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 2kp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTSNHLLPG LFRQLGLEDE PAAIRAFIDS HPLPPRVPLP EAPFWTPAQA DATA SEQUENCE AFLRQALECD AEWSEAADGL AVLLQQGEA 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 M HA 0.000 4.509 4.480 0.048 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 D N -2.277 118.142 120.400 0.031 0.000 2.725 2 D HA 0.190 4.844 4.640 0.024 0.000 0.292 2 D C 0.173 176.478 176.300 0.009 0.000 1.288 2 D CA -0.580 53.430 54.000 0.016 0.000 0.784 2 D CB 1.582 42.380 40.800 -0.003 0.000 1.308 2 D HN -0.576 7.817 8.370 0.038 0.000 0.429 3 T N -5.668 108.878 114.554 -0.012 0.000 2.951 3 T HA -0.216 4.121 4.350 -0.022 0.000 0.268 3 T C 0.453 175.097 174.700 -0.092 0.000 1.073 3 T CA 2.799 64.874 62.100 -0.041 0.000 1.134 3 T CB -0.238 68.600 68.868 -0.050 0.000 0.884 3 T HN 0.119 8.352 8.240 -0.011 0.000 0.479 4 S N -0.544 115.094 115.700 -0.102 0.000 2.561 4 S HA -0.083 4.261 4.470 -0.210 0.000 0.225 4 S C -0.278 174.160 174.600 -0.270 0.000 0.977 4 S CA 0.286 58.377 58.200 -0.181 0.000 0.926 4 S CB 0.142 63.264 63.200 -0.131 0.000 0.769 4 S HN -0.558 7.780 8.310 -0.070 -0.070 0.533 5 N N 2.872 121.489 118.700 -0.139 0.000 2.414 5 N HA -0.159 4.539 4.740 -0.070 0.000 0.268 5 N C 1.034 176.483 175.510 -0.101 0.000 1.286 5 N CA 0.581 53.582 53.050 -0.081 0.000 0.896 5 N CB -0.481 38.017 38.487 0.019 0.000 1.093 5 N HN -0.807 7.545 8.380 -0.081 -0.020 0.480 6 H N 3.614 122.697 119.070 0.022 0.000 2.561 6 H HA -0.193 4.374 4.556 0.018 0.000 0.278 6 H C 1.087 176.445 175.328 0.051 0.000 1.014 6 H CA 2.410 58.472 56.048 0.023 0.000 1.211 6 H CB 0.206 29.974 29.762 0.009 0.000 1.365 6 H HN 0.518 8.783 8.280 -0.024 0.000 0.594 7 L N -1.187 120.130 121.223 0.155 0.000 2.156 7 L HA -0.219 4.213 4.340 0.154 0.000 0.208 7 L C 1.490 178.523 176.870 0.272 0.000 1.095 7 L CA 2.370 57.318 54.840 0.179 0.000 0.770 7 L CB -0.859 41.287 42.059 0.145 0.000 0.914 7 L HN -0.039 8.201 8.230 0.124 0.064 0.439 8 L N -0.528 120.816 121.223 0.201 0.000 1.989 8 L HA -0.237 4.347 4.340 0.407 0.000 0.211 8 L C -0.864 176.127 176.870 0.203 0.000 1.071 8 L CA 5.724 60.700 54.840 0.227 0.000 0.749 8 L CB -3.271 38.808 42.059 0.033 0.000 0.890 8 L HN -0.477 7.723 8.230 0.130 0.108 0.431 9 P HA -0.343 4.113 4.420 0.060 0.000 0.217 9 P C 1.632 179.072 177.300 0.233 0.000 1.162 9 P CA 3.507 66.680 63.100 0.122 0.000 0.901 9 P CB -0.750 31.017 31.700 0.110 0.000 0.793 10 G N -4.443 104.524 108.800 0.278 0.000 2.421 10 G HA2 -0.209 3.913 3.960 0.270 0.000 0.217 10 G HA3 -0.209 3.994 3.960 0.407 0.000 0.217 10 G C 1.362 176.493 174.900 0.384 0.000 1.143 10 G CA 1.460 46.769 45.100 0.349 0.000 0.784 10 G HN -0.501 7.945 8.290 0.260 0.000 0.541 11 L N 1.528 123.011 121.223 0.434 0.000 2.109 11 L HA -0.189 4.082 4.340 -0.115 0.000 0.207 11 L C 1.652 178.583 176.870 0.102 0.000 1.086 11 L CA 2.647 57.608 54.840 0.203 0.000 0.760 11 L CB -0.071 42.173 42.059 0.309 0.000 0.910 11 L HN -0.152 8.240 8.230 0.468 0.119 0.437 12 F N -1.409 118.574 119.950 0.056 0.000 2.163 12 F HA -0.379 4.174 4.527 0.042 0.000 0.297 12 F C 2.170 177.995 175.800 0.042 0.000 1.094 12 F CA 3.825 61.873 58.000 0.080 0.000 1.290 12 F CB -0.551 38.571 39.000 0.203 0.000 1.017 12 F HN 0.118 8.808 8.300 0.650 0.000 0.483 13 R N -0.906 119.732 120.500 0.231 0.000 2.105 13 R HA -0.332 4.219 4.340 0.120 -0.139 0.239 13 R C 2.438 178.742 176.300 0.007 0.000 1.135 13 R CA 2.932 59.103 56.100 0.118 0.000 0.967 13 R CB -0.399 29.978 30.300 0.128 0.000 0.861 13 R HN -0.489 7.957 8.270 0.293 0.000 0.442 14 Q N 0.052 119.820 119.800 -0.054 0.000 2.084 14 Q HA -0.239 3.986 4.340 -0.193 0.000 0.202 14 Q C 1.610 177.452 176.000 -0.262 0.000 0.978 14 Q CA 2.613 58.288 55.803 -0.214 0.000 0.844 14 Q CB -0.061 28.443 28.738 -0.391 0.000 0.898 14 Q HN -0.546 7.718 8.270 0.003 0.008 0.426 15 L N -5.569 115.508 121.223 -0.244 0.000 2.558 15 L HA 0.086 4.253 4.340 -0.289 0.000 0.225 15 L C 0.119 176.910 176.870 -0.131 0.000 1.128 15 L CA 0.081 54.767 54.840 -0.257 0.000 0.868 15 L CB 0.745 42.541 42.059 -0.437 0.000 1.006 15 L HN -0.659 7.348 8.230 -0.200 0.103 0.454 16 G N -1.826 106.926 108.800 -0.079 0.000 2.270 16 G HA2 -0.295 3.646 3.960 -0.031 0.000 0.224 16 G HA3 -0.295 3.620 3.960 -0.075 0.000 0.224 16 G C -0.685 174.205 174.900 -0.016 0.000 1.079 16 G CA -0.062 45.009 45.100 -0.048 0.000 0.807 16 G HN -0.376 7.701 8.290 -0.066 0.173 0.492 17 L N -2.422 118.844 121.223 0.071 0.000 2.230 17 L HA 0.403 4.753 4.340 0.018 0.000 0.255 17 L C -0.733 176.325 176.870 0.314 0.000 1.039 17 L CA -1.998 52.933 54.840 0.152 0.000 0.846 17 L CB 2.550 44.764 42.059 0.260 0.000 1.419 17 L HN -0.075 8.105 8.230 0.100 0.110 0.435 18 E N 0.104 120.603 120.200 0.497 0.000 2.390 18 E HA -0.033 4.476 4.350 0.265 0.000 0.261 18 E C -0.052 176.731 176.600 0.305 0.000 1.076 18 E CA 0.333 56.968 56.400 0.392 0.000 0.905 18 E CB 0.305 30.255 29.700 0.417 0.000 0.984 18 E HN 0.232 9.008 8.360 0.693 0.000 0.427 19 D N -2.058 118.446 120.400 0.173 0.000 2.339 19 D HA -0.169 4.531 4.640 0.100 0.000 0.217 19 D C -0.595 175.718 176.300 0.022 0.000 1.050 19 D CA 0.409 54.469 54.000 0.100 0.000 0.856 19 D CB 0.367 41.232 40.800 0.109 0.000 0.922 19 D HN 0.098 8.562 8.370 0.157 0.000 0.518 20 E N 0.657 120.866 120.200 0.014 0.000 2.220 20 E HA 0.106 4.444 4.350 -0.020 0.000 0.272 20 E C -0.160 176.368 176.600 -0.119 0.000 1.099 20 E CA -2.827 53.551 56.400 -0.037 0.000 0.907 20 E CB 0.265 29.948 29.700 -0.028 0.000 1.022 20 E HN -0.564 7.764 8.360 0.062 0.069 0.428 21 P HA -0.212 4.076 4.420 -0.220 0.000 0.219 21 P C 0.501 177.697 177.300 -0.173 0.000 1.146 21 P CA 2.102 65.104 63.100 -0.163 0.000 0.808 21 P CB 0.209 31.837 31.700 -0.120 0.000 0.779 22 A N -2.788 119.944 122.820 -0.146 0.000 1.898 22 A HA -0.185 4.058 4.320 -0.129 0.000 0.216 22 A C 1.875 179.319 177.584 -0.234 0.000 1.181 22 A CA 2.815 54.763 52.037 -0.148 0.000 0.620 22 A CB -0.896 18.042 19.000 -0.104 0.000 0.819 22 A HN -0.462 7.786 8.150 -0.117 -0.167 0.442 23 A N -1.275 121.359 122.820 -0.310 0.000 1.929 23 A HA -0.196 3.782 4.320 -0.570 0.000 0.216 23 A C 2.049 179.041 177.584 -0.988 0.000 1.176 23 A CA 2.420 54.086 52.037 -0.619 0.000 0.628 23 A CB -0.645 18.067 19.000 -0.480 0.000 0.816 23 A HN -0.538 7.381 8.150 -0.232 0.092 0.444 24 I N -0.851 119.391 120.570 -0.547 0.000 2.142 24 I HA -0.524 3.534 4.170 -0.187 0.000 0.240 24 I C 1.547 177.551 176.117 -0.188 0.000 1.078 24 I CA 4.266 65.313 61.300 -0.421 0.000 1.343 24 I CB 0.018 37.633 38.000 -0.642 0.000 1.046 24 I HN 0.169 8.060 8.210 -0.398 0.080 0.405 25 R N -0.966 119.420 120.500 -0.191 0.000 2.148 25 R HA -0.259 4.071 4.340 -0.016 0.000 0.227 25 R C 1.900 178.161 176.300 -0.065 0.000 1.103 25 R CA 2.701 58.752 56.100 -0.082 0.000 0.983 25 R CB -1.365 28.882 30.300 -0.088 0.000 0.874 25 R HN -0.262 7.866 8.270 -0.236 0.000 0.451 26 A N -0.646 122.075 122.820 -0.165 0.000 1.929 26 A HA -0.130 4.144 4.320 -0.077 0.000 0.216 26 A C 1.821 179.417 177.584 0.019 0.000 1.176 26 A CA 2.454 54.413 52.037 -0.130 0.000 0.628 26 A CB -0.509 18.356 19.000 -0.225 0.000 0.816 26 A HN -0.604 7.260 8.150 -0.274 0.121 0.444 27 F N -1.639 118.397 119.950 0.144 0.000 2.113 27 F HA -0.265 4.416 4.527 0.257 0.000 0.297 27 F C 2.408 178.304 175.800 0.159 0.000 1.103 27 F CA 1.681 59.828 58.000 0.245 0.000 1.248 27 F CB -0.585 38.667 39.000 0.421 0.000 0.999 27 F HN -0.375 7.713 8.300 -0.199 0.093 0.475 28 I N -5.090 115.689 120.570 0.348 0.000 2.546 28 I HA -0.342 3.898 4.170 0.117 0.000 0.255 28 I C 1.082 177.228 176.117 0.048 0.000 1.163 28 I CA 2.506 63.919 61.300 0.189 0.000 1.457 28 I CB -0.170 37.990 38.000 0.268 0.000 1.092 28 I HN -0.568 7.871 8.210 0.381 0.000 0.434 29 D N 0.316 120.735 120.400 0.032 0.000 2.103 29 D HA -0.282 4.342 4.640 -0.026 0.000 0.199 29 D C 1.829 178.070 176.300 -0.099 0.000 0.978 29 D CA 3.049 57.032 54.000 -0.029 0.000 0.829 29 D CB 0.161 40.944 40.800 -0.029 0.000 0.981 29 D HN -0.531 7.877 8.370 0.063 0.000 0.464 30 S N -1.953 113.664 115.700 -0.138 0.000 2.423 30 S HA -0.144 4.164 4.470 -0.269 0.000 0.231 30 S C 0.291 174.474 174.600 -0.694 0.000 1.014 30 S CA 1.708 59.693 58.200 -0.360 0.000 0.965 30 S CB 0.760 63.760 63.200 -0.334 0.000 0.785 30 S HN -0.527 7.755 8.310 -0.047 0.000 0.495 31 H N 0.049 119.008 119.070 -0.185 0.000 2.488 31 H HA 0.431 4.809 4.556 -0.296 0.000 0.237 31 H C -2.543 172.554 175.328 -0.386 0.000 1.395 31 H CA -3.453 52.354 56.048 -0.401 0.000 1.491 31 H CB 0.298 29.524 29.762 -0.894 0.000 1.567 31 H HN -0.412 7.614 8.280 -0.202 0.132 0.508 32 P HA 0.207 4.656 4.420 -0.074 -0.074 0.289 32 P C -1.368 175.875 177.300 -0.095 0.000 1.299 32 P CA -1.040 62.002 63.100 -0.097 0.000 0.766 32 P CB 1.482 33.147 31.700 -0.059 0.000 1.226 33 L N -2.585 118.615 121.223 -0.039 0.000 2.354 33 L HA 0.534 4.856 4.340 -0.031 0.000 0.264 33 L C -2.006 174.865 176.870 0.001 0.000 1.008 33 L CA -3.298 51.533 54.840 -0.014 0.000 0.819 33 L CB 1.859 43.933 42.059 0.024 0.000 1.339 33 L HN -0.104 8.009 8.230 -0.016 0.107 0.420 34 P HA 0.333 4.756 4.420 0.005 0.000 0.271 34 P C -1.729 175.583 177.300 0.019 0.000 1.218 34 P CA -1.346 61.760 63.100 0.009 0.000 0.780 34 P CB -0.699 31.007 31.700 0.009 0.000 0.901 35 P HA -0.023 4.414 4.420 0.028 0.000 0.239 35 P C -0.287 177.027 177.300 0.024 0.000 1.184 35 P CA 1.266 64.379 63.100 0.023 0.000 0.760 35 P CB 0.074 31.785 31.700 0.018 0.000 0.884 36 R N -4.124 116.389 120.500 0.022 0.000 2.140 36 R HA -0.030 4.323 4.340 0.022 0.000 0.213 36 R C -0.326 175.991 176.300 0.029 0.000 1.059 36 R CA 0.414 56.528 56.100 0.022 0.000 1.000 36 R CB 0.279 30.589 30.300 0.018 0.000 0.910 36 R HN 0.187 8.395 8.270 0.019 0.073 0.455 37 V N 2.246 122.180 119.914 0.033 0.000 2.318 37 V HA 0.196 4.342 4.120 0.043 0.000 0.271 37 V C -2.023 174.108 176.094 0.061 0.000 1.030 37 V CA -2.643 59.683 62.300 0.044 0.000 0.844 37 V CB 0.622 32.469 31.823 0.040 0.000 1.015 37 V HN -0.555 7.539 8.190 0.030 0.115 0.460 38 P HA 0.096 4.677 4.420 0.084 -0.110 0.286 38 P C 0.588 177.967 177.300 0.131 0.000 1.293 38 P CA -1.634 61.518 63.100 0.086 0.000 0.770 38 P CB 1.064 32.804 31.700 0.067 0.000 1.206 39 L N -1.372 119.942 121.223 0.151 0.000 2.017 39 L HA -0.079 4.472 4.340 0.352 0.000 0.208 39 L C 0.426 177.442 176.870 0.243 0.000 1.073 39 L CA 4.251 59.232 54.840 0.235 0.000 0.745 39 L CB -2.207 39.942 42.059 0.150 0.000 0.894 39 L HN 0.448 8.748 8.230 0.117 0.000 0.432 40 P HA -0.036 4.436 4.420 0.087 0.000 0.233 40 P C -0.270 177.105 177.300 0.126 0.000 1.167 40 P CA 1.252 64.409 63.100 0.097 0.000 0.770 40 P CB -0.438 31.282 31.700 0.034 0.000 0.837 41 E N -2.938 117.338 120.200 0.126 0.000 2.474 41 E HA 0.035 4.436 4.350 0.084 0.000 0.195 41 E C -0.562 176.107 176.600 0.116 0.000 1.039 41 E CA -0.828 55.632 56.400 0.100 0.000 0.881 41 E CB -0.287 29.455 29.700 0.070 0.000 0.970 41 E HN -0.523 7.860 8.360 0.129 0.055 0.486 42 A N 1.749 124.679 122.820 0.184 0.000 2.454 42 A HA 0.161 4.535 4.320 0.091 0.000 0.260 42 A C -0.604 177.044 177.584 0.106 0.000 1.106 42 A CA -1.994 50.133 52.037 0.149 0.000 0.780 42 A CB -0.203 18.915 19.000 0.197 0.000 1.044 42 A HN -0.622 7.502 8.150 0.253 0.178 0.498 43 P HA -0.008 4.427 4.420 0.025 0.000 0.245 43 P C -0.829 176.449 177.300 -0.037 0.000 1.212 43 P CA 0.393 63.502 63.100 0.015 0.000 0.774 43 P CB -0.166 31.540 31.700 0.011 0.000 0.999 44 F N -1.952 117.826 119.950 -0.285 0.000 2.186 44 F HA -0.105 4.193 4.527 -0.381 0.000 0.299 44 F C -0.426 175.063 175.800 -0.518 0.000 1.090 44 F CA 0.669 58.365 58.000 -0.506 0.000 1.307 44 F CB 0.330 38.865 39.000 -0.774 0.000 1.019 44 F HN -0.406 7.811 8.300 -0.010 0.077 0.489 45 W N -2.301 118.921 121.300 -0.130 0.000 2.303 45 W HA 0.063 4.492 4.660 -0.384 0.000 0.334 45 W C -0.552 175.861 176.519 -0.176 0.000 1.197 45 W CA -1.542 55.672 57.345 -0.218 0.000 1.262 45 W CB 0.982 30.380 29.460 -0.104 0.000 1.153 45 W HN -0.915 7.132 8.180 -0.222 0.000 0.596 46 T N -1.723 112.864 114.554 0.055 0.000 2.918 46 T HA 0.228 4.555 4.350 -0.038 0.000 0.302 46 T C 0.188 174.902 174.700 0.022 0.000 1.045 46 T CA -2.844 59.250 62.100 -0.011 0.000 1.114 46 T CB 0.583 69.418 68.868 -0.055 0.000 0.965 46 T HN -0.014 8.271 8.240 0.074 0.000 0.540 47 P HA -0.216 4.224 4.420 0.034 0.000 0.216 47 P C 1.092 178.402 177.300 0.015 0.000 1.150 47 P CA 2.418 65.528 63.100 0.017 0.000 0.837 47 P CB -0.228 31.475 31.700 0.004 0.000 0.786 48 A N -2.892 119.925 122.820 -0.004 0.000 1.897 48 A HA -0.116 4.213 4.320 0.015 0.000 0.215 48 A C 2.627 180.213 177.584 0.003 0.000 1.181 48 A CA 2.878 54.912 52.037 -0.005 0.000 0.620 48 A CB -0.726 18.252 19.000 -0.036 0.000 0.821 48 A HN 0.185 8.325 8.150 -0.017 0.000 0.443 49 Q N -1.004 118.772 119.800 -0.041 0.000 2.224 49 Q HA -0.341 3.931 4.340 -0.114 0.000 0.203 49 Q C 2.262 178.238 176.000 -0.041 0.000 0.970 49 Q CA 2.746 58.500 55.803 -0.082 0.000 0.865 49 Q CB -0.572 28.083 28.738 -0.138 0.000 0.922 49 Q HN -0.122 8.121 8.270 -0.045 0.000 0.445 50 A N -0.645 122.185 122.820 0.016 0.000 1.930 50 A HA -0.170 4.140 4.320 -0.017 0.000 0.215 50 A C 1.475 179.072 177.584 0.022 0.000 1.176 50 A CA 2.667 54.726 52.037 0.037 0.000 0.632 50 A CB -0.651 18.419 19.000 0.117 0.000 0.819 50 A HN 0.239 8.289 8.150 0.033 0.121 0.445 51 A N -1.720 121.121 122.820 0.036 0.000 1.969 51 A HA -0.298 4.029 4.320 0.012 0.000 0.218 51 A C 1.208 178.807 177.584 0.024 0.000 1.169 51 A CA 2.650 54.704 52.037 0.028 0.000 0.635 51 A CB -0.402 18.618 19.000 0.034 0.000 0.810 51 A HN -0.200 7.974 8.150 0.041 0.000 0.445 52 F N 0.009 119.895 119.950 -0.107 0.000 2.163 52 F HA -0.206 4.444 4.527 -0.106 -0.187 0.297 52 F C 1.604 177.301 175.800 -0.170 0.000 1.094 52 F CA 3.130 61.045 58.000 -0.141 0.000 1.290 52 F CB 0.710 39.597 39.000 -0.188 0.000 1.017 52 F HN -0.603 7.675 8.300 0.153 0.114 0.483 53 L N -2.213 118.976 121.223 -0.058 0.000 2.042 53 L HA -0.481 3.749 4.340 -0.183 0.000 0.210 53 L C 2.309 179.107 176.870 -0.120 0.000 1.076 53 L CA 2.593 57.344 54.840 -0.149 0.000 0.749 53 L CB -0.482 41.451 42.059 -0.209 0.000 0.893 53 L HN -0.110 8.123 8.230 0.004 0.000 0.432 54 R N -1.200 119.252 120.500 -0.081 0.000 2.105 54 R HA -0.480 3.841 4.340 -0.032 0.000 0.239 54 R C 2.015 178.271 176.300 -0.073 0.000 1.135 54 R CA 3.218 59.286 56.100 -0.052 0.000 0.967 54 R CB -0.344 29.940 30.300 -0.026 0.000 0.861 54 R HN -0.286 7.847 8.270 -0.062 0.099 0.442 55 Q N -2.158 117.563 119.800 -0.131 0.000 2.135 55 Q HA -0.326 3.955 4.340 -0.098 0.000 0.204 55 Q C 2.243 178.183 176.000 -0.100 0.000 0.981 55 Q CA 2.834 58.552 55.803 -0.141 0.000 0.856 55 Q CB -0.387 28.198 28.738 -0.255 0.000 0.902 55 Q HN -0.471 7.679 8.270 -0.168 0.019 0.425 56 A N -2.012 120.750 122.820 -0.096 0.000 2.066 56 A HA -0.038 4.385 4.320 -0.007 -0.108 0.218 56 A C 1.267 178.847 177.584 -0.006 0.000 1.157 56 A CA 2.319 54.343 52.037 -0.022 0.000 0.670 56 A CB -0.268 18.749 19.000 0.029 0.000 0.804 56 A HN -0.424 7.625 8.150 -0.142 0.015 0.453 57 L N -4.041 117.171 121.223 -0.017 0.000 2.477 57 L HA -0.029 4.316 4.340 0.008 0.000 0.220 57 L C 1.427 178.294 176.870 -0.006 0.000 1.106 57 L CA 1.266 56.105 54.840 -0.003 0.000 0.851 57 L CB -1.099 40.962 42.059 0.003 0.000 0.994 57 L HN -0.402 7.658 8.230 -0.037 0.148 0.462 58 E N -1.319 118.871 120.200 -0.018 0.000 2.060 58 E HA -0.087 4.258 4.350 -0.009 0.000 0.189 58 E C -0.153 176.439 176.600 -0.012 0.000 0.974 58 E CA 1.615 58.006 56.400 -0.015 0.000 0.808 58 E CB 1.192 30.878 29.700 -0.024 0.000 0.768 58 E HN -0.088 8.140 8.360 -0.030 0.114 0.453 59 C N 0.107 119.397 119.300 -0.017 0.000 2.698 59 C HA 0.329 4.785 4.460 -0.007 0.000 0.309 59 C C -2.146 172.840 174.990 -0.007 0.000 1.186 59 C CA -2.153 56.858 59.018 -0.012 0.000 1.474 59 C CB 2.822 30.552 27.740 -0.016 0.000 2.020 59 C HN -0.249 7.966 8.230 -0.024 0.000 0.474 60 D N 4.180 124.579 120.400 -0.002 0.000 2.402 60 D HA -0.235 4.410 4.640 0.009 0.000 0.268 60 D C -1.254 175.046 176.300 0.001 0.000 1.294 60 D CA 1.469 55.470 54.000 0.003 0.000 0.945 60 D CB 0.154 40.955 40.800 0.001 0.000 1.112 60 D HN 0.013 8.382 8.370 -0.003 0.000 0.517 61 A N 6.810 129.637 122.820 0.012 0.000 2.420 61 A HA 0.150 4.472 4.320 0.003 0.000 0.291 61 A C 0.540 178.121 177.584 -0.006 0.000 1.228 61 A CA -0.702 51.345 52.037 0.018 0.000 0.933 61 A CB 2.269 21.303 19.000 0.057 0.000 1.428 61 A HN -0.152 8.011 8.150 0.023 0.000 0.493 62 E N -1.487 118.683 120.200 -0.050 0.000 2.208 62 E HA -0.226 4.037 4.350 -0.144 0.000 0.193 62 E C 0.221 176.654 176.600 -0.279 0.000 0.988 62 E CA 1.678 57.961 56.400 -0.196 0.000 0.828 62 E CB -0.160 29.359 29.700 -0.302 0.000 0.763 62 E HN 0.476 8.827 8.360 -0.016 0.000 0.478 63 W N -0.816 120.475 121.300 -0.016 0.000 3.391 63 W HA 0.238 4.908 4.660 0.016 0.000 0.372 63 W C 0.693 177.204 176.519 -0.013 0.000 1.171 63 W CA -1.162 56.179 57.345 -0.006 0.000 1.862 63 W CB -1.097 28.353 29.460 -0.016 0.000 1.048 63 W HN -0.247 7.985 8.180 0.124 0.023 0.726 64 S N 0.993 116.762 115.700 0.115 0.000 2.345 64 S HA -0.375 4.144 4.470 0.082 0.000 0.220 64 S C 1.638 176.285 174.600 0.079 0.000 1.031 64 S CA 3.828 62.074 58.200 0.077 0.000 0.996 64 S CB -0.157 63.063 63.200 0.034 0.000 0.882 64 S HN -0.516 7.648 8.310 0.051 0.177 0.445 65 E N 1.078 121.316 120.200 0.064 0.000 2.274 65 E HA -0.235 4.150 4.350 0.059 0.000 0.194 65 E C 0.593 177.257 176.600 0.107 0.000 0.996 65 E CA 2.243 58.683 56.400 0.066 0.000 0.840 65 E CB -0.559 29.165 29.700 0.039 0.000 0.772 65 E HN 0.281 8.665 8.360 0.039 0.000 0.491 66 A N -1.125 121.793 122.820 0.162 0.000 1.855 66 A HA -0.332 4.122 4.320 0.222 0.000 0.215 66 A C 1.857 179.555 177.584 0.190 0.000 1.191 66 A CA 3.131 55.313 52.037 0.242 0.000 0.613 66 A CB -0.616 18.663 19.000 0.465 0.000 0.829 66 A HN 0.040 8.169 8.150 0.160 0.116 0.442 67 A N -2.544 120.369 122.820 0.156 0.000 1.898 67 A HA -0.252 4.100 4.320 0.053 0.000 0.214 67 A C 1.887 179.521 177.584 0.084 0.000 1.183 67 A CA 2.787 54.875 52.037 0.084 0.000 0.622 67 A CB -0.288 18.743 19.000 0.051 0.000 0.824 67 A HN 0.014 8.273 8.150 0.182 0.000 0.444 68 D N -2.107 118.342 120.400 0.083 0.000 2.097 68 D HA -0.210 4.469 4.640 0.065 0.000 0.197 68 D C 2.164 178.512 176.300 0.080 0.000 0.984 68 D CA 3.538 57.581 54.000 0.071 0.000 0.826 68 D CB 0.047 40.881 40.800 0.056 0.000 0.973 68 D HN 0.073 8.496 8.370 0.087 0.000 0.460 69 G N -1.698 107.155 108.800 0.089 0.000 2.471 69 G HA2 -0.182 3.821 3.960 0.071 0.000 0.219 69 G HA3 -0.182 4.031 3.960 0.088 -0.200 0.219 69 G C 0.808 175.778 174.900 0.117 0.000 1.125 69 G CA 1.801 46.955 45.100 0.090 0.000 0.775 69 G HN -0.362 7.874 8.290 0.092 0.109 0.548 70 L N 0.384 121.697 121.223 0.150 0.000 2.145 70 L HA 0.065 4.539 4.340 0.223 0.000 0.201 70 L C 1.084 178.060 176.870 0.176 0.000 1.075 70 L CA 1.488 56.449 54.840 0.203 0.000 0.773 70 L CB 0.032 42.240 42.059 0.248 0.000 0.936 70 L HN -0.702 7.490 8.230 0.141 0.122 0.451 71 A N -0.719 122.185 122.820 0.140 0.000 1.972 71 A HA -0.307 4.109 4.320 0.161 0.000 0.219 71 A C 2.132 179.778 177.584 0.104 0.000 1.169 71 A CA 3.101 55.215 52.037 0.128 0.000 0.635 71 A CB -1.054 18.006 19.000 0.099 0.000 0.810 71 A HN -0.176 8.047 8.150 0.122 0.000 0.446 72 V N -1.722 118.245 119.914 0.088 0.000 2.407 72 V HA -0.478 3.677 4.120 0.059 0.000 0.248 72 V C 1.355 177.491 176.094 0.069 0.000 1.055 72 V CA 3.688 66.029 62.300 0.068 0.000 1.049 72 V CB 0.115 31.971 31.823 0.056 0.000 0.662 72 V HN -0.452 7.777 8.190 0.090 0.016 0.455 73 L N -2.440 118.836 121.223 0.088 0.000 2.093 73 L HA -0.339 4.037 4.340 0.061 0.000 0.208 73 L C 2.062 178.980 176.870 0.081 0.000 1.085 73 L CA 2.561 57.451 54.840 0.084 0.000 0.755 73 L CB -0.422 41.704 42.059 0.112 0.000 0.904 73 L HN -0.660 7.532 8.230 0.105 0.101 0.435 74 L N -2.876 118.409 121.223 0.103 0.000 2.023 74 L HA -0.247 4.131 4.340 0.064 0.000 0.205 74 L C 3.327 180.226 176.870 0.049 0.000 1.073 74 L CA 2.696 57.585 54.840 0.082 0.000 0.745 74 L CB -1.099 41.034 42.059 0.123 0.000 0.900 74 L HN -0.605 7.701 8.230 0.127 0.000 0.435 75 Q N -3.886 115.948 119.800 0.057 0.000 2.311 75 Q HA -0.153 4.424 4.340 0.033 -0.217 0.203 75 Q C 0.778 176.796 176.000 0.030 0.000 0.954 75 Q CA 1.946 57.773 55.803 0.041 0.000 0.885 75 Q CB 0.674 29.441 28.738 0.047 0.000 0.963 75 Q HN -0.586 7.728 8.270 0.073 0.000 0.471 76 Q N -2.333 117.487 119.800 0.033 0.000 2.553 76 Q HA 0.202 4.553 4.340 0.018 0.000 0.395 76 Q C 0.178 176.190 176.000 0.020 0.000 0.971 76 Q CA -1.547 54.270 55.803 0.024 0.000 1.090 76 Q CB -0.836 27.917 28.738 0.025 0.000 1.328 76 Q HN -0.414 7.855 8.270 0.043 0.026 0.413 77 G N 0.802 109.610 108.800 0.015 0.000 3.152 77 G HA2 -0.129 3.919 3.960 0.014 0.000 0.157 77 G HA3 -0.129 3.832 3.960 0.002 0.000 0.157 77 G C -0.956 173.943 174.900 -0.002 0.000 1.786 77 G CA -0.255 44.850 45.100 0.007 0.000 1.055 77 G HN -0.588 7.642 8.290 0.014 0.068 0.528 78 E N -0.508 119.685 120.200 -0.012 0.000 3.232 78 E HA 0.120 4.463 4.350 -0.011 0.000 0.248 78 E C -0.009 176.582 176.600 -0.015 0.000 1.048 78 E CA -0.902 55.489 56.400 -0.015 0.000 1.204 78 E CB 1.008 30.694 29.700 -0.024 0.000 1.535 78 E HN 0.057 8.406 8.360 -0.017 0.000 0.567 79 A N 0.000 122.810 122.820 -0.017 0.000 2.254 79 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 79 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 79 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 79 A HN 0.000 8.139 8.150 -0.018 0.000 0.486