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 1ehj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVVTYENKK GNVTFDHKAH AEKLGCDACH EGTPAKIAID KKSAHKDACK DATA SEQUENCE TCHKSNNGPT KCGGCHIK 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 A HA 0.000 4.242 4.320 -0.130 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 D N -1.565 118.859 120.400 0.040 0.000 2.323 2 D HA 0.062 4.805 4.640 0.171 0.000 0.218 2 D C -0.062 176.260 176.300 0.037 0.000 0.973 2 D CA 1.426 55.475 54.000 0.081 0.000 0.890 2 D CB 1.021 41.843 40.800 0.037 0.000 1.011 2 D HN 0.100 8.464 8.370 -0.009 0.000 0.499 3 V N -0.340 119.536 119.914 -0.063 0.000 2.604 3 V HA 0.382 4.569 4.120 -0.157 -0.161 0.305 3 V C -1.647 174.243 176.094 -0.341 0.000 1.043 3 V CA -1.361 60.843 62.300 -0.159 0.000 0.888 3 V CB 2.745 34.515 31.823 -0.089 0.000 0.995 3 V HN -0.683 7.467 8.190 -0.066 0.000 0.429 4 V N 8.863 128.359 119.914 -0.697 0.000 3.074 4 V HA 0.474 4.290 4.120 -0.506 0.000 0.314 4 V C -2.126 173.558 176.094 -0.683 0.000 1.117 4 V CA -2.222 59.567 62.300 -0.852 0.000 1.014 4 V CB 4.275 35.301 31.823 -1.327 0.000 1.057 4 V HN 0.682 8.375 8.190 -0.828 0.000 0.438 5 T N 1.337 115.686 114.554 -0.342 0.000 2.912 5 T HA 0.513 5.111 4.350 0.161 -0.152 0.299 5 T C -0.783 173.899 174.700 -0.030 0.000 1.052 5 T CA -1.809 60.269 62.100 -0.038 0.000 0.996 5 T CB 1.571 70.448 68.868 0.016 0.000 1.070 5 T HN -0.122 7.921 8.240 -0.329 0.000 0.465 6 Y N 6.086 126.551 120.300 0.276 0.000 2.624 6 Y HA -0.069 4.563 4.550 0.137 0.000 0.354 6 Y C -0.258 175.702 175.900 0.101 0.000 1.051 6 Y CA -0.694 57.497 58.100 0.152 0.000 1.377 6 Y CB -0.532 37.984 38.460 0.093 0.000 1.168 6 Y HN 0.461 9.032 8.280 0.485 0.000 0.525 7 E N 4.292 124.587 120.200 0.157 0.000 1.858 7 E HA -0.142 4.286 4.350 0.129 0.000 0.278 7 E C -1.182 175.500 176.600 0.137 0.000 1.172 7 E CA -0.383 56.091 56.400 0.124 0.000 1.127 7 E CB -2.064 27.677 29.700 0.069 0.000 1.084 7 E HN 0.270 8.690 8.360 0.099 0.000 0.455 8 N N 3.082 121.886 118.700 0.173 0.000 2.434 8 N HA -0.018 4.796 4.740 0.124 0.000 0.266 8 N C -0.183 175.400 175.510 0.122 0.000 1.223 8 N CA -0.391 52.751 53.050 0.153 0.000 0.972 8 N CB 0.699 39.302 38.487 0.194 0.000 1.207 8 N HN -0.374 8.081 8.380 0.201 0.045 0.525 9 K N -1.254 119.195 120.400 0.081 0.000 2.025 9 K HA -0.226 4.123 4.320 0.049 0.000 0.207 9 K C 1.516 178.140 176.600 0.040 0.000 1.049 9 K CA 2.036 58.352 56.287 0.048 0.000 0.933 9 K CB -0.083 32.429 32.500 0.021 0.000 0.714 9 K HN 0.285 8.577 8.250 0.070 0.000 0.438 10 K N -3.159 117.253 120.400 0.020 0.000 2.015 10 K HA -0.207 4.079 4.320 -0.056 0.000 0.216 10 K C 0.586 177.206 176.600 0.032 0.000 1.052 10 K CA 1.097 57.357 56.287 -0.044 0.000 0.937 10 K CB 0.503 32.834 32.500 -0.281 0.000 0.719 10 K HN -0.239 8.093 8.250 0.028 -0.065 0.446 11 G N -2.457 106.427 108.800 0.141 0.000 2.093 11 G HA2 0.082 4.116 3.960 0.123 0.000 0.298 11 G HA3 0.082 4.149 3.960 0.178 0.000 0.298 11 G C -2.598 172.469 174.900 0.278 0.000 1.713 11 G CA -0.456 44.752 45.100 0.180 0.000 0.907 11 G HN -0.687 7.970 8.290 0.214 -0.239 0.702 12 N N 5.177 123.985 118.700 0.180 0.000 2.458 12 N HA -0.113 4.877 4.740 0.189 -0.137 0.258 12 N C -0.754 174.848 175.510 0.152 0.000 1.219 12 N CA 0.947 54.096 53.050 0.165 0.000 0.902 12 N CB 1.008 39.563 38.487 0.113 0.000 1.076 12 N HN 0.326 8.788 8.380 0.136 0.000 0.455 13 V N 5.673 125.678 119.914 0.150 0.000 2.320 13 V HA 0.216 4.579 4.120 0.023 -0.229 0.265 13 V C -0.163 176.084 176.094 0.254 0.000 1.048 13 V CA -0.732 61.628 62.300 0.100 0.000 0.865 13 V CB -0.266 31.542 31.823 -0.024 0.000 1.043 13 V HN 0.486 8.696 8.190 0.207 0.104 0.474 14 T N 10.591 125.263 114.554 0.196 0.000 2.930 14 T HA 0.069 4.648 4.350 0.148 -0.140 0.306 14 T C -0.800 174.122 174.700 0.370 0.000 1.045 14 T CA 2.118 64.340 62.100 0.202 0.000 1.134 14 T CB 0.476 69.413 68.868 0.115 0.000 0.961 14 T HN -0.136 8.188 8.240 0.139 0.000 0.545 15 F N 1.563 121.556 119.950 0.072 0.000 2.671 15 F HA 0.429 5.040 4.527 0.140 0.000 0.332 15 F C -1.698 174.176 175.800 0.124 0.000 1.189 15 F CA -2.324 55.729 58.000 0.089 0.000 0.988 15 F CB 2.436 41.451 39.000 0.024 0.000 1.258 15 F HN 0.666 8.968 8.300 0.005 0.000 0.471 16 D N 7.492 128.065 120.400 0.288 0.000 2.540 16 D HA -0.111 4.680 4.640 0.101 -0.091 0.237 16 D C 0.871 177.392 176.300 0.369 0.000 1.181 16 D CA 0.773 54.917 54.000 0.240 0.000 1.119 16 D CB -1.622 39.307 40.800 0.215 0.000 1.119 16 D HN 0.322 8.898 8.370 0.344 0.000 0.498 17 H N 7.170 126.315 119.070 0.124 0.000 2.255 17 H HA -0.548 4.166 4.556 0.264 0.000 0.290 17 H C 1.191 176.626 175.328 0.179 0.000 1.087 17 H CA 4.342 60.489 56.048 0.165 0.000 1.213 17 H CB 0.716 30.488 29.762 0.017 0.000 1.349 17 H HN 0.252 8.552 8.280 0.114 0.048 0.487 18 K N -1.097 119.337 120.400 0.057 0.000 2.034 18 K HA -0.461 3.821 4.320 -0.063 0.000 0.214 18 K C 1.704 178.323 176.600 0.032 0.000 1.051 18 K CA 3.719 60.011 56.287 0.007 0.000 0.931 18 K CB -0.219 32.308 32.500 0.046 0.000 0.715 18 K HN 0.121 8.337 8.250 0.167 0.134 0.446 19 A N -1.175 121.694 122.820 0.082 0.000 1.859 19 A HA -0.276 4.242 4.320 0.014 -0.190 0.217 19 A C 2.520 180.125 177.584 0.034 0.000 1.198 19 A CA 2.913 54.977 52.037 0.046 0.000 0.629 19 A CB -1.007 18.016 19.000 0.039 0.000 0.830 19 A HN 0.118 8.336 8.150 0.113 0.000 0.446 20 H N -0.925 118.165 119.070 0.033 0.000 2.353 20 H HA -0.407 4.177 4.556 0.045 0.000 0.298 20 H C 2.547 177.873 175.328 -0.004 0.000 1.103 20 H CA 4.443 60.513 56.048 0.036 0.000 1.293 20 H CB -0.430 29.380 29.762 0.080 0.000 1.372 20 H HN 0.242 8.761 8.280 0.398 0.000 0.501 21 A N -0.629 122.234 122.820 0.072 0.000 1.858 21 A HA -0.402 3.930 4.320 0.020 0.000 0.216 21 A C 1.911 179.500 177.584 0.009 0.000 1.190 21 A CA 3.455 55.492 52.037 -0.001 0.000 0.617 21 A CB -0.566 18.373 19.000 -0.101 0.000 0.827 21 A HN 0.329 8.409 8.150 0.066 0.109 0.443 22 E N -2.921 117.281 120.200 0.003 0.000 2.107 22 E HA -0.267 4.084 4.350 0.000 0.000 0.191 22 E C 2.377 178.976 176.600 -0.002 0.000 0.982 22 E CA 1.962 58.361 56.400 -0.001 0.000 0.809 22 E CB -0.252 29.446 29.700 -0.003 0.000 0.756 22 E HN -0.017 8.346 8.360 0.003 0.000 0.459 23 K N -1.092 119.302 120.400 -0.010 0.000 2.009 23 K HA -0.222 4.085 4.320 -0.021 0.000 0.210 23 K C 1.624 178.222 176.600 -0.004 0.000 1.049 23 K CA 2.096 58.370 56.287 -0.021 0.000 0.929 23 K CB 0.221 32.686 32.500 -0.058 0.000 0.714 23 K HN 0.003 8.246 8.250 -0.011 0.000 0.440 24 L N -5.839 115.392 121.223 0.014 0.000 2.185 24 L HA -0.021 4.331 4.340 0.020 0.000 0.198 24 L C 1.421 178.307 176.870 0.028 0.000 1.079 24 L CA 0.902 55.759 54.840 0.028 0.000 0.780 24 L CB 0.921 43.014 42.059 0.057 0.000 0.955 24 L HN -0.039 8.096 8.230 0.023 0.109 0.462 25 G N -4.675 104.144 108.800 0.032 0.000 2.725 25 G HA2 -0.114 3.845 3.960 0.020 0.000 0.100 25 G HA3 -0.114 3.958 3.960 0.029 -0.094 0.100 25 G C -1.945 172.978 174.900 0.038 0.000 2.315 25 G CA 0.140 45.257 45.100 0.029 0.000 1.153 25 G HN 0.132 8.336 8.290 0.035 0.107 0.325 26 C N 0.238 119.573 119.300 0.059 0.000 5.382 26 C HA -0.057 4.473 4.460 0.116 0.000 0.329 26 C C -0.711 174.352 174.990 0.122 0.000 0.673 26 C CA 1.475 60.552 59.018 0.097 0.000 2.311 26 C CB 0.082 27.867 27.740 0.075 0.000 2.104 26 C HN 0.226 8.489 8.230 0.055 0.000 0.328 27 D N 2.834 123.284 120.400 0.082 0.000 2.242 27 D HA -0.386 4.408 4.640 0.073 -0.111 0.190 27 D C 0.958 177.289 176.300 0.052 0.000 1.012 27 D CA 2.850 56.889 54.000 0.065 0.000 0.875 27 D CB -1.512 39.314 40.800 0.043 0.000 0.922 27 D HN 0.224 8.632 8.370 0.063 0.000 0.448 28 A N -2.230 120.618 122.820 0.046 0.000 1.954 28 A HA -0.362 3.974 4.320 0.026 0.000 0.222 28 A C 0.358 177.941 177.584 -0.003 0.000 1.199 28 A CA 2.153 54.209 52.037 0.031 0.000 0.657 28 A CB -0.332 18.700 19.000 0.053 0.000 0.823 28 A HN 0.113 8.284 8.150 0.051 0.009 0.463 29 C N -6.294 112.991 119.300 -0.024 0.000 3.095 29 C HA 0.090 4.470 4.460 -0.133 0.000 0.472 29 C C -0.219 174.669 174.990 -0.169 0.000 1.348 29 C CA -0.174 58.751 59.018 -0.157 0.000 2.206 29 C CB 2.029 29.600 27.740 -0.283 0.000 3.088 29 C HN -0.305 7.810 8.230 0.029 0.132 0.599 30 H N 1.654 120.746 119.070 0.038 0.000 2.697 30 H HA 0.291 4.869 4.556 0.038 0.000 0.270 30 H C -0.272 175.073 175.328 0.028 0.000 1.188 30 H CA -0.585 55.487 56.048 0.039 0.000 1.322 30 H CB -1.167 28.628 29.762 0.056 0.000 1.405 30 H HN 0.229 8.498 8.280 0.164 0.110 0.502 31 E N 6.088 126.364 120.200 0.126 0.000 2.008 31 E HA -0.237 4.154 4.350 0.068 0.000 0.191 31 E C 1.058 177.698 176.600 0.067 0.000 0.986 31 E CA 2.106 58.551 56.400 0.075 0.000 0.807 31 E CB -0.046 29.683 29.700 0.047 0.000 0.766 31 E HN 0.180 8.604 8.360 0.107 0.000 0.450 32 G N -0.009 108.830 108.800 0.065 0.000 2.456 32 G HA2 -0.163 3.818 3.960 0.035 0.000 0.213 32 G HA3 -0.163 3.823 3.960 0.042 0.000 0.213 32 G C -0.431 174.493 174.900 0.040 0.000 1.215 32 G CA 0.616 45.743 45.100 0.045 0.000 0.805 32 G HN 0.153 8.485 8.290 0.071 0.000 0.537 33 T N -1.790 112.793 114.554 0.048 0.000 2.957 33 T HA 0.197 4.546 4.350 -0.002 0.000 0.336 33 T C -2.580 172.126 174.700 0.010 0.000 1.462 33 T CA -1.911 60.197 62.100 0.014 0.000 1.073 33 T CB 1.768 70.639 68.868 0.005 0.000 1.319 33 T HN -0.633 7.650 8.240 0.072 0.000 0.485 34 P HA 0.135 4.546 4.420 -0.015 0.000 0.280 34 P C -1.888 175.382 177.300 -0.049 0.000 1.244 34 P CA -0.356 62.602 63.100 -0.236 0.000 0.784 34 P CB 1.130 32.400 31.700 -0.717 0.000 0.913 35 A N 2.712 125.563 122.820 0.052 0.000 3.455 35 A HA 0.018 4.350 4.320 0.020 0.000 0.225 35 A C -1.211 176.420 177.584 0.079 0.000 1.052 35 A CA -0.486 51.579 52.037 0.046 0.000 1.005 35 A CB 0.335 19.359 19.000 0.040 0.000 1.318 35 A HN -0.223 8.016 8.150 0.148 0.000 0.639 36 K N -1.475 118.985 120.400 0.101 0.000 1.394 36 K HA -0.314 4.098 4.320 0.154 0.000 0.710 36 K C -0.970 175.752 176.600 0.204 0.000 1.860 36 K CA 0.947 57.319 56.287 0.141 0.000 1.178 36 K CB -0.236 32.317 32.500 0.089 0.000 2.111 36 K HN -0.312 7.987 8.250 0.081 0.000 0.526 37 I N -1.181 119.483 120.570 0.157 0.000 3.990 37 I HA 0.044 4.265 4.170 0.085 0.000 0.275 37 I C -0.100 176.057 176.117 0.067 0.000 1.157 37 I CA 0.254 61.607 61.300 0.088 0.000 1.338 37 I CB 1.116 39.121 38.000 0.008 0.000 1.588 37 I HN 0.300 8.600 8.210 0.151 0.000 0.441 38 A N 0.756 123.645 122.820 0.115 0.000 2.482 38 A HA -0.262 4.229 4.320 0.286 0.000 0.283 38 A C -1.218 176.372 177.584 0.010 0.000 1.411 38 A CA 0.321 52.441 52.037 0.138 0.000 0.725 38 A CB -1.985 17.071 19.000 0.094 0.000 1.140 38 A HN 0.046 8.292 8.150 0.159 0.000 0.375 39 I N 2.141 122.669 120.570 -0.069 0.000 2.347 39 I HA -0.051 3.983 4.170 -0.227 0.000 0.294 39 I C -0.633 175.104 176.117 -0.634 0.000 1.090 39 I CA -0.331 60.769 61.300 -0.335 0.000 1.314 39 I CB -1.482 36.294 38.000 -0.374 0.000 1.423 39 I HN 0.107 8.428 8.210 0.185 0.000 0.503 40 D N 7.084 127.263 120.400 -0.369 0.000 2.478 40 D HA 0.135 4.525 4.640 -0.418 0.000 0.263 40 D C 0.279 176.409 176.300 -0.284 0.000 1.153 40 D CA -1.094 52.712 54.000 -0.324 0.000 1.038 40 D CB 1.499 42.197 40.800 -0.170 0.000 1.120 40 D HN -0.395 7.828 8.370 -0.246 0.000 0.564 41 K N -1.335 118.922 120.400 -0.238 0.000 2.049 41 K HA -0.432 3.700 4.320 -0.313 0.000 0.219 41 K C 2.464 178.926 176.600 -0.231 0.000 1.056 41 K CA 3.411 59.532 56.287 -0.277 0.000 0.946 41 K CB -0.365 31.973 32.500 -0.271 0.000 0.723 41 K HN 0.312 8.435 8.250 -0.212 0.000 0.453 42 K N -0.889 119.415 120.400 -0.161 0.000 1.978 42 K HA -0.423 3.844 4.320 -0.089 0.000 0.214 42 K C 2.376 178.932 176.600 -0.074 0.000 1.049 42 K CA 3.317 59.544 56.287 -0.100 0.000 0.939 42 K CB -0.220 32.232 32.500 -0.080 0.000 0.721 42 K HN 0.026 8.634 8.250 -0.153 -0.450 0.441 43 S N 0.245 115.885 115.700 -0.099 0.000 2.359 43 S HA -0.418 4.006 4.470 -0.075 0.000 0.222 43 S C 2.061 176.602 174.600 -0.099 0.000 1.038 43 S CA 3.615 61.756 58.200 -0.099 0.000 1.051 43 S CB -0.513 62.612 63.200 -0.124 0.000 0.944 43 S HN 0.006 8.694 8.310 -0.117 -0.448 0.433 44 A N 2.605 125.346 122.820 -0.132 0.000 1.881 44 A HA -0.379 3.829 4.320 -0.188 0.000 0.219 44 A C 1.999 179.584 177.584 0.001 0.000 1.215 44 A CA 2.878 54.846 52.037 -0.114 0.000 0.648 44 A CB -0.915 18.010 19.000 -0.125 0.000 0.832 44 A HN 0.391 8.334 8.150 -0.176 0.101 0.455 45 H N -2.286 116.715 119.070 -0.115 0.000 2.462 45 H HA -0.214 4.303 4.556 -0.065 0.000 0.292 45 H C 2.531 177.818 175.328 -0.068 0.000 1.049 45 H CA 2.894 58.899 56.048 -0.072 0.000 1.334 45 H CB 0.457 30.195 29.762 -0.041 0.000 1.404 45 H HN 0.110 8.489 8.280 0.166 0.000 0.544 46 K N -0.929 119.499 120.400 0.046 0.000 2.019 46 K HA -0.108 4.222 4.320 0.017 0.000 0.209 46 K C -0.668 175.916 176.600 -0.027 0.000 1.032 46 K CA 2.063 58.353 56.287 0.005 0.000 0.947 46 K CB 0.883 33.377 32.500 -0.009 0.000 0.757 46 K HN -0.015 8.117 8.250 0.031 0.137 0.444 47 D N -2.732 117.640 120.400 -0.046 0.000 2.714 47 D HA 0.224 4.826 4.640 -0.063 0.000 0.264 47 D C -1.676 174.574 176.300 -0.084 0.000 1.231 47 D CA 0.232 54.197 54.000 -0.059 0.000 0.802 47 D CB 0.972 41.745 40.800 -0.044 0.000 1.319 47 D HN -0.374 7.966 8.370 -0.050 0.000 0.528 48 A N 0.280 123.030 122.820 -0.115 0.000 1.663 48 A HA 0.156 4.397 4.320 -0.133 0.000 0.152 48 A C -0.386 177.070 177.584 -0.213 0.000 1.634 48 A CA 1.241 53.186 52.037 -0.154 0.000 1.780 48 A CB 0.664 19.561 19.000 -0.173 0.000 1.649 48 A HN -0.277 7.804 8.150 -0.115 0.000 1.147 49 C N 0.300 119.441 119.300 -0.265 0.000 2.496 49 C HA -0.207 3.951 4.460 -0.504 0.000 0.281 49 C C 2.041 176.756 174.990 -0.459 0.000 1.250 49 C CA 1.644 60.413 59.018 -0.414 0.000 1.717 49 C CB -0.876 26.660 27.740 -0.339 0.000 2.082 49 C HN -0.156 7.937 8.230 -0.229 0.000 0.472 50 K N -1.467 118.772 120.400 -0.268 0.000 2.968 50 K HA -0.106 4.105 4.320 -0.182 0.000 0.249 50 K C -0.960 175.565 176.600 -0.126 0.000 1.062 50 K CA 0.581 56.752 56.287 -0.194 0.000 1.215 50 K CB -1.568 30.802 32.500 -0.216 0.000 1.097 50 K HN 0.136 8.152 8.250 -0.209 0.108 0.462 51 T N -0.942 113.534 114.554 -0.131 0.000 3.313 51 T HA 0.109 4.430 4.350 -0.047 0.000 0.266 51 T C 0.998 175.670 174.700 -0.047 0.000 0.987 51 T CA 1.944 64.002 62.100 -0.071 0.000 1.086 51 T CB 1.326 70.156 68.868 -0.063 0.000 1.159 51 T HN -0.273 7.721 8.240 -0.206 0.122 0.450 52 C N 3.634 122.888 119.300 -0.077 0.000 2.393 52 C HA -0.376 4.089 4.460 0.009 0.000 0.276 52 C C 1.859 176.907 174.990 0.097 0.000 1.215 52 C CA 4.489 63.502 59.018 -0.008 0.000 1.743 52 C CB -1.109 26.614 27.740 -0.029 0.000 2.044 52 C HN -0.398 7.752 8.230 -0.134 0.000 0.464 53 H N -2.394 116.680 119.070 0.007 0.000 2.456 53 H HA -0.384 4.182 4.556 0.017 0.000 0.296 53 H C 1.972 177.299 175.328 -0.002 0.000 1.079 53 H CA 1.976 58.029 56.048 0.009 0.000 1.322 53 H CB -0.313 29.455 29.762 0.010 0.000 1.388 53 H HN -0.445 7.764 8.280 -0.119 0.000 0.538 54 K N -0.855 119.611 120.400 0.110 0.000 2.052 54 K HA -0.357 3.994 4.320 0.050 0.000 0.215 54 K C 1.403 178.028 176.600 0.041 0.000 1.053 54 K CA 3.192 59.511 56.287 0.054 0.000 0.934 54 K CB -0.273 32.242 32.500 0.025 0.000 0.717 54 K HN -0.592 7.666 8.250 0.085 0.043 0.450 55 S N -3.957 111.767 115.700 0.040 0.000 2.558 55 S HA 0.007 4.487 4.470 0.018 0.000 0.217 55 S C 0.548 175.162 174.600 0.023 0.000 0.975 55 S CA 1.072 59.287 58.200 0.026 0.000 0.912 55 S CB 0.181 63.394 63.200 0.022 0.000 0.776 55 S HN -0.309 8.028 8.310 0.046 0.000 0.526 56 N N 0.392 119.111 118.700 0.032 0.000 2.508 56 N HA 0.087 4.830 4.740 0.005 0.000 0.186 56 N C -0.383 175.118 175.510 -0.015 0.000 1.034 56 N CA 1.564 54.621 53.050 0.012 0.000 0.885 56 N CB 1.802 40.305 38.487 0.027 0.000 1.135 56 N HN -0.056 8.150 8.380 0.055 0.207 0.435 57 N N -1.612 117.077 118.700 -0.019 0.000 2.732 57 N HA 0.171 4.895 4.740 -0.027 0.000 0.259 57 N C -2.217 173.286 175.510 -0.012 0.000 1.402 57 N CA -0.349 52.680 53.050 -0.036 0.000 0.829 57 N CB 2.959 41.395 38.487 -0.085 0.000 1.495 57 N HN 0.113 8.500 8.380 0.011 0.000 0.511 58 G N -0.941 107.852 108.800 -0.012 0.000 4.477 58 G HA2 0.226 4.192 3.960 0.010 0.000 0.319 58 G HA3 0.226 4.186 3.960 -0.000 0.000 0.319 58 G C -2.006 172.894 174.900 0.001 0.000 1.391 58 G CA -1.874 43.227 45.100 0.001 0.000 1.261 58 G HN 0.131 8.409 8.290 -0.019 0.000 0.556 59 P HA 0.105 4.532 4.420 0.011 0.000 0.269 59 P C -0.140 177.170 177.300 0.016 0.000 1.252 59 P CA -0.350 62.760 63.100 0.016 0.000 0.780 59 P CB 0.440 32.160 31.700 0.034 0.000 0.829 60 T N 1.404 115.964 114.554 0.011 0.000 2.781 60 T HA -0.121 4.232 4.350 0.005 0.000 0.252 60 T C 0.503 175.205 174.700 0.004 0.000 1.039 60 T CA 2.010 64.114 62.100 0.006 0.000 1.147 60 T CB 0.162 69.034 68.868 0.006 0.000 0.865 60 T HN 0.400 8.646 8.240 0.011 0.000 0.423 61 K N 1.160 121.565 120.400 0.008 0.000 2.315 61 K HA 0.138 4.459 4.320 0.003 0.000 0.215 61 K C 0.410 177.018 176.600 0.014 0.000 1.047 61 K CA 0.308 56.601 56.287 0.009 0.000 1.020 61 K CB 0.522 33.029 32.500 0.011 0.000 1.211 61 K HN 0.207 8.464 8.250 0.011 0.000 0.462 62 C N -2.556 116.763 119.300 0.032 0.000 3.455 62 C HA 0.273 4.775 4.460 0.070 0.000 0.357 62 C C 0.942 175.979 174.990 0.078 0.000 3.109 62 C CA -0.849 58.208 59.018 0.064 0.000 1.483 62 C CB 1.510 29.289 27.740 0.065 0.000 3.542 62 C HN 0.010 8.257 8.230 0.029 0.000 0.511 63 G N 2.543 111.413 108.800 0.117 0.000 2.550 63 G HA2 -0.373 3.788 3.960 0.117 0.000 0.233 63 G HA3 -0.373 3.629 3.960 0.070 0.000 0.233 63 G C 1.076 176.033 174.900 0.095 0.000 1.170 63 G CA 1.103 46.264 45.100 0.101 0.000 0.693 63 G HN 0.484 8.871 8.290 0.163 0.000 0.512 64 G N 0.294 109.142 108.800 0.080 0.000 2.597 64 G HA2 -0.349 3.634 3.960 0.039 0.000 0.222 64 G HA3 -0.349 3.656 3.960 0.075 0.000 0.222 64 G C 0.612 175.562 174.900 0.084 0.000 1.135 64 G CA 1.897 47.037 45.100 0.067 0.000 0.759 64 G HN -0.208 8.007 8.290 0.073 0.119 0.595 65 C N -4.049 115.303 119.300 0.087 0.000 2.508 65 C HA 0.157 4.670 4.460 0.089 0.000 0.407 65 C C 0.144 175.139 174.990 0.007 0.000 1.494 65 C CA -0.242 58.800 59.018 0.039 0.000 2.531 65 C CB 0.946 28.662 27.740 -0.040 0.000 2.480 65 C HN -0.404 7.869 8.230 0.107 0.021 0.614 66 H N 3.076 122.208 119.070 0.103 0.000 3.082 66 H HA -0.135 4.740 4.556 0.110 -0.253 0.275 66 H C 0.256 175.630 175.328 0.078 0.000 1.032 66 H CA 0.225 56.331 56.048 0.096 0.000 1.477 66 H CB -0.816 28.997 29.762 0.085 0.000 1.520 66 H HN -0.045 8.294 8.280 0.099 0.000 0.521 67 I N 7.005 127.675 120.570 0.167 0.000 2.382 67 I HA -0.196 4.036 4.170 0.104 0.000 0.297 67 I C -1.451 174.732 176.117 0.109 0.000 1.172 67 I CA -1.505 59.864 61.300 0.116 0.000 1.825 67 I CB -3.393 34.660 38.000 0.089 0.000 1.509 67 I HN 0.241 8.543 8.210 0.153 0.000 0.842 68 K N 0.000 120.466 120.400 0.110 0.000 0.000 68 K HA 0.000 4.356 4.320 0.061 0.000 0.000 68 K CA 0.000 56.333 56.287 0.076 0.000 0.000 68 K CB 0.000 32.544 32.500 0.073 0.000 0.000 68 K HN 0.000 8.285 8.250 0.126 0.041 0.000