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 1iqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LFIATLKGIF TLKDLPEEFR PFVDYKAGLE KKKLSDDDEI AIISIKGTQS DATA SEQUENCE NHVLFLSSYN SVDEIRKELE EAGAKINHTT LKILEGHL 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 L HA 0.000 4.387 4.340 0.078 0.000 0.249 1 L C 0.000 176.995 176.870 0.209 0.000 1.165 1 L CA 0.000 54.902 54.840 0.103 0.000 0.813 1 L CB 0.000 42.101 42.059 0.070 0.000 0.961 2 F N 3.797 123.744 119.950 -0.005 0.000 1.721 2 F HA 0.316 4.840 4.527 -0.005 0.000 0.252 2 F C -0.832 174.964 175.800 -0.006 0.000 1.228 2 F CA 0.333 58.330 58.000 -0.005 0.000 1.311 2 F CB 0.326 39.324 39.000 -0.003 0.000 1.923 2 F HN -0.031 8.356 8.300 0.145 0.000 0.231 3 I N 3.225 123.729 120.570 -0.109 0.000 2.775 3 I HA -0.088 3.829 4.170 -0.420 0.000 0.290 3 I C -1.663 174.347 176.117 -0.177 0.000 1.203 3 I CA 0.036 61.209 61.300 -0.213 0.000 1.433 3 I CB 0.868 38.846 38.000 -0.037 0.000 1.354 3 I HN -0.279 8.027 8.210 0.160 0.000 0.579 4 A N 10.291 132.987 122.820 -0.207 0.000 2.399 4 A HA 0.464 4.717 4.320 -0.112 0.000 0.327 4 A C -1.663 175.854 177.584 -0.112 0.000 1.367 4 A CA -0.828 51.123 52.037 -0.144 0.000 0.842 4 A CB 0.251 19.155 19.000 -0.159 0.000 1.142 4 A HN 0.291 8.287 8.150 -0.256 0.000 0.495 5 T N 0.252 114.755 114.554 -0.085 0.000 2.893 5 T HA 0.559 4.995 4.350 -0.091 -0.140 0.293 5 T C -0.942 173.715 174.700 -0.072 0.000 1.027 5 T CA -1.376 60.676 62.100 -0.079 0.000 0.988 5 T CB 2.501 71.331 68.868 -0.064 0.000 1.043 5 T HN -0.041 8.155 8.240 -0.074 0.000 0.461 6 L N 4.199 125.370 121.223 -0.086 0.000 2.415 6 L HA 0.332 4.637 4.340 -0.058 0.000 0.268 6 L C -1.935 174.881 176.870 -0.090 0.000 0.984 6 L CA -0.305 54.488 54.840 -0.078 0.000 0.853 6 L CB 2.399 44.407 42.059 -0.083 0.000 1.215 6 L HN 0.524 8.691 8.230 -0.105 0.000 0.419 7 K N 6.267 126.629 120.400 -0.063 0.000 2.138 7 K HA 0.341 4.606 4.320 -0.091 0.000 0.263 7 K C -0.681 175.899 176.600 -0.033 0.000 0.965 7 K CA -0.878 55.372 56.287 -0.062 0.000 0.868 7 K CB 1.929 34.402 32.500 -0.045 0.000 1.083 7 K HN 0.345 8.567 8.250 -0.047 0.000 0.443 8 G N 2.294 111.076 108.800 -0.029 0.000 2.667 8 G HA2 0.458 4.459 3.960 0.067 0.000 0.298 8 G HA3 0.458 4.569 3.960 0.135 -0.070 0.298 8 G C -2.204 172.756 174.900 0.099 0.000 1.377 8 G CA -0.239 44.903 45.100 0.069 0.000 0.964 8 G HN -0.004 8.244 8.290 -0.070 0.000 0.493 9 I N 1.677 122.331 120.570 0.140 0.000 2.361 9 I HA 0.175 4.365 4.170 0.034 0.000 0.282 9 I C -1.386 174.847 176.117 0.194 0.000 1.075 9 I CA -0.475 60.876 61.300 0.085 0.000 1.205 9 I CB -0.092 37.886 38.000 -0.036 0.000 1.406 9 I HN -0.210 8.171 8.210 0.123 -0.097 0.481 10 F N 8.431 128.332 119.950 -0.081 0.000 2.421 10 F HA 0.207 4.704 4.527 -0.050 0.000 0.358 10 F C -0.990 174.763 175.800 -0.078 0.000 1.115 10 F CA -1.546 56.419 58.000 -0.058 0.000 1.160 10 F CB 0.878 39.864 39.000 -0.023 0.000 1.123 10 F HN -0.161 8.352 8.300 0.356 0.000 0.508 11 T N 0.989 115.537 114.554 -0.010 0.000 2.864 11 T HA 0.549 5.092 4.350 -0.031 -0.212 0.299 11 T C -1.210 173.457 174.700 -0.056 0.000 1.166 11 T CA -1.754 60.323 62.100 -0.039 0.000 1.007 11 T CB 2.739 71.573 68.868 -0.055 0.000 1.219 11 T HN -0.126 8.051 8.240 -0.106 0.000 0.506 12 L N -5.092 116.104 121.223 -0.045 0.000 5.860 12 L HA -0.485 3.903 4.340 -0.026 -0.064 0.263 12 L C 1.204 178.055 176.870 -0.031 0.000 1.188 12 L CA 1.498 56.316 54.840 -0.036 0.000 1.395 12 L CB -1.223 40.810 42.059 -0.042 0.000 2.166 12 L HN 0.250 8.364 8.230 -0.049 0.087 0.889 13 K N -1.071 119.313 120.400 -0.027 0.000 2.365 13 K HA -0.157 4.162 4.320 -0.001 0.000 0.199 13 K C 0.565 177.135 176.600 -0.049 0.000 1.045 13 K CA 1.713 57.988 56.287 -0.020 0.000 0.962 13 K CB -0.377 32.117 32.500 -0.010 0.000 0.759 13 K HN 0.309 8.543 8.250 -0.027 0.000 0.469 14 D N -2.061 118.289 120.400 -0.084 0.000 2.325 14 D HA 0.016 4.576 4.640 -0.133 0.000 0.234 14 D C 0.563 176.728 176.300 -0.226 0.000 1.122 14 D CA -0.773 53.144 54.000 -0.139 0.000 0.850 14 D CB -0.949 39.771 40.800 -0.132 0.000 0.921 14 D HN -0.168 8.111 8.370 -0.074 0.047 0.513 15 L N -4.536 116.564 121.223 -0.205 0.000 2.127 15 L HA 0.094 4.268 4.340 -0.386 -0.066 0.211 15 L C -1.423 174.929 176.870 -0.864 0.000 1.089 15 L CA 2.782 57.406 54.840 -0.359 0.000 0.757 15 L CB -2.447 39.587 42.059 -0.041 0.000 0.899 15 L HN -0.797 7.171 8.230 -0.115 0.193 0.434 16 P HA 0.004 4.493 4.420 -0.160 -0.165 0.235 16 P C -0.462 176.567 177.300 -0.452 0.000 1.670 16 P CA -0.576 62.327 63.100 -0.328 0.000 1.017 16 P CB -2.073 29.610 31.700 -0.028 0.000 1.945 17 E N 2.424 122.079 120.200 -0.908 0.000 3.587 17 E HA -0.465 3.613 4.350 -0.454 0.000 0.235 17 E C 0.486 176.960 176.600 -0.209 0.000 0.912 17 E CA 1.950 58.067 56.400 -0.471 0.000 0.933 17 E CB -0.891 28.667 29.700 -0.237 0.000 0.865 17 E HN 0.471 7.562 8.360 -2.010 0.063 0.567 18 E N 3.090 123.126 120.200 -0.273 0.000 4.308 18 E HA -0.334 3.788 4.350 -0.380 0.000 0.178 18 E C -0.298 176.003 176.600 -0.498 0.000 1.202 18 E CA 2.597 58.817 56.400 -0.300 0.000 2.440 18 E CB -0.224 29.422 29.700 -0.089 0.000 1.767 18 E HN 0.939 9.107 8.360 -0.321 0.000 0.455 19 F N -2.941 116.994 119.950 -0.026 0.000 2.420 19 F HA 0.030 4.550 4.527 -0.011 0.000 0.353 19 F C -1.469 174.358 175.800 0.046 0.000 1.306 19 F CA 0.383 58.385 58.000 0.002 0.000 0.991 19 F CB 1.112 40.117 39.000 0.007 0.000 1.563 19 F HN -0.466 7.780 8.300 0.037 0.076 0.481 20 R N 0.264 120.895 120.500 0.217 0.000 2.790 20 R HA 0.357 4.853 4.340 0.260 0.000 0.274 20 R C -1.644 174.866 176.300 0.349 0.000 1.334 20 R CA -3.018 53.252 56.100 0.283 0.000 1.543 20 R CB -0.446 30.058 30.300 0.340 0.000 1.154 20 R HN -0.328 7.863 8.270 0.100 0.139 0.601 21 P HA 0.168 4.749 4.420 0.269 0.000 0.218 21 P C -1.445 176.026 177.300 0.284 0.000 1.793 21 P CA -0.735 62.521 63.100 0.260 0.000 0.941 21 P CB -1.897 29.910 31.700 0.178 0.000 1.919 22 F N 2.118 122.195 119.950 0.211 0.000 2.037 22 F HA -0.208 4.357 4.527 0.064 0.000 0.291 22 F C 1.401 177.340 175.800 0.232 0.000 1.137 22 F CA 3.316 61.394 58.000 0.129 0.000 1.178 22 F CB 0.920 39.958 39.000 0.063 0.000 0.995 22 F HN -0.326 8.224 8.300 0.557 0.084 0.472 23 V N -4.547 115.664 119.914 0.496 0.000 3.026 23 V HA -0.378 4.165 4.120 0.705 0.000 0.265 23 V C 1.410 177.717 176.094 0.356 0.000 1.121 23 V CA 2.469 65.063 62.300 0.489 0.000 1.142 23 V CB -1.134 30.906 31.823 0.361 0.000 0.730 23 V HN 0.002 8.552 8.190 0.599 0.000 0.503 24 D N 0.970 121.548 120.400 0.297 0.000 2.203 24 D HA -0.397 4.334 4.640 0.151 0.000 0.199 24 D C 1.115 177.503 176.300 0.146 0.000 0.997 24 D CA 3.320 57.432 54.000 0.187 0.000 0.863 24 D CB -0.070 40.827 40.800 0.161 0.000 0.928 24 D HN 0.253 8.752 8.370 0.323 0.065 0.458 25 Y N -2.948 117.330 120.300 -0.037 0.000 2.274 25 Y HA -0.283 4.243 4.550 -0.039 0.000 0.290 25 Y C 0.862 176.748 175.900 -0.023 0.000 1.145 25 Y CA 1.135 59.200 58.100 -0.057 0.000 1.203 25 Y CB -0.945 37.433 38.460 -0.136 0.000 0.984 25 Y HN -0.697 7.836 8.280 0.480 0.035 0.533 26 K N -1.679 118.228 120.400 -0.820 0.000 2.097 26 K HA -0.305 3.532 4.320 -0.805 0.000 0.205 26 K C 2.844 179.310 176.600 -0.222 0.000 1.050 26 K CA 2.488 58.375 56.287 -0.667 0.000 0.938 26 K CB -0.055 32.140 32.500 -0.508 0.000 0.718 26 K HN 0.245 7.980 8.250 -0.626 0.140 0.442 27 A N -2.435 120.331 122.820 -0.091 0.000 2.014 27 A HA -0.062 4.270 4.320 0.019 0.000 0.218 27 A C 0.697 178.271 177.584 -0.015 0.000 1.163 27 A CA 2.081 54.114 52.037 -0.007 0.000 0.652 27 A CB -0.179 18.841 19.000 0.035 0.000 0.808 27 A HN -0.681 7.309 8.150 -0.074 0.115 0.449 28 G N -4.901 103.882 108.800 -0.028 0.000 3.651 28 G HA2 0.310 4.266 3.960 -0.007 0.000 0.279 28 G HA3 0.310 4.275 3.960 0.009 0.000 0.279 28 G C -0.201 174.684 174.900 -0.025 0.000 1.024 28 G CA -0.618 44.475 45.100 -0.011 0.000 0.813 28 G HN -0.568 7.552 8.290 -0.045 0.143 0.518 29 L N -3.426 117.753 121.223 -0.074 0.000 2.261 29 L HA -0.110 4.204 4.340 -0.037 0.004 0.216 29 L C 0.138 176.985 176.870 -0.038 0.000 1.114 29 L CA 2.028 56.824 54.840 -0.072 0.000 0.777 29 L CB -0.644 41.325 42.059 -0.150 0.000 0.910 29 L HN -0.931 7.053 8.230 -0.112 0.178 0.440 30 E N -2.578 117.602 120.200 -0.034 0.000 3.432 30 E HA -0.065 4.277 4.350 -0.014 0.000 0.228 30 E C -1.486 175.103 176.600 -0.018 0.000 1.063 30 E CA -0.165 56.222 56.400 -0.022 0.000 1.389 30 E CB -0.474 29.210 29.700 -0.026 0.000 1.172 30 E HN -0.499 7.786 8.360 -0.038 0.053 0.383 31 K N -2.483 117.910 120.400 -0.012 0.000 3.162 31 K HA -0.410 3.910 4.320 -0.001 0.000 0.268 31 K C -0.470 176.126 176.600 -0.006 0.000 1.062 31 K CA 0.816 57.100 56.287 -0.005 0.000 0.769 31 K CB -2.152 30.347 32.500 -0.003 0.000 1.274 31 K HN 0.121 8.364 8.250 -0.011 0.000 0.478 32 K N -1.527 118.868 120.400 -0.010 0.000 2.400 32 K HA -0.121 4.191 4.320 -0.014 0.000 0.253 32 K C -0.308 176.302 176.600 0.017 0.000 1.076 32 K CA -0.158 56.126 56.287 -0.006 0.000 0.887 32 K CB 1.112 33.604 32.500 -0.014 0.000 1.168 32 K HN -0.574 7.667 8.250 -0.015 0.000 0.505 33 K N -0.528 119.895 120.400 0.038 0.000 2.472 33 K HA -0.173 4.171 4.320 0.039 0.000 0.280 33 K C -0.770 175.862 176.600 0.054 0.000 1.028 33 K CA 1.188 57.509 56.287 0.056 0.000 1.045 33 K CB -0.065 32.495 32.500 0.100 0.000 0.902 33 K HN 0.245 8.518 8.250 0.038 0.000 0.478 34 L N 2.088 123.333 121.223 0.036 0.000 2.804 34 L HA 0.251 4.610 4.340 0.032 0.000 0.294 34 L C 0.283 177.166 176.870 0.021 0.000 1.355 34 L CA -0.301 54.556 54.840 0.028 0.000 0.749 34 L CB 0.173 42.245 42.059 0.022 0.000 1.103 34 L HN 0.078 8.327 8.230 0.032 0.000 0.542 35 S N 2.106 117.819 115.700 0.022 0.000 2.526 35 S HA -0.011 4.467 4.470 0.013 0.000 0.247 35 S C -0.745 173.860 174.600 0.009 0.000 1.076 35 S CA 0.371 58.580 58.200 0.016 0.000 1.105 35 S CB -0.103 63.109 63.200 0.019 0.000 0.793 35 S HN 0.060 8.388 8.310 0.030 0.000 0.458 36 D N -0.207 120.196 120.400 0.005 0.000 2.983 36 D HA -0.197 4.439 4.640 -0.007 0.000 0.225 36 D C -1.396 174.898 176.300 -0.009 0.000 1.174 36 D CA 1.546 55.543 54.000 -0.004 0.000 0.831 36 D CB -0.537 40.259 40.800 -0.006 0.000 1.104 36 D HN 0.004 8.287 8.370 0.008 0.091 0.421 37 D N -3.639 116.758 120.400 -0.006 0.000 2.599 37 D HA 0.014 4.641 4.640 -0.022 0.000 0.249 37 D C -1.214 175.064 176.300 -0.038 0.000 1.313 37 D CA -0.465 53.525 54.000 -0.016 0.000 0.815 37 D CB 0.496 41.295 40.800 -0.001 0.000 1.077 37 D HN -0.385 7.941 8.370 0.003 0.046 0.492 38 D N 0.783 121.163 120.400 -0.034 0.000 2.455 38 D HA -0.064 4.528 4.640 -0.079 0.000 0.234 38 D C -1.119 175.111 176.300 -0.117 0.000 1.224 38 D CA 0.207 54.171 54.000 -0.061 0.000 0.999 38 D CB -0.584 40.215 40.800 -0.001 0.000 1.072 38 D HN 0.095 8.394 8.370 -0.018 0.059 0.514 39 E N 1.899 121.967 120.200 -0.220 0.000 2.174 39 E HA 0.355 4.756 4.350 -0.119 -0.123 0.282 39 E C -1.052 175.352 176.600 -0.327 0.000 0.992 39 E CA -1.209 55.064 56.400 -0.211 0.000 0.803 39 E CB 1.036 30.629 29.700 -0.177 0.000 1.090 39 E HN -0.451 7.748 8.360 -0.269 0.000 0.396 40 I N 3.219 123.693 120.570 -0.161 0.000 2.571 40 I HA 0.383 4.525 4.170 -0.237 -0.114 0.289 40 I C -2.184 173.904 176.117 -0.048 0.000 1.115 40 I CA -1.068 60.152 61.300 -0.134 0.000 1.045 40 I CB 4.251 42.225 38.000 -0.043 0.000 1.238 40 I HN 1.074 9.135 8.210 -0.058 0.114 0.424 41 A N 5.969 128.747 122.820 -0.070 0.000 2.276 41 A HA 0.445 4.727 4.320 -0.063 0.000 0.300 41 A C -1.675 175.870 177.584 -0.065 0.000 1.235 41 A CA -1.357 50.642 52.037 -0.063 0.000 0.867 41 A CB 1.303 20.265 19.000 -0.063 0.000 1.137 41 A HN 0.522 8.623 8.150 -0.080 0.000 0.527 42 I N 3.891 124.367 120.570 -0.157 0.000 2.389 42 I HA 0.318 4.526 4.170 -0.168 -0.138 0.288 42 I C -1.495 174.471 176.117 -0.251 0.000 0.999 42 I CA -0.800 60.346 61.300 -0.258 0.000 1.129 42 I CB 1.761 39.430 38.000 -0.552 0.000 1.288 42 I HN -0.464 7.659 8.210 -0.146 0.000 0.444 43 I N 7.533 127.921 120.570 -0.304 0.000 2.466 43 I HA 0.533 4.724 4.170 -0.232 -0.160 0.289 43 I C -1.187 174.628 176.117 -0.504 0.000 1.026 43 I CA -1.216 59.888 61.300 -0.327 0.000 1.078 43 I CB 3.095 40.983 38.000 -0.187 0.000 1.249 43 I HN -0.088 7.917 8.210 -0.342 0.000 0.429 44 S N 6.032 121.539 115.700 -0.321 0.000 2.433 44 S HA 0.422 4.685 4.470 -0.345 0.000 0.310 44 S C -0.979 173.507 174.600 -0.189 0.000 1.097 44 S CA -1.143 56.891 58.200 -0.278 0.000 1.103 44 S CB 0.649 63.715 63.200 -0.222 0.000 0.992 44 S HN 0.521 8.687 8.310 -0.240 0.000 0.469 45 I N -0.921 119.557 120.570 -0.154 0.000 3.264 45 I HA 0.682 4.794 4.170 -0.096 0.000 0.309 45 I C -0.231 175.843 176.117 -0.072 0.000 1.099 45 I CA -2.363 58.884 61.300 -0.088 0.000 0.989 45 I CB 3.547 41.527 38.000 -0.033 0.000 1.250 45 I HN -0.382 7.725 8.210 -0.172 0.000 0.478 46 K N 0.527 120.888 120.400 -0.065 0.000 2.408 46 K HA -0.017 4.261 4.320 -0.071 0.000 0.231 46 K C 0.112 176.693 176.600 -0.032 0.000 1.261 46 K CA 0.247 56.496 56.287 -0.063 0.000 1.193 46 K CB -2.728 29.722 32.500 -0.083 0.000 1.431 46 K HN 0.494 8.704 8.250 -0.067 0.000 0.243 47 G N 2.072 110.858 108.800 -0.025 0.000 4.420 47 G HA2 0.237 4.202 3.960 0.009 0.000 0.299 47 G HA3 0.237 4.206 3.960 0.016 0.000 0.299 47 G C -0.939 173.956 174.900 -0.009 0.000 1.343 47 G CA -0.398 44.702 45.100 -0.001 0.000 1.272 47 G HN 0.399 8.601 8.290 -0.041 0.063 0.610 48 T N -0.683 113.861 114.554 -0.017 0.000 4.131 48 T HA -0.393 3.946 4.350 -0.019 0.000 0.347 48 T C -0.050 174.635 174.700 -0.025 0.000 0.755 48 T CA 0.764 62.854 62.100 -0.017 0.000 1.936 48 T CB -1.252 67.612 68.868 -0.006 0.000 1.861 48 T HN -0.596 7.561 8.240 -0.021 0.070 0.863 49 Q N -2.452 117.325 119.800 -0.038 0.000 2.440 49 Q HA -0.378 3.925 4.340 -0.061 0.000 0.325 49 Q C -1.581 174.385 176.000 -0.057 0.000 1.454 49 Q CA 1.234 57.007 55.803 -0.050 0.000 0.828 49 Q CB -0.654 28.061 28.738 -0.040 0.000 1.104 49 Q HN 0.278 8.522 8.270 -0.042 0.000 0.358 50 S N -1.807 113.851 115.700 -0.070 0.000 2.724 50 S HA 0.273 4.681 4.470 -0.104 0.000 0.278 50 S C -2.228 172.301 174.600 -0.117 0.000 1.190 50 S CA -0.439 57.712 58.200 -0.082 0.000 0.860 50 S CB 2.775 65.954 63.200 -0.035 0.000 1.206 50 S HN 0.241 8.508 8.310 -0.072 0.000 0.507 51 N N -1.937 116.687 118.700 -0.127 0.000 3.277 51 N HA 0.124 4.731 4.740 -0.222 0.000 0.278 51 N C -2.171 173.283 175.510 -0.092 0.000 1.544 51 N CA -0.058 52.871 53.050 -0.202 0.000 0.869 51 N CB 2.092 40.395 38.487 -0.308 0.000 1.584 51 N HN 0.158 8.481 8.380 -0.094 0.000 0.564 52 H N -4.905 114.144 119.070 -0.034 0.000 2.985 52 H HA 0.460 5.037 4.556 0.036 0.000 0.360 52 H C -2.063 173.273 175.328 0.012 0.000 1.221 52 H CA -0.658 55.401 56.048 0.019 0.000 1.121 52 H CB 2.676 32.477 29.762 0.064 0.000 1.854 52 H HN 0.113 8.014 8.280 -0.633 0.000 0.551 53 V N -3.018 117.052 119.914 0.259 0.000 3.096 53 V HA 0.750 5.047 4.120 0.107 -0.113 0.319 53 V C -1.527 174.689 176.094 0.203 0.000 1.103 53 V CA -2.918 59.491 62.300 0.181 0.000 1.016 53 V CB 2.829 34.753 31.823 0.169 0.000 1.090 53 V HN 0.273 8.622 8.190 0.265 0.000 0.449 54 L N 0.946 122.256 121.223 0.145 0.000 2.661 54 L HA 0.311 4.737 4.340 0.143 0.000 0.263 54 L C -2.416 174.510 176.870 0.094 0.000 0.956 54 L CA -0.049 54.868 54.840 0.129 0.000 0.918 54 L CB 3.285 45.420 42.059 0.127 0.000 1.280 54 L HN 0.078 8.369 8.230 0.102 0.000 0.416 55 F N 6.248 126.189 119.950 -0.015 0.000 2.495 55 F HA -0.119 4.393 4.527 -0.025 0.000 0.365 55 F C -1.249 174.483 175.800 -0.115 0.000 1.090 55 F CA 0.825 58.800 58.000 -0.042 0.000 1.235 55 F CB 0.821 39.802 39.000 -0.033 0.000 1.119 55 F HN 0.186 8.647 8.300 0.268 0.000 0.562 56 L N 6.467 127.418 121.223 -0.454 0.000 2.346 56 L HA 0.298 4.421 4.340 -0.362 0.000 0.276 56 L C -1.101 175.606 176.870 -0.272 0.000 1.006 56 L CA -0.723 53.919 54.840 -0.330 0.000 0.817 56 L CB 2.835 44.749 42.059 -0.241 0.000 1.272 56 L HN -0.206 7.519 8.230 -0.842 0.000 0.421 57 S N 2.483 118.135 115.700 -0.080 0.000 2.475 57 S HA 0.043 4.551 4.470 0.063 0.000 0.224 57 S C -0.379 174.250 174.600 0.048 0.000 1.042 57 S CA 1.203 59.435 58.200 0.054 0.000 0.935 57 S CB 0.831 64.122 63.200 0.152 0.000 0.801 57 S HN 0.322 8.539 8.310 -0.155 0.000 0.509 58 S N -2.460 113.284 115.700 0.073 0.000 2.550 58 S HA 0.082 4.599 4.470 0.078 0.000 0.274 58 S C -1.665 173.028 174.600 0.155 0.000 1.110 58 S CA 0.294 58.553 58.200 0.099 0.000 1.013 58 S CB 0.642 63.895 63.200 0.088 0.000 1.152 58 S HN -0.710 7.640 8.310 0.067 0.000 0.450 59 Y N 6.115 126.427 120.300 0.019 0.000 2.483 59 Y HA -0.045 4.545 4.550 0.066 0.000 0.258 59 Y C -0.726 175.191 175.900 0.028 0.000 1.083 59 Y CA 0.420 58.540 58.100 0.033 0.000 1.283 59 Y CB 1.829 40.294 38.460 0.009 0.000 1.178 59 Y HN 0.209 8.610 8.280 0.202 0.000 0.515 60 N N 0.628 119.383 118.700 0.091 0.000 2.400 60 N HA -0.119 4.631 4.740 0.017 0.000 0.267 60 N C -0.437 175.048 175.510 -0.042 0.000 1.208 60 N CA 1.146 54.210 53.050 0.024 0.000 0.951 60 N CB -0.639 37.884 38.487 0.060 0.000 1.227 60 N HN -0.272 8.193 8.380 0.142 0.000 0.488 61 S N 2.626 118.262 115.700 -0.107 0.000 6.434 61 S HA 0.023 4.463 4.470 -0.048 0.000 0.095 61 S C -1.674 172.868 174.600 -0.096 0.000 1.248 61 S CA 0.702 58.851 58.200 -0.085 0.000 1.312 61 S CB 0.880 64.030 63.200 -0.083 0.000 1.909 61 S HN 0.273 8.485 8.310 -0.163 0.000 0.583 62 V N 1.139 120.969 119.914 -0.140 0.000 3.258 62 V HA 0.207 4.271 4.120 -0.094 0.000 0.298 62 V C -1.013 174.997 176.094 -0.140 0.000 1.489 62 V CA -0.965 61.269 62.300 -0.111 0.000 1.062 62 V CB 2.013 33.796 31.823 -0.066 0.000 1.116 62 V HN -0.490 7.589 8.190 -0.185 0.000 0.464 63 D N 2.246 122.594 120.400 -0.087 0.000 2.254 63 D HA -0.399 4.200 4.640 -0.068 0.000 0.201 63 D C 0.936 177.192 176.300 -0.073 0.000 0.998 63 D CA 3.501 57.460 54.000 -0.067 0.000 0.885 63 D CB 0.220 41.002 40.800 -0.031 0.000 0.915 63 D HN 0.334 8.667 8.370 -0.062 0.000 0.460 64 E N -1.601 118.553 120.200 -0.077 0.000 2.208 64 E HA -0.243 4.081 4.350 -0.044 0.000 0.202 64 E C 1.191 177.751 176.600 -0.066 0.000 1.014 64 E CA 2.700 59.061 56.400 -0.064 0.000 0.819 64 E CB -0.324 29.338 29.700 -0.064 0.000 0.735 64 E HN 0.247 8.510 8.360 -0.077 0.051 0.469 65 I N -10.729 109.765 120.570 -0.128 0.000 4.139 65 I HA 0.391 4.571 4.170 0.017 0.000 0.320 65 I C 1.037 177.143 176.117 -0.019 0.000 1.290 65 I CA -0.301 60.943 61.300 -0.093 0.000 1.253 65 I CB 0.423 38.292 38.000 -0.218 0.000 1.122 65 I HN -0.099 7.962 8.210 -0.194 0.032 0.421 66 R N 3.253 123.693 120.500 -0.100 0.000 2.080 66 R HA -0.320 4.189 4.340 0.282 0.000 0.236 66 R C 2.157 178.529 176.300 0.120 0.000 1.137 66 R CA 4.160 60.309 56.100 0.081 0.000 0.943 66 R CB -0.110 30.206 30.300 0.026 0.000 0.846 66 R HN -0.591 7.455 8.270 -0.177 0.117 0.431 67 K N -1.986 118.449 120.400 0.059 0.000 2.167 67 K HA -0.222 4.133 4.320 0.058 0.000 0.203 67 K C 1.978 178.617 176.600 0.066 0.000 1.052 67 K CA 3.234 59.553 56.287 0.054 0.000 0.956 67 K CB -0.204 32.312 32.500 0.028 0.000 0.735 67 K HN -0.400 7.864 8.250 0.024 0.000 0.451 68 E N -0.050 120.194 120.200 0.074 0.000 2.110 68 E HA -0.250 4.138 4.350 0.065 0.000 0.193 68 E C 2.391 179.073 176.600 0.137 0.000 0.988 68 E CA 2.870 59.323 56.400 0.089 0.000 0.804 68 E CB -0.238 29.506 29.700 0.074 0.000 0.745 68 E HN -0.239 8.081 8.360 0.059 0.076 0.458 69 L N -0.834 120.504 121.223 0.191 0.000 2.131 69 L HA -0.246 4.205 4.340 0.186 0.000 0.206 69 L C 1.582 178.517 176.870 0.108 0.000 1.087 69 L CA 3.099 58.053 54.840 0.191 0.000 0.767 69 L CB 0.121 42.346 42.059 0.278 0.000 0.917 69 L HN 0.259 8.507 8.230 0.216 0.112 0.441 70 E N -1.162 119.097 120.200 0.098 0.000 2.085 70 E HA -0.427 3.948 4.350 0.041 0.000 0.194 70 E C 2.740 179.351 176.600 0.018 0.000 0.994 70 E CA 3.328 59.758 56.400 0.051 0.000 0.801 70 E CB -0.530 29.201 29.700 0.052 0.000 0.743 70 E HN -0.513 7.923 8.360 0.127 0.000 0.453 71 E N -1.988 118.226 120.200 0.023 0.000 2.046 71 E HA -0.256 4.081 4.350 -0.023 0.000 0.190 71 E C 1.922 178.480 176.600 -0.071 0.000 0.982 71 E CA 2.365 58.759 56.400 -0.009 0.000 0.800 71 E CB -0.065 29.647 29.700 0.019 0.000 0.756 71 E HN -0.504 7.880 8.360 0.047 0.004 0.449 72 A N -2.122 120.694 122.820 -0.007 0.000 2.076 72 A HA -0.232 4.092 4.320 0.008 0.000 0.220 72 A C 1.875 179.338 177.584 -0.202 0.000 1.160 72 A CA 2.414 54.442 52.037 -0.015 0.000 0.653 72 A CB -0.558 18.539 19.000 0.162 0.000 0.801 72 A HN -0.513 7.669 8.150 0.052 0.000 0.455 73 G N -4.403 104.349 108.800 -0.079 0.000 2.426 73 G HA2 -0.070 3.990 3.960 0.167 0.000 0.214 73 G HA3 -0.070 3.895 3.960 0.008 0.000 0.214 73 G C -0.913 173.939 174.900 -0.079 0.000 1.156 73 G CA 0.022 45.119 45.100 -0.005 0.000 0.802 73 G HN -0.305 7.809 8.290 -0.035 0.154 0.534 74 A N 0.157 122.894 122.820 -0.139 0.000 3.200 74 A HA 0.170 4.410 4.320 -0.132 0.000 0.274 74 A C -1.393 176.133 177.584 -0.096 0.000 1.220 74 A CA -0.326 51.644 52.037 -0.112 0.000 0.904 74 A CB 0.118 19.088 19.000 -0.051 0.000 1.415 74 A HN -0.807 7.174 8.150 -0.126 0.094 0.630 75 K N 0.463 120.777 120.400 -0.142 0.000 2.632 75 K HA 0.319 4.619 4.320 -0.032 0.000 0.267 75 K C -0.771 175.822 176.600 -0.012 0.000 1.028 75 K CA -1.045 55.209 56.287 -0.055 0.000 1.045 75 K CB 0.837 33.317 32.500 -0.034 0.000 1.400 75 K HN -0.328 7.753 8.250 -0.280 0.000 0.522 76 I N -1.201 119.379 120.570 0.016 0.000 2.494 76 I HA -0.100 4.085 4.170 0.025 0.000 0.250 76 I C 0.485 176.630 176.117 0.047 0.000 1.112 76 I CA 1.409 62.726 61.300 0.029 0.000 1.438 76 I CB 0.268 38.283 38.000 0.026 0.000 1.111 76 I HN 0.111 8.332 8.210 0.017 0.000 0.431 77 N N -2.477 116.259 118.700 0.061 0.000 2.297 77 N HA -0.140 4.634 4.740 0.056 0.000 0.204 77 N C -0.407 175.184 175.510 0.135 0.000 1.036 77 N CA 0.767 53.861 53.050 0.073 0.000 0.991 77 N CB 0.265 38.785 38.487 0.056 0.000 1.198 77 N HN -0.102 8.311 8.380 0.056 0.000 0.515 78 H N -0.951 118.113 119.070 -0.011 0.000 2.881 78 H HA -0.288 4.250 4.556 -0.032 0.000 0.307 78 H C -1.032 174.277 175.328 -0.032 0.000 1.064 78 H CA 0.765 56.795 56.048 -0.030 0.000 1.094 78 H CB 0.102 29.838 29.762 -0.043 0.000 1.048 78 H HN 0.002 8.375 8.280 0.155 0.000 0.783 79 T N -2.420 111.905 114.554 -0.383 0.000 4.146 79 T HA -0.283 3.874 4.350 -0.321 0.000 0.336 79 T C -0.128 174.492 174.700 -0.134 0.000 0.762 79 T CA 1.746 63.705 62.100 -0.235 0.000 1.914 79 T CB -0.815 68.002 68.868 -0.086 0.000 1.897 79 T HN 0.436 8.040 8.240 -1.059 0.000 0.862 80 T N 0.551 115.023 114.554 -0.135 0.000 3.023 80 T HA -0.088 4.232 4.350 -0.051 0.000 0.249 80 T C 0.700 175.359 174.700 -0.068 0.000 1.050 80 T CA 0.139 62.197 62.100 -0.070 0.000 1.088 80 T CB 0.608 69.453 68.868 -0.038 0.000 0.946 80 T HN -0.183 7.913 8.240 -0.197 0.026 0.480 81 L N -4.379 116.786 121.223 -0.097 0.000 5.044 81 L HA -0.335 3.955 4.340 -0.082 0.000 0.412 81 L C -0.151 176.697 176.870 -0.036 0.000 0.971 81 L CA 1.295 56.095 54.840 -0.068 0.000 1.411 81 L CB -0.833 41.196 42.059 -0.050 0.000 1.884 81 L HN -0.217 7.923 8.230 -0.149 0.000 0.631 82 K N 0.060 120.441 120.400 -0.030 0.000 1.995 82 K HA -0.107 4.207 4.320 -0.010 0.000 0.207 82 K C 1.600 178.200 176.600 -0.001 0.000 1.041 82 K CA 2.786 59.066 56.287 -0.012 0.000 0.942 82 K CB -0.311 32.183 32.500 -0.009 0.000 0.731 82 K HN -0.133 8.005 8.250 -0.040 0.087 0.439 83 I N -3.565 117.008 120.570 0.004 0.000 2.399 83 I HA -0.376 3.799 4.170 0.009 0.000 0.254 83 I C 1.435 177.584 176.117 0.053 0.000 1.146 83 I CA 3.014 64.328 61.300 0.024 0.000 1.412 83 I CB -0.744 37.284 38.000 0.047 0.000 1.076 83 I HN -0.327 7.882 8.210 -0.002 0.000 0.432 84 L N -1.221 120.026 121.223 0.040 0.000 2.093 84 L HA -0.348 4.068 4.340 0.127 0.000 0.208 84 L C 1.991 178.905 176.870 0.072 0.000 1.085 84 L CA 3.411 58.291 54.840 0.067 0.000 0.755 84 L CB -0.660 41.405 42.059 0.011 0.000 0.904 84 L HN -0.261 7.942 8.230 0.003 0.029 0.435 85 E N -0.532 119.689 120.200 0.035 0.000 2.204 85 E HA -0.240 4.127 4.350 0.027 0.000 0.194 85 E C 2.151 178.775 176.600 0.040 0.000 0.989 85 E CA 2.804 59.220 56.400 0.028 0.000 0.824 85 E CB -0.635 29.070 29.700 0.009 0.000 0.756 85 E HN -0.241 8.019 8.360 0.018 0.111 0.477 86 G N -1.979 106.844 108.800 0.037 0.000 2.464 86 G HA2 -0.226 3.741 3.960 0.012 0.000 0.217 86 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.217 86 G C 0.400 175.331 174.900 0.051 0.000 1.138 86 G CA 0.882 45.992 45.100 0.016 0.000 0.793 86 G HN -0.319 7.861 8.290 0.033 0.130 0.539 87 H N 0.494 119.591 119.070 0.045 0.000 2.361 87 H HA 0.254 4.851 4.556 0.068 0.000 0.308 87 H C 0.031 175.407 175.328 0.080 0.000 1.053 87 H CA 0.620 56.710 56.048 0.070 0.000 1.377 87 H CB 1.044 30.860 29.762 0.089 0.000 1.434 87 H HN -0.905 7.348 8.280 0.176 0.133 0.548 88 L N 0.000 121.345 121.223 0.203 0.000 2.949 88 L HA 0.000 4.405 4.340 0.108 0.000 0.249 88 L CA 0.000 54.899 54.840 0.099 0.000 0.813 88 L CB 0.000 42.089 42.059 0.049 0.000 0.961 88 L HN 0.000 8.240 8.230 0.200 0.110 0.502