56.287 0.180 0.000 0.884 47 K CB 2.787 35.347 32.500 0.100 0.000 1.476 47 K HN -0.259 8.165 8.250 0.290 0.000 0.445 48 Q N 1.029 120.846 119.800 0.030 0.000 2.307 48 Q HA -0.357 4.160 4.340 -0.047 -0.204 0.261 48 Q C 1.051 177.036 176.000 -0.024 0.000 1.051 48 Q CA 1.410 57.204 55.803 -0.014 0.000 0.911 48 Q CB -0.497 28.241 28.738 0.000 0.000 1.227 48 Q HN 0.156 8.456 8.270 0.049 0.000 0.418 49 G N 7.192 115.960 108.800 -0.054 0.000 2.141 49 G HA2 -0.439 3.489 3.960 -0.052 0.000 0.231 49 G HA3 -0.439 3.504 3.960 -0.028 0.000 0.231 49 G C -0.946 173.926 174.900 -0.047 0.000 0.984 49 G CA -0.333 44.740 45.100 -0.045 0.000 0.660 49 G HN 1.020 9.259 8.290 -0.085 0.000 0.525 50 E N 1.382 121.543 120.200 -0.065 0.000 2.257 50 E HA -0.004 4.333 4.350 -0.022 0.000 0.278 50 E C -0.729 175.821 176.600 -0.084 0.000 1.049 50 E CA -0.611 55.759 56.400 -0.050 0.000 0.876 50 E CB 0.434 30.134 29.700 -0.001 0.000 1.035 50 E HN -0.607 7.645 8.360 -0.087 0.056 0.419 51 Q N 4.726 124.494 119.800 -0.053 0.000 2.423 51 Q HA 0.111 4.411 4.340 -0.067 0.000 0.235 51 Q C -0.836 175.131 176.000 -0.055 0.000 1.100 51 Q CA -1.016 54.754 55.803 -0.055 0.000 0.908 51 Q CB -1.037 27.677 28.738 -0.040 0.000 1.312 51 Q HN 0.478 8.729 8.270 -0.033 0.000 0.497 52 I N -0.990 119.538 120.570 -0.070 0.000 2.707 52 I HA 0.964 5.264 4.170 -0.064 -0.169 0.309 52 I C -0.790 175.296 176.117 -0.052 0.000 1.001 52 I CA -2.748 58.516 61.300 -0.060 0.000 1.129 52 I CB 3.526 41.502 38.000 -0.040 0.000 1.308 52 I HN -0.307 7.807 8.210 -0.094 0.040 0.466 53 E N -0.114 120.050 120.200 -0.061 0.000 2.238 53 E HA 0.360 4.702 4.350 -0.013 0.000 0.267 53 E C -1.273 175.315 176.600 -0.020 0.000 0.887 53 E CA -1.839 54.537 56.400 -0.039 0.000 0.769 53 E CB 3.655 33.318 29.700 -0.061 0.000 1.187 53 E HN 0.524 8.723 8.360 -0.095 0.104 0.416 54 I N -0.438 120.146 120.570 0.023 0.000 2.336 54 I HA 0.525 4.831 4.170 0.025 -0.121 0.292 54 I C -1.131 174.974 176.117 -0.020 0.000 0.991 54 I CA -2.060 59.259 61.300 0.030 0.000 1.227 54 I CB 0.823 38.886 38.000 0.106 0.000 1.366 54 I HN 0.131 8.364 8.210 0.039 0.000 0.466 55 I N 5.512 126.071 120.570 -0.018 0.000 3.708 55 I HA 0.132 4.397 4.170 -0.030 -0.114 0.302 55 I C -0.471 175.617 176.117 -0.048 0.000 1.255 55 I CA 0.270 61.559 61.300 -0.019 0.000 1.362 55 I CB 0.967 38.989 38.000 0.037 0.000 1.100 55 I HN 0.519 8.730 8.210 0.002 0.000 0.434 56 R N 0.085 120.544 120.500 -0.069 0.000 2.538 56 R HA 0.225 4.505 4.340 -0.100 0.000 0.292 56 R C -2.234 173.902 176.300 -0.274 0.000 1.008 56 R CA -1.307 54.736 56.100 -0.095 0.000 0.896 56 R CB 2.903 33.214 30.300 0.018 0.000 1.187 56 R HN -0.808 7.434 8.270 -0.047 0.000 0.440 57 I N 7.679 128.014 120.570 -0.391 0.000 2.269 57 I HA 0.101 3.331 4.170 -1.567 0.000 0.293 57 I C -0.718 175.298 176.117 -0.168 0.000 1.106 57 I CA -2.365 58.516 61.300 -0.698 0.000 1.248 57 I CB -1.820 35.834 38.000 -0.578 0.000 1.444 57 I HN 0.421 8.479 8.210 -0.254 0.000 0.497 58 T N 5.099 119.693 114.554 0.068 0.000 2.882 58 T HA 0.125 4.560 4.350 0.143 0.000 0.287 58 T C -0.031 174.837 174.700 0.280 0.000 0.992 58 T CA -0.969 61.269 62.100 0.229 0.000 1.076 58 T CB 1.403 70.460 68.868 0.315 0.000 0.961 58 T HN -0.209 8.099 8.240 0.115 0.000 0.490 59 D N 1.082 121.585 120.400 0.170 0.000 2.431 59 D HA 0.019 4.753 4.640 0.157 0.000 0.213 59 D C -1.109 175.243 176.300 0.087 0.000 1.130 59 D CA 0.252 54.331 54.000 0.132 0.000 0.834 59 D CB 0.299 41.158 40.800 0.099 0.000 0.985 59 D HN 0.351 8.802 8.370 0.135 0.000 0.504 60 N N 2.473 121.228 118.700 0.091 0.000 2.492 60 N HA 0.085 4.855 4.740 0.050 0.000 0.260 60 N C 0.149 175.661 175.510 0.004 0.000 1.215 60 N CA -1.185 51.897 53.050 0.053 0.000 0.923 60 N CB 1.564 40.098 38.487 0.079 0.000 1.092 60 N HN -0.447 7.910 8.380 0.128 0.100 0.448 61 P HA -0.259 4.149 4.420 -0.019 0.000 0.219 61 P C 0.345 177.602 177.300 -0.072 0.000 1.149 61 P CA 1.927 65.010 63.100 -0.029 0.000 0.835 61 P CB -0.022 31.668 31.700 -0.017 0.000 0.778 62 E N -3.036 117.080 120.200 -0.139 0.000 2.160 62 E HA -0.262 3.976 4.350 -0.187 0.000 0.195 62 E C 1.512 177.999 176.600 -0.187 0.000 0.991 62 E CA 0.879 57.130 56.400 -0.248 0.000 0.810 62 E CB -0.050 29.266 29.700 -0.640 0.000 0.742 62 E HN -0.605 7.884 8.360 -0.129 -0.206 0.466 63 G N -0.952 107.772 108.800 -0.127 0.000 2.198 63 G HA2 -0.505 3.424 3.960 -0.052 0.000 0.260 63 G HA3 -0.505 3.402 3.960 -0.088 0.000 0.260 63 G C -1.319 173.510 174.900 -0.119 0.000 1.025 63 G CA 0.765 45.810 45.100 -0.091 0.000 0.769 63 G HN 0.384 8.474 8.290 -0.102 0.139 0.507 64 K N -3.296 117.040 120.400 -0.107 0.000 2.443 64 K HA 0.804 5.204 4.320 -0.083 -0.130 0.251 64 K C -1.073 175.686 176.600 0.266 0.000 0.972 64 K CA -2.358 53.914 56.287 -0.025 0.000 0.833 64 K CB 3.107 35.572 32.500 -0.057 0.000 1.317 64 K HN -0.733 7.424 8.250 -0.130 0.016 0.441 65 W N -0.623 120.770 121.300 0.154 0.000 2.415 65 W HA 0.919 5.684 4.660 0.175 0.000 0.355 65 W C -0.057 176.609 176.519 0.246 0.000 1.161 65 W CA -2.869 54.584 57.345 0.180 0.000 1.315 65 W CB 2.024 31.550 29.460 0.110 0.000 1.261 65 W HN 0.916 9.151 8.180 0.268 0.106 0.636 66 L N 1.835 123.285 121.223 0.378 0.000 2.255 66 L HA 0.499 5.009 4.340 0.044 -0.144 0.289 66 L C -1.669 175.245 176.870 0.074 0.000 1.046 66 L CA -1.406 53.510 54.840 0.126 0.000 0.816 66 L CB 0.738 42.823 42.059 0.044 0.000 1.197 66 L HN -0.018 8.394 8.230 0.304 0.000 0.427 67 G N 5.205 114.022 108.800 0.027 0.000 2.788 67 G HA2 0.834 4.991 3.960 0.017 0.000 0.293 67 G HA3 0.834 4.856 3.960 0.104 0.000 0.293 67 G C -2.936 171.885 174.900 -0.132 0.000 1.305 67 G CA -0.974 44.136 45.100 0.015 0.000 1.005 67 G HN 1.137 9.411 8.290 -0.027 0.000 0.496 68 R N -3.207 117.170 120.500 -0.205 0.000 2.604 68 R HA 1.044 5.376 4.340 -0.391 -0.226 0.270 68 R C -0.661 175.494 176.300 -0.241 0.000 1.052 68 R CA -1.550 54.284 56.100 -0.444 0.000 0.902 68 R CB 3.345 32.965 30.300 -1.133 0.000 1.233 68 R HN 0.466 8.662 8.270 -0.123 0.000 0.455 69 T N -0.943 113.511 114.554 -0.168 0.000 2.849 69 T HA 0.380 4.834 4.350 -0.040 -0.128 0.284 69 T C 1.482 176.117 174.700 -0.108 0.000 1.004 69 T CA -1.601 60.456 62.100 -0.073 0.000 1.021 69 T CB 1.431 70.300 68.868 0.001 0.000 1.013 69 T HN 0.736 8.758 8.240 -0.181 0.110 0.527 70 A N 0.905 123.689 122.820 -0.062 0.000 2.209 70 A HA -0.122 4.157 4.320 -0.067 0.000 0.212 70 A C 0.239 177.805 177.584 -0.030 0.000 1.158 70 A CA 1.781 53.788 52.037 -0.050 0.000 0.742 70 A CB -0.264 18.716 19.000 -0.034 0.000 0.790 70 A HN 0.202 8.326 8.150 -0.042 0.000 0.472 71 R N -5.373 115.114 120.500 -0.022 0.000 2.310 71 R HA -0.060 4.283 4.340 0.004 0.000 0.202 71 R C 0.590 176.895 176.300 0.008 0.000 0.933 71 R CA -0.246 55.854 56.100 0.000 0.000 1.054 71 R CB -0.050 30.258 30.300 0.012 0.000 0.985 71 R HN -0.017 8.152 8.270 -0.026 0.086 0.489 72 G N -0.326 108.462 108.800 -0.020 0.000 2.165 72 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.226 72 G HA3 -0.302 3.703 3.960 0.075 0.000 0.226 72 G C -0.675 174.282 174.900 0.096 0.000 1.035 72 G CA -0.060 45.057 45.100 0.029 0.000 0.744 72 G HN -0.120 7.940 8.290 -0.065 0.192 0.501 73 S N 1.342 117.047 115.700 0.009 0.000 2.498 73 S HA 0.388 4.978 4.470 0.200 0.000 0.317 73 S C -1.457 173.140 174.600 -0.006 0.000 1.090 73 S CA -1.314 56.937 58.200 0.084 0.000 1.089 73 S CB 2.040 65.267 63.200 0.046 0.000 0.997 73 S HN -0.354 7.915 8.310 -0.069 0.000 0.470 74 Y N 4.589 124.849 120.300 -0.066 0.000 2.361 74 Y HA 0.494 5.101 4.550 -0.178 -0.163 0.332 74 Y C 0.698 176.328 175.900 -0.449 0.000 1.101 74 Y CA -1.207 56.763 58.100 -0.218 0.000 1.137 74 Y CB 2.240 40.572 38.460 -0.213 0.000 1.207 74 Y HN 0.595 9.122 8.280 0.412 0.000 0.463 75 G N 0.077 108.586 108.800 -0.485 0.000 2.601 75 G HA2 0.280 3.608 3.960 -1.054 0.000 0.291 75 G HA3 0.280 4.145 3.960 -0.294 -0.081 0.291 75 G C -2.817 171.811 174.900 -0.454 0.000 1.456 75 G CA 0.203 44.932 45.100 -0.618 0.000 0.804 75 G HN 0.784 8.748 8.290 -0.349 0.116 0.499 76 Y N -0.759 119.423 120.300 -0.198 0.000 2.397 76 Y HA 0.686 5.509 4.550 0.012 -0.266 0.335 76 Y C 0.093 176.020 175.900 0.045 0.000 1.213 76 Y CA 0.225 58.327 58.100 0.003 0.000 1.391 76 Y CB 1.370 39.906 38.460 0.126 0.000 1.293 76 Y HN 0.258 8.362 8.280 -0.123 0.103 0.557 77 I N -0.712 120.058 120.570 0.333 0.000 2.499 77 I HA 0.296 4.676 4.170 0.350 0.000 0.288 77 I C -1.169 175.037 176.117 0.149 0.000 1.048 77 I CA -1.477 60.009 61.300 0.311 0.000 1.062 77 I CB 3.520 41.751 38.000 0.384 0.000 1.238 77 I HN 0.753 9.191 8.210 0.406 0.016 0.426 78 K N 7.737 128.202 120.400 0.108 0.000 2.401 78 K HA 0.046 4.316 4.320 -0.083 0.000 0.278 78 K C 1.241 177.775 176.600 -0.110 0.000 1.018 78 K CA 0.680 56.952 56.287 -0.026 0.000 0.981 78 K CB 0.266 32.766 32.500 0.001 0.000 0.933 78 K HN 0.542 8.899 8.250 0.177 0.000 0.477 79 T N -0.930 113.447 114.554 -0.296 0.000 3.098 79 T HA -0.210 3.866 4.350 -0.456 0.000 0.266 79 T C 0.268 174.823 174.700 -0.241 0.000 1.145 79 T CA 2.896 64.730 62.100 -0.444 0.000 1.092 79 T CB -0.784 67.625 68.868 -0.766 0.000 0.908 79 T HN 0.543 8.588 8.240 -0.325 0.000 0.526 80 T N -2.481 111.982 114.554 -0.152 0.000 3.037 80 T HA 0.017 4.305 4.350 -0.104 0.000 0.251 80 T C -0.047 174.619 174.700 -0.056 0.000 1.079 80 T CA -0.081 61.962 62.100 -0.096 0.000 1.067 80 T CB -0.371 68.451 68.868 -0.076 0.000 0.948 80 T HN -0.559 7.505 8.240 -0.142 0.090 0.496 81 A N 1.471 124.275 122.820 -0.026 0.000 2.169 81 A HA -0.004 4.328 4.320 0.021 0.000 0.212 81 A C -1.504 176.019 177.584 -0.102 0.000 1.153 81 A CA 1.080 53.129 52.037 0.019 0.000 0.756 81 A CB 1.253 20.377 19.000 0.207 0.000 0.813 81 A HN 0.034 7.975 8.150 -0.032 0.190 0.471 82 V N -8.725 111.117 119.914 -0.119 0.000 3.040 82 V HA 0.624 4.720 4.120 -0.222 -0.109 0.312 82 V C -1.489 174.546 176.094 -0.098 0.000 1.115 82 V CA -3.657 58.544 62.300 -0.164 0.000 0.998 82 V CB 3.419 35.137 31.823 -0.174 0.000 1.042 82 V HN -0.870 7.198 8.190 -0.090 0.068 0.433 83 E N 2.664 122.812 120.200 -0.086 0.000 2.014 83 E HA 0.212 4.534 4.350 -0.045 0.000 0.275 83 E C -1.402 175.188 176.600 -0.016 0.000 0.997 83 E CA -1.232 55.139 56.400 -0.048 0.000 0.804 83 E CB 0.352 30.025 29.700 -0.044 0.000 1.090 83 E HN 0.346 8.527 8.360 -0.114 0.110 0.401 84 I N 6.762 127.335 120.570 0.004 0.000 2.352 84 I HA -0.062 4.145 4.170 0.060 0.000 0.290 84 I C -0.547 175.586 176.117 0.025 0.000 1.036 84 I CA -1.043 60.280 61.300 0.039 0.000 1.336 84 I CB -0.822 37.239 38.000 0.102 0.000 1.407 84 I HN 0.256 8.457 8.210 -0.014 0.000 0.497 85 D N 7.253 127.694 120.400 0.068 0.000 2.433 85 D HA 0.315 5.021 4.640 0.111 0.000 0.236 85 D C -0.691 175.787 176.300 0.296 0.000 1.026 85 D CA -0.878 53.198 54.000 0.127 0.000 0.884 85 D CB 3.668 44.522 40.800 0.090 0.000 1.384 85 D HN -0.312 8.108 8.370 0.084 0.000 0.477 86 Y N 3.362 123.774 120.300 0.187 0.000 2.503 86 Y HA -0.067 4.742 4.550 0.432 0.000 0.277 86 Y C 1.359 177.322 175.900 0.105 0.000 1.102 86 Y CA 2.526 60.773 58.100 0.244 0.000 1.261 86 Y CB 1.150 39.733 38.460 0.204 0.000 1.096 86 Y HN 0.382 8.857 8.280 0.326 0.000 0.546 87 D N 0.912 121.397 120.400 0.141 0.000 2.116 87 D HA -0.280 4.390 4.640 0.050 0.000 0.193 87 D C 1.869 178.145 176.300 -0.041 0.000 0.998 87 D CA 3.572 57.598 54.000 0.043 0.000 0.836 87 D CB -0.462 40.374 40.800 0.060 0.000 0.951 87 D HN 0.208 8.705 8.370 0.213 0.000 0.449 88 S N -0.882 114.807 115.700 -0.019 0.000 2.500 88 S HA -0.179 4.271 4.470 -0.034 0.000 0.239 88 S C 1.068 175.613 174.600 -0.091 0.000 0.989 88 S CA 2.565 60.742 58.200 -0.037 0.000 0.951 88 S CB -0.626 62.571 63.200 -0.005 0.000 0.759 88 S HN 0.147 8.474 8.310 0.028 0.000 0.523 89 L N -0.114 121.000 121.223 -0.182 0.000 2.240 89 L HA -0.079 4.151 4.340 -0.184 0.000 0.211 89 L C 1.373 178.120 176.870 -0.206 0.000 1.106 89 L CA 1.898 56.588 54.840 -0.251 0.000 0.793 89 L CB -0.085 41.688 42.059 -0.477 0.000 0.927 89 L HN -0.445 7.468 8.230 -0.217 0.187 0.446 90 K N -1.656 118.631 120.400 -0.188 0.000 2.350 90 K HA 0.048 4.299 4.320 -0.114 0.000 0.196 90 K C 0.215 176.771 176.600 -0.074 0.000 1.084 90 K CA -0.465 55.749 56.287 -0.122 0.000 0.967 90 K CB 2.161 34.595 32.500 -0.111 0.000 0.950 90 K HN -0.483 7.515 8.250 -0.204 0.129 0.512 91 L N -0.704 120.480 121.223 -0.065 0.000 3.295 91 L HA -0.387 4.055 4.340 -0.031 -0.120 0.686 91 L C -1.370 175.485 176.870 -0.025 0.000 1.088 91 L CA 0.405 55.223 54.840 -0.038 0.000 1.255 91 L CB -2.049 39.989 42.059 -0.035 0.000 1.713 91 L HN 0.257 8.326 8.230 -0.080 0.113 0.868 92 K N -1.553 118.839 120.400 -0.014 0.000 2.537 92 K HA 0.174 4.489 4.320 -0.008 0.000 0.206 92 K C 0.164 176.765 176.600 0.001 0.000 1.041 92 K CA -0.435 55.850 56.287 -0.004 0.000 1.090 92 K CB 0.352 32.854 32.500 0.004 0.000 0.833 92 K HN -0.277 8.233 8.250 -0.011 -0.266 0.493 93 K N 0.121 120.521 120.400 -0.001 0.000 2.001 93 K HA -0.248 4.075 4.320 0.005 0.000 0.208 93 K C 1.147 177.747 176.600 -0.000 0.000 1.048 93 K CA 2.808 59.095 56.287 0.001 0.000 0.932 93 K CB -0.322 32.177 32.500 -0.002 0.000 0.715 93 K HN -0.012 8.151 8.250 -0.006 0.083 0.437 94 D N -3.106 117.292 120.400 -0.003 0.000 2.146 94 D HA -0.095 4.544 4.640 -0.002 0.000 0.209 94 D C -0.253 176.046 176.300 -0.002 0.000 0.973 94 D CA 0.459 54.457 54.000 -0.003 0.000 0.860 94 D CB 0.265 41.062 40.800 -0.005 0.000 1.015 94 D HN -0.160 8.207 8.370 -0.006 0.000 0.465 95 L N -0.501 120.720 121.223 -0.004 0.000 3.634 95 L HA -0.350 3.986 4.340 -0.006 0.000 0.647 95 L C -1.851 175.017 176.870 -0.003 0.000 1.199 95 L CA 0.504 55.342 54.840 -0.003 0.000 1.027 95 L CB -1.623 40.436 42.059 0.000 0.000 1.511 95 L HN 0.081 8.307 8.230 -0.006 0.000 0.855 96 E N 0.000 120.197 120.200 -0.004 0.000 2.725 96 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 96 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 96 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 96 E HN 0.000 8.356 8.360 -0.006 0.000 0.440