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 2ahq_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYSLRTFFVR ESAEGLTQGE LMKLIKEIVE NEDKRKPYSD QEIANILKEK DATA SEQUENCE GFKVARRTVA KYREMLG 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 T HA 0.000 4.403 4.350 0.088 0.000 0.228 1 T C 0.000 174.918 174.700 0.363 0.000 1.109 1 T CA 0.000 62.227 62.100 0.211 0.000 1.349 1 T CB 0.000 68.975 68.868 0.178 0.000 0.612 2 Y N -1.792 118.523 120.300 0.024 0.000 2.599 2 Y HA 0.454 5.014 4.550 0.018 0.000 0.308 2 Y C -0.736 175.184 175.900 0.034 0.000 0.938 2 Y CA -0.449 57.667 58.100 0.027 0.000 0.927 2 Y CB -0.274 38.206 38.460 0.034 0.000 1.397 2 Y HN -0.185 7.965 8.280 -0.216 0.000 0.559 3 S N 3.034 118.199 115.700 -0.892 0.000 2.568 3 S HA -0.029 4.309 4.470 -0.219 0.000 0.282 3 S C -1.367 173.080 174.600 -0.255 0.000 1.338 3 S CA 1.238 59.132 58.200 -0.511 0.000 1.045 3 S CB 0.312 63.139 63.200 -0.621 0.000 0.873 3 S HN -0.295 6.797 8.310 -2.029 0.000 0.516 4 L N 1.749 122.855 121.223 -0.195 0.000 3.002 4 L HA 0.035 4.283 4.340 -0.153 0.000 0.267 4 L C -1.592 175.132 176.870 -0.243 0.000 0.997 4 L CA 0.339 55.076 54.840 -0.171 0.000 0.961 4 L CB 2.124 44.115 42.059 -0.112 0.000 1.502 4 L HN -0.038 8.066 8.230 -0.209 0.000 0.408 5 R N -0.363 120.022 120.500 -0.191 0.000 3.645 5 R HA -0.164 4.091 4.340 -0.141 0.000 0.571 5 R C -1.245 174.857 176.300 -0.330 0.000 0.241 5 R CA 0.502 56.477 56.100 -0.208 0.000 1.765 5 R CB -0.260 29.927 30.300 -0.188 0.000 0.977 5 R HN 0.015 8.203 8.270 -0.138 0.000 0.578 6 T N -2.483 111.924 114.554 -0.246 0.000 2.793 6 T HA 0.029 4.266 4.350 -0.190 0.000 0.299 6 T C -0.791 173.686 174.700 -0.372 0.000 1.038 6 T CA -0.272 61.701 62.100 -0.212 0.000 0.948 6 T CB 0.621 69.457 68.868 -0.052 0.000 1.231 6 T HN -0.057 8.087 8.240 -0.159 0.000 0.538 7 F N 0.399 120.405 119.950 0.093 0.000 2.500 7 F HA 0.165 4.755 4.527 0.105 0.000 0.349 7 F C -1.264 174.678 175.800 0.237 0.000 1.127 7 F CA -0.192 57.882 58.000 0.122 0.000 0.998 7 F CB 0.802 39.857 39.000 0.091 0.000 1.237 7 F HN 0.080 8.523 8.300 0.239 0.000 0.439 8 F N 7.070 127.097 119.950 0.127 0.000 3.556 8 F HA 0.091 4.658 4.527 0.066 0.000 0.439 8 F C -2.019 173.795 175.800 0.023 0.000 0.968 8 F CA 0.484 58.522 58.000 0.063 0.000 1.448 8 F CB 1.018 40.042 39.000 0.040 0.000 2.771 8 F HN 0.125 8.583 8.300 0.263 0.000 0.735 9 V N 6.009 125.842 119.914 -0.135 0.000 2.703 9 V HA 0.385 4.419 4.120 -0.143 0.000 0.290 9 V C -0.803 175.135 176.094 -0.259 0.000 1.035 9 V CA -0.534 61.678 62.300 -0.148 0.000 1.185 9 V CB 1.076 32.882 31.823 -0.028 0.000 1.178 9 V HN -0.103 8.009 8.190 -0.131 0.000 0.562 10 R N 1.620 121.903 120.500 -0.362 0.000 2.051 10 R HA -0.059 4.083 4.340 -0.331 0.000 0.225 10 R C 0.061 176.215 176.300 -0.243 0.000 1.155 10 R CA 1.330 57.236 56.100 -0.323 0.000 0.945 10 R CB 0.053 30.148 30.300 -0.341 0.000 0.840 10 R HN -0.129 7.831 8.270 -0.517 0.000 0.432 11 E N 1.033 121.108 120.200 -0.207 0.000 2.311 11 E HA -0.193 4.084 4.350 -0.121 0.000 0.247 11 E C -0.427 176.111 176.600 -0.103 0.000 1.215 11 E CA 0.904 57.225 56.400 -0.131 0.000 0.957 11 E CB -1.401 28.242 29.700 -0.097 0.000 1.020 11 E HN 0.025 8.236 8.360 -0.249 0.000 0.461 12 S N -0.101 115.539 115.700 -0.099 0.000 3.568 12 S HA -0.353 4.161 4.470 -0.059 -0.079 0.835 12 S C -0.986 173.576 174.600 -0.063 0.000 1.288 12 S CA 0.805 58.967 58.200 -0.063 0.000 0.971 12 S CB 0.500 63.683 63.200 -0.029 0.000 0.503 12 S HN -0.411 7.832 8.310 -0.110 0.000 0.380 13 A N 0.619 123.437 122.820 -0.003 0.000 2.313 13 A HA 0.088 4.414 4.320 0.010 0.000 0.261 13 A C 1.110 178.729 177.584 0.058 0.000 1.090 13 A CA -0.268 51.808 52.037 0.065 0.000 0.807 13 A CB 0.952 20.091 19.000 0.232 0.000 1.055 13 A HN 0.012 8.178 8.150 0.025 0.000 0.492 14 E N 1.974 122.221 120.200 0.078 0.000 2.545 14 E HA -0.168 4.205 4.350 0.039 0.000 0.271 14 E C 0.263 176.899 176.600 0.059 0.000 1.508 14 E CA -0.590 55.844 56.400 0.058 0.000 1.774 14 E CB -1.368 28.367 29.700 0.057 0.000 1.460 14 E HN 0.505 8.934 8.360 0.114 0.000 0.449 15 G N -0.516 108.319 108.800 0.059 0.000 2.244 15 G HA2 -0.374 3.617 3.960 0.051 0.000 0.274 15 G HA3 -0.374 3.610 3.960 0.040 0.000 0.274 15 G C -0.250 174.683 174.900 0.056 0.000 1.002 15 G CA 0.576 45.707 45.100 0.051 0.000 0.740 15 G HN -0.208 8.020 8.290 0.059 0.097 0.516 16 L N -4.292 116.977 121.223 0.077 0.000 2.510 16 L HA -0.132 4.242 4.340 0.057 0.000 0.300 16 L C -0.532 176.369 176.870 0.052 0.000 1.283 16 L CA 0.332 55.213 54.840 0.069 0.000 0.834 16 L CB -0.030 42.086 42.059 0.095 0.000 1.085 16 L HN -0.561 7.678 8.230 0.100 0.051 0.545 17 T N -5.143 109.434 114.554 0.039 0.000 2.899 17 T HA 0.036 4.407 4.350 0.035 0.000 0.284 17 T C 0.694 175.418 174.700 0.040 0.000 1.004 17 T CA -1.598 60.521 62.100 0.033 0.000 1.043 17 T CB 1.120 70.000 68.868 0.020 0.000 1.013 17 T HN -0.331 7.930 8.240 0.035 0.000 0.518 18 Q N 2.476 122.304 119.800 0.046 0.000 2.197 18 Q HA -0.292 4.127 4.340 0.131 0.000 0.207 18 Q C 2.648 178.672 176.000 0.040 0.000 0.984 18 Q CA 4.378 60.228 55.803 0.078 0.000 0.869 18 Q CB -0.428 28.348 28.738 0.062 0.000 0.906 18 Q HN 0.544 8.837 8.270 0.038 0.000 0.426 19 G N -2.649 106.149 108.800 -0.003 0.000 2.403 19 G HA2 -0.213 3.699 3.960 -0.080 0.000 0.216 19 G HA3 -0.213 3.728 3.960 -0.032 0.000 0.216 19 G C 1.121 176.011 174.900 -0.017 0.000 1.154 19 G CA 1.460 46.540 45.100 -0.035 0.000 0.784 19 G HN 0.297 8.573 8.290 0.002 0.015 0.538 20 E N 1.958 122.159 120.200 0.002 0.000 2.106 20 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 20 E C 2.294 178.875 176.600 -0.031 0.000 0.984 20 E CA 2.583 58.982 56.400 -0.002 0.000 0.806 20 E CB -0.120 29.587 29.700 0.012 0.000 0.750 20 E HN -0.841 7.419 8.360 0.010 0.107 0.458 21 L N 0.262 121.478 121.223 -0.012 0.000 2.083 21 L HA -0.261 3.899 4.340 -0.301 0.000 0.209 21 L C 1.928 178.868 176.870 0.116 0.000 1.083 21 L CA 2.756 57.561 54.840 -0.059 0.000 0.752 21 L CB -0.784 41.275 42.059 -0.001 0.000 0.899 21 L HN -0.049 8.198 8.230 0.028 0.000 0.433 22 M N -1.059 118.661 119.600 0.200 0.000 2.115 22 M HA -0.592 4.055 4.480 0.278 0.000 0.258 22 M C 2.109 178.425 176.300 0.026 0.000 1.071 22 M CA 4.746 60.090 55.300 0.074 0.000 1.100 22 M CB -0.698 31.787 32.600 -0.192 0.000 1.292 22 M HN -0.538 7.730 8.290 0.112 0.089 0.415 23 K N -1.433 118.956 120.400 -0.018 0.000 2.211 23 K HA -0.260 4.044 4.320 -0.026 0.000 0.204 23 K C 2.720 179.299 176.600 -0.034 0.000 1.047 23 K CA 3.007 59.280 56.287 -0.023 0.000 0.935 23 K CB -0.729 31.762 32.500 -0.014 0.000 0.728 23 K HN -0.621 7.614 8.250 -0.025 0.000 0.452 24 L N 0.413 121.593 121.223 -0.071 0.000 2.056 24 L HA -0.302 3.993 4.340 -0.076 0.000 0.207 24 L C 2.254 179.037 176.870 -0.145 0.000 1.078 24 L CA 3.308 58.059 54.840 -0.148 0.000 0.749 24 L CB 0.067 41.895 42.059 -0.385 0.000 0.901 24 L HN -0.372 7.683 8.230 -0.069 0.133 0.433 25 I N -1.185 119.323 120.570 -0.103 0.000 2.252 25 I HA -0.597 3.497 4.170 -0.126 0.000 0.245 25 I C 1.995 178.083 176.117 -0.048 0.000 1.102 25 I CA 4.140 65.400 61.300 -0.066 0.000 1.385 25 I CB -0.244 37.783 38.000 0.044 0.000 1.064 25 I HN 0.308 8.302 8.210 -0.047 0.187 0.414 26 K N -0.705 119.685 120.400 -0.016 0.000 2.097 26 K HA -0.379 3.938 4.320 -0.004 0.000 0.206 26 K C 2.804 179.376 176.600 -0.047 0.000 1.049 26 K CA 3.269 59.545 56.287 -0.020 0.000 0.933 26 K CB -0.242 32.249 32.500 -0.015 0.000 0.717 26 K HN 0.078 8.329 8.250 0.001 0.000 0.442 27 E N 0.062 120.227 120.200 -0.058 0.000 2.118 27 E HA -0.277 4.040 4.350 -0.055 0.000 0.195 27 E C 2.721 179.255 176.600 -0.110 0.000 0.992 27 E CA 3.114 59.477 56.400 -0.061 0.000 0.804 27 E CB -0.192 29.492 29.700 -0.026 0.000 0.741 27 E HN 0.214 8.344 8.360 -0.052 0.199 0.458 28 I N -1.418 119.039 120.570 -0.189 0.000 2.493 28 I HA -0.278 3.651 4.170 -0.401 0.000 0.254 28 I C 0.686 176.488 176.117 -0.526 0.000 1.160 28 I CA 3.316 64.353 61.300 -0.438 0.000 1.445 28 I CB 0.412 38.114 38.000 -0.496 0.000 1.086 28 I HN -0.421 7.586 8.210 -0.158 0.108 0.433 29 V N -2.625 117.192 119.914 -0.162 0.000 3.577 29 V HA -0.067 4.262 4.120 0.349 0.000 0.294 29 V C 1.045 177.191 176.094 0.085 0.000 1.317 29 V CA -0.346 62.005 62.300 0.086 0.000 1.169 29 V CB -1.757 30.121 31.823 0.091 0.000 1.011 29 V HN -0.377 7.577 8.190 -0.118 0.165 0.426 30 E N 2.364 122.575 120.200 0.018 0.000 2.208 30 E HA -0.139 4.217 4.350 0.010 0.000 0.193 30 E C -0.059 176.576 176.600 0.059 0.000 0.988 30 E CA 2.281 58.691 56.400 0.017 0.000 0.828 30 E CB 0.394 30.080 29.700 -0.023 0.000 0.763 30 E HN -0.232 7.886 8.360 -0.046 0.214 0.478 31 N N -0.721 118.055 118.700 0.126 0.000 2.622 31 N HA 0.255 5.050 4.740 0.093 0.000 0.304 31 N C -1.718 173.947 175.510 0.258 0.000 1.844 31 N CA -0.194 52.944 53.050 0.147 0.000 0.886 31 N CB 1.635 40.192 38.487 0.116 0.000 1.366 31 N HN -0.420 8.036 8.380 0.155 0.017 0.491 32 E N 0.193 120.558 120.200 0.274 0.000 4.318 32 E HA -0.217 4.124 4.350 -0.015 0.000 0.486 32 E C -0.988 175.558 176.600 -0.091 0.000 1.535 32 E CA 0.294 56.763 56.400 0.115 0.000 3.006 32 E CB 0.514 30.314 29.700 0.166 0.000 1.318 32 E HN -0.680 7.817 8.360 0.229 0.000 0.636 33 D N -4.404 115.895 120.400 -0.168 0.000 2.654 33 D HA 0.034 4.630 4.640 -0.073 0.000 0.231 33 D C -1.832 174.412 176.300 -0.094 0.000 1.239 33 D CA -1.173 52.752 54.000 -0.125 0.000 0.790 33 D CB 2.436 43.134 40.800 -0.170 0.000 1.480 33 D HN -0.430 7.823 8.370 -0.194 0.000 0.442 34 K N 1.080 121.444 120.400 -0.061 0.000 2.044 34 K HA -0.128 4.170 4.320 -0.038 0.000 0.204 34 K C 0.789 177.359 176.600 -0.050 0.000 1.049 34 K CA 1.915 58.175 56.287 -0.044 0.000 0.945 34 K CB 0.340 32.823 32.500 -0.028 0.000 0.724 34 K HN -0.012 8.207 8.250 -0.052 0.000 0.440 35 R N -1.990 118.478 120.500 -0.054 0.000 2.320 35 R HA -0.047 4.268 4.340 -0.042 0.000 0.211 35 R C -0.803 175.454 176.300 -0.071 0.000 0.931 35 R CA 0.334 56.404 56.100 -0.051 0.000 1.071 35 R CB 0.066 30.341 30.300 -0.041 0.000 1.025 35 R HN -0.211 8.027 8.270 -0.054 0.000 0.495 36 K N -1.975 118.362 120.400 -0.105 0.000 3.302 36 K HA 0.252 4.501 4.320 -0.118 0.000 0.186 36 K C -2.852 173.596 176.600 -0.253 0.000 1.232 36 K CA -2.230 53.965 56.287 -0.153 0.000 0.756 36 K CB 1.116 33.525 32.500 -0.151 0.000 1.076 36 K HN -0.267 7.790 8.250 -0.108 0.129 0.544 37 P HA 0.050 4.449 4.420 -0.236 -0.121 0.274 37 P C -0.269 176.925 177.300 -0.178 0.000 1.237 37 P CA -0.908 62.087 63.100 -0.175 0.000 0.793 37 P CB 0.725 32.391 31.700 -0.058 0.000 0.977 38 Y N 0.932 121.236 120.300 0.006 0.000 2.930 38 Y HA -0.039 4.515 4.550 0.007 0.000 0.386 38 Y C -0.683 175.222 175.900 0.009 0.000 1.185 38 Y CA -0.727 57.377 58.100 0.008 0.000 1.922 38 Y CB -1.944 36.523 38.460 0.010 0.000 2.006 38 Y HN -0.046 8.380 8.280 0.058 -0.111 0.431 39 S N 1.430 117.197 115.700 0.112 0.000 2.596 39 S HA -0.120 4.397 4.470 0.078 0.000 0.260 39 S C 0.722 175.368 174.600 0.077 0.000 1.336 39 S CA -0.359 57.886 58.200 0.076 0.000 0.993 39 S CB 0.925 64.148 63.200 0.039 0.000 0.923 39 S HN -0.592 7.686 8.310 0.058 0.067 0.567 40 D N 0.536 120.969 120.400 0.055 0.000 2.191 40 D HA -0.406 4.259 4.640 0.041 0.000 0.195 40 D C 1.946 178.267 176.300 0.035 0.000 1.003 40 D CA 3.601 57.625 54.000 0.041 0.000 0.867 40 D CB -0.731 40.088 40.800 0.033 0.000 0.926 40 D HN 0.502 8.901 8.370 0.049 0.000 0.450 41 Q N -0.124 119.698 119.800 0.036 0.000 2.046 41 Q HA -0.271 4.082 4.340 0.022 0.000 0.200 41 Q C 2.385 178.412 176.000 0.045 0.000 0.975 41 Q CA 2.821 58.642 55.803 0.030 0.000 0.836 41 Q CB -0.548 28.204 28.738 0.022 0.000 0.896 41 Q HN 0.191 8.471 8.270 0.035 0.011 0.428 42 E N 0.201 120.443 120.200 0.070 0.000 1.998 42 E HA -0.288 4.113 4.350 0.086 0.000 0.196 42 E C 2.468 179.146 176.600 0.129 0.000 1.003 42 E CA 2.577 59.047 56.400 0.116 0.000 0.829 42 E CB -0.699 29.107 29.700 0.175 0.000 0.777 42 E HN -0.477 7.841 8.360 0.068 0.083 0.460 43 I N -0.356 120.296 120.570 0.136 0.000 2.143 43 I HA -0.580 3.625 4.170 0.059 0.000 0.245 43 I C 1.654 177.790 176.117 0.033 0.000 1.068 43 I CA 4.064 65.402 61.300 0.064 0.000 1.326 43 I CB -0.098 37.915 38.000 0.022 0.000 1.028 43 I HN -0.345 7.963 8.210 0.164 0.000 0.412 44 A N -2.375 120.458 122.820 0.021 0.000 1.908 44 A HA -0.375 3.933 4.320 -0.020 0.000 0.218 44 A C 1.974 179.570 177.584 0.019 0.000 1.181 44 A CA 3.335 55.374 52.037 0.003 0.000 0.627 44 A CB -1.074 17.925 19.000 -0.000 0.000 0.818 44 A HN 0.052 8.115 8.150 0.030 0.105 0.445 45 N N -1.738 116.982 118.700 0.034 0.000 2.188 45 N HA -0.255 4.498 4.740 0.021 0.000 0.184 45 N C 2.448 177.981 175.510 0.038 0.000 1.018 45 N CA 2.745 55.815 53.050 0.033 0.000 0.858 45 N CB 0.103 38.614 38.487 0.040 0.000 0.989 45 N HN -0.297 7.900 8.380 0.044 0.210 0.426 46 I N 0.454 121.059 120.570 0.058 0.000 2.194 46 I HA -0.482 3.721 4.170 0.054 0.000 0.246 46 I C 1.765 177.910 176.117 0.047 0.000 1.093 46 I CA 4.110 65.446 61.300 0.060 0.000 1.355 46 I CB -0.233 37.812 38.000 0.074 0.000 1.046 46 I HN 0.438 8.490 8.210 0.071 0.201 0.413 47 L N -1.107 120.152 121.223 0.060 0.000 2.081 47 L HA -0.369 4.027 4.340 0.094 0.000 0.212 47 L C 1.414 178.287 176.870 0.005 0.000 1.080 47 L CA 3.863 58.736 54.840 0.056 0.000 0.754 47 L CB -0.984 41.106 42.059 0.051 0.000 0.893 47 L HN -0.367 7.812 8.230 0.056 0.085 0.433 48 K N -0.888 119.514 120.400 0.004 0.000 2.360 48 K HA -0.279 4.034 4.320 -0.012 0.000 0.201 48 K C 1.400 177.985 176.600 -0.025 0.000 1.046 48 K CA 2.171 58.453 56.287 -0.009 0.000 0.940 48 K CB -0.215 32.284 32.500 -0.001 0.000 0.748 48 K HN 0.061 8.181 8.250 0.014 0.138 0.465 49 E N -2.951 117.231 120.200 -0.031 0.000 2.510 49 E HA -0.258 4.068 4.350 -0.041 0.000 0.202 49 E C -0.614 175.932 176.600 -0.090 0.000 1.072 49 E CA 0.193 56.560 56.400 -0.055 0.000 0.883 49 E CB -0.684 28.981 29.700 -0.058 0.000 0.818 49 E HN 0.062 8.197 8.360 -0.016 0.215 0.548 50 K N -3.464 116.885 120.400 -0.085 0.000 3.181 50 K HA -0.408 3.865 4.320 -0.079 0.000 0.269 50 K C -1.732 174.766 176.600 -0.170 0.000 1.097 50 K CA 0.391 56.617 56.287 -0.102 0.000 0.783 50 K CB -1.631 30.816 32.500 -0.087 0.000 1.267 50 K HN -0.100 7.912 8.250 -0.061 0.202 0.484 51 G N -3.187 105.478 108.800 -0.225 0.000 2.463 51 G HA2 0.155 4.077 3.960 -0.415 0.000 0.211 51 G HA3 0.155 3.870 3.960 -0.663 -0.153 0.211 51 G C -1.632 173.024 174.900 -0.407 0.000 1.881 51 G CA -0.121 44.708 45.100 -0.452 0.000 0.722 51 G HN -0.555 7.636 8.290 -0.166 0.000 0.709 52 F N -0.706 119.220 119.950 -0.039 0.000 2.362 52 F HA 0.098 4.607 4.527 -0.030 0.000 0.311 52 F C 0.171 175.943 175.800 -0.047 0.000 1.161 52 F CA -0.836 57.140 58.000 -0.040 0.000 1.085 52 F CB 0.877 39.847 39.000 -0.049 0.000 1.311 52 F HN -0.530 7.541 8.300 -0.383 0.000 0.524 53 K N 1.525 122.022 120.400 0.162 0.000 2.432 53 K HA 0.116 4.461 4.320 0.042 0.000 0.226 53 K C -1.229 175.380 176.600 0.014 0.000 1.057 53 K CA -0.587 55.736 56.287 0.060 0.000 1.034 53 K CB -1.568 30.957 32.500 0.042 0.000 1.561 53 K HN 0.282 8.650 8.250 0.198 0.000 0.492 54 V N -0.037 119.873 119.914 -0.008 0.000 4.247 54 V HA 0.242 4.284 4.120 -0.130 0.000 0.284 54 V C -1.474 174.584 176.094 -0.060 0.000 1.349 54 V CA -1.855 60.392 62.300 -0.089 0.000 0.885 54 V CB 1.783 33.519 31.823 -0.146 0.000 1.296 54 V HN -0.405 7.798 8.190 0.022 0.000 0.458 55 A N -3.660 119.115 122.820 -0.076 0.000 2.598 55 A HA -0.035 4.269 4.320 -0.028 0.000 0.302 55 A C -0.059 177.501 177.584 -0.041 0.000 0.955 55 A CA -0.033 51.980 52.037 -0.041 0.000 0.734 55 A CB 1.009 19.994 19.000 -0.026 0.000 1.192 55 A HN -0.213 7.868 8.150 -0.115 0.000 0.391 56 R N 1.759 122.247 120.500 -0.020 0.000 2.190 56 R HA -0.493 3.842 4.340 -0.010 0.000 0.255 56 R C 2.233 178.530 176.300 -0.005 0.000 1.143 56 R CA 3.735 59.830 56.100 -0.009 0.000 0.965 56 R CB -0.320 29.980 30.300 -0.000 0.000 0.889 56 R HN 0.490 8.751 8.270 -0.014 0.000 0.448 57 R N -1.877 118.621 120.500 -0.003 0.000 2.070 57 R HA -0.225 4.124 4.340 0.015 0.000 0.232 57 R C 2.359 178.668 176.300 0.015 0.000 1.138 57 R CA 3.587 59.692 56.100 0.009 0.000 0.936 57 R CB -0.882 29.423 30.300 0.009 0.000 0.839 57 R HN 0.323 8.590 8.270 -0.006 -0.001 0.429 58 T N 1.398 115.943 114.554 -0.014 0.000 2.746 58 T HA -0.274 4.110 4.350 0.056 0.000 0.267 58 T C 2.021 176.681 174.700 -0.066 0.000 1.039 58 T CA 5.169 67.248 62.100 -0.034 0.000 1.142 58 T CB -0.480 68.314 68.868 -0.123 0.000 0.866 58 T HN -0.636 7.528 8.240 -0.029 0.059 0.444 59 V N 1.358 121.205 119.914 -0.111 0.000 2.343 59 V HA -0.514 3.490 4.120 -0.193 0.000 0.247 59 V C 1.318 177.445 176.094 0.055 0.000 1.051 59 V CA 4.476 66.727 62.300 -0.081 0.000 1.036 59 V CB -0.862 30.922 31.823 -0.066 0.000 0.654 59 V HN 0.541 8.545 8.190 -0.096 0.128 0.451 60 A N -0.025 122.823 122.820 0.046 0.000 1.908 60 A HA -0.466 3.886 4.320 0.053 0.000 0.218 60 A C 1.696 179.336 177.584 0.092 0.000 1.181 60 A CA 3.712 55.784 52.037 0.059 0.000 0.627 60 A CB -0.886 18.137 19.000 0.038 0.000 0.818 60 A HN 0.731 8.695 8.150 0.022 0.199 0.445 61 K N -1.555 118.924 120.400 0.131 0.000 2.026 61 K HA -0.329 4.042 4.320 0.085 0.000 0.208 61 K C 2.588 179.294 176.600 0.178 0.000 1.048 61 K CA 3.088 59.464 56.287 0.149 0.000 0.929 61 K CB 0.020 32.623 32.500 0.173 0.000 0.713 61 K HN -0.477 7.760 8.250 0.124 0.086 0.439 62 Y N -0.778 119.514 120.300 -0.013 0.000 2.200 62 Y HA -0.258 4.279 4.550 -0.022 0.000 0.290 62 Y C 2.180 178.072 175.900 -0.014 0.000 1.137 62 Y CA 2.474 60.562 58.100 -0.020 0.000 1.163 62 Y CB -0.283 38.159 38.460 -0.029 0.000 0.988 62 Y HN -0.177 8.349 8.280 0.538 0.077 0.518 63 R N -1.502 119.098 120.500 0.166 0.000 2.119 63 R HA -0.544 3.893 4.340 0.092 -0.042 0.246 63 R C 2.086 178.418 176.300 0.052 0.000 1.146 63 R CA 3.684 59.838 56.100 0.090 0.000 0.962 63 R CB -0.461 29.880 30.300 0.069 0.000 0.863 63 R HN 0.733 8.918 8.270 0.181 0.194 0.442 64 E N -2.502 117.724 120.200 0.043 0.000 2.107 64 E HA -0.235 4.125 4.350 0.016 0.000 0.191 64 E C 2.340 178.936 176.600 -0.006 0.000 0.982 64 E CA 2.394 58.804 56.400 0.016 0.000 0.809 64 E CB -0.292 29.416 29.700 0.014 0.000 0.756 64 E HN -0.686 7.708 8.360 0.060 0.002 0.459 65 M N -2.377 117.208 119.600 -0.026 0.000 2.460 65 M HA -0.286 4.156 4.480 -0.064 0.000 0.263 65 M C 1.062 177.332 176.300 -0.050 0.000 1.071 65 M CA 2.665 57.923 55.300 -0.070 0.000 1.096 65 M CB 0.716 33.215 32.600 -0.169 0.000 1.408 65 M HN -0.661 7.518 8.290 -0.014 0.102 0.463 66 L N -8.863 112.350 121.223 -0.016 0.000 2.024 66 L HA 0.355 4.687 4.340 -0.013 0.000 0.137 66 L C 0.532 177.412 176.870 0.017 0.000 1.357 66 L CA -0.035 54.803 54.840 -0.003 0.000 1.059 66 L CB 0.813 42.870 42.059 -0.003 0.000 2.165 66 L HN -0.343 7.726 8.230 0.006 0.165 0.478 67 G N 0.000 108.822 108.800 0.037 0.000 5.446 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.999 3.960 0.034 -0.019 0.244 67 G CA 0.000 45.126 45.100 0.043 0.000 0.502 67 G HN 0.000 8.322 8.290 0.053 0.000 0.925