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 1iqs_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 4.138 4.340 -0.337 0.000 0.249 1 L C 0.000 176.249 176.870 -1.036 0.000 1.165 1 L CA 0.000 54.488 54.840 -0.587 0.000 0.813 1 L CB 0.000 41.659 42.059 -0.666 0.000 0.961 2 F N -0.778 119.171 119.950 -0.002 0.000 3.090 2 F HA 0.240 4.766 4.527 -0.001 0.000 0.324 2 F C -0.528 175.271 175.800 -0.001 0.000 1.189 2 F CA -1.027 56.972 58.000 -0.001 0.000 0.907 2 F CB 0.839 39.838 39.000 -0.002 0.000 1.445 2 F HN -0.507 7.759 8.300 -0.057 0.000 0.500 3 I N 2.214 122.927 120.570 0.238 0.000 2.278 3 I HA 0.002 4.226 4.170 0.090 0.000 0.300 3 I C -1.067 175.105 176.117 0.091 0.000 1.174 3 I CA -0.772 60.599 61.300 0.118 0.000 1.347 3 I CB -1.275 36.777 38.000 0.087 0.000 1.473 3 I HN 0.137 8.526 8.210 0.298 0.000 0.595 4 A N 9.064 131.929 122.820 0.075 0.000 2.569 4 A HA -0.115 4.241 4.320 0.061 0.000 0.288 4 A C -0.391 177.206 177.584 0.022 0.000 1.326 4 A CA 0.676 52.742 52.037 0.048 0.000 0.978 4 A CB -0.750 18.270 19.000 0.032 0.000 1.054 4 A HN 0.182 8.374 8.150 0.072 0.000 0.558 5 T N 2.534 117.099 114.554 0.018 0.000 2.727 5 T HA 0.222 4.717 4.350 -0.001 -0.146 0.298 5 T C -0.656 174.033 174.700 -0.018 0.000 0.942 5 T CA -1.122 60.978 62.100 0.001 0.000 0.997 5 T CB 0.638 69.508 68.868 0.004 0.000 0.917 5 T HN -0.309 7.946 8.240 0.025 0.000 0.487 6 L N 6.790 127.991 121.223 -0.037 0.000 2.322 6 L HA 0.278 4.590 4.340 -0.047 0.000 0.279 6 L C -1.494 175.330 176.870 -0.077 0.000 1.036 6 L CA -0.855 53.952 54.840 -0.055 0.000 0.807 6 L CB 2.439 44.460 42.059 -0.063 0.000 1.226 6 L HN -0.122 8.084 8.230 -0.041 0.000 0.433 7 K N 2.828 123.172 120.400 -0.093 0.000 2.664 7 K HA 0.356 4.739 4.320 -0.132 -0.142 0.234 7 K C -0.800 175.689 176.600 -0.186 0.000 0.980 7 K CA -0.749 55.462 56.287 -0.125 0.000 0.996 7 K CB 1.504 33.948 32.500 -0.093 0.000 1.190 7 K HN 0.247 8.447 8.250 -0.084 0.000 0.479 8 G N 2.828 111.454 108.800 -0.291 0.000 2.322 8 G HA2 0.383 4.165 3.960 -0.297 0.000 0.309 8 G HA3 0.383 4.019 3.960 -0.540 0.000 0.309 8 G C -1.864 172.642 174.900 -0.656 0.000 1.121 8 G CA -0.723 44.110 45.100 -0.446 0.000 0.886 8 G HN 0.081 8.200 8.290 -0.285 0.000 0.447 9 I N 4.065 124.368 120.570 -0.444 0.000 2.371 9 I HA -0.044 3.921 4.170 -0.343 0.000 0.290 9 I C -0.863 175.104 176.117 -0.250 0.000 1.028 9 I CA 0.235 61.335 61.300 -0.333 0.000 1.345 9 I CB 0.665 38.565 38.000 -0.166 0.000 1.407 9 I HN 0.329 8.358 8.210 -0.302 0.000 0.501 10 F N 7.886 127.826 119.950 -0.016 0.000 2.366 10 F HA 0.395 4.930 4.527 0.014 0.000 0.366 10 F C -1.244 174.556 175.800 0.000 0.000 1.096 10 F CA -3.035 54.971 58.000 0.010 0.000 1.060 10 F CB 1.060 40.086 39.000 0.043 0.000 1.282 10 F HN 0.515 8.756 8.300 -0.098 0.000 0.450 11 T N 2.873 117.539 114.554 0.187 0.000 2.779 11 T HA 0.441 4.839 4.350 0.081 0.000 0.280 11 T C -0.585 174.164 174.700 0.082 0.000 0.987 11 T CA -1.053 61.104 62.100 0.094 0.000 0.966 11 T CB 1.859 70.754 68.868 0.046 0.000 0.933 11 T HN 0.116 8.478 8.240 0.204 0.000 0.442 12 L N 2.086 123.348 121.223 0.065 0.000 7.036 12 L HA -0.487 3.935 4.340 0.051 -0.052 0.055 12 L C 1.549 178.445 176.870 0.044 0.000 1.497 12 L CA 1.630 56.500 54.840 0.050 0.000 1.662 12 L CB -2.291 39.789 42.059 0.035 0.000 2.723 12 L HN 1.113 9.290 8.230 0.063 0.091 1.084 13 K N -0.173 120.244 120.400 0.028 0.000 2.296 13 K HA -0.140 4.183 4.320 0.006 0.000 0.200 13 K C 0.961 177.572 176.600 0.018 0.000 1.048 13 K CA 1.899 58.195 56.287 0.015 0.000 0.966 13 K CB -0.560 31.947 32.500 0.011 0.000 0.754 13 K HN 0.160 8.426 8.250 0.026 0.000 0.466 14 D N -1.166 119.251 120.400 0.029 0.000 2.352 14 D HA -0.035 4.617 4.640 0.021 0.000 0.232 14 D C 0.319 176.658 176.300 0.065 0.000 1.055 14 D CA -0.512 53.507 54.000 0.031 0.000 0.891 14 D CB -0.679 40.134 40.800 0.022 0.000 0.897 14 D HN -0.107 8.247 8.370 0.030 0.034 0.529 15 L N -4.767 116.510 121.223 0.091 0.000 2.129 15 L HA -0.048 4.487 4.340 0.251 -0.045 0.212 15 L C -1.140 175.899 176.870 0.282 0.000 1.087 15 L CA 2.771 57.744 54.840 0.221 0.000 0.757 15 L CB -2.820 39.364 42.059 0.209 0.000 0.896 15 L HN -0.890 7.275 8.230 0.061 0.102 0.434 16 P HA -0.070 4.463 4.420 0.189 0.000 0.237 16 P C -1.286 176.089 177.300 0.124 0.000 1.701 16 P CA -0.075 63.101 63.100 0.127 0.000 0.955 16 P CB -2.322 29.416 31.700 0.063 0.000 1.937 17 E N -1.915 118.378 120.200 0.156 0.000 2.253 17 E HA -0.480 3.879 4.350 0.014 0.000 0.202 17 E C 0.979 177.583 176.600 0.007 0.000 1.014 17 E CA 2.102 58.537 56.400 0.059 0.000 0.823 17 E CB -0.701 29.035 29.700 0.061 0.000 0.736 17 E HN 0.188 8.610 8.360 0.257 0.092 0.478 18 E N -1.163 119.090 120.200 0.089 0.000 2.008 18 E HA -0.164 4.230 4.350 0.073 0.000 0.191 18 E C 0.442 177.080 176.600 0.064 0.000 0.986 18 E CA 1.955 58.425 56.400 0.116 0.000 0.807 18 E CB 0.467 30.297 29.700 0.217 0.000 0.766 18 E HN 0.396 8.809 8.360 0.166 0.046 0.450 19 F N -4.756 115.241 119.950 0.077 0.000 1.896 19 F HA -0.068 4.487 4.527 0.046 0.000 0.233 19 F C -1.761 174.068 175.800 0.048 0.000 1.283 19 F CA 0.736 58.769 58.000 0.055 0.000 1.187 19 F CB 1.056 40.085 39.000 0.048 0.000 2.094 19 F HN -0.713 7.723 8.300 0.226 0.000 0.104 20 R N 1.310 121.995 120.500 0.307 0.000 2.459 20 R HA 0.315 4.735 4.340 0.133 0.000 0.281 20 R C -2.302 174.066 176.300 0.113 0.000 1.050 20 R CA -1.862 54.333 56.100 0.157 0.000 1.055 20 R CB -0.351 30.010 30.300 0.101 0.000 1.045 20 R HN 0.010 8.498 8.270 0.365 0.000 0.495 21 P HA 0.074 4.464 4.420 -0.050 0.000 0.276 21 P C -1.539 175.770 177.300 0.016 0.000 1.230 21 P CA -0.275 62.820 63.100 -0.009 0.000 0.776 21 P CB 0.601 32.279 31.700 -0.037 0.000 0.888 22 F N 4.084 123.962 119.950 -0.120 0.000 2.582 22 F HA 0.050 4.576 4.527 -0.001 0.000 0.290 22 F C 0.286 176.140 175.800 0.090 0.000 1.115 22 F CA 0.989 58.971 58.000 -0.030 0.000 1.445 22 F CB 0.808 39.799 39.000 -0.015 0.000 1.126 22 F HN 0.220 8.507 8.300 -0.022 0.000 0.574 23 V N -4.959 115.048 119.914 0.155 0.000 3.307 23 V HA 0.167 4.572 4.120 0.475 0.000 0.253 23 V C 0.946 177.024 176.094 -0.027 0.000 1.149 23 V CA 1.323 63.711 62.300 0.146 0.000 1.112 23 V CB 0.303 32.093 31.823 -0.055 0.000 0.777 23 V HN -0.572 7.565 8.190 -0.087 0.000 0.464 24 D N 0.631 121.015 120.400 -0.028 0.000 2.244 24 D HA -0.422 4.171 4.640 -0.079 0.000 0.197 24 D C 0.854 177.122 176.300 -0.054 0.000 1.006 24 D CA 3.532 57.502 54.000 -0.049 0.000 0.888 24 D CB -0.166 40.619 40.800 -0.025 0.000 0.912 24 D HN 0.472 8.817 8.370 -0.042 0.000 0.452 25 Y N -3.440 116.807 120.300 -0.088 0.000 2.165 25 Y HA -0.351 4.152 4.550 -0.079 0.000 0.286 25 Y C 1.215 177.074 175.900 -0.069 0.000 1.155 25 Y CA 1.635 59.685 58.100 -0.083 0.000 1.164 25 Y CB -0.626 37.773 38.460 -0.101 0.000 0.978 25 Y HN -0.690 7.716 8.280 0.277 0.040 0.513 26 K N -0.573 119.080 120.400 -1.244 0.000 2.209 26 K HA -0.369 3.413 4.320 -0.897 0.000 0.204 26 K C 1.092 177.428 176.600 -0.439 0.000 1.048 26 K CA 2.503 58.219 56.287 -0.952 0.000 0.940 26 K CB -0.321 31.629 32.500 -0.916 0.000 0.729 26 K HN 0.461 7.729 8.250 -1.449 0.113 0.451 27 A N -4.797 117.839 122.820 -0.307 0.000 2.067 27 A HA 0.054 4.265 4.320 -0.182 0.000 0.217 27 A C 0.490 178.002 177.584 -0.119 0.000 1.156 27 A CA 1.562 53.495 52.037 -0.173 0.000 0.683 27 A CB 0.358 19.297 19.000 -0.103 0.000 0.808 27 A HN -0.752 7.068 8.150 -0.317 0.140 0.455 28 G N -4.290 104.443 108.800 -0.112 0.000 3.596 28 G HA2 0.246 4.173 3.960 -0.054 0.000 0.274 28 G HA3 0.246 4.182 3.960 -0.039 0.000 0.274 28 G C 0.582 175.454 174.900 -0.047 0.000 1.007 28 G CA -0.074 44.989 45.100 -0.060 0.000 0.825 28 G HN -0.476 7.559 8.290 -0.146 0.168 0.508 29 L N -3.342 117.834 121.223 -0.078 0.000 2.549 29 L HA -0.050 4.300 4.340 0.017 0.000 0.229 29 L C -0.496 176.354 176.870 -0.033 0.000 1.158 29 L CA 2.154 56.974 54.840 -0.033 0.000 0.842 29 L CB -0.010 42.015 42.059 -0.057 0.000 0.952 29 L HN -0.454 7.519 8.230 -0.144 0.170 0.452 30 E N -1.163 119.009 120.200 -0.047 0.000 3.432 30 E HA -0.048 4.287 4.350 -0.025 0.000 0.228 30 E C -1.270 175.308 176.600 -0.037 0.000 1.063 30 E CA -0.172 56.207 56.400 -0.036 0.000 1.389 30 E CB -0.770 28.906 29.700 -0.039 0.000 1.172 30 E HN -0.462 7.777 8.360 -0.060 0.085 0.383 31 K N -2.343 118.037 120.400 -0.033 0.000 3.077 31 K HA -0.361 3.944 4.320 -0.026 0.000 0.264 31 K C -0.888 175.692 176.600 -0.033 0.000 1.008 31 K CA 1.317 57.587 56.287 -0.028 0.000 0.740 31 K CB -1.952 30.537 32.500 -0.019 0.000 1.273 31 K HN -0.019 8.212 8.250 -0.032 0.000 0.477 32 K N -1.212 119.157 120.400 -0.050 0.000 1.971 32 K HA -0.276 4.011 4.320 -0.054 0.000 0.221 32 K C 0.524 177.107 176.600 -0.029 0.000 1.050 32 K CA 2.218 58.471 56.287 -0.056 0.000 0.967 32 K CB 0.509 32.951 32.500 -0.097 0.000 0.733 32 K HN -0.095 8.108 8.250 -0.060 0.011 0.445 33 K N -6.045 114.341 120.400 -0.024 0.000 3.102 33 K HA 0.018 4.335 4.320 -0.005 0.000 0.359 33 K C -1.495 175.105 176.600 0.001 0.000 1.208 33 K CA -0.111 56.174 56.287 -0.004 0.000 0.955 33 K CB 1.377 33.883 32.500 0.011 0.000 1.311 33 K HN -0.460 7.768 8.250 -0.037 0.000 0.405 34 L N 1.971 123.197 121.223 0.005 0.000 2.599 34 L HA 0.251 4.596 4.340 0.008 0.000 0.241 34 L C -0.807 176.073 176.870 0.015 0.000 1.207 34 L CA -0.864 53.980 54.840 0.008 0.000 0.987 34 L CB -0.490 41.570 42.059 0.002 0.000 1.318 34 L HN 0.295 8.528 8.230 0.004 0.000 0.458 35 S N 1.369 117.084 115.700 0.025 0.000 2.687 35 S HA 0.105 4.587 4.470 0.020 0.000 0.283 35 S C 0.008 174.625 174.600 0.028 0.000 1.170 35 S CA -0.438 57.777 58.200 0.026 0.000 1.008 35 S CB 2.382 65.602 63.200 0.032 0.000 1.026 35 S HN -0.294 8.035 8.310 0.032 0.000 0.541 36 D N 1.481 121.894 120.400 0.023 0.000 2.325 36 D HA 0.096 4.750 4.640 0.024 0.000 0.234 36 D C -0.930 175.384 176.300 0.023 0.000 1.122 36 D CA 1.310 55.324 54.000 0.022 0.000 0.850 36 D CB 0.206 41.016 40.800 0.016 0.000 0.921 36 D HN 0.440 8.822 8.370 0.020 0.000 0.513 37 D N -2.782 117.634 120.400 0.027 0.000 2.422 37 D HA 0.026 4.676 4.640 0.016 0.000 0.218 37 D C 0.081 176.395 176.300 0.023 0.000 1.047 37 D CA -0.100 53.912 54.000 0.021 0.000 0.885 37 D CB 0.656 41.467 40.800 0.018 0.000 1.035 37 D HN -0.329 7.948 8.370 0.031 0.111 0.502 38 D N 0.942 121.372 120.400 0.050 0.000 2.730 38 D HA -0.201 4.499 4.640 0.100 0.000 0.225 38 D C -1.445 174.890 176.300 0.057 0.000 1.107 38 D CA 2.114 56.165 54.000 0.085 0.000 0.837 38 D CB 0.638 41.509 40.800 0.119 0.000 1.171 38 D HN -0.586 7.816 8.370 0.053 0.000 0.498 39 E N 3.069 123.276 120.200 0.012 0.000 2.274 39 E HA 0.765 5.299 4.350 0.055 -0.151 0.269 39 E C -1.302 175.312 176.600 0.022 0.000 0.891 39 E CA -1.101 55.298 56.400 -0.002 0.000 0.784 39 E CB 3.201 32.860 29.700 -0.069 0.000 1.225 39 E HN 0.182 8.515 8.360 -0.045 0.000 0.412 40 I N 1.980 122.647 120.570 0.162 0.000 2.934 40 I HA 0.355 4.651 4.170 0.209 0.000 0.306 40 I C -2.626 173.609 176.117 0.197 0.000 1.110 40 I CA -1.884 59.573 61.300 0.262 0.000 1.019 40 I CB 5.111 43.364 38.000 0.420 0.000 1.227 40 I HN 1.117 9.326 8.210 0.191 0.116 0.434 41 A N 2.001 124.906 122.820 0.141 0.000 2.442 41 A HA 0.688 5.032 4.320 -0.197 -0.142 0.284 41 A C -1.995 175.592 177.584 0.005 0.000 1.058 41 A CA -0.824 51.191 52.037 -0.037 0.000 0.738 41 A CB 3.135 22.081 19.000 -0.090 0.000 1.242 41 A HN -0.001 8.268 8.150 0.197 0.000 0.421 42 I N 4.616 125.117 120.570 -0.114 0.000 2.441 42 I HA 0.547 4.919 4.170 0.056 -0.167 0.295 42 I C -1.497 174.558 176.117 -0.104 0.000 0.994 42 I CA -1.288 59.996 61.300 -0.028 0.000 1.144 42 I CB 2.714 40.762 38.000 0.081 0.000 1.314 42 I HN -0.356 7.624 8.210 -0.384 0.000 0.445 43 I N 4.721 125.252 120.570 -0.065 0.000 2.534 43 I HA 0.640 4.922 4.170 -0.107 -0.176 0.288 43 I C -0.914 175.069 176.117 -0.223 0.000 1.077 43 I CA -1.314 59.932 61.300 -0.090 0.000 1.051 43 I CB 2.870 40.873 38.000 0.005 0.000 1.234 43 I HN -0.101 8.096 8.210 -0.022 0.000 0.425 44 S N 5.028 120.610 115.700 -0.198 0.000 2.681 44 S HA 0.420 4.611 4.470 -0.464 0.000 0.299 44 S C -0.953 173.568 174.600 -0.132 0.000 1.113 44 S CA -1.291 56.759 58.200 -0.251 0.000 1.013 44 S CB 2.391 65.490 63.200 -0.168 0.000 1.076 44 S HN 0.008 8.237 8.310 -0.135 0.000 0.534 45 I N -5.134 115.380 120.570 -0.095 0.000 2.850 45 I HA 0.288 4.457 4.170 -0.002 0.000 0.282 45 I C -0.871 175.256 176.117 0.015 0.000 1.629 45 I CA -0.294 61.005 61.300 -0.001 0.000 0.792 45 I CB 0.515 38.557 38.000 0.070 0.000 1.776 45 I HN 0.220 8.347 8.210 -0.137 0.000 0.578 46 K N 2.484 122.883 120.400 -0.001 0.000 2.938 46 K HA -0.352 3.967 4.320 -0.002 0.000 0.250 46 K C 0.194 176.806 176.600 0.020 0.000 0.939 46 K CA 1.102 57.394 56.287 0.008 0.000 0.694 46 K CB -1.014 31.496 32.500 0.017 0.000 1.267 46 K HN 0.703 8.944 8.250 -0.016 0.000 0.483 47 G N -1.031 107.783 108.800 0.022 0.000 3.090 47 G HA2 -0.029 3.972 3.960 0.067 0.000 0.259 47 G HA3 -0.029 3.982 3.960 0.084 0.000 0.259 47 G C -0.544 174.380 174.900 0.039 0.000 0.797 47 G CA -0.056 45.077 45.100 0.055 0.000 2.032 47 G HN 0.509 8.766 8.290 -0.004 0.031 0.614 48 T N 0.298 114.868 114.554 0.027 0.000 13.029 48 T HA -0.525 3.836 4.350 0.018 0.000 0.417 48 T C -0.073 174.635 174.700 0.012 0.000 1.457 48 T CA 2.339 64.452 62.100 0.021 0.000 2.388 48 T CB -1.035 67.850 68.868 0.028 0.000 2.799 48 T HN 0.647 8.825 8.240 0.025 0.077 0.661 49 Q N -0.079 119.726 119.800 0.009 0.000 3.702 49 Q HA 0.200 4.535 4.340 -0.008 0.000 0.133 49 Q C -1.973 174.022 176.000 -0.008 0.000 0.640 49 Q CA 0.047 55.849 55.803 -0.001 0.000 0.955 49 Q CB 1.339 30.080 28.738 0.005 0.000 1.519 49 Q HN -0.182 8.006 8.270 0.015 0.091 0.386 50 S N -1.009 114.677 115.700 -0.024 0.000 2.682 50 S HA 0.208 4.644 4.470 -0.056 0.000 0.280 50 S C -2.147 172.392 174.600 -0.102 0.000 1.207 50 S CA -0.279 57.896 58.200 -0.041 0.000 0.987 50 S CB 0.905 64.107 63.200 0.004 0.000 1.263 50 S HN -0.123 8.171 8.310 -0.026 0.000 0.494 51 N N -1.753 116.870 118.700 -0.128 0.000 3.449 51 N HA 0.052 4.439 4.740 -0.588 0.000 0.312 51 N C -1.669 173.698 175.510 -0.238 0.000 1.582 51 N CA -0.115 52.723 53.050 -0.353 0.000 0.850 51 N CB 1.499 39.819 38.487 -0.279 0.000 1.822 51 N HN -0.065 8.282 8.380 -0.055 0.000 0.577 52 H N -1.718 117.384 119.070 0.054 0.000 2.762 52 H HA 0.335 4.933 4.556 0.070 0.000 0.310 52 H C -1.260 174.114 175.328 0.078 0.000 1.004 52 H CA -1.194 54.897 56.048 0.070 0.000 1.267 52 H CB 0.857 30.672 29.762 0.087 0.000 1.437 52 H HN 0.274 8.220 8.280 -0.557 0.000 0.498 53 V N 5.549 125.571 119.914 0.180 0.000 2.408 53 V HA -0.019 4.209 4.120 0.180 0.000 0.267 53 V C -1.298 174.901 176.094 0.175 0.000 1.047 53 V CA -0.342 62.066 62.300 0.181 0.000 0.937 53 V CB 0.671 32.612 31.823 0.198 0.000 0.999 53 V HN 0.361 8.657 8.190 0.177 0.000 0.472 54 L N 8.698 130.031 121.223 0.183 0.000 2.322 54 L HA 0.345 4.782 4.340 0.162 0.000 0.269 54 L C -1.310 175.722 176.870 0.269 0.000 1.012 54 L CA -1.472 53.479 54.840 0.185 0.000 0.815 54 L CB 3.018 45.169 42.059 0.154 0.000 1.295 54 L HN -0.236 8.102 8.230 0.180 0.000 0.438 55 F N 2.404 122.392 119.950 0.063 0.000 2.332 55 F HA 0.206 4.773 4.527 0.067 0.000 0.368 55 F C -1.041 174.807 175.800 0.080 0.000 1.110 55 F CA -2.232 55.803 58.000 0.059 0.000 1.087 55 F CB 0.403 39.420 39.000 0.028 0.000 1.235 55 F HN 0.220 8.695 8.300 0.291 0.000 0.470 56 L N 9.339 130.432 121.223 -0.216 0.000 2.448 56 L HA -0.035 4.283 4.340 -0.037 0.000 0.278 56 L C -0.354 176.257 176.870 -0.432 0.000 1.201 56 L CA -0.081 54.641 54.840 -0.197 0.000 1.036 56 L CB -1.753 40.243 42.059 -0.105 0.000 1.325 56 L HN 0.116 8.287 8.230 -0.099 0.000 0.441 57 S N 3.884 119.365 115.700 -0.365 0.000 2.363 57 S HA -0.238 3.885 4.470 -0.578 0.000 0.218 57 S C 0.438 174.944 174.600 -0.158 0.000 1.035 57 S CA 2.580 60.586 58.200 -0.324 0.000 1.043 57 S CB 0.483 63.618 63.200 -0.108 0.000 0.986 57 S HN -0.293 7.900 8.310 -0.195 0.000 0.423 58 S N -0.689 114.981 115.700 -0.050 0.000 2.779 58 S HA 0.082 4.546 4.470 -0.010 0.000 0.293 58 S C -1.867 172.756 174.600 0.038 0.000 1.150 58 S CA 0.294 58.489 58.200 -0.009 0.000 1.057 58 S CB 0.948 64.136 63.200 -0.020 0.000 1.021 58 S HN -0.327 7.967 8.310 -0.027 0.000 0.485 59 Y N 7.651 127.915 120.300 -0.059 0.000 2.334 59 Y HA 0.124 4.650 4.550 -0.040 0.000 0.336 59 Y C -1.205 174.675 175.900 -0.033 0.000 0.960 59 Y CA -0.051 58.023 58.100 -0.044 0.000 1.164 59 Y CB 1.507 39.941 38.460 -0.044 0.000 1.155 59 Y HN 0.621 8.984 8.280 0.139 0.000 0.478 60 N N 5.414 124.007 118.700 -0.179 0.000 2.349 60 N HA -0.048 4.683 4.740 -0.015 0.000 0.216 60 N C -1.451 174.025 175.510 -0.057 0.000 1.025 60 N CA 0.749 53.746 53.050 -0.089 0.000 1.074 60 N CB 0.567 38.984 38.487 -0.117 0.000 1.323 60 N HN 0.500 8.634 8.380 -0.410 0.000 0.560 61 S N -3.013 112.603 115.700 -0.139 0.000 3.907 61 S HA 0.013 4.474 4.470 -0.016 0.000 0.094 61 S C -2.058 172.493 174.600 -0.081 0.000 0.860 61 S CA -0.170 57.995 58.200 -0.059 0.000 0.828 61 S CB 0.777 63.981 63.200 0.006 0.000 1.108 61 S HN -0.252 7.936 8.310 -0.204 0.000 0.715 62 V N -1.918 117.908 119.914 -0.146 0.000 2.760 62 V HA 0.309 4.389 4.120 -0.067 0.000 0.309 62 V C -0.675 175.356 176.094 -0.104 0.000 1.077 62 V CA -1.225 61.011 62.300 -0.106 0.000 0.910 62 V CB 3.072 34.830 31.823 -0.108 0.000 1.008 62 V HN -0.635 7.402 8.190 -0.256 0.000 0.424 63 D N 7.252 127.617 120.400 -0.058 0.000 2.218 63 D HA -0.531 4.096 4.640 -0.021 0.000 0.194 63 D C 1.650 177.915 176.300 -0.059 0.000 1.007 63 D CA 4.396 58.371 54.000 -0.041 0.000 0.879 63 D CB -0.027 40.756 40.800 -0.029 0.000 0.918 63 D HN 0.563 8.905 8.370 -0.046 0.000 0.449 64 E N -1.051 119.100 120.200 -0.081 0.000 2.108 64 E HA -0.377 3.930 4.350 -0.071 0.000 0.203 64 E C 2.470 179.001 176.600 -0.115 0.000 1.022 64 E CA 3.068 59.412 56.400 -0.092 0.000 0.823 64 E CB -0.216 29.422 29.700 -0.102 0.000 0.744 64 E HN 0.282 8.576 8.360 -0.079 0.019 0.456 65 I N -6.321 114.140 120.570 -0.181 0.000 2.480 65 I HA -0.101 3.972 4.170 -0.162 0.000 0.251 65 I C 1.472 177.577 176.117 -0.020 0.000 1.124 65 I CA 2.645 63.812 61.300 -0.222 0.000 1.444 65 I CB -0.323 37.253 38.000 -0.707 0.000 1.098 65 I HN 0.094 8.078 8.210 -0.212 0.098 0.428 66 R N 1.684 122.189 120.500 0.008 0.000 2.081 66 R HA -0.289 4.185 4.340 0.222 0.000 0.235 66 R C 2.017 178.353 176.300 0.060 0.000 1.131 66 R CA 3.720 59.883 56.100 0.104 0.000 0.960 66 R CB 0.036 30.377 30.300 0.068 0.000 0.856 66 R HN -0.521 7.628 8.270 -0.066 0.082 0.436 67 K N -1.722 118.687 120.400 0.016 0.000 2.026 67 K HA -0.357 3.972 4.320 0.016 0.000 0.208 67 K C 2.091 178.702 176.600 0.017 0.000 1.048 67 K CA 3.516 59.809 56.287 0.010 0.000 0.929 67 K CB -0.164 32.330 32.500 -0.010 0.000 0.713 67 K HN 0.407 8.534 8.250 -0.006 0.120 0.439 68 E N -0.680 119.519 120.200 -0.000 0.000 2.048 68 E HA -0.424 3.915 4.350 -0.017 0.000 0.202 68 E C 2.083 178.715 176.600 0.054 0.000 1.021 68 E CA 3.345 59.742 56.400 -0.007 0.000 0.825 68 E CB -0.108 29.548 29.700 -0.072 0.000 0.756 68 E HN -0.844 7.504 8.360 -0.020 0.000 0.454 69 L N -1.203 120.072 121.223 0.087 0.000 1.933 69 L HA -0.429 3.982 4.340 0.118 0.000 0.220 69 L C 2.201 179.126 176.870 0.092 0.000 1.078 69 L CA 3.331 58.235 54.840 0.106 0.000 0.773 69 L CB -0.102 42.025 42.059 0.114 0.000 0.890 69 L HN -0.598 7.692 8.230 0.098 0.000 0.434 70 E N -1.608 118.634 120.200 0.070 0.000 2.236 70 E HA -0.551 3.830 4.350 0.052 0.000 0.205 70 E C 2.451 179.087 176.600 0.059 0.000 1.028 70 E CA 3.183 59.616 56.400 0.054 0.000 0.827 70 E CB -0.335 29.386 29.700 0.035 0.000 0.735 70 E HN -0.526 7.876 8.360 0.071 0.000 0.470 71 E N -1.488 118.751 120.200 0.065 0.000 2.047 71 E HA -0.223 4.148 4.350 0.036 0.000 0.191 71 E C 1.992 178.655 176.600 0.105 0.000 0.987 71 E CA 2.473 58.911 56.400 0.065 0.000 0.799 71 E CB 0.070 29.808 29.700 0.064 0.000 0.752 71 E HN -0.300 7.951 8.360 0.064 0.147 0.449 72 A N -4.828 118.103 122.820 0.184 0.000 2.302 72 A HA 0.079 4.635 4.320 0.394 0.000 0.219 72 A C 0.239 177.966 177.584 0.237 0.000 1.243 72 A CA -0.045 52.172 52.037 0.299 0.000 0.856 72 A CB -0.593 18.563 19.000 0.260 0.000 0.893 72 A HN 0.068 8.215 8.150 0.156 0.097 0.491 73 G N -2.608 106.295 108.800 0.172 0.000 2.599 73 G HA2 0.030 4.165 3.960 0.291 0.000 0.210 73 G HA3 0.030 4.065 3.960 0.126 0.000 0.210 73 G C -0.872 174.130 174.900 0.169 0.000 1.177 73 G CA 0.579 45.793 45.100 0.190 0.000 0.835 73 G HN -0.754 7.391 8.290 0.126 0.220 0.575 74 A N -3.698 119.176 122.820 0.090 0.000 2.674 74 A HA 0.278 4.651 4.320 0.089 0.000 0.274 74 A C -0.956 176.640 177.584 0.019 0.000 1.065 74 A CA -0.374 51.701 52.037 0.062 0.000 0.978 74 A CB 0.655 19.684 19.000 0.048 0.000 1.242 74 A HN -0.637 7.555 8.150 0.071 0.000 0.583 75 K N -0.227 120.173 120.400 -0.000 0.000 2.727 75 K HA 0.249 4.557 4.320 -0.021 0.000 0.299 75 K C -0.384 176.161 176.600 -0.092 0.000 0.996 75 K CA -1.187 55.083 56.287 -0.030 0.000 1.212 75 K CB 1.564 34.056 32.500 -0.013 0.000 1.529 75 K HN -0.561 7.700 8.250 0.018 0.000 0.646 76 I N 1.254 121.762 120.570 -0.102 0.000 3.087 76 I HA -0.339 3.761 4.170 -0.117 0.000 0.318 76 I C -0.778 175.132 176.117 -0.345 0.000 1.209 76 I CA 0.828 62.033 61.300 -0.158 0.000 1.460 76 I CB 0.121 38.053 38.000 -0.115 0.000 1.306 76 I HN -0.011 8.160 8.210 -0.064 0.000 0.560 77 N N 4.605 123.122 118.700 -0.306 0.000 2.456 77 N HA 0.002 4.377 4.740 -0.609 0.000 0.288 77 N C -0.787 174.490 175.510 -0.388 0.000 1.059 77 N CA -0.821 51.986 53.050 -0.404 0.000 0.946 77 N CB 0.570 38.950 38.487 -0.179 0.000 1.150 77 N HN -0.141 8.127 8.380 -0.188 0.000 0.479 78 H N 0.597 119.633 119.070 -0.057 0.000 2.502 78 H HA 0.180 4.725 4.556 -0.018 0.000 0.327 78 H C 0.034 175.346 175.328 -0.026 0.000 1.099 78 H CA -0.187 55.841 56.048 -0.033 0.000 1.323 78 H CB 0.943 30.686 29.762 -0.033 0.000 1.450 78 H HN 0.252 8.091 8.280 -0.736 0.000 0.502 79 T N 1.447 116.057 114.554 0.093 0.000 3.209 79 T HA 0.070 4.455 4.350 0.058 0.000 0.295 79 T C -0.397 174.333 174.700 0.049 0.000 0.977 79 T CA 0.747 62.880 62.100 0.056 0.000 0.922 79 T CB 0.373 69.258 68.868 0.028 0.000 1.152 79 T HN 0.266 8.562 8.240 0.094 0.000 0.527 80 T N 1.314 115.905 114.554 0.060 0.000 3.328 80 T HA 0.055 4.424 4.350 0.032 0.000 0.305 80 T C -1.091 173.630 174.700 0.034 0.000 0.939 80 T CA 0.105 62.230 62.100 0.041 0.000 0.950 80 T CB 0.002 68.892 68.868 0.037 0.000 1.182 80 T HN -0.491 7.803 8.240 0.089 0.000 0.545 81 L N -0.741 120.504 121.223 0.036 0.000 3.983 81 L HA -0.531 3.788 4.340 -0.035 0.000 0.453 81 L C -0.184 176.682 176.870 -0.007 0.000 1.119 81 L CA 1.235 56.071 54.840 -0.006 0.000 0.924 81 L CB -1.248 40.801 42.059 -0.017 0.000 1.831 81 L HN 0.016 8.282 8.230 0.061 0.000 1.001 82 K N -0.175 120.241 120.400 0.026 0.000 2.026 82 K HA -0.242 4.090 4.320 0.020 0.000 0.208 82 K C 1.768 178.389 176.600 0.036 0.000 1.048 82 K CA 3.042 59.348 56.287 0.031 0.000 0.929 82 K CB -0.297 32.232 32.500 0.049 0.000 0.713 82 K HN 0.151 8.387 8.250 0.048 0.043 0.439 83 I N -3.953 116.655 120.570 0.063 0.000 2.145 83 I HA -0.404 3.893 4.170 0.213 0.000 0.244 83 I C 1.581 177.685 176.117 -0.022 0.000 1.075 83 I CA 3.107 64.493 61.300 0.143 0.000 1.332 83 I CB -1.064 37.056 38.000 0.199 0.000 1.033 83 I HN -0.419 7.833 8.210 0.071 0.000 0.410 84 L N -1.442 119.677 121.223 -0.173 0.000 2.131 84 L HA -0.354 3.643 4.340 -0.572 0.000 0.210 84 L C 2.115 178.881 176.870 -0.173 0.000 1.092 84 L CA 3.407 58.073 54.840 -0.290 0.000 0.759 84 L CB -0.546 41.407 42.059 -0.176 0.000 0.903 84 L HN -0.253 7.906 8.230 -0.115 0.002 0.435 85 E N -2.715 117.441 120.200 -0.073 0.000 2.285 85 E HA -0.196 4.132 4.350 -0.037 0.000 0.194 85 E C 1.271 177.869 176.600 -0.003 0.000 0.997 85 E CA 1.876 58.258 56.400 -0.030 0.000 0.845 85 E CB -0.234 29.461 29.700 -0.008 0.000 0.782 85 E HN -0.249 7.938 8.360 -0.053 0.141 0.491 86 G N -2.368 106.448 108.800 0.026 0.000 2.796 86 G HA2 -0.084 3.909 3.960 0.055 0.000 0.210 86 G HA3 -0.084 3.939 3.960 0.105 0.000 0.210 86 G C -0.187 174.795 174.900 0.138 0.000 1.146 86 G CA 0.450 45.597 45.100 0.079 0.000 0.779 86 G HN -0.430 7.703 8.290 0.020 0.170 0.535 87 H N -3.007 116.071 119.070 0.013 0.000 3.237 87 H HA 0.273 4.839 4.556 0.016 0.000 0.224 87 H C -1.923 173.422 175.328 0.028 0.000 1.370 87 H CA -0.978 55.081 56.048 0.017 0.000 1.112 87 H CB 0.786 30.556 29.762 0.012 0.000 2.482 87 H HN -0.072 8.067 8.280 -0.064 0.103 0.561 88 L N 0.000 121.100 121.223 -0.204 0.000 2.949 88 L HA 0.000 4.293 4.340 -0.078 0.000 0.249 88 L CA 0.000 54.737 54.840 -0.172 0.000 0.813 88 L CB 0.000 41.867 42.059 -0.320 0.000 0.961 88 L HN 0.000 8.165 8.230 -0.109 0.000 0.502