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 1hmf_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 4.537 4.527 0.016 0.000 0.000 1 F C 0.000 175.810 175.800 0.016 0.000 0.000 1 F CA 0.000 58.008 58.000 0.013 0.000 0.000 1 F CB 0.000 39.005 39.000 0.008 0.000 0.000 2 K N 4.853 125.341 120.400 0.147 0.000 2.572 2 K HA 0.231 4.614 4.320 0.105 0.000 0.244 2 K C -1.723 174.948 176.600 0.117 0.000 0.965 2 K CA 0.188 56.543 56.287 0.113 0.000 0.943 2 K CB 0.682 33.236 32.500 0.090 0.000 1.154 2 K HN 0.242 8.557 8.250 0.108 0.000 0.447 3 D N 2.387 122.838 120.400 0.084 0.000 2.978 3 D HA 0.293 4.985 4.640 0.086 0.000 0.268 3 D C -1.479 174.800 176.300 -0.035 0.000 1.252 3 D CA -0.509 53.524 54.000 0.055 0.000 0.771 3 D CB 1.030 41.879 40.800 0.081 0.000 1.361 3 D HN 0.031 8.444 8.370 0.071 0.000 0.558 4 P HA 0.122 4.467 4.420 -0.126 0.000 0.196 4 P C -0.346 176.784 177.300 -0.283 0.000 1.166 4 P CA 0.524 63.498 63.100 -0.211 0.000 0.854 4 P CB 0.489 32.026 31.700 -0.273 0.000 0.701 5 N N -1.239 117.135 118.700 -0.544 0.000 2.609 5 N HA -0.133 4.467 4.740 -0.233 0.000 0.190 5 N C -1.153 174.226 175.510 -0.218 0.000 1.157 5 N CA -0.125 52.678 53.050 -0.411 0.000 0.918 5 N CB -0.804 37.364 38.487 -0.531 0.000 0.978 5 N HN 0.016 7.905 8.380 -0.819 0.000 0.448 6 A N -1.142 121.577 122.820 -0.168 0.000 2.133 6 A HA -0.186 4.317 4.320 0.305 0.000 0.325 6 A C -0.928 176.727 177.584 0.119 0.000 1.034 6 A CA -0.219 51.882 52.037 0.106 0.000 1.390 6 A CB -1.214 17.825 19.000 0.065 0.000 0.704 6 A HN -0.151 7.697 8.150 -0.304 0.120 0.336 7 P HA 0.173 4.661 4.420 0.112 0.000 0.344 7 P C -1.403 176.048 177.300 0.251 0.000 1.321 7 P CA -1.034 62.172 63.100 0.176 0.000 0.773 7 P CB 1.392 33.151 31.700 0.097 0.000 1.723 8 K N 0.306 120.911 120.400 0.340 0.000 2.394 8 K HA 0.176 4.589 4.320 0.155 0.000 0.260 8 K C -0.932 175.763 176.600 0.159 0.000 0.967 8 K CA -0.979 55.441 56.287 0.221 0.000 0.855 8 K CB 1.392 33.978 32.500 0.144 0.000 1.101 8 K HN 0.049 8.547 8.250 0.413 0.000 0.433 9 R N 3.595 124.103 120.500 0.012 0.000 2.221 9 R HA 0.291 4.196 4.340 -0.725 0.000 0.327 9 R C -1.506 174.643 176.300 -0.251 0.000 1.033 9 R CA -1.962 53.977 56.100 -0.268 0.000 0.887 9 R CB -0.527 29.708 30.300 -0.109 0.000 1.057 9 R HN 0.281 8.584 8.270 0.055 0.000 0.455 10 P HA 0.316 4.661 4.420 -0.125 0.000 0.274 10 P C -1.916 175.276 177.300 -0.179 0.000 1.246 10 P CA -1.561 61.426 63.100 -0.188 0.000 0.795 10 P CB -0.505 31.096 31.700 -0.164 0.000 1.006 11 P HA 0.120 4.351 4.420 -0.314 0.000 0.341 11 P C -1.224 176.016 177.300 -0.099 0.000 1.332 11 P CA -0.840 62.111 63.100 -0.249 0.000 0.769 11 P CB 1.018 32.443 31.700 -0.457 0.000 1.726 12 S N -1.970 113.708 115.700 -0.035 0.000 2.707 12 S HA 0.087 4.564 4.470 0.012 0.000 0.276 12 S C 0.961 175.633 174.600 0.120 0.000 1.179 12 S CA -1.057 57.175 58.200 0.055 0.000 0.992 12 S CB 1.236 64.485 63.200 0.082 0.000 1.030 12 S HN -0.221 8.028 8.310 -0.101 0.000 0.554 13 A N 2.368 125.236 122.820 0.079 0.000 1.828 13 A HA -0.216 4.198 4.320 0.157 0.000 0.215 13 A C 1.798 179.267 177.584 -0.191 0.000 1.203 13 A CA 2.977 55.060 52.037 0.078 0.000 0.614 13 A CB -0.467 18.649 19.000 0.194 0.000 0.844 13 A HN 0.519 8.706 8.150 0.062 0.000 0.445 14 F N -2.201 117.240 119.950 -0.848 0.000 2.529 14 F HA -0.227 2.768 4.527 -2.554 0.000 0.297 14 F C 0.262 175.715 175.800 -0.579 0.000 1.114 14 F CA 0.433 57.485 58.000 -1.581 0.000 1.467 14 F CB -0.932 36.881 39.000 -1.978 0.000 1.096 14 F HN -0.084 8.033 8.300 -0.306 0.000 0.586 15 F N 1.232 121.019 119.950 -0.272 0.000 2.187 15 F HA -0.238 4.019 4.527 -0.451 0.000 0.295 15 F C 0.287 175.961 175.800 -0.210 0.000 1.091 15 F CA 3.594 61.444 58.000 -0.249 0.000 1.308 15 F CB 0.701 39.675 39.000 -0.045 0.000 1.030 15 F HN -0.896 7.259 8.300 0.134 0.225 0.487 16 L N -2.868 118.375 121.223 0.033 0.000 2.349 16 L HA -0.420 3.967 4.340 0.079 0.000 0.220 16 L C 1.089 177.945 176.870 -0.022 0.000 1.130 16 L CA 2.464 57.353 54.840 0.083 0.000 0.791 16 L CB -0.580 41.664 42.059 0.309 0.000 0.918 16 L HN -0.517 7.802 8.230 0.149 0.000 0.444 17 F N -1.875 117.758 119.950 -0.528 0.000 2.446 17 F HA -0.119 4.193 4.527 -0.360 0.000 0.292 17 F C 0.815 176.342 175.800 -0.455 0.000 1.096 17 F CA 1.690 59.331 58.000 -0.598 0.000 1.438 17 F CB 1.492 39.923 39.000 -0.949 0.000 1.107 17 F HN -0.856 7.132 8.300 -0.340 0.108 0.546 18 C N 2.481 121.447 119.300 -0.558 0.000 2.418 18 C HA -0.690 3.486 4.460 -0.472 0.000 0.280 18 C C 1.616 176.297 174.990 -0.514 0.000 1.223 18 C CA 4.572 63.215 59.018 -0.625 0.000 1.736 18 C CB -0.217 26.997 27.740 -0.876 0.000 2.056 18 C HN 0.093 7.693 8.230 -0.691 0.215 0.459 19 S N -0.881 114.461 115.700 -0.597 0.000 2.413 19 S HA -0.423 3.838 4.470 -0.347 0.000 0.237 19 S C 1.294 175.716 174.600 -0.297 0.000 1.044 19 S CA 3.757 61.722 58.200 -0.392 0.000 1.024 19 S CB -0.174 62.829 63.200 -0.328 0.000 0.829 19 S HN -0.406 7.392 8.310 -0.854 0.000 0.475 20 E N 1.734 121.738 120.200 -0.327 0.000 2.033 20 E HA -0.179 3.995 4.350 -0.294 0.000 0.189 20 E C 1.319 177.598 176.600 -0.536 0.000 0.979 20 E CA 1.908 58.085 56.400 -0.372 0.000 0.802 20 E CB 0.105 29.621 29.700 -0.307 0.000 0.763 20 E HN -0.289 7.715 8.360 -0.352 0.145 0.449 21 Y N -3.084 116.882 120.300 -0.557 0.000 2.532 21 Y HA 0.152 4.517 4.550 -0.307 0.000 0.283 21 Y C 1.690 177.421 175.900 -0.281 0.000 1.181 21 Y CA 0.608 58.449 58.100 -0.432 0.000 1.256 21 Y CB 0.037 38.124 38.460 -0.621 0.000 1.112 21 Y HN -0.049 7.885 8.280 -0.484 0.056 0.521 22 R N 0.727 121.121 120.500 -0.177 0.000 2.156 22 R HA 0.072 4.357 4.340 -0.091 0.000 0.207 22 R C -1.287 174.961 176.300 -0.087 0.000 1.040 22 R CA 3.740 59.761 56.100 -0.131 0.000 1.013 22 R CB -1.158 29.029 30.300 -0.187 0.000 0.931 22 R HN 0.139 8.171 8.270 -0.248 0.089 0.465 23 P HA 0.050 4.440 4.420 -0.050 0.000 0.222 23 P C 1.201 178.471 177.300 -0.049 0.000 1.157 23 P CA 1.907 64.963 63.100 -0.072 0.000 0.816 23 P CB -0.448 31.197 31.700 -0.092 0.000 0.813 24 K N -1.472 118.887 120.400 -0.068 0.000 1.985 24 K HA -0.252 4.046 4.320 -0.036 0.000 0.210 24 K C 2.329 178.949 176.600 0.034 0.000 1.047 24 K CA 2.767 59.035 56.287 -0.031 0.000 0.932 24 K CB -0.841 31.630 32.500 -0.048 0.000 0.716 24 K HN 0.011 8.195 8.250 -0.111 0.000 0.439 25 I N -3.605 116.994 120.570 0.048 0.000 2.162 25 I HA -0.357 3.902 4.170 0.148 0.000 0.238 25 I C 1.912 178.105 176.117 0.128 0.000 1.076 25 I CA 3.260 64.615 61.300 0.090 0.000 1.353 25 I CB -0.514 37.498 38.000 0.022 0.000 1.063 25 I HN -0.843 7.385 8.210 0.029 0.000 0.408 26 K N 0.163 120.600 120.400 0.062 0.000 2.218 26 K HA -0.314 4.208 4.320 0.110 -0.137 0.205 26 K C 2.312 178.955 176.600 0.071 0.000 1.046 26 K CA 2.708 59.038 56.287 0.072 0.000 0.933 26 K CB -0.801 31.711 32.500 0.020 0.000 0.728 26 K HN -0.435 7.829 8.250 0.023 0.000 0.454 27 G N -1.547 107.280 108.800 0.045 0.000 2.453 27 G HA2 -0.228 3.736 3.960 0.007 0.000 0.215 27 G HA3 -0.228 3.811 3.960 0.007 -0.074 0.215 27 G C 1.353 176.266 174.900 0.020 0.000 1.201 27 G CA 1.791 46.903 45.100 0.020 0.000 0.784 27 G HN -0.066 8.018 8.290 0.035 0.227 0.545 28 E N -0.674 119.556 120.200 0.049 0.000 2.516 28 E HA -0.094 4.216 4.350 -0.066 0.000 0.199 28 E C -0.115 176.360 176.600 -0.210 0.000 1.069 28 E CA 0.790 57.172 56.400 -0.030 0.000 0.876 28 E CB 0.421 30.148 29.700 0.045 0.000 0.843 28 E HN -0.568 7.844 8.360 0.087 0.000 0.530 29 H N -1.283 117.788 119.070 0.001 0.000 2.439 29 H HA 0.363 4.922 4.556 0.005 0.000 0.228 29 H C -2.343 172.986 175.328 0.002 0.000 1.423 29 H CA -3.061 52.989 56.048 0.004 0.000 1.386 29 H CB 0.754 30.522 29.762 0.009 0.000 1.641 29 H HN -0.290 7.933 8.280 0.150 0.147 0.508 30 P HA 0.048 4.563 4.420 0.037 -0.073 0.244 30 P C -0.421 176.902 177.300 0.039 0.000 1.723 30 P CA 0.370 63.489 63.100 0.032 0.000 1.110 30 P CB -1.807 29.896 31.700 0.005 0.000 1.972 31 G N 0.670 109.504 108.800 0.057 0.000 3.198 31 G HA2 -0.154 3.828 3.960 0.036 0.000 0.228 31 G HA3 -0.154 3.832 3.960 0.043 0.000 0.228 31 G C -1.475 173.460 174.900 0.058 0.000 1.499 31 G CA 0.121 45.250 45.100 0.048 0.000 1.104 31 G HN 0.159 8.456 8.290 0.072 0.036 0.563 32 L N -1.061 120.197 121.223 0.058 0.000 2.439 32 L HA 0.073 4.441 4.340 0.047 0.000 0.261 32 L C -0.259 176.630 176.870 0.031 0.000 1.153 32 L CA -0.259 54.607 54.840 0.042 0.000 0.808 32 L CB 1.079 43.153 42.059 0.025 0.000 1.126 32 L HN -0.506 7.759 8.230 0.057 0.000 0.460 33 S N -0.266 115.449 115.700 0.024 0.000 2.585 33 S HA 0.162 4.647 4.470 0.025 0.000 0.277 33 S C 1.230 175.847 174.600 0.027 0.000 1.241 33 S CA -1.238 56.976 58.200 0.024 0.000 1.041 33 S CB 1.486 64.698 63.200 0.020 0.000 0.987 33 S HN -0.209 8.113 8.310 0.019 0.000 0.512 34 I N 3.284 123.873 120.570 0.031 0.000 2.290 34 I HA -0.526 3.672 4.170 0.048 0.000 0.253 34 I C 1.832 177.975 176.117 0.044 0.000 1.112 34 I CA 3.492 64.817 61.300 0.041 0.000 1.377 34 I CB -0.725 37.299 38.000 0.040 0.000 1.060 34 I HN 0.647 8.874 8.210 0.028 0.000 0.428 35 G N -1.750 107.069 108.800 0.031 0.000 2.414 35 G HA2 -0.290 3.688 3.960 0.030 0.000 0.215 35 G HA3 -0.290 3.682 3.960 0.019 0.000 0.215 35 G C 1.280 176.198 174.900 0.030 0.000 1.188 35 G CA 2.018 47.135 45.100 0.028 0.000 0.783 35 G HN 0.183 8.461 8.290 0.026 0.027 0.537 36 D N 2.422 122.834 120.400 0.020 0.000 2.117 36 D HA -0.166 4.477 4.640 0.005 0.000 0.197 36 D C 2.429 178.739 176.300 0.018 0.000 0.987 36 D CA 3.324 57.328 54.000 0.007 0.000 0.829 36 D CB 0.091 40.883 40.800 -0.014 0.000 0.961 36 D HN -0.806 7.506 8.370 0.018 0.068 0.460 37 V N 0.564 120.494 119.914 0.027 0.000 2.220 37 V HA -0.551 3.577 4.120 0.013 0.000 0.246 37 V C 1.569 177.715 176.094 0.086 0.000 1.049 37 V CA 4.598 66.920 62.300 0.035 0.000 1.003 37 V CB -0.360 31.484 31.823 0.035 0.000 0.634 37 V HN 0.145 8.351 8.190 0.026 0.000 0.444 38 A N -2.364 120.532 122.820 0.128 0.000 1.972 38 A HA -0.379 4.178 4.320 0.395 0.000 0.219 38 A C 2.141 179.854 177.584 0.216 0.000 1.169 38 A CA 2.999 55.190 52.037 0.256 0.000 0.635 38 A CB -0.664 18.462 19.000 0.209 0.000 0.810 38 A HN -0.295 7.915 8.150 0.100 0.000 0.446 39 K N -1.169 119.297 120.400 0.109 0.000 2.007 39 K HA -0.228 4.130 4.320 0.063 0.000 0.206 39 K C 2.496 179.153 176.600 0.095 0.000 1.047 39 K CA 2.869 59.201 56.287 0.075 0.000 0.937 39 K CB -0.374 32.146 32.500 0.034 0.000 0.718 39 K HN 0.164 8.252 8.250 0.082 0.210 0.438 40 K N -0.133 120.311 120.400 0.073 0.000 2.074 40 K HA -0.313 4.034 4.320 0.045 0.000 0.209 40 K C 2.591 179.267 176.600 0.128 0.000 1.048 40 K CA 3.000 59.325 56.287 0.064 0.000 0.926 40 K CB -0.318 32.193 32.500 0.019 0.000 0.713 40 K HN 0.069 8.237 8.250 0.054 0.114 0.444 41 L N -2.925 118.410 121.223 0.186 0.000 2.109 41 L HA -0.198 4.329 4.340 0.312 0.000 0.207 41 L C 2.041 179.161 176.870 0.417 0.000 1.086 41 L CA 2.746 57.761 54.840 0.292 0.000 0.760 41 L CB -0.635 41.504 42.059 0.132 0.000 0.910 41 L HN 0.046 8.371 8.230 0.162 0.002 0.437 42 G N -1.594 107.458 108.800 0.420 0.000 2.443 42 G HA2 -0.316 3.817 3.960 0.287 0.000 0.219 42 G HA3 -0.316 3.732 3.960 0.093 -0.032 0.219 42 G C 1.629 176.627 174.900 0.164 0.000 1.131 42 G CA 1.956 47.205 45.100 0.248 0.000 0.775 42 G HN 0.279 8.558 8.290 0.352 0.222 0.547 43 E N 2.423 122.700 120.200 0.128 0.000 2.033 43 E HA -0.144 4.233 4.350 0.046 0.000 0.189 43 E C 2.358 178.992 176.600 0.057 0.000 0.979 43 E CA 2.522 58.963 56.400 0.069 0.000 0.802 43 E CB -0.249 29.481 29.700 0.049 0.000 0.763 43 E HN 0.144 8.346 8.360 0.142 0.243 0.449 44 M N -0.059 119.589 119.600 0.080 0.000 2.086 44 M HA -0.386 4.098 4.480 0.006 0.000 0.261 44 M C 2.081 178.370 176.300 -0.017 0.000 1.067 44 M CA 4.336 59.660 55.300 0.040 0.000 1.116 44 M CB 0.055 32.687 32.600 0.053 0.000 1.348 44 M HN -0.006 8.351 8.290 0.112 0.000 0.407 45 W N -0.945 120.147 121.300 -0.347 0.000 2.315 45 W HA -0.396 3.647 4.660 -1.029 0.000 0.323 45 W C 2.002 178.339 176.519 -0.303 0.000 1.233 45 W CA 3.185 60.139 57.345 -0.652 0.000 1.267 45 W CB -0.264 28.859 29.460 -0.563 0.000 1.160 45 W HN 0.595 8.740 8.180 0.126 0.110 0.474 46 N N -1.484 117.198 118.700 -0.030 0.000 2.132 46 N HA -0.381 4.234 4.740 -0.209 0.000 0.191 46 N C 2.140 177.540 175.510 -0.184 0.000 1.015 46 N CA 3.205 56.177 53.050 -0.130 0.000 0.864 46 N CB -0.525 37.953 38.487 -0.016 0.000 1.006 46 N HN -0.357 8.023 8.380 0.176 0.105 0.430 47 N N -1.487 117.135 118.700 -0.131 0.000 2.354 47 N HA -0.085 4.597 4.740 -0.097 0.000 0.179 47 N C 0.577 175.998 175.510 -0.147 0.000 1.021 47 N CA 1.027 54.012 53.050 -0.109 0.000 0.887 47 N CB 0.307 38.762 38.487 -0.054 0.000 0.974 47 N HN -0.218 7.997 8.380 -0.085 0.114 0.437 48 T N 3.432 117.853 114.554 -0.221 0.000 2.831 48 T HA -0.219 4.074 4.350 -0.095 0.000 0.291 48 T C -0.909 173.647 174.700 -0.240 0.000 0.981 48 T CA 2.327 64.298 62.100 -0.215 0.000 1.174 48 T CB -0.009 68.662 68.868 -0.328 0.000 0.929 48 T HN -0.061 7.770 8.240 -0.258 0.254 0.532 49 A N 6.995 129.738 122.820 -0.128 0.000 2.586 49 A HA -0.249 4.002 4.320 -0.114 0.000 0.231 49 A C 0.707 178.202 177.584 -0.148 0.000 1.055 49 A CA 0.870 52.840 52.037 -0.112 0.000 0.756 49 A CB 0.961 19.929 19.000 -0.053 0.000 0.988 49 A HN 0.393 8.499 8.150 -0.074 0.000 0.509 50 A N 2.496 125.235 122.820 -0.135 0.000 1.908 50 A HA -0.274 3.928 4.320 -0.198 0.000 0.218 50 A C 1.900 179.437 177.584 -0.078 0.000 1.181 50 A CA 2.898 54.856 52.037 -0.132 0.000 0.627 50 A CB -0.528 18.416 19.000 -0.093 0.000 0.818 50 A HN 0.603 8.684 8.150 -0.114 0.000 0.445 51 D N -2.354 118.017 120.400 -0.048 0.000 2.263 51 D HA -0.198 4.434 4.640 -0.013 0.000 0.208 51 D C 0.728 177.027 176.300 -0.002 0.000 0.971 51 D CA 2.456 56.444 54.000 -0.019 0.000 0.867 51 D CB -0.802 39.990 40.800 -0.013 0.000 0.929 51 D HN 0.281 8.620 8.370 -0.051 0.000 0.492 52 D N -2.150 118.246 120.400 -0.007 0.000 2.333 52 D HA 0.015 4.690 4.640 0.057 0.000 0.208 52 D C 0.314 176.676 176.300 0.103 0.000 0.984 52 D CA 0.805 54.833 54.000 0.048 0.000 0.873 52 D CB 0.533 41.365 40.800 0.055 0.000 0.935 52 D HN -0.441 7.725 8.370 -0.039 0.180 0.521 53 K N -1.286 119.118 120.400 0.007 0.000 2.365 53 K HA -0.082 4.376 4.320 0.231 0.000 0.197 53 K C 1.667 178.381 176.600 0.190 0.000 1.042 53 K CA 1.656 57.974 56.287 0.052 0.000 0.987 53 K CB 0.117 32.462 32.500 -0.259 0.000 0.779 53 K HN -0.351 7.681 8.250 -0.064 0.180 0.484 54 Q N 0.051 119.908 119.800 0.095 0.000 2.029 54 Q HA -0.263 4.128 4.340 0.085 0.000 0.209 54 Q C -0.786 175.267 176.000 0.088 0.000 0.999 54 Q CA 5.583 61.435 55.803 0.081 0.000 0.857 54 Q CB -2.015 26.745 28.738 0.037 0.000 0.926 54 Q HN -0.446 7.807 8.270 0.050 0.048 0.415 55 P HA -0.245 4.146 4.420 -0.049 0.000 0.216 55 P C 1.493 178.762 177.300 -0.051 0.000 1.154 55 P CA 3.174 66.222 63.100 -0.085 0.000 0.865 55 P CB -0.600 30.946 31.700 -0.257 0.000 0.789 56 Y N -3.291 117.124 120.300 0.191 0.000 2.133 56 Y HA -0.400 4.270 4.550 0.200 0.000 0.287 56 Y C 2.302 178.322 175.900 0.201 0.000 1.134 56 Y CA 3.952 62.196 58.100 0.241 0.000 1.133 56 Y CB -0.708 38.009 38.460 0.428 0.000 0.987 56 Y HN -0.945 7.434 8.280 0.176 0.007 0.502 57 E N -0.875 119.546 120.200 0.369 0.000 2.153 57 E HA -0.391 4.108 4.350 0.249 0.000 0.194 57 E C 2.417 179.111 176.600 0.157 0.000 0.988 57 E CA 2.689 59.234 56.400 0.241 0.000 0.811 57 E CB -0.847 28.972 29.700 0.198 0.000 0.746 57 E HN 0.027 8.625 8.360 0.396 0.000 0.466 58 K N -0.090 120.389 120.400 0.132 0.000 2.031 58 K HA -0.266 4.099 4.320 0.075 0.000 0.205 58 K C 2.044 178.690 176.600 0.078 0.000 1.049 58 K CA 2.343 58.680 56.287 0.083 0.000 0.939 58 K CB -0.153 32.379 32.500 0.054 0.000 0.717 58 K HN 0.336 8.549 8.250 0.148 0.126 0.438 59 K N -0.752 119.700 120.400 0.085 0.000 2.009 59 K HA -0.359 3.992 4.320 0.052 0.000 0.210 59 K C 1.995 178.647 176.600 0.087 0.000 1.049 59 K CA 3.371 59.703 56.287 0.076 0.000 0.929 59 K CB 0.010 32.560 32.500 0.083 0.000 0.714 59 K HN -0.096 8.029 8.250 0.096 0.182 0.440 60 A N -2.553 120.336 122.820 0.115 0.000 1.940 60 A HA -0.209 4.156 4.320 0.076 0.000 0.219 60 A C 2.059 179.685 177.584 0.070 0.000 1.176 60 A CA 2.815 54.907 52.037 0.092 0.000 0.631 60 A CB -0.845 18.222 19.000 0.111 0.000 0.814 60 A HN -0.272 7.970 8.150 0.153 0.000 0.446 61 A N -2.331 120.535 122.820 0.077 0.000 1.969 61 A HA -0.261 4.096 4.320 0.061 0.000 0.218 61 A C 2.119 179.739 177.584 0.059 0.000 1.169 61 A CA 2.810 54.886 52.037 0.065 0.000 0.635 61 A CB -0.884 18.154 19.000 0.064 0.000 0.810 61 A HN -0.362 7.737 8.150 0.091 0.105 0.445 62 K N -0.937 119.497 120.400 0.057 0.000 1.984 62 K HA -0.152 4.197 4.320 0.049 0.000 0.209 62 K C 2.655 179.291 176.600 0.059 0.000 1.046 62 K CA 2.592 58.911 56.287 0.052 0.000 0.934 62 K CB 0.064 32.591 32.500 0.046 0.000 0.717 62 K HN -0.302 7.860 8.250 0.061 0.125 0.438 63 L N -5.093 116.166 121.223 0.059 0.000 2.362 63 L HA -0.161 4.224 4.340 0.074 0.000 0.219 63 L C 1.676 178.599 176.870 0.089 0.000 1.134 63 L CA 2.876 57.757 54.840 0.068 0.000 0.807 63 L CB -1.016 41.075 42.059 0.053 0.000 0.927 63 L HN -0.494 7.770 8.230 0.057 0.000 0.447 64 K N 0.791 121.236 120.400 0.075 0.000 2.025 64 K HA -0.431 3.947 4.320 0.096 0.000 0.207 64 K C 1.803 178.487 176.600 0.139 0.000 1.049 64 K CA 4.040 60.385 56.287 0.098 0.000 0.933 64 K CB -0.239 32.302 32.500 0.067 0.000 0.714 64 K HN -0.226 7.908 8.250 0.062 0.153 0.438 65 E N -2.200 118.059 120.200 0.098 0.000 2.085 65 E HA -0.397 4.002 4.350 0.082 0.000 0.194 65 E C 1.970 178.626 176.600 0.093 0.000 0.994 65 E CA 2.915 59.366 56.400 0.085 0.000 0.801 65 E CB -0.220 29.516 29.700 0.061 0.000 0.743 65 E HN -0.717 7.691 8.360 0.081 0.000 0.453 66 K N -1.998 118.463 120.400 0.102 0.000 2.057 66 K HA -0.274 4.088 4.320 0.069 0.000 0.206 66 K C 2.000 178.681 176.600 0.134 0.000 1.050 66 K CA 2.372 58.718 56.287 0.098 0.000 0.935 66 K CB 0.124 32.681 32.500 0.095 0.000 0.715 66 K HN -0.891 7.415 8.250 0.098 0.003 0.439 67 Y N 0.360 120.679 120.300 0.033 0.000 2.079 67 Y HA -0.455 4.119 4.550 0.040 0.000 0.267 67 Y C 1.921 177.843 175.900 0.038 0.000 1.104 67 Y CA 3.377 61.498 58.100 0.036 0.000 1.086 67 Y CB 0.217 38.696 38.460 0.032 0.000 0.989 67 Y HN -0.159 8.199 8.280 0.260 0.079 0.477 68 E N -2.867 117.426 120.200 0.155 0.000 2.444 68 E HA -0.509 3.765 4.350 -0.127 0.000 0.204 68 E C 2.261 178.844 176.600 -0.029 0.000 1.049 68 E CA 2.518 58.923 56.400 0.007 0.000 0.872 68 E CB -0.980 28.788 29.700 0.112 0.000 0.791 68 E HN -0.297 8.303 8.360 0.400 0.000 0.548 69 K N -0.618 119.777 120.400 -0.008 0.000 2.063 69 K HA -0.260 4.064 4.320 0.007 0.000 0.208 69 K C 1.004 177.584 176.600 -0.032 0.000 1.048 69 K CA 2.677 58.961 56.287 -0.006 0.000 0.928 69 K CB -0.093 32.414 32.500 0.012 0.000 0.713 69 K HN -0.540 7.492 8.250 0.026 0.233 0.442 70 D N -3.764 116.594 120.400 -0.070 0.000 2.455 70 D HA 0.122 4.739 4.640 -0.039 0.000 0.228 70 D C 1.946 178.198 176.300 -0.080 0.000 1.070 70 D CA 1.217 55.178 54.000 -0.064 0.000 0.881 70 D CB 0.950 41.714 40.800 -0.060 0.000 1.087 70 D HN -0.411 7.898 8.370 -0.102 0.000 0.498 71 I N -0.035 120.429 120.570 -0.176 0.000 2.423 71 I HA -0.406 3.762 4.170 -0.004 0.000 0.254 71 I C 1.778 177.875 176.117 -0.033 0.000 1.151 71 I CA 1.101 62.310 61.300 -0.152 0.000 1.421 71 I CB -1.903 35.799 38.000 -0.497 0.000 1.079 71 I HN -0.602 7.450 8.210 -0.263 0.000 0.431 72 A N 0.913 123.706 122.820 -0.046 0.000 1.915 72 A HA -0.394 3.921 4.320 -0.009 0.000 0.220 72 A C 1.233 178.830 177.584 0.021 0.000 1.198 72 A CA 2.760 54.792 52.037 -0.008 0.000 0.647 72 A CB -0.828 18.168 19.000 -0.007 0.000 0.825 72 A HN -0.556 7.519 8.150 -0.073 0.032 0.456 73 A N -2.834 120.001 122.820 0.026 0.000 1.969 73 A HA -0.172 4.165 4.320 0.029 0.000 0.218 73 A C 0.362 178.006 177.584 0.101 0.000 1.169 73 A CA 1.020 53.080 52.037 0.038 0.000 0.635 73 A CB -0.034 18.972 19.000 0.010 0.000 0.810 73 A HN -0.401 7.753 8.150 0.008 0.000 0.445 74 Y N -0.203 120.064 120.300 -0.055 0.000 2.926 74 Y HA -0.171 4.359 4.550 -0.033 0.000 0.506 74 Y C -0.028 175.853 175.900 -0.031 0.000 1.476 74 Y CA -0.851 57.222 58.100 -0.046 0.000 2.159 74 Y CB 0.489 38.906 38.460 -0.073 0.000 1.794 74 Y HN -0.628 7.607 8.280 0.153 0.136 0.668 75 R N 0.445 120.888 120.500 -0.096 0.000 2.486 75 R HA -0.235 4.066 4.340 -0.065 0.000 0.303 75 R C -1.899 174.347 176.300 -0.089 0.000 0.958 75 R CA 1.234 57.211 56.100 -0.205 0.000 1.077 75 R CB -0.399 29.608 30.300 -0.488 0.000 0.921 75 R HN 0.222 7.960 8.270 -0.887 0.000 0.406 76 A N 2.794 125.594 122.820 -0.032 0.000 2.483 76 A HA 0.148 4.453 4.320 -0.024 0.000 0.306 76 A C -1.529 176.052 177.584 -0.006 0.000 1.137 76 A CA -0.821 51.206 52.037 -0.015 0.000 0.626 76 A CB 1.984 20.985 19.000 0.002 0.000 1.352 76 A HN -0.118 8.021 8.150 -0.018 0.000 0.508 77 K N 0.000 120.400 120.400 -0.000 0.000 0.000 77 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 77 K CA 0.000 56.288 56.287 0.001 0.000 0.000 77 K CB 0.000 32.502 32.500 0.004 0.000 0.000 77 K HN 0.000 8.251 8.250 0.001 0.000 0.000