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 1hme_1_A DATA FIRST_RESID 1 DATA SEQUENCE FKDPNAPKRP PSAFFLFCSE YRPKIKGEHP GLSIGDVAKK LGEMWNNTAA DATA SEQUENCE DDKQPYEKKA AKLKEKYEKD IAAYRAK 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 F HA 0.000 4.523 4.527 -0.007 0.000 0.000 1 F C 0.000 175.793 175.800 -0.012 0.000 0.000 1 F CA 0.000 57.996 58.000 -0.007 0.000 0.000 1 F CB 0.000 38.997 39.000 -0.004 0.000 0.000 2 K N 3.642 124.088 120.400 0.077 0.000 2.258 2 K HA -0.249 4.102 4.320 0.050 0.000 0.266 2 K C -0.594 176.029 176.600 0.038 0.000 1.204 2 K CA 0.742 57.055 56.287 0.043 0.000 1.206 2 K CB -0.219 32.283 32.500 0.002 0.000 0.854 2 K HN -0.224 8.032 8.250 0.010 0.000 0.453 3 D N 6.199 126.624 120.400 0.042 0.000 2.479 3 D HA -0.058 4.609 4.640 0.044 0.000 0.257 3 D C -0.894 175.387 176.300 -0.032 0.000 1.230 3 D CA -0.746 53.264 54.000 0.017 0.000 0.912 3 D CB 0.252 41.054 40.800 0.004 0.000 1.130 3 D HN -0.301 8.100 8.370 0.052 0.000 0.515 4 P HA -0.164 4.226 4.420 -0.049 0.000 0.219 4 P C -0.309 176.933 177.300 -0.097 0.000 1.146 4 P CA 1.192 64.263 63.100 -0.048 0.000 0.808 4 P CB 0.481 32.166 31.700 -0.025 0.000 0.779 5 N N -1.936 116.705 118.700 -0.099 0.000 2.047 5 N HA -0.248 4.420 4.740 -0.121 0.000 0.193 5 N C 0.179 175.388 175.510 -0.502 0.000 1.055 5 N CA 1.416 54.364 53.050 -0.171 0.000 0.847 5 N CB -0.557 37.924 38.487 -0.010 0.000 1.038 5 N HN -0.356 7.961 8.380 -0.054 0.031 0.427 6 A N 1.596 124.095 122.820 -0.535 0.000 2.522 6 A HA -0.088 3.445 4.320 -1.311 0.000 0.275 6 A C -2.007 175.310 177.584 -0.444 0.000 1.058 6 A CA -0.560 51.069 52.037 -0.680 0.000 0.880 6 A CB -0.863 17.980 19.000 -0.262 0.000 0.946 6 A HN 0.061 8.038 8.150 -0.288 0.000 0.526 7 P HA 0.242 4.591 4.420 -0.117 0.000 0.346 7 P C -1.292 176.030 177.300 0.037 0.000 1.263 7 P CA -1.026 61.982 63.100 -0.153 0.000 0.777 7 P CB 1.456 33.043 31.700 -0.187 0.000 1.541 8 K N -1.485 119.043 120.400 0.214 0.000 2.501 8 K HA 0.222 4.621 4.320 0.132 0.000 0.252 8 K C -1.112 175.596 176.600 0.181 0.000 0.934 8 K CA -0.982 55.408 56.287 0.173 0.000 0.797 8 K CB 2.492 35.047 32.500 0.091 0.000 1.270 8 K HN 0.043 8.475 8.250 0.304 0.000 0.431 9 R N 2.416 122.923 120.500 0.010 0.000 2.536 9 R HA 0.249 4.147 4.340 -0.738 0.000 0.279 9 R C -2.071 174.129 176.300 -0.167 0.000 1.001 9 R CA -2.565 53.363 56.100 -0.286 0.000 1.027 9 R CB -0.348 29.826 30.300 -0.209 0.000 1.096 9 R HN 0.189 8.486 8.270 0.044 0.000 0.502 10 P HA 0.049 4.457 4.420 -0.020 0.000 0.268 10 P C -1.666 175.615 177.300 -0.032 0.000 1.208 10 P CA -0.997 62.063 63.100 -0.066 0.000 0.777 10 P CB -0.438 31.229 31.700 -0.055 0.000 0.875 11 P HA 0.079 4.455 4.420 -0.073 0.000 0.341 11 P C -1.057 176.275 177.300 0.053 0.000 1.332 11 P CA -0.859 62.245 63.100 0.007 0.000 0.769 11 P CB 0.929 32.689 31.700 0.100 0.000 1.726 12 S N -2.063 113.693 115.700 0.093 0.000 2.584 12 S HA -0.036 4.474 4.470 0.067 0.000 0.273 12 S C 1.450 176.137 174.600 0.145 0.000 1.311 12 S CA -1.203 57.068 58.200 0.118 0.000 1.034 12 S CB 1.098 64.390 63.200 0.153 0.000 0.939 12 S HN -0.092 8.259 8.310 0.069 0.000 0.513 13 A N 7.110 129.995 122.820 0.109 0.000 1.917 13 A HA -0.241 4.184 4.320 0.175 0.000 0.219 13 A C 0.923 178.382 177.584 -0.209 0.000 1.182 13 A CA 2.917 55.027 52.037 0.122 0.000 0.633 13 A CB -0.304 18.884 19.000 0.313 0.000 0.819 13 A HN 0.710 8.924 8.150 0.106 0.000 0.448 14 F N -3.773 115.713 119.950 -0.774 0.000 2.780 14 F HA -0.029 3.093 4.527 -2.342 0.000 0.299 14 F C 0.333 175.800 175.800 -0.555 0.000 1.146 14 F CA -1.597 55.504 58.000 -1.498 0.000 1.428 14 F CB 0.149 37.968 39.000 -1.968 0.000 1.115 14 F HN -0.484 7.726 8.300 -0.142 0.005 0.583 15 F N 2.904 122.695 119.950 -0.265 0.000 2.259 15 F HA -0.249 4.002 4.527 -0.460 0.000 0.298 15 F C 0.409 176.060 175.800 -0.248 0.000 1.088 15 F CA 3.013 60.856 58.000 -0.263 0.000 1.358 15 F CB 0.415 39.387 39.000 -0.047 0.000 1.040 15 F HN -0.247 7.930 8.300 0.156 0.216 0.505 16 L N -3.017 118.079 121.223 -0.212 0.000 2.291 16 L HA -0.349 3.864 4.340 -0.212 0.000 0.214 16 L C 1.627 178.402 176.870 -0.157 0.000 1.120 16 L CA 2.563 57.330 54.840 -0.123 0.000 0.799 16 L CB -0.570 41.610 42.059 0.202 0.000 0.925 16 L HN -0.665 7.522 8.230 -0.050 0.014 0.446 17 F N -0.184 119.356 119.950 -0.685 0.000 2.317 17 F HA -0.108 4.071 4.527 -0.580 0.000 0.293 17 F C 0.927 176.433 175.800 -0.490 0.000 1.085 17 F CA 2.121 59.677 58.000 -0.740 0.000 1.390 17 F CB 0.962 39.323 39.000 -1.066 0.000 1.077 17 F HN -0.833 7.048 8.300 -0.508 0.115 0.517 18 C N 1.336 120.302 119.300 -0.557 0.000 2.359 18 C HA -0.692 3.536 4.460 -0.388 0.000 0.277 18 C C 1.674 176.408 174.990 -0.427 0.000 1.192 18 C CA 4.408 63.101 59.018 -0.540 0.000 1.759 18 C CB 0.273 27.611 27.740 -0.670 0.000 2.038 18 C HN 0.555 8.136 8.230 -0.768 0.188 0.448 19 S N -1.378 114.029 115.700 -0.490 0.000 2.413 19 S HA -0.346 3.946 4.470 -0.296 0.000 0.237 19 S C 1.934 176.366 174.600 -0.280 0.000 1.044 19 S CA 3.215 61.203 58.200 -0.353 0.000 1.024 19 S CB -0.260 62.721 63.200 -0.366 0.000 0.829 19 S HN -0.447 7.457 8.310 -0.676 0.000 0.475 20 E N 1.621 121.634 120.200 -0.311 0.000 2.033 20 E HA -0.096 4.087 4.350 -0.279 0.000 0.189 20 E C 1.618 177.911 176.600 -0.512 0.000 0.979 20 E CA 1.963 58.155 56.400 -0.347 0.000 0.802 20 E CB 0.340 29.893 29.700 -0.244 0.000 0.763 20 E HN -0.541 7.465 8.360 -0.340 0.151 0.449 21 Y N -2.624 117.330 120.300 -0.577 0.000 2.537 21 Y HA 0.130 4.505 4.550 -0.292 0.000 0.303 21 Y C 1.644 177.402 175.900 -0.235 0.000 1.176 21 Y CA 0.610 58.457 58.100 -0.422 0.000 1.273 21 Y CB -0.276 37.814 38.460 -0.617 0.000 1.110 21 Y HN -0.102 7.867 8.280 -0.517 0.000 0.518 22 R N 0.778 121.197 120.500 -0.135 0.000 2.140 22 R HA 0.044 4.364 4.340 -0.033 0.000 0.213 22 R C -1.277 174.994 176.300 -0.049 0.000 1.059 22 R CA 3.844 59.898 56.100 -0.077 0.000 1.000 22 R CB -1.252 28.983 30.300 -0.110 0.000 0.910 22 R HN -0.406 7.643 8.270 -0.212 0.094 0.455 23 P HA 0.021 4.422 4.420 -0.032 0.000 0.221 23 P C 1.200 178.483 177.300 -0.030 0.000 1.155 23 P CA 1.991 65.059 63.100 -0.054 0.000 0.812 23 P CB -0.465 31.187 31.700 -0.081 0.000 0.801 24 K N -1.823 118.547 120.400 -0.048 0.000 1.991 24 K HA -0.280 4.030 4.320 -0.018 0.000 0.212 24 K C 2.342 178.982 176.600 0.067 0.000 1.049 24 K CA 2.892 59.175 56.287 -0.007 0.000 0.932 24 K CB -0.739 31.750 32.500 -0.018 0.000 0.717 24 K HN 0.030 8.223 8.250 -0.096 0.000 0.441 25 I N -4.073 116.552 120.570 0.091 0.000 2.162 25 I HA -0.323 3.974 4.170 0.212 0.000 0.238 25 I C 1.976 178.203 176.117 0.183 0.000 1.076 25 I CA 3.070 64.457 61.300 0.145 0.000 1.353 25 I CB -0.389 37.654 38.000 0.072 0.000 1.063 25 I HN -0.855 7.398 8.210 0.071 0.000 0.408 26 K N 0.208 120.668 120.400 0.100 0.000 2.286 26 K HA -0.297 4.281 4.320 0.139 -0.175 0.203 26 K C 2.306 178.957 176.600 0.084 0.000 1.045 26 K CA 2.523 58.869 56.287 0.098 0.000 0.935 26 K CB -0.794 31.732 32.500 0.043 0.000 0.737 26 K HN -0.420 7.868 8.250 0.062 0.000 0.460 27 G N -1.072 107.765 108.800 0.061 0.000 2.484 27 G HA2 -0.210 3.756 3.960 0.010 0.000 0.215 27 G HA3 -0.210 3.814 3.960 0.014 -0.056 0.215 27 G C 0.904 175.810 174.900 0.009 0.000 1.219 27 G CA 1.725 46.840 45.100 0.024 0.000 0.791 27 G HN 0.100 8.184 8.290 0.062 0.243 0.550 28 E N -0.462 119.747 120.200 0.016 0.000 2.511 28 E HA -0.102 4.178 4.350 -0.118 0.000 0.196 28 E C -0.257 176.130 176.600 -0.355 0.000 1.066 28 E CA 0.834 57.156 56.400 -0.130 0.000 0.871 28 E CB 0.304 29.933 29.700 -0.118 0.000 0.863 28 E HN -0.258 8.148 8.360 0.076 0.000 0.520 29 H N -1.473 117.604 119.070 0.012 0.000 2.439 29 H HA 0.345 4.909 4.556 0.014 0.000 0.228 29 H C -2.242 173.093 175.328 0.011 0.000 1.423 29 H CA -3.224 52.832 56.048 0.014 0.000 1.386 29 H CB 0.021 29.796 29.762 0.021 0.000 1.641 29 H HN -0.431 7.784 8.280 0.127 0.141 0.508 30 P HA 0.099 4.614 4.420 0.046 -0.067 0.285 30 P C -0.653 176.675 177.300 0.048 0.000 1.521 30 P CA 0.412 63.538 63.100 0.044 0.000 0.792 30 P CB -1.397 30.312 31.700 0.014 0.000 1.613 31 G N -1.581 107.263 108.800 0.074 0.000 4.908 31 G HA2 0.049 4.035 3.960 0.044 0.000 0.267 31 G HA3 0.049 4.043 3.960 0.057 0.000 0.267 31 G C -0.737 174.202 174.900 0.065 0.000 0.958 31 G CA 0.046 45.182 45.100 0.060 0.000 0.743 31 G HN 0.055 8.258 8.290 0.114 0.155 0.410 32 L N 0.557 121.822 121.223 0.069 0.000 2.439 32 L HA 0.159 4.525 4.340 0.043 0.000 0.269 32 L C -0.311 176.581 176.870 0.037 0.000 1.179 32 L CA 0.003 54.871 54.840 0.047 0.000 0.828 32 L CB 1.232 43.313 42.059 0.037 0.000 1.106 32 L HN -0.576 7.701 8.230 0.078 0.000 0.467 33 S N -0.349 115.369 115.700 0.030 0.000 2.585 33 S HA 0.129 4.616 4.470 0.029 0.000 0.277 33 S C 1.469 176.089 174.600 0.033 0.000 1.241 33 S CA -1.244 56.973 58.200 0.029 0.000 1.041 33 S CB 1.455 64.669 63.200 0.024 0.000 0.987 33 S HN -0.050 8.276 8.310 0.025 0.000 0.512 34 I N 2.653 123.244 120.570 0.035 0.000 2.367 34 I HA -0.446 3.754 4.170 0.051 0.000 0.256 34 I C 1.895 178.042 176.117 0.050 0.000 1.132 34 I CA 1.517 62.844 61.300 0.045 0.000 1.397 34 I CB -1.597 36.427 38.000 0.041 0.000 1.074 34 I HN 0.655 8.883 8.210 0.031 0.000 0.435 35 G N -1.141 107.682 108.800 0.037 0.000 2.404 35 G HA2 -0.238 3.745 3.960 0.038 0.000 0.214 35 G HA3 -0.238 3.737 3.960 0.025 0.000 0.214 35 G C 1.175 176.099 174.900 0.039 0.000 1.189 35 G CA 1.710 46.831 45.100 0.035 0.000 0.789 35 G HN 0.080 8.350 8.290 0.031 0.039 0.533 36 D N 2.463 122.882 120.400 0.030 0.000 2.097 36 D HA -0.207 4.444 4.640 0.019 0.000 0.195 36 D C 2.303 178.626 176.300 0.038 0.000 0.989 36 D CA 3.573 57.586 54.000 0.022 0.000 0.827 36 D CB 0.309 41.111 40.800 0.004 0.000 0.966 36 D HN -0.332 7.983 8.370 0.027 0.071 0.456 37 V N 0.255 120.197 119.914 0.046 0.000 2.231 37 V HA -0.563 3.584 4.120 0.045 0.000 0.248 37 V C 1.655 177.817 176.094 0.113 0.000 1.054 37 V CA 4.480 66.817 62.300 0.062 0.000 1.015 37 V CB -0.388 31.469 31.823 0.057 0.000 0.638 37 V HN 0.145 8.359 8.190 0.041 0.000 0.444 38 A N -2.494 120.412 122.820 0.143 0.000 1.969 38 A HA -0.387 4.160 4.320 0.378 0.000 0.218 38 A C 2.022 179.741 177.584 0.226 0.000 1.169 38 A CA 2.900 55.095 52.037 0.264 0.000 0.635 38 A CB -0.618 18.519 19.000 0.228 0.000 0.810 38 A HN -0.501 7.716 8.150 0.112 0.000 0.445 39 K N -1.183 119.287 120.400 0.115 0.000 1.973 39 K HA -0.302 4.043 4.320 0.041 0.000 0.212 39 K C 2.106 178.763 176.600 0.095 0.000 1.047 39 K CA 2.963 59.292 56.287 0.070 0.000 0.937 39 K CB -0.364 32.156 32.500 0.034 0.000 0.721 39 K HN 0.159 8.281 8.250 0.092 0.183 0.440 40 K N -0.069 120.382 120.400 0.084 0.000 2.074 40 K HA -0.318 4.040 4.320 0.062 0.000 0.209 40 K C 2.301 178.996 176.600 0.158 0.000 1.048 40 K CA 3.304 59.642 56.287 0.085 0.000 0.926 40 K CB -0.200 32.326 32.500 0.043 0.000 0.713 40 K HN -0.436 7.853 8.250 0.065 0.000 0.444 41 L N -3.670 117.691 121.223 0.230 0.000 2.127 41 L HA -0.282 4.284 4.340 0.376 0.000 0.211 41 L C 2.064 179.201 176.870 0.445 0.000 1.089 41 L CA 2.752 57.812 54.840 0.366 0.000 0.757 41 L CB -0.425 41.819 42.059 0.307 0.000 0.899 41 L HN -0.203 8.143 8.230 0.198 0.002 0.434 42 G N -2.442 106.599 108.800 0.402 0.000 2.408 42 G HA2 -0.305 3.780 3.960 0.209 0.000 0.217 42 G HA3 -0.305 3.665 3.960 -0.001 -0.011 0.217 42 G C 1.129 176.113 174.900 0.140 0.000 1.150 42 G CA 2.215 47.427 45.100 0.185 0.000 0.776 42 G HN -0.040 8.322 8.290 0.338 0.131 0.542 43 E N 2.424 122.685 120.200 0.102 0.000 2.015 43 E HA -0.254 4.110 4.350 0.023 0.000 0.191 43 E C 2.373 178.992 176.600 0.031 0.000 0.991 43 E CA 2.973 59.402 56.400 0.048 0.000 0.802 43 E CB -0.485 29.238 29.700 0.039 0.000 0.759 43 E HN -0.887 7.411 8.360 0.117 0.132 0.447 44 M N -0.724 118.911 119.600 0.058 0.000 2.108 44 M HA -0.389 4.088 4.480 -0.005 0.000 0.261 44 M C 2.559 178.803 176.300 -0.094 0.000 1.066 44 M CA 4.027 59.335 55.300 0.013 0.000 1.107 44 M CB -0.057 32.585 32.600 0.070 0.000 1.356 44 M HN -0.024 8.326 8.290 0.100 0.000 0.406 45 W N 0.001 121.022 121.300 -0.464 0.000 2.329 45 W HA -0.410 3.523 4.660 -1.210 0.000 0.324 45 W C 2.101 178.396 176.519 -0.373 0.000 1.222 45 W CA 3.107 59.975 57.345 -0.794 0.000 1.270 45 W CB -0.362 28.668 29.460 -0.717 0.000 1.167 45 W HN 0.192 8.386 8.180 0.026 0.001 0.467 46 N N -0.804 117.804 118.700 -0.155 0.000 2.132 46 N HA -0.465 4.041 4.740 -0.390 0.000 0.191 46 N C 2.030 177.388 175.510 -0.253 0.000 1.015 46 N CA 3.248 56.151 53.050 -0.245 0.000 0.864 46 N CB -0.063 38.381 38.487 -0.071 0.000 1.006 46 N HN 0.195 8.531 8.380 0.122 0.117 0.430 47 N N -2.339 116.256 118.700 -0.174 0.000 2.409 47 N HA -0.045 4.624 4.740 -0.119 0.000 0.179 47 N C 0.035 175.449 175.510 -0.161 0.000 1.032 47 N CA 0.921 53.892 53.050 -0.132 0.000 0.898 47 N CB 0.280 38.726 38.487 -0.069 0.000 0.971 47 N HN 0.105 8.203 8.380 -0.129 0.205 0.441 48 T N 3.330 117.741 114.554 -0.238 0.000 2.866 48 T HA -0.252 4.045 4.350 -0.090 0.000 0.293 48 T C -1.096 173.480 174.700 -0.207 0.000 1.005 48 T CA 1.519 63.496 62.100 -0.204 0.000 1.162 48 T CB 0.262 68.947 68.868 -0.306 0.000 0.968 48 T HN -0.398 7.403 8.240 -0.298 0.261 0.530 49 A N 6.122 128.880 122.820 -0.104 0.000 2.565 49 A HA -0.214 4.047 4.320 -0.098 0.000 0.237 49 A C 1.189 178.704 177.584 -0.116 0.000 1.053 49 A CA 0.531 52.514 52.037 -0.090 0.000 0.755 49 A CB 0.674 19.653 19.000 -0.036 0.000 0.980 49 A HN 0.125 8.242 8.150 -0.054 0.000 0.506 50 A N 2.937 125.686 122.820 -0.118 0.000 1.917 50 A HA -0.314 3.902 4.320 -0.174 0.000 0.219 50 A C 2.076 179.623 177.584 -0.062 0.000 1.182 50 A CA 2.867 54.835 52.037 -0.115 0.000 0.633 50 A CB -0.467 18.482 19.000 -0.085 0.000 0.819 50 A HN 0.668 8.754 8.150 -0.106 0.000 0.448 51 D N -4.305 116.074 120.400 -0.035 0.000 2.264 51 D HA -0.173 4.548 4.640 -0.003 -0.083 0.208 51 D C 1.385 177.694 176.300 0.014 0.000 0.966 51 D CA 2.384 56.379 54.000 -0.007 0.000 0.864 51 D CB -0.175 40.623 40.800 -0.003 0.000 0.933 51 D HN 0.264 8.602 8.370 -0.040 0.008 0.499 52 D N -1.599 118.810 120.400 0.016 0.000 2.348 52 D HA 0.081 4.767 4.640 0.077 0.000 0.211 52 D C 0.658 177.043 176.300 0.141 0.000 0.998 52 D CA 1.419 55.464 54.000 0.075 0.000 0.873 52 D CB 0.337 41.189 40.800 0.086 0.000 0.925 52 D HN -0.028 8.150 8.370 -0.015 0.183 0.524 53 K N -1.721 118.719 120.400 0.067 0.000 2.418 53 K HA -0.066 4.476 4.320 0.371 0.000 0.195 53 K C 1.341 178.073 176.600 0.221 0.000 1.035 53 K CA 1.465 57.841 56.287 0.147 0.000 1.003 53 K CB 0.061 32.481 32.500 -0.134 0.000 0.793 53 K HN -0.617 7.455 8.250 -0.012 0.171 0.494 54 Q N 0.101 119.970 119.800 0.115 0.000 2.029 54 Q HA -0.185 4.398 4.340 0.085 -0.193 0.209 54 Q C -0.468 175.578 176.000 0.077 0.000 0.999 54 Q CA 5.368 61.221 55.803 0.084 0.000 0.857 54 Q CB -2.539 26.224 28.738 0.042 0.000 0.926 54 Q HN -0.428 7.829 8.270 0.077 0.059 0.415 55 P HA -0.237 4.139 4.420 -0.074 0.000 0.216 55 P C 1.673 178.906 177.300 -0.111 0.000 1.154 55 P CA 2.990 66.017 63.100 -0.121 0.000 0.865 55 P CB -0.539 30.983 31.700 -0.298 0.000 0.789 56 Y N -2.343 118.066 120.300 0.182 0.000 2.114 56 Y HA -0.371 4.284 4.550 0.174 0.000 0.284 56 Y C 2.212 178.221 175.900 0.182 0.000 1.119 56 Y CA 3.557 61.789 58.100 0.219 0.000 1.108 56 Y CB -0.532 38.164 38.460 0.392 0.000 0.995 56 Y HN -0.786 7.556 8.280 0.119 0.010 0.491 57 E N -1.145 119.274 120.200 0.366 0.000 2.085 57 E HA -0.521 3.974 4.350 0.242 0.000 0.194 57 E C 2.393 179.084 176.600 0.151 0.000 0.994 57 E CA 2.996 59.536 56.400 0.233 0.000 0.801 57 E CB -0.550 29.262 29.700 0.186 0.000 0.743 57 E HN -0.079 8.532 8.360 0.418 0.000 0.453 58 K N -0.323 120.150 120.400 0.122 0.000 2.063 58 K HA -0.324 4.037 4.320 0.069 0.000 0.208 58 K C 2.109 178.750 176.600 0.070 0.000 1.048 58 K CA 2.445 58.777 56.287 0.075 0.000 0.928 58 K CB -0.340 32.187 32.500 0.046 0.000 0.713 58 K HN 0.288 8.509 8.250 0.135 0.110 0.442 59 K N -1.088 119.358 120.400 0.077 0.000 2.009 59 K HA -0.362 3.984 4.320 0.043 0.000 0.210 59 K C 1.980 178.629 176.600 0.082 0.000 1.049 59 K CA 3.243 59.571 56.287 0.068 0.000 0.929 59 K CB -0.065 32.481 32.500 0.077 0.000 0.714 59 K HN -0.363 7.743 8.250 0.088 0.196 0.440 60 A N -2.225 120.661 122.820 0.110 0.000 1.948 60 A HA -0.273 4.097 4.320 0.082 0.000 0.220 60 A C 2.125 179.750 177.584 0.068 0.000 1.177 60 A CA 2.841 54.933 52.037 0.092 0.000 0.636 60 A CB -0.880 18.186 19.000 0.110 0.000 0.815 60 A HN -0.142 8.095 8.150 0.146 0.000 0.449 61 A N -3.491 119.372 122.820 0.071 0.000 2.015 61 A HA -0.249 4.106 4.320 0.058 0.000 0.219 61 A C 1.968 179.586 177.584 0.057 0.000 1.163 61 A CA 2.804 54.878 52.037 0.061 0.000 0.646 61 A CB -0.748 18.287 19.000 0.058 0.000 0.806 61 A HN -0.056 8.026 8.150 0.082 0.117 0.448 62 K N -0.936 119.497 120.400 0.055 0.000 2.001 62 K HA -0.238 4.110 4.320 0.046 0.000 0.208 62 K C 2.481 179.116 176.600 0.059 0.000 1.048 62 K CA 3.069 59.386 56.287 0.050 0.000 0.932 62 K CB 0.042 32.566 32.500 0.041 0.000 0.715 62 K HN -0.288 7.850 8.250 0.057 0.146 0.437 63 L N -4.381 116.879 121.223 0.062 0.000 2.362 63 L HA -0.143 4.242 4.340 0.075 0.000 0.219 63 L C 1.512 178.441 176.870 0.098 0.000 1.134 63 L CA 2.929 57.814 54.840 0.074 0.000 0.807 63 L CB -0.703 41.396 42.059 0.066 0.000 0.927 63 L HN -0.494 7.771 8.230 0.058 0.000 0.447 64 K N 0.666 121.114 120.400 0.080 0.000 2.031 64 K HA -0.359 4.021 4.320 0.100 0.000 0.205 64 K C 1.788 178.475 176.600 0.145 0.000 1.049 64 K CA 3.724 60.071 56.287 0.099 0.000 0.939 64 K CB -0.101 32.433 32.500 0.057 0.000 0.717 64 K HN -0.197 7.936 8.250 0.065 0.156 0.438 65 E N -2.663 117.598 120.200 0.100 0.000 2.160 65 E HA -0.342 4.062 4.350 0.089 0.000 0.195 65 E C 1.549 178.206 176.600 0.095 0.000 0.991 65 E CA 2.643 59.096 56.400 0.088 0.000 0.810 65 E CB -0.136 29.602 29.700 0.062 0.000 0.742 65 E HN -0.426 7.983 8.360 0.081 0.000 0.466 66 K N -2.354 118.109 120.400 0.105 0.000 2.116 66 K HA -0.183 4.176 4.320 0.065 0.000 0.203 66 K C 1.062 177.739 176.600 0.128 0.000 1.052 66 K CA 1.585 57.929 56.287 0.094 0.000 0.952 66 K CB 0.299 32.850 32.500 0.086 0.000 0.729 66 K HN -0.784 7.408 8.250 0.105 0.121 0.446 67 Y N 1.765 122.083 120.300 0.030 0.000 2.059 67 Y HA -0.509 4.057 4.550 0.027 0.000 0.244 67 Y C 1.702 177.626 175.900 0.040 0.000 1.072 67 Y CA 3.642 61.762 58.100 0.034 0.000 1.055 67 Y CB -0.013 38.473 38.460 0.042 0.000 0.971 67 Y HN -0.130 8.097 8.280 0.261 0.209 0.487 68 E N -3.572 116.738 120.200 0.183 0.000 2.413 68 E HA -0.509 3.801 4.350 -0.066 0.000 0.206 68 E C 2.438 179.031 176.600 -0.011 0.000 1.047 68 E CA 2.639 59.064 56.400 0.042 0.000 0.859 68 E CB -0.804 28.984 29.700 0.146 0.000 0.771 68 E HN -0.200 8.451 8.360 0.484 0.000 0.527 69 K N -0.965 119.435 120.400 0.001 0.000 2.026 69 K HA -0.236 4.090 4.320 0.010 0.000 0.208 69 K C 1.115 177.697 176.600 -0.031 0.000 1.048 69 K CA 2.262 58.547 56.287 -0.003 0.000 0.929 69 K CB -0.101 32.406 32.500 0.012 0.000 0.713 69 K HN -0.736 7.307 8.250 0.034 0.228 0.439 70 D N -3.797 116.561 120.400 -0.071 0.000 2.417 70 D HA 0.136 4.753 4.640 -0.039 0.000 0.207 70 D C 1.878 178.126 176.300 -0.086 0.000 1.075 70 D CA 1.417 55.375 54.000 -0.069 0.000 0.851 70 D CB 0.818 41.573 40.800 -0.075 0.000 0.976 70 D HN -0.295 8.016 8.370 -0.098 0.000 0.505 71 I N -0.312 120.161 120.570 -0.161 0.000 2.361 71 I HA -0.317 3.826 4.170 -0.045 0.000 0.251 71 I C 1.613 177.722 176.117 -0.013 0.000 1.133 71 I CA 0.847 62.074 61.300 -0.121 0.000 1.413 71 I CB -1.770 36.034 38.000 -0.326 0.000 1.073 71 I HN -0.801 7.277 8.210 -0.220 0.000 0.424 72 A N -0.906 121.899 122.820 -0.024 0.000 2.054 72 A HA -0.337 3.983 4.320 0.001 0.000 0.223 72 A C 0.491 178.081 177.584 0.010 0.000 1.169 72 A CA 2.277 54.313 52.037 -0.002 0.000 0.655 72 A CB -0.409 18.591 19.000 -0.001 0.000 0.812 72 A HN -0.370 7.733 8.150 -0.043 0.022 0.462 73 A N -2.839 119.995 122.820 0.024 0.000 1.956 73 A HA 0.070 4.405 4.320 0.024 0.000 0.212 73 A C -0.038 177.597 177.584 0.085 0.000 1.188 73 A CA 0.516 52.577 52.037 0.039 0.000 0.675 73 A CB 0.462 19.483 19.000 0.034 0.000 0.845 73 A HN -0.616 7.497 8.150 0.015 0.047 0.455 74 Y N 0.021 120.288 120.300 -0.055 0.000 2.245 74 Y HA -0.187 4.343 4.550 -0.033 0.000 0.355 74 Y C -1.088 174.794 175.900 -0.031 0.000 1.278 74 Y CA -0.113 57.959 58.100 -0.047 0.000 1.593 74 Y CB 0.878 39.291 38.460 -0.079 0.000 1.393 74 Y HN -0.874 7.394 8.280 0.151 0.103 0.662 75 R N 0.534 120.545 120.500 -0.815 0.000 2.917 75 R HA 0.096 4.245 4.340 -0.319 0.000 0.220 75 R C -1.753 174.115 176.300 -0.720 0.000 1.485 75 R CA -1.166 54.555 56.100 -0.631 0.000 1.037 75 R CB 1.653 31.672 30.300 -0.468 0.000 1.929 75 R HN 0.014 7.286 8.270 -1.664 0.000 0.526 76 A N -0.944 121.637 122.820 -0.399 0.000 2.466 76 A HA 0.246 4.422 4.320 -0.240 0.000 0.284 76 A C -1.697 175.807 177.584 -0.134 0.000 1.049 76 A CA -0.173 51.730 52.037 -0.224 0.000 0.760 76 A CB 1.069 20.006 19.000 -0.105 0.000 1.274 76 A HN 0.346 8.312 8.150 -0.306 0.000 0.412 77 K N 0.000 120.348 120.400 -0.087 0.000 0.000 77 K HA 0.000 4.295 4.320 -0.042 0.000 0.000 77 K CA 0.000 56.262 56.287 -0.042 0.000 0.000 77 K CB 0.000 32.475 32.500 -0.042 0.000 0.000 77 K HN 0.000 8.206 8.250 -0.074 0.000 0.000