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 1jns_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKTAAALHIL VKEEKLALDL LEQIKNGADF GKLAKKHSIC PSGKRGGDLG DATA SEQUENCE EFRQGQMVPA FDKVVFSCPV LEPTGPLHTQ FGYHIIKVLY RN 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 A HA 0.000 4.351 4.320 0.051 0.000 0.244 1 A C 0.000 177.647 177.584 0.105 0.000 1.274 1 A CA 0.000 52.077 52.037 0.066 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 K N 0.538 120.990 120.400 0.085 0.000 1.973 2 K HA -0.155 4.382 4.320 0.120 -0.145 0.210 2 K C -0.309 176.351 176.600 0.100 0.000 1.045 2 K CA 1.169 57.514 56.287 0.097 0.000 0.937 2 K CB 0.871 33.412 32.500 0.070 0.000 0.721 2 K HN 0.068 8.357 8.250 0.065 0.000 0.438 3 T N -1.982 112.601 114.554 0.049 0.000 2.824 3 T HA 0.512 5.015 4.350 0.019 -0.141 0.280 3 T C -1.736 172.924 174.700 -0.066 0.000 0.995 3 T CA -0.046 62.050 62.100 -0.006 0.000 1.009 3 T CB 1.508 70.363 68.868 -0.022 0.000 0.955 3 T HN -0.676 7.586 8.240 0.036 0.000 0.452 4 A N 3.500 126.192 122.820 -0.213 0.000 2.556 4 A HA 0.414 4.765 4.320 -0.080 -0.080 0.294 4 A C -2.867 174.460 177.584 -0.428 0.000 1.091 4 A CA -1.635 50.290 52.037 -0.188 0.000 0.704 4 A CB 3.937 22.933 19.000 -0.006 0.000 1.300 4 A HN 0.481 8.398 8.150 -0.389 0.000 0.406 5 A N -0.502 122.214 122.820 -0.175 0.000 2.276 5 A HA 0.914 5.208 4.320 -0.347 -0.182 0.300 5 A C -1.754 175.785 177.584 -0.076 0.000 1.235 5 A CA -2.175 49.759 52.037 -0.172 0.000 0.867 5 A CB 1.402 20.453 19.000 0.084 0.000 1.137 5 A HN 0.160 8.307 8.150 -0.005 0.000 0.527 6 A N 4.384 127.126 122.820 -0.130 0.000 2.398 6 A HA 1.107 5.724 4.320 0.149 -0.207 0.301 6 A C -2.218 175.170 177.584 -0.327 0.000 1.041 6 A CA -1.633 50.410 52.037 0.009 0.000 0.711 6 A CB 3.431 22.621 19.000 0.316 0.000 1.240 6 A HN 0.101 8.114 8.150 -0.229 0.000 0.420 7 L N 1.993 123.047 121.223 -0.281 0.000 2.317 7 L HA 0.400 4.522 4.340 -0.363 0.000 0.281 7 L C -0.892 175.822 176.870 -0.261 0.000 1.024 7 L CA -1.226 53.429 54.840 -0.308 0.000 0.810 7 L CB 2.007 44.029 42.059 -0.061 0.000 1.240 7 L HN -0.083 8.104 8.230 -0.072 0.000 0.427 8 H N 1.474 120.571 119.070 0.044 0.000 2.667 8 H HA 0.782 5.588 4.556 0.063 -0.213 0.353 8 H C -0.413 174.937 175.328 0.038 0.000 1.072 8 H CA -1.975 54.077 56.048 0.007 0.000 1.214 8 H CB 3.544 33.209 29.762 -0.161 0.000 1.600 8 H HN -0.217 7.941 8.280 -0.203 0.000 0.527 9 I N 2.716 123.426 120.570 0.232 0.000 2.406 9 I HA 0.222 4.492 4.170 0.166 0.000 0.290 9 I C -2.253 174.014 176.117 0.250 0.000 0.999 9 I CA -0.991 60.433 61.300 0.207 0.000 1.124 9 I CB 3.367 41.500 38.000 0.223 0.000 1.289 9 I HN 0.200 8.570 8.210 0.268 0.000 0.441 10 L N 8.160 129.527 121.223 0.240 0.000 2.287 10 L HA 0.854 5.738 4.340 0.440 -0.279 0.287 10 L C -1.275 175.732 176.870 0.228 0.000 1.022 10 L CA -1.919 53.112 54.840 0.318 0.000 0.814 10 L CB 1.185 43.431 42.059 0.312 0.000 1.217 10 L HN 0.362 8.704 8.230 0.186 0.000 0.420 11 V N 6.362 126.413 119.914 0.229 0.000 2.394 11 V HA 0.181 4.358 4.120 0.095 0.000 0.282 11 V C 0.020 176.176 176.094 0.103 0.000 1.031 11 V CA -0.944 61.432 62.300 0.127 0.000 0.881 11 V CB 1.493 33.364 31.823 0.081 0.000 0.982 11 V HN 0.368 8.737 8.190 0.299 0.000 0.451 12 K N 7.512 127.947 120.400 0.058 0.000 2.097 12 K HA -0.238 4.129 4.320 0.079 0.000 0.205 12 K C -0.298 176.306 176.600 0.005 0.000 1.050 12 K CA 2.072 58.388 56.287 0.048 0.000 0.938 12 K CB 0.487 33.005 32.500 0.031 0.000 0.718 12 K HN 0.600 8.876 8.250 0.043 0.000 0.442 13 E N -2.772 117.397 120.200 -0.051 0.000 2.212 13 E HA 0.205 4.511 4.350 -0.074 0.000 0.268 13 E C 0.021 176.494 176.600 -0.212 0.000 0.902 13 E CA -1.325 55.016 56.400 -0.098 0.000 0.779 13 E CB 1.823 31.479 29.700 -0.075 0.000 1.172 13 E HN -0.477 7.853 8.360 -0.052 0.000 0.409 14 E N 4.635 124.660 120.200 -0.292 0.000 2.118 14 E HA -0.492 3.337 4.350 -0.868 0.000 0.195 14 E C 1.353 177.790 176.600 -0.271 0.000 0.992 14 E CA 3.709 59.822 56.400 -0.478 0.000 0.804 14 E CB -0.042 29.442 29.700 -0.361 0.000 0.741 14 E HN 0.544 8.780 8.360 -0.206 0.000 0.458 15 K N -0.966 119.335 120.400 -0.166 0.000 2.074 15 K HA -0.262 4.001 4.320 -0.095 0.000 0.209 15 K C 2.040 178.572 176.600 -0.112 0.000 1.048 15 K CA 2.688 58.908 56.287 -0.111 0.000 0.926 15 K CB -0.357 32.094 32.500 -0.082 0.000 0.713 15 K HN 0.004 8.167 8.250 -0.146 0.000 0.444 16 L N -1.623 119.522 121.223 -0.130 0.000 2.093 16 L HA -0.241 4.022 4.340 -0.128 0.000 0.208 16 L C 1.066 177.869 176.870 -0.113 0.000 1.085 16 L CA 2.607 57.365 54.840 -0.136 0.000 0.755 16 L CB -0.261 41.700 42.059 -0.164 0.000 0.904 16 L HN -0.718 7.424 8.230 -0.137 0.005 0.435 17 A N -0.593 122.149 122.820 -0.131 0.000 1.883 17 A HA -0.402 3.917 4.320 -0.002 0.000 0.217 17 A C 1.429 178.993 177.584 -0.034 0.000 1.186 17 A CA 3.274 55.267 52.037 -0.073 0.000 0.624 17 A CB -0.756 18.122 19.000 -0.204 0.000 0.822 17 A HN -0.539 7.415 8.150 -0.187 0.085 0.444 18 L N -1.543 119.642 121.223 -0.063 0.000 2.017 18 L HA -0.367 3.976 4.340 0.005 0.000 0.208 18 L C 1.329 178.189 176.870 -0.016 0.000 1.073 18 L CA 2.987 57.813 54.840 -0.023 0.000 0.745 18 L CB -0.669 41.367 42.059 -0.037 0.000 0.894 18 L HN -0.074 8.089 8.230 -0.113 0.000 0.432 19 D N -0.905 119.476 120.400 -0.033 0.000 2.149 19 D HA -0.310 4.321 4.640 -0.016 0.000 0.198 19 D C 2.362 178.660 176.300 -0.003 0.000 0.990 19 D CA 3.093 57.079 54.000 -0.022 0.000 0.839 19 D CB 0.005 40.779 40.800 -0.043 0.000 0.948 19 D HN -0.336 7.938 8.370 -0.053 0.064 0.460 20 L N 0.418 121.645 121.223 0.006 0.000 1.994 20 L HA -0.265 4.270 4.340 0.080 -0.146 0.208 20 L C 1.748 178.610 176.870 -0.014 0.000 1.071 20 L CA 3.227 58.090 54.840 0.038 0.000 0.745 20 L CB -0.177 41.928 42.059 0.077 0.000 0.892 20 L HN 0.305 8.329 8.230 -0.014 0.197 0.431 21 L N -1.173 120.052 121.223 0.003 0.000 2.013 21 L HA -0.575 3.758 4.340 -0.011 0.000 0.212 21 L C 2.150 179.016 176.870 -0.006 0.000 1.073 21 L CA 4.443 59.286 54.840 0.006 0.000 0.753 21 L CB -0.496 41.592 42.059 0.048 0.000 0.890 21 L HN 0.239 8.480 8.230 0.020 0.000 0.432 22 E N -1.374 118.827 120.200 0.000 0.000 2.072 22 E HA -0.508 3.845 4.350 0.005 0.000 0.191 22 E C 1.748 178.340 176.600 -0.013 0.000 0.985 22 E CA 3.302 59.701 56.400 -0.001 0.000 0.801 22 E CB -0.067 29.633 29.700 0.001 0.000 0.750 22 E HN -0.153 8.209 8.360 0.004 0.000 0.452 23 Q N 0.022 119.812 119.800 -0.016 0.000 2.084 23 Q HA -0.271 4.061 4.340 -0.012 0.000 0.202 23 Q C 2.655 178.621 176.000 -0.057 0.000 0.978 23 Q CA 3.197 58.987 55.803 -0.021 0.000 0.844 23 Q CB -0.110 28.631 28.738 0.005 0.000 0.898 23 Q HN 0.288 8.356 8.270 -0.010 0.197 0.426 24 I N -0.582 119.925 120.570 -0.105 0.000 2.315 24 I HA -0.531 3.566 4.170 -0.195 -0.045 0.248 24 I C 1.741 177.812 176.117 -0.077 0.000 1.117 24 I CA 3.483 64.678 61.300 -0.176 0.000 1.404 24 I CB -0.116 37.672 38.000 -0.353 0.000 1.071 24 I HN 0.677 8.715 8.210 -0.097 0.113 0.419 25 K N -0.380 119.999 120.400 -0.036 0.000 2.002 25 K HA -0.308 4.022 4.320 0.018 0.000 0.209 25 K C 2.050 178.649 176.600 -0.002 0.000 1.048 25 K CA 3.078 59.365 56.287 0.001 0.000 0.930 25 K CB -0.007 32.500 32.500 0.011 0.000 0.714 25 K HN -0.398 7.752 8.250 -0.039 0.076 0.438 26 N N -2.345 116.351 118.700 -0.007 0.000 2.120 26 N HA -0.160 4.581 4.740 0.001 0.000 0.188 26 N C 1.971 177.476 175.510 -0.007 0.000 1.024 26 N CA 2.254 55.301 53.050 -0.004 0.000 0.852 26 N CB 0.209 38.693 38.487 -0.005 0.000 1.003 26 N HN 0.094 8.468 8.380 -0.010 0.000 0.424 27 G N -2.734 106.055 108.800 -0.018 0.000 2.789 27 G HA2 0.067 4.021 3.960 -0.010 0.000 0.207 27 G HA3 0.067 4.011 3.960 -0.026 0.000 0.207 27 G C -1.603 173.285 174.900 -0.020 0.000 1.153 27 G CA -0.306 44.782 45.100 -0.019 0.000 0.847 27 G HN 0.029 8.188 8.290 -0.027 0.115 0.615 28 A N 1.282 124.075 122.820 -0.045 0.000 2.189 28 A HA -0.328 3.945 4.320 -0.078 -0.000 0.563 28 A C -2.378 175.191 177.584 -0.025 0.000 0.534 28 A CA 0.584 52.601 52.037 -0.033 0.000 0.372 28 A CB -0.741 18.273 19.000 0.023 0.000 3.240 28 A HN -0.541 7.520 8.150 -0.069 0.047 0.455 29 D N 1.542 121.896 120.400 -0.077 0.000 3.198 29 D HA 0.126 4.791 4.640 0.040 0.000 0.237 29 D C -0.289 175.981 176.300 -0.049 0.000 1.468 29 D CA -0.143 53.841 54.000 -0.027 0.000 0.948 29 D CB 0.782 41.548 40.800 -0.056 0.000 1.479 29 D HN -0.133 8.114 8.370 -0.207 0.000 0.611 30 F N 1.470 121.417 119.950 -0.004 0.000 2.134 30 F HA -0.294 4.238 4.527 0.009 0.000 0.299 30 F C 1.519 177.310 175.800 -0.014 0.000 1.097 30 F CA 3.588 61.589 58.000 0.002 0.000 1.264 30 F CB 0.275 39.285 39.000 0.017 0.000 1.001 30 F HN 0.156 8.655 8.300 0.333 0.000 0.479 31 G N -3.222 105.684 108.800 0.176 0.000 2.433 31 G HA2 -0.356 3.658 3.960 0.090 0.000 0.216 31 G HA3 -0.356 3.644 3.960 0.067 0.000 0.216 31 G C 1.143 176.053 174.900 0.017 0.000 1.186 31 G CA 1.697 46.846 45.100 0.083 0.000 0.779 31 G HN 0.486 8.896 8.290 0.199 0.000 0.543 32 K N 1.518 121.911 120.400 -0.011 0.000 2.057 32 K HA -0.242 4.052 4.320 -0.042 0.000 0.206 32 K C 2.357 178.876 176.600 -0.135 0.000 1.050 32 K CA 2.584 58.837 56.287 -0.057 0.000 0.935 32 K CB -0.270 32.200 32.500 -0.051 0.000 0.715 32 K HN -0.231 8.023 8.250 0.007 0.000 0.439 33 L N -1.723 119.390 121.223 -0.183 0.000 2.046 33 L HA -0.322 3.673 4.340 -0.576 0.000 0.208 33 L C 1.754 178.423 176.870 -0.336 0.000 1.077 33 L CA 3.096 57.704 54.840 -0.388 0.000 0.747 33 L CB -0.377 41.494 42.059 -0.313 0.000 0.896 33 L HN -0.055 8.096 8.230 -0.131 0.000 0.432 34 A N -1.133 121.623 122.820 -0.107 0.000 1.883 34 A HA -0.412 3.937 4.320 0.048 0.000 0.217 34 A C 1.618 179.196 177.584 -0.010 0.000 1.186 34 A CA 3.255 55.292 52.037 0.000 0.000 0.624 34 A CB -0.846 18.191 19.000 0.061 0.000 0.822 34 A HN -0.215 7.899 8.150 -0.059 0.000 0.444 35 K N -1.372 119.010 120.400 -0.031 0.000 2.032 35 K HA -0.358 3.964 4.320 0.004 0.000 0.209 35 K C 2.175 178.769 176.600 -0.010 0.000 1.048 35 K CA 3.169 59.448 56.287 -0.014 0.000 0.927 35 K CB -0.151 32.337 32.500 -0.020 0.000 0.712 35 K HN -0.472 7.756 8.250 -0.037 0.000 0.441 36 K N -1.861 118.504 120.400 -0.058 0.000 2.001 36 K HA -0.243 4.088 4.320 0.019 0.000 0.208 36 K C 2.272 178.946 176.600 0.122 0.000 1.048 36 K CA 2.684 58.967 56.287 -0.005 0.000 0.932 36 K CB -0.041 32.411 32.500 -0.080 0.000 0.715 36 K HN -0.602 7.577 8.250 -0.119 0.000 0.437 37 H N -2.710 116.369 119.070 0.016 0.000 2.389 37 H HA -0.149 4.416 4.556 0.016 0.000 0.299 37 H C 1.410 176.757 175.328 0.032 0.000 1.081 37 H CA 1.635 57.696 56.048 0.021 0.000 1.345 37 H CB 0.512 30.287 29.762 0.023 0.000 1.393 37 H HN -0.465 7.736 8.280 -0.131 0.000 0.520 38 S N -1.578 114.223 115.700 0.168 0.000 2.368 38 S HA -0.172 4.370 4.470 0.120 0.000 0.225 38 S C 1.123 175.772 174.600 0.081 0.000 1.030 38 S CA 1.869 60.135 58.200 0.110 0.000 0.999 38 S CB 0.913 64.160 63.200 0.079 0.000 0.844 38 S HN -0.384 8.014 8.310 0.148 0.000 0.459 39 I N -1.539 119.073 120.570 0.070 0.000 5.273 39 I HA -0.319 3.876 4.170 0.042 0.000 0.127 39 I C -1.540 174.602 176.117 0.042 0.000 1.438 39 I CA 0.849 62.180 61.300 0.051 0.000 2.623 39 I CB -1.129 36.905 38.000 0.057 0.000 2.553 39 I HN -0.608 7.645 8.210 0.072 0.000 0.319 40 C N -3.765 115.558 119.300 0.038 0.000 2.771 40 C HA 0.519 4.998 4.460 0.032 0.000 0.333 40 C C -0.189 174.811 174.990 0.016 0.000 1.267 40 C CA -4.123 54.913 59.018 0.031 0.000 1.721 40 C CB 2.873 30.635 27.740 0.037 0.000 2.222 40 C HN -0.702 7.516 8.230 0.040 0.036 0.485 41 P HA -0.213 4.209 4.420 0.003 0.000 0.220 41 P C -0.638 176.656 177.300 -0.010 0.000 1.144 41 P CA 2.231 65.332 63.100 0.001 0.000 0.800 41 P CB -0.214 31.486 31.700 0.001 0.000 0.772 42 S N -4.056 111.635 115.700 -0.015 0.000 2.574 42 S HA 0.224 4.674 4.470 -0.033 0.000 0.242 42 S C 1.070 175.660 174.600 -0.016 0.000 0.982 42 S CA -1.200 56.981 58.200 -0.030 0.000 0.977 42 S CB -0.030 63.135 63.200 -0.058 0.000 0.814 42 S HN -0.644 7.613 8.310 -0.008 0.048 0.464 43 G N 2.679 111.479 108.800 0.000 0.000 2.414 43 G HA2 -0.299 3.671 3.960 0.018 0.000 0.215 43 G HA3 -0.299 3.672 3.960 0.018 0.000 0.215 43 G C 0.402 175.302 174.900 0.000 0.000 1.188 43 G CA 1.839 46.946 45.100 0.010 0.000 0.783 43 G HN 0.561 8.656 8.290 0.002 0.197 0.537 44 K N -0.541 119.857 120.400 -0.003 0.000 2.057 44 K HA -0.285 4.032 4.320 -0.005 0.000 0.207 44 K C 1.572 178.163 176.600 -0.015 0.000 1.049 44 K CA 2.658 58.941 56.287 -0.007 0.000 0.931 44 K CB 0.005 32.501 32.500 -0.007 0.000 0.714 44 K HN -0.247 8.002 8.250 -0.002 0.000 0.440 45 R N -2.425 118.062 120.500 -0.022 0.000 2.142 45 R HA 0.082 4.407 4.340 -0.025 0.000 0.204 45 R C 2.265 178.537 176.300 -0.047 0.000 1.059 45 R CA 1.138 57.220 56.100 -0.031 0.000 1.055 45 R CB 0.129 30.409 30.300 -0.033 0.000 0.976 45 R HN -0.288 7.970 8.270 -0.020 0.000 0.483 46 G N -0.614 108.155 108.800 -0.052 0.000 2.432 46 G HA2 -0.186 3.721 3.960 -0.088 0.000 0.219 46 G HA3 -0.186 3.775 3.960 -0.057 -0.036 0.219 46 G C 0.746 175.611 174.900 -0.058 0.000 1.135 46 G CA 1.794 46.856 45.100 -0.064 0.000 0.767 46 G HN 0.298 8.426 8.290 -0.043 0.136 0.550 47 G N -2.860 105.921 108.800 -0.031 0.000 2.776 47 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.209 47 G HA3 -0.164 3.895 3.960 0.001 -0.098 0.209 47 G C -1.932 172.943 174.900 -0.042 0.000 1.145 47 G CA -0.060 45.029 45.100 -0.019 0.000 0.791 47 G HN -0.477 7.686 8.290 -0.023 0.114 0.530 48 D N -1.678 118.687 120.400 -0.058 0.000 3.171 48 D HA 0.113 4.716 4.640 -0.062 0.000 0.240 48 D C -0.532 175.749 176.300 -0.031 0.000 1.432 48 D CA -0.347 53.624 54.000 -0.047 0.000 0.892 48 D CB 0.406 41.193 40.800 -0.023 0.000 1.499 48 D HN -0.401 7.692 8.370 -0.059 0.241 0.597 49 L N 0.444 121.654 121.223 -0.022 0.000 2.552 49 L HA -0.101 4.289 4.340 0.015 -0.041 0.227 49 L C 0.619 177.556 176.870 0.112 0.000 1.146 49 L CA 0.904 55.782 54.840 0.063 0.000 0.858 49 L CB -0.170 41.961 42.059 0.120 0.000 0.969 49 L HN -0.396 7.789 8.230 -0.075 0.000 0.451 50 G N -1.973 106.844 108.800 0.028 0.000 2.527 50 G HA2 -0.404 3.513 3.960 -0.072 0.000 0.268 50 G HA3 -0.404 3.534 3.960 -0.037 0.000 0.268 50 G C -1.332 173.497 174.900 -0.119 0.000 1.175 50 G CA -0.086 44.989 45.100 -0.042 0.000 0.962 50 G HN -0.911 7.408 8.290 -0.000 -0.029 0.560 51 E N 2.185 122.290 120.200 -0.158 0.000 2.175 51 E HA 0.749 4.953 4.350 -0.536 -0.175 0.278 51 E C -0.161 176.335 176.600 -0.174 0.000 0.969 51 E CA -1.003 55.213 56.400 -0.306 0.000 0.796 51 E CB 2.004 31.568 29.700 -0.226 0.000 1.104 51 E HN -0.013 8.279 8.360 -0.114 0.000 0.395 52 F N 0.211 120.149 119.950 -0.020 0.000 2.662 52 F HA 0.508 5.023 4.527 -0.020 0.000 0.312 52 F C -1.589 174.226 175.800 0.026 0.000 1.113 52 F CA -2.758 55.231 58.000 -0.019 0.000 0.951 52 F CB 2.741 41.705 39.000 -0.060 0.000 1.344 52 F HN 0.420 7.962 8.300 -1.264 0.000 0.462 53 R N -0.226 120.485 120.500 0.352 0.000 2.738 53 R HA -0.012 4.505 4.340 0.176 -0.071 0.268 53 R C 1.521 178.061 176.300 0.399 0.000 1.062 53 R CA 0.312 56.569 56.100 0.262 0.000 1.158 53 R CB 0.647 31.047 30.300 0.166 0.000 1.046 53 R HN -0.024 8.645 8.270 0.287 -0.227 0.493 54 Q N 0.379 120.369 119.800 0.316 0.000 2.439 54 Q HA -0.271 4.421 4.340 0.586 0.000 0.211 54 Q C -0.132 176.046 176.000 0.297 0.000 0.978 54 Q CA 1.761 57.796 55.803 0.386 0.000 0.897 54 Q CB -0.064 28.835 28.738 0.269 0.000 0.956 54 Q HN 0.506 8.819 8.270 0.230 0.095 0.483 55 G N -2.737 106.182 108.800 0.200 0.000 4.928 55 G HA2 0.241 4.268 3.960 0.112 0.000 0.321 55 G HA3 0.241 4.257 3.960 0.092 0.000 0.321 55 G C -0.629 174.306 174.900 0.057 0.000 1.455 55 G CA -0.744 44.424 45.100 0.113 0.000 1.081 55 G HN -0.156 8.177 8.290 0.198 0.075 0.569 56 Q N 0.487 120.287 119.800 -0.001 0.000 2.622 56 Q HA 0.115 4.431 4.340 -0.041 0.000 0.208 56 Q C 0.104 176.003 176.000 -0.168 0.000 0.911 56 Q CA 0.988 56.734 55.803 -0.095 0.000 0.893 56 Q CB 0.671 29.297 28.738 -0.185 0.000 1.124 56 Q HN 0.117 8.388 8.270 0.001 0.000 0.634 57 M N -1.151 118.272 119.600 -0.294 0.000 2.697 57 M HA 0.177 4.515 4.480 -0.237 0.000 0.221 57 M C -0.572 175.613 176.300 -0.191 0.000 1.309 57 M CA 0.984 56.103 55.300 -0.302 0.000 1.296 57 M CB 1.687 33.980 32.600 -0.512 0.000 1.101 57 M HN -0.310 7.731 8.290 -0.414 0.000 0.516 58 V N 0.603 120.400 119.914 -0.196 0.000 2.540 58 V HA 0.358 4.480 4.120 0.003 0.000 0.302 58 V C -1.567 174.567 176.094 0.066 0.000 1.035 58 V CA -3.419 58.856 62.300 -0.042 0.000 0.873 58 V CB 2.671 34.456 31.823 -0.064 0.000 0.992 58 V HN -0.158 7.841 8.190 -0.318 0.000 0.428 59 P HA -0.149 4.338 4.420 0.112 0.000 0.215 59 P C 1.148 178.525 177.300 0.129 0.000 1.157 59 P CA 2.201 65.364 63.100 0.105 0.000 0.868 59 P CB 0.097 31.841 31.700 0.074 0.000 0.788 60 A N -2.088 120.808 122.820 0.127 0.000 1.971 60 A HA -0.300 4.072 4.320 0.086 0.000 0.222 60 A C 1.852 179.516 177.584 0.133 0.000 1.182 60 A CA 2.612 54.723 52.037 0.124 0.000 0.649 60 A CB -0.933 18.164 19.000 0.161 0.000 0.818 60 A HN 0.109 8.334 8.150 0.126 0.000 0.458 61 F N -1.597 118.353 119.950 0.000 0.000 2.134 61 F HA -0.422 4.094 4.527 -0.019 0.000 0.299 61 F C 1.093 176.943 175.800 0.084 0.000 1.097 61 F CA 3.359 61.356 58.000 -0.005 0.000 1.264 61 F CB 0.151 39.097 39.000 -0.090 0.000 1.001 61 F HN -0.643 7.690 8.300 0.263 0.125 0.479 62 D N -0.061 120.422 120.400 0.138 0.000 2.117 62 D HA -0.403 4.288 4.640 0.085 0.000 0.197 62 D C 2.086 178.392 176.300 0.009 0.000 0.987 62 D CA 3.112 57.158 54.000 0.078 0.000 0.829 62 D CB -0.257 40.624 40.800 0.135 0.000 0.961 62 D HN 0.235 8.657 8.370 0.260 0.104 0.460 63 K N -0.866 119.537 120.400 0.006 0.000 1.991 63 K HA -0.328 4.000 4.320 0.013 0.000 0.212 63 K C 2.357 178.965 176.600 0.014 0.000 1.049 63 K CA 3.138 59.434 56.287 0.014 0.000 0.932 63 K CB 0.061 32.569 32.500 0.014 0.000 0.717 63 K HN -0.891 7.371 8.250 0.027 0.005 0.441 64 V N -0.790 119.086 119.914 -0.063 0.000 2.358 64 V HA -0.365 3.742 4.120 -0.021 0.000 0.246 64 V C 1.854 177.863 176.094 -0.140 0.000 1.047 64 V CA 3.695 65.948 62.300 -0.078 0.000 1.035 64 V CB 0.221 31.994 31.823 -0.084 0.000 0.658 64 V HN -0.738 7.409 8.190 -0.071 0.000 0.452 65 V N 0.189 119.913 119.914 -0.316 0.000 2.568 65 V HA -0.384 3.582 4.120 -0.256 0.000 0.253 65 V C 0.228 176.254 176.094 -0.114 0.000 1.072 65 V CA 3.401 65.525 62.300 -0.293 0.000 1.084 65 V CB 0.077 31.584 31.823 -0.527 0.000 0.676 65 V HN -0.364 7.537 8.190 -0.482 0.000 0.469 66 F N -2.913 116.949 119.950 -0.147 0.000 2.754 66 F HA -0.039 4.448 4.527 -0.067 0.000 0.297 66 F C 0.499 176.260 175.800 -0.064 0.000 1.122 66 F CA 1.159 59.112 58.000 -0.079 0.000 1.400 66 F CB 0.857 39.824 39.000 -0.055 0.000 1.117 66 F HN -0.521 7.696 8.300 0.090 0.136 0.587 67 S N 0.559 116.329 115.700 0.116 0.000 2.357 67 S HA 0.013 4.551 4.470 0.113 0.000 0.209 67 S C 0.032 174.627 174.600 -0.009 0.000 1.023 67 S CA 1.280 59.521 58.200 0.067 0.000 0.933 67 S CB 0.659 63.888 63.200 0.047 0.000 0.897 67 S HN -0.190 7.935 8.310 0.063 0.223 0.529 68 C N 2.160 121.440 119.300 -0.034 0.000 2.595 68 C HA 0.285 4.723 4.460 -0.037 0.000 0.384 68 C C -2.115 172.824 174.990 -0.085 0.000 1.289 68 C CA -3.451 55.537 59.018 -0.050 0.000 2.372 68 C CB -0.542 27.171 27.740 -0.045 0.000 2.593 68 C HN 0.004 8.104 8.230 -0.035 0.109 0.639 69 P HA 0.059 4.405 4.420 -0.123 0.000 0.278 69 P C -0.917 176.323 177.300 -0.099 0.000 1.238 69 P CA -0.957 62.083 63.100 -0.099 0.000 0.794 69 P CB 1.132 32.782 31.700 -0.082 0.000 0.955 70 V N 1.776 121.624 119.914 -0.109 0.000 3.524 70 V HA -0.381 3.682 4.120 -0.095 0.000 0.303 70 V C 0.396 176.423 176.094 -0.113 0.000 1.130 70 V CA 1.285 63.522 62.300 -0.105 0.000 1.225 70 V CB 0.672 32.431 31.823 -0.107 0.000 1.056 70 V HN -0.067 8.052 8.190 -0.118 0.000 0.495 71 L N -1.267 119.878 121.223 -0.130 0.000 4.179 71 L HA -0.397 3.893 4.340 -0.161 -0.047 0.418 71 L C -1.026 175.773 176.870 -0.119 0.000 1.168 71 L CA 1.255 56.010 54.840 -0.141 0.000 0.972 71 L CB -1.144 40.831 42.059 -0.140 0.000 2.005 71 L HN 0.434 8.459 8.230 -0.128 0.128 0.935 72 E N -0.705 119.429 120.200 -0.110 0.000 2.518 72 E HA 0.283 4.583 4.350 -0.082 0.000 0.240 72 E C -2.298 174.244 176.600 -0.098 0.000 0.996 72 E CA -3.629 52.717 56.400 -0.089 0.000 0.768 72 E CB 1.445 31.106 29.700 -0.065 0.000 1.329 72 E HN -0.607 7.644 8.360 -0.108 0.044 0.408 73 P HA -0.092 4.302 4.420 -0.250 -0.124 0.256 73 P C -1.219 176.073 177.300 -0.014 0.000 1.189 73 P CA 0.313 63.298 63.100 -0.190 0.000 0.808 73 P CB 0.086 31.579 31.700 -0.344 0.000 0.793 74 T N 8.133 122.699 114.554 0.020 0.000 2.807 74 T HA 0.326 4.715 4.350 0.065 0.000 0.279 74 T C -1.426 173.345 174.700 0.119 0.000 0.993 74 T CA -0.210 61.928 62.100 0.062 0.000 0.970 74 T CB 2.378 71.261 68.868 0.025 0.000 0.950 74 T HN 0.279 8.522 8.240 0.005 0.000 0.441 75 G N 3.665 112.548 108.800 0.137 0.000 2.357 75 G HA2 -0.128 3.964 3.960 0.142 0.000 0.289 75 G HA3 -0.128 3.956 3.960 0.208 0.000 0.289 75 G C -3.212 171.805 174.900 0.196 0.000 1.302 75 G CA -0.260 44.944 45.100 0.173 0.000 0.936 75 G HN -0.304 8.058 8.290 0.120 0.000 0.513 76 P HA 0.002 4.668 4.420 0.270 -0.084 0.271 76 P C -1.457 175.939 177.300 0.160 0.000 1.216 76 P CA -0.328 62.935 63.100 0.272 0.000 0.771 76 P CB 0.696 32.649 31.700 0.421 0.000 0.864 77 L N 1.962 123.252 121.223 0.112 0.000 2.448 77 L HA 0.236 4.581 4.340 0.009 0.000 0.258 77 L C -0.413 176.349 176.870 -0.180 0.000 1.104 77 L CA -1.182 53.666 54.840 0.012 0.000 0.800 77 L CB 1.853 43.968 42.059 0.092 0.000 1.241 77 L HN 0.898 9.075 8.230 0.186 0.164 0.472 78 H N -0.071 118.837 119.070 -0.269 0.000 2.517 78 H HA 0.308 4.475 4.556 -0.647 0.000 0.317 78 H C -0.659 174.542 175.328 -0.212 0.000 1.080 78 H CA -0.029 55.795 56.048 -0.374 0.000 1.301 78 H CB 0.893 30.484 29.762 -0.286 0.000 1.425 78 H HN 0.111 8.397 8.280 0.009 0.000 0.471 79 T N 4.683 118.727 114.554 -0.850 0.000 2.816 79 T HA 0.234 4.284 4.350 -0.499 0.000 0.299 79 T C 0.365 174.712 174.700 -0.589 0.000 1.230 79 T CA -1.286 60.427 62.100 -0.645 0.000 1.007 79 T CB 2.384 70.856 68.868 -0.660 0.000 1.289 79 T HN 0.367 8.113 8.240 -0.824 0.000 0.508 80 Q N 3.691 123.280 119.800 -0.352 0.000 2.096 80 Q HA -0.187 3.974 4.340 -0.298 0.000 0.204 80 Q C 0.795 176.586 176.000 -0.349 0.000 0.982 80 Q CA 2.722 58.320 55.803 -0.341 0.000 0.850 80 Q CB -0.230 28.286 28.738 -0.370 0.000 0.901 80 Q HN 0.614 8.746 8.270 -0.231 0.000 0.422 81 F N -2.950 116.858 119.950 -0.237 0.000 2.451 81 F HA -0.277 4.210 4.527 -0.067 0.000 0.299 81 F C -0.434 175.301 175.800 -0.108 0.000 1.101 81 F CA 1.424 59.345 58.000 -0.132 0.000 1.436 81 F CB 0.524 39.476 39.000 -0.079 0.000 1.074 81 F HN -0.519 7.825 8.300 0.086 0.008 0.553 82 G N -4.196 104.585 108.800 -0.032 0.000 2.295 82 G HA2 -0.175 3.860 3.960 0.125 0.000 0.155 82 G HA3 -0.175 4.011 3.960 0.159 -0.131 0.155 82 G C -2.650 172.314 174.900 0.107 0.000 1.307 82 G CA -0.468 44.689 45.100 0.095 0.000 1.140 82 G HN -0.643 7.352 8.290 -0.187 0.182 0.470 83 Y N 2.158 122.460 120.300 0.003 0.000 2.326 83 Y HA 0.531 5.266 4.550 0.027 -0.169 0.337 83 Y C -0.643 175.361 175.900 0.172 0.000 1.023 83 Y CA -0.392 57.744 58.100 0.059 0.000 1.143 83 Y CB 1.445 39.963 38.460 0.096 0.000 1.183 83 Y HN -0.298 8.232 8.280 0.416 0.000 0.485 84 H N 5.777 124.909 119.070 0.103 0.000 2.556 84 H HA 0.346 5.139 4.556 0.141 -0.152 0.310 84 H C -0.748 174.676 175.328 0.160 0.000 1.057 84 H CA -1.733 54.385 56.048 0.117 0.000 1.264 84 H CB 1.918 31.707 29.762 0.045 0.000 1.404 84 H HN 0.781 8.985 8.280 0.058 0.111 0.462 85 I N 6.904 127.670 120.570 0.327 0.000 2.336 85 I HA 0.250 4.582 4.170 0.270 0.000 0.292 85 I C -2.520 173.783 176.117 0.310 0.000 0.991 85 I CA -0.901 60.582 61.300 0.305 0.000 1.227 85 I CB 2.756 40.962 38.000 0.342 0.000 1.366 85 I HN 0.252 8.659 8.210 0.328 0.000 0.466 86 I N 9.525 130.261 120.570 0.276 0.000 2.406 86 I HA 0.595 5.278 4.170 0.525 -0.199 0.290 86 I C -1.970 174.254 176.117 0.179 0.000 0.999 86 I CA -1.589 59.924 61.300 0.354 0.000 1.124 86 I CB 3.169 41.380 38.000 0.352 0.000 1.289 86 I HN 0.682 9.028 8.210 0.227 0.000 0.441 87 K N 7.340 127.808 120.400 0.113 0.000 2.211 87 K HA 0.273 4.479 4.320 -0.191 0.000 0.275 87 K C -1.992 174.617 176.600 0.016 0.000 1.024 87 K CA -1.283 54.945 56.287 -0.099 0.000 0.887 87 K CB 1.797 34.133 32.500 -0.274 0.000 1.084 87 K HN 0.303 8.669 8.250 0.194 0.000 0.463 88 V N 5.457 125.358 119.914 -0.023 0.000 2.472 88 V HA 0.372 4.672 4.120 0.123 -0.106 0.290 88 V C -0.906 175.163 176.094 -0.042 0.000 1.037 88 V CA -1.017 61.294 62.300 0.018 0.000 0.908 88 V CB 0.784 32.588 31.823 -0.032 0.000 0.985 88 V HN 0.469 8.610 8.190 -0.081 0.000 0.454 89 L N 4.227 125.451 121.223 0.002 0.000 2.434 89 L HA 0.380 4.595 4.340 -0.208 0.000 0.260 89 L C -0.131 176.773 176.870 0.057 0.000 0.983 89 L CA -0.639 54.162 54.840 -0.065 0.000 0.820 89 L CB 3.256 45.353 42.059 0.065 0.000 1.361 89 L HN 0.463 8.729 8.230 0.060 0.000 0.410 90 Y N -1.261 118.998 120.300 -0.069 0.000 2.742 90 Y HA -0.567 3.947 4.550 -0.060 0.000 0.487 90 Y C 0.520 176.378 175.900 -0.071 0.000 1.079 90 Y CA 2.530 60.589 58.100 -0.069 0.000 2.996 90 Y CB -1.034 37.380 38.460 -0.076 0.000 0.922 90 Y HN 0.357 8.270 8.280 -0.611 0.000 0.563 91 R N -0.118 120.436 120.500 0.091 0.000 3.875 91 R HA -0.462 3.883 4.340 0.008 0.000 0.321 91 R C -1.830 174.479 176.300 0.016 0.000 1.196 91 R CA 1.615 57.725 56.100 0.016 0.000 0.868 91 R CB -1.466 28.816 30.300 -0.030 0.000 1.333 91 R HN 0.558 8.818 8.270 0.124 0.084 0.522 92 N N 0.000 118.722 118.700 0.036 0.000 1.763 92 N HA 0.000 4.814 4.740 0.001 -0.073 0.220 92 N CA 0.000 53.057 53.050 0.012 0.000 0.885 92 N CB 0.000 38.501 38.487 0.023 0.000 1.341 92 N HN 0.000 8.382 8.380 0.079 0.045 0.667