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 2jxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKTKIFRV KGKFLMGDKL QPFTKELNAI REEEIYERLY SEFGSKHRVP DATA SEQUENCE RSKVKIEEIE EISPEEVQDP VVKALVQRLE HHHHHH 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 4.486 4.480 0.009 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 1.311 121.716 120.400 0.008 0.000 2.154 2 K HA 0.322 4.647 4.320 0.008 0.000 0.264 2 K C -1.467 175.134 176.600 0.003 0.000 1.008 2 K CA -0.145 56.145 56.287 0.005 0.000 0.937 2 K CB 0.714 33.215 32.500 0.001 0.000 1.002 2 K HN 0.101 8.355 8.250 0.006 0.000 0.469 3 M N -1.637 117.963 119.600 0.000 0.000 3.213 3 M HA 0.097 4.574 4.480 -0.005 0.000 0.278 3 M C -1.542 174.748 176.300 -0.017 0.000 1.332 3 M CA -0.951 54.346 55.300 -0.005 0.000 0.810 3 M CB 2.368 34.969 32.600 0.003 0.000 1.676 3 M HN -0.263 8.027 8.290 0.001 0.000 0.463 4 K N 2.175 122.560 120.400 -0.024 0.000 2.402 4 K HA -0.034 4.256 4.320 -0.050 0.000 0.285 4 K C -0.039 176.535 176.600 -0.044 0.000 1.054 4 K CA 0.127 56.389 56.287 -0.040 0.000 1.001 4 K CB 0.148 32.624 32.500 -0.039 0.000 0.946 4 K HN 0.044 8.284 8.250 -0.017 0.000 0.473 5 T N 6.104 120.629 114.554 -0.048 0.000 2.934 5 T HA -0.192 4.219 4.350 -0.023 -0.074 0.306 5 T C 0.141 174.777 174.700 -0.106 0.000 1.042 5 T CA 0.939 63.010 62.100 -0.049 0.000 1.145 5 T CB 0.732 69.578 68.868 -0.037 0.000 0.982 5 T HN 0.076 8.285 8.240 -0.051 0.000 0.544 6 K N 8.417 128.721 120.400 -0.160 0.000 2.227 6 K HA 0.120 4.248 4.320 -0.319 0.000 0.280 6 K C -0.767 175.494 176.600 -0.566 0.000 1.041 6 K CA -0.401 55.641 56.287 -0.409 0.000 0.905 6 K CB 1.144 33.285 32.500 -0.599 0.000 1.068 6 K HN 0.523 8.727 8.250 -0.077 0.000 0.470 7 I N 4.790 125.091 120.570 -0.449 0.000 2.322 7 I HA -0.004 4.210 4.170 -0.184 -0.155 0.292 7 I C -0.971 174.919 176.117 -0.378 0.000 1.060 7 I CA -0.495 60.626 61.300 -0.298 0.000 1.309 7 I CB -0.472 37.440 38.000 -0.146 0.000 1.415 7 I HN 0.537 8.530 8.210 -0.362 0.000 0.492 8 F N 8.057 127.996 119.950 -0.019 0.000 2.350 8 F HA 0.257 4.894 4.527 -0.013 -0.119 0.365 8 F C -0.295 175.509 175.800 0.006 0.000 1.122 8 F CA -1.208 56.783 58.000 -0.015 0.000 1.139 8 F CB 0.212 39.191 39.000 -0.035 0.000 1.220 8 F HN 0.992 9.338 8.300 0.076 0.000 0.499 9 R N 5.930 126.513 120.500 0.137 0.000 2.605 9 R HA 0.000 4.537 4.340 0.107 -0.133 0.271 9 R C -0.872 175.503 176.300 0.124 0.000 1.418 9 R CA -0.202 55.962 56.100 0.108 0.000 1.102 9 R CB -0.591 29.744 30.300 0.059 0.000 1.131 9 R HN 0.890 9.143 8.270 0.088 0.070 0.554 10 V N 7.737 127.745 119.914 0.158 0.000 2.583 10 V HA 0.152 4.504 4.120 0.103 -0.170 0.287 10 V C -1.356 174.780 176.094 0.071 0.000 1.051 10 V CA -0.255 62.132 62.300 0.144 0.000 1.010 10 V CB 0.557 32.522 31.823 0.238 0.000 0.988 10 V HN 0.905 9.120 8.190 0.181 0.084 0.478 11 K N 7.522 127.884 120.400 -0.063 0.000 2.559 11 K HA 0.813 5.188 4.320 -0.266 -0.215 0.249 11 K C -1.271 175.089 176.600 -0.399 0.000 0.958 11 K CA -1.781 54.375 56.287 -0.218 0.000 0.901 11 K CB 2.278 34.716 32.500 -0.102 0.000 1.124 11 K HN 0.497 8.604 8.250 -0.033 0.124 0.437 12 G N 4.288 112.531 108.800 -0.927 0.000 2.846 12 G HA2 0.630 4.358 3.960 -0.387 0.000 0.299 12 G HA3 0.630 4.272 3.960 -0.682 -0.091 0.299 12 G C -2.579 171.866 174.900 -0.760 0.000 1.242 12 G CA -0.236 44.398 45.100 -0.777 0.000 0.800 12 G HN 0.372 7.814 8.290 -1.413 0.000 0.538 13 K N -1.031 119.237 120.400 -0.220 0.000 2.422 13 K HA 0.930 5.461 4.320 0.050 -0.182 0.251 13 K C -1.672 175.115 176.600 0.311 0.000 0.933 13 K CA -1.566 54.748 56.287 0.046 0.000 0.798 13 K CB 4.282 36.753 32.500 -0.049 0.000 1.238 13 K HN 0.573 8.764 8.250 -0.097 0.000 0.428 14 F N -0.250 119.791 119.950 0.152 0.000 2.507 14 F HA 0.594 5.192 4.527 -0.081 -0.120 0.325 14 F C -2.264 173.505 175.800 -0.051 0.000 1.116 14 F CA -2.755 55.207 58.000 -0.062 0.000 0.930 14 F CB 3.032 41.820 39.000 -0.353 0.000 1.146 14 F HN 0.916 9.121 8.300 0.013 0.103 0.447 15 L N 5.655 126.883 121.223 0.008 0.000 2.325 15 L HA 0.325 4.773 4.340 -0.127 -0.184 0.284 15 L C -1.251 175.632 176.870 0.023 0.000 1.089 15 L CA -0.396 54.418 54.840 -0.044 0.000 0.836 15 L CB -0.315 41.739 42.059 -0.009 0.000 1.184 15 L HN 0.462 8.735 8.230 0.071 0.000 0.444 16 M N 7.543 127.117 119.600 -0.044 0.000 2.263 16 M HA 0.209 4.754 4.480 0.108 0.000 0.295 16 M C -0.120 176.194 176.300 0.023 0.000 1.028 16 M CA -0.365 54.970 55.300 0.059 0.000 0.921 16 M CB 2.738 35.437 32.600 0.166 0.000 1.601 16 M HN 0.804 8.996 8.290 -0.165 0.000 0.440 17 G N 6.446 115.274 108.800 0.046 0.000 2.273 17 G HA2 -0.371 3.610 3.960 0.035 0.000 0.280 17 G HA3 -0.371 3.608 3.960 0.032 0.000 0.280 17 G C -1.188 173.715 174.900 0.006 0.000 1.047 17 G CA 0.590 45.708 45.100 0.029 0.000 0.869 17 G HN 0.682 9.012 8.290 0.066 0.000 0.502 18 D N -5.372 115.028 120.400 -0.000 0.000 3.012 18 D HA -0.386 4.247 4.640 -0.012 0.000 0.222 18 D C -1.334 174.949 176.300 -0.029 0.000 1.167 18 D CA 1.315 55.308 54.000 -0.012 0.000 0.854 18 D CB -0.550 40.246 40.800 -0.006 0.000 1.107 18 D HN 0.382 8.747 8.370 0.009 0.010 0.421 19 K N -2.324 118.047 120.400 -0.048 0.000 2.371 19 K HA 0.283 4.566 4.320 -0.063 0.000 0.251 19 K C -1.624 174.892 176.600 -0.140 0.000 0.934 19 K CA -1.601 54.640 56.287 -0.077 0.000 0.798 19 K CB 3.269 35.728 32.500 -0.067 0.000 1.204 19 K HN -0.472 7.576 8.250 -0.044 0.176 0.427 20 L N 4.050 125.188 121.223 -0.141 0.000 2.283 20 L HA 0.187 4.532 4.340 -0.236 -0.147 0.287 20 L C 0.236 176.946 176.870 -0.267 0.000 1.073 20 L CA -0.520 54.203 54.840 -0.195 0.000 0.822 20 L CB -0.058 41.931 42.059 -0.117 0.000 1.186 20 L HN 0.460 8.628 8.230 -0.103 0.000 0.436 21 Q N 6.034 125.520 119.800 -0.522 0.000 2.278 21 Q HA 0.496 4.675 4.340 -0.267 0.000 0.257 21 Q C -1.954 173.879 176.000 -0.279 0.000 0.928 21 Q CA -2.997 52.501 55.803 -0.509 0.000 0.932 21 Q CB 0.872 29.100 28.738 -0.850 0.000 1.221 21 Q HN 0.388 8.205 8.270 -0.755 0.000 0.434 22 P HA 0.620 5.230 4.420 -0.052 -0.222 0.279 22 P C -1.091 176.354 177.300 0.242 0.000 1.239 22 P CA -0.768 62.344 63.100 0.019 0.000 0.789 22 P CB 0.853 32.535 31.700 -0.029 0.000 0.933 23 F N -0.012 120.058 119.950 0.201 0.000 2.599 23 F HA 0.445 5.112 4.527 0.233 0.000 0.311 23 F C -2.073 173.828 175.800 0.170 0.000 1.076 23 F CA -1.528 56.624 58.000 0.253 0.000 0.937 23 F CB 2.599 41.851 39.000 0.419 0.000 1.282 23 F HN 0.749 8.744 8.300 -0.338 0.102 0.460 24 T N 4.225 118.976 114.554 0.328 0.000 2.963 24 T HA 0.381 4.992 4.350 0.126 -0.186 0.343 24 T C -0.473 174.393 174.700 0.277 0.000 1.146 24 T CA -0.442 61.783 62.100 0.210 0.000 1.016 24 T CB 0.521 69.456 68.868 0.111 0.000 1.046 24 T HN 0.237 8.692 8.240 0.358 0.000 0.496 25 K N 6.314 126.936 120.400 0.370 0.000 2.292 25 K HA 0.272 4.695 4.320 0.171 0.000 0.270 25 K C -1.369 175.328 176.600 0.161 0.000 1.062 25 K CA -1.974 54.468 56.287 0.259 0.000 0.916 25 K CB 1.163 33.856 32.500 0.322 0.000 1.166 25 K HN 0.739 9.146 8.250 0.423 0.097 0.458 26 E N 5.736 125.993 120.200 0.094 0.000 2.001 26 E HA 0.087 4.635 4.350 0.084 -0.147 0.279 26 E C -0.992 175.634 176.600 0.044 0.000 1.045 26 E CA -0.430 56.009 56.400 0.065 0.000 0.833 26 E CB -0.391 29.330 29.700 0.034 0.000 1.077 26 E HN 0.368 8.775 8.360 0.078 0.000 0.397 27 L N 0.448 121.714 121.223 0.071 0.000 2.386 27 L HA 0.558 4.909 4.340 0.018 0.000 0.271 27 L C -1.701 175.217 176.870 0.079 0.000 0.993 27 L CA -1.763 53.109 54.840 0.053 0.000 0.819 27 L CB 3.376 45.462 42.059 0.045 0.000 1.294 27 L HN -0.154 8.144 8.230 0.114 0.000 0.414 28 N N 2.097 120.818 118.700 0.035 0.000 2.422 28 N HA 0.196 5.111 4.740 -0.015 -0.184 0.264 28 N C -1.111 174.448 175.510 0.082 0.000 1.063 28 N CA -0.411 52.652 53.050 0.021 0.000 0.959 28 N CB 0.511 38.984 38.487 -0.024 0.000 1.087 28 N HN 0.269 8.657 8.380 0.014 0.000 0.483 29 A N 3.204 126.130 122.820 0.176 0.000 2.525 29 A HA 0.397 4.780 4.320 0.106 0.000 0.291 29 A C -2.088 175.642 177.584 0.243 0.000 1.268 29 A CA -1.054 51.109 52.037 0.210 0.000 0.712 29 A CB 2.674 21.808 19.000 0.223 0.000 1.320 29 A HN 0.779 8.920 8.150 0.159 0.104 0.456 30 I N -2.648 118.034 120.570 0.187 0.000 3.039 30 I HA -0.052 4.203 4.170 0.141 0.000 0.270 30 I C -0.484 175.754 176.117 0.201 0.000 1.150 30 I CA 0.956 62.349 61.300 0.154 0.000 1.448 30 I CB 0.533 38.573 38.000 0.067 0.000 1.197 30 I HN 0.195 8.476 8.210 0.117 0.000 0.450 31 R N -3.834 116.706 120.500 0.068 0.000 2.766 31 R HA 0.200 4.536 4.340 -0.007 0.000 0.270 31 R C -0.330 175.729 176.300 -0.402 0.000 1.035 31 R CA -1.760 54.286 56.100 -0.090 0.000 0.911 31 R CB 1.466 31.741 30.300 -0.041 0.000 1.243 31 R HN -0.796 7.488 8.270 0.023 0.000 0.460 32 E N 0.714 120.629 120.200 -0.475 0.000 2.077 32 E HA -0.390 3.367 4.350 -0.988 0.000 0.193 32 E C 1.903 178.035 176.600 -0.779 0.000 0.989 32 E CA 3.398 59.360 56.400 -0.729 0.000 0.800 32 E CB -0.267 29.148 29.700 -0.475 0.000 0.746 32 E HN 0.531 8.706 8.360 -0.309 0.000 0.452 33 E N -3.581 116.450 120.200 -0.282 0.000 2.267 33 E HA -0.335 4.131 4.350 0.195 0.000 0.197 33 E C 2.181 178.729 176.600 -0.086 0.000 0.998 33 E CA 2.696 59.073 56.400 -0.039 0.000 0.830 33 E CB -0.655 29.074 29.700 0.048 0.000 0.751 33 E HN 0.412 8.667 8.360 -0.176 0.000 0.491 34 E N -0.721 119.369 120.200 -0.184 0.000 2.021 34 E HA -0.181 4.137 4.350 -0.054 0.000 0.189 34 E C 2.161 178.640 176.600 -0.200 0.000 0.980 34 E CA 2.059 58.380 56.400 -0.131 0.000 0.803 34 E CB -0.175 29.471 29.700 -0.090 0.000 0.766 34 E HN -0.650 7.434 8.360 -0.227 0.140 0.449 35 I N 0.242 120.576 120.570 -0.393 0.000 2.113 35 I HA -0.637 3.397 4.170 -0.227 0.000 0.242 35 I C 2.075 178.010 176.117 -0.303 0.000 1.057 35 I CA 4.167 65.228 61.300 -0.398 0.000 1.314 35 I CB -0.426 37.187 38.000 -0.645 0.000 1.022 35 I HN -0.569 7.283 8.210 -0.500 0.058 0.408 36 Y N -3.363 116.831 120.300 -0.177 0.000 2.053 36 Y HA -0.537 3.733 4.550 -0.467 0.000 0.277 36 Y C 2.484 178.205 175.900 -0.299 0.000 1.159 36 Y CA 2.574 60.500 58.100 -0.290 0.000 1.125 36 Y CB -1.464 36.953 38.460 -0.072 0.000 0.969 36 Y HN -0.439 7.279 8.280 -0.936 0.000 0.492 37 E N -2.434 117.851 120.200 0.143 0.000 2.110 37 E HA -0.334 4.252 4.350 0.394 0.000 0.193 37 E C 2.875 179.535 176.600 0.100 0.000 0.988 37 E CA 2.654 59.173 56.400 0.198 0.000 0.804 37 E CB -0.767 29.023 29.700 0.150 0.000 0.745 37 E HN -0.435 8.020 8.360 0.158 0.000 0.458 38 R N -1.171 119.336 120.500 0.012 0.000 2.075 38 R HA -0.190 4.162 4.340 0.020 0.000 0.232 38 R C 2.645 178.943 176.300 -0.003 0.000 1.126 38 R CA 1.744 57.844 56.100 -0.000 0.000 0.963 38 R CB -0.609 29.676 30.300 -0.024 0.000 0.858 38 R HN 0.191 8.432 8.270 -0.023 0.015 0.435 39 L N -0.331 120.870 121.223 -0.038 0.000 2.027 39 L HA -0.355 3.996 4.340 0.019 0.000 0.206 39 L C 2.171 179.153 176.870 0.186 0.000 1.074 39 L CA 3.250 58.115 54.840 0.041 0.000 0.745 39 L CB -0.420 41.658 42.059 0.032 0.000 0.898 39 L HN 0.124 8.298 8.230 -0.094 0.000 0.433 40 Y N -3.069 117.332 120.300 0.168 0.000 2.256 40 Y HA -0.400 4.222 4.550 0.120 0.000 0.288 40 Y C 2.759 178.717 175.900 0.097 0.000 1.155 40 Y CA 1.823 59.995 58.100 0.120 0.000 1.203 40 Y CB -1.232 37.276 38.460 0.080 0.000 0.980 40 Y HN 0.007 8.143 8.280 -0.241 0.000 0.530 41 S N -1.393 114.430 115.700 0.206 0.000 2.357 41 S HA -0.324 4.214 4.470 0.113 0.000 0.221 41 S C 2.040 176.673 174.600 0.054 0.000 1.031 41 S CA 2.968 61.233 58.200 0.109 0.000 0.982 41 S CB -0.190 63.051 63.200 0.068 0.000 0.853 41 S HN -0.208 8.109 8.310 0.184 0.103 0.458 42 E N 2.323 122.523 120.200 -0.000 0.000 2.031 42 E HA -0.337 3.953 4.350 -0.100 0.000 0.193 42 E C 2.267 178.772 176.600 -0.158 0.000 0.994 42 E CA 3.053 59.377 56.400 -0.127 0.000 0.800 42 E CB -0.064 29.478 29.700 -0.263 0.000 0.752 42 E HN -0.293 8.008 8.360 0.016 0.069 0.447 43 F N -2.202 117.676 119.950 -0.120 0.000 2.120 43 F HA -0.328 4.078 4.527 -0.202 0.000 0.300 43 F C 2.756 178.524 175.800 -0.054 0.000 1.095 43 F CA 3.610 61.515 58.000 -0.159 0.000 1.249 43 F CB -0.396 38.459 39.000 -0.242 0.000 0.995 43 F HN 0.266 8.582 8.300 0.028 0.000 0.480 44 G N -3.131 105.767 108.800 0.163 0.000 2.422 44 G HA2 -0.367 3.844 3.960 0.113 0.000 0.218 44 G HA3 -0.367 3.652 3.960 0.099 0.000 0.218 44 G C 1.042 175.976 174.900 0.057 0.000 1.140 44 G CA 1.734 46.898 45.100 0.105 0.000 0.775 44 G HN -0.400 8.004 8.290 0.194 0.003 0.545 45 S N 2.366 118.081 115.700 0.024 0.000 2.311 45 S HA -0.111 4.360 4.470 0.002 0.000 0.209 45 S C 1.422 176.008 174.600 -0.024 0.000 1.029 45 S CA 2.990 61.186 58.200 -0.007 0.000 0.968 45 S CB -0.132 63.051 63.200 -0.028 0.000 0.946 45 S HN -0.344 7.858 8.310 0.022 0.122 0.450 46 K N -2.104 118.260 120.400 -0.060 0.000 2.057 46 K HA -0.186 4.088 4.320 -0.077 0.000 0.206 46 K C 1.783 178.348 176.600 -0.059 0.000 1.050 46 K CA 2.239 58.478 56.287 -0.080 0.000 0.935 46 K CB 0.009 32.427 32.500 -0.137 0.000 0.715 46 K HN -0.032 8.166 8.250 -0.087 0.000 0.439 47 H N -2.453 116.563 119.070 -0.091 0.000 2.874 47 H HA 0.143 4.670 4.556 -0.047 0.000 0.264 47 H C -1.091 174.237 175.328 0.000 0.000 1.007 47 H CA -0.122 55.893 56.048 -0.055 0.000 1.207 47 H CB 1.683 31.384 29.762 -0.102 0.000 1.487 47 H HN -0.710 7.604 8.280 0.056 0.000 0.505 48 R N -3.552 117.028 120.500 0.134 0.000 3.531 48 R HA -0.385 4.169 4.340 0.080 -0.166 0.280 48 R C -1.059 175.326 176.300 0.141 0.000 1.130 48 R CA 0.753 56.918 56.100 0.108 0.000 0.757 48 R CB -2.925 27.416 30.300 0.069 0.000 1.218 48 R HN -0.326 7.929 8.270 0.098 0.074 0.454 49 V N 0.420 120.430 119.914 0.161 0.000 2.498 49 V HA 0.206 4.406 4.120 0.135 0.000 0.279 49 V C -1.166 174.982 176.094 0.089 0.000 1.048 49 V CA -2.430 59.944 62.300 0.124 0.000 0.967 49 V CB 0.652 32.516 31.823 0.068 0.000 0.988 49 V HN -0.478 7.689 8.190 0.179 0.130 0.473 50 P HA 0.102 4.537 4.420 0.026 0.000 0.268 50 P C 0.074 177.376 177.300 0.003 0.000 1.204 50 P CA -0.531 62.586 63.100 0.027 0.000 0.768 50 P CB 0.881 32.590 31.700 0.015 0.000 0.842 51 R N 4.754 125.228 120.500 -0.042 0.000 2.096 51 R HA -0.410 3.909 4.340 -0.035 0.000 0.240 51 R C 1.976 178.133 176.300 -0.237 0.000 1.139 51 R CA 4.080 60.079 56.100 -0.169 0.000 0.952 51 R CB -0.179 29.935 30.300 -0.310 0.000 0.854 51 R HN 0.539 8.787 8.270 -0.037 0.000 0.436 52 S N -3.110 112.486 115.700 -0.173 0.000 2.507 52 S HA -0.123 4.234 4.470 -0.188 0.000 0.235 52 S C 0.624 175.192 174.600 -0.053 0.000 0.988 52 S CA 1.932 60.053 58.200 -0.132 0.000 0.944 52 S CB -0.582 62.561 63.200 -0.095 0.000 0.762 52 S HN 0.131 8.360 8.310 -0.135 0.000 0.526 53 K N -0.971 119.416 120.400 -0.022 0.000 2.374 53 K HA 0.159 4.482 4.320 0.006 0.000 0.196 53 K C -1.304 175.318 176.600 0.037 0.000 1.023 53 K CA -0.998 55.296 56.287 0.012 0.000 1.103 53 K CB 0.936 33.449 32.500 0.023 0.000 0.848 53 K HN -0.381 7.658 8.250 -0.031 0.193 0.528 54 V N 1.212 121.161 119.914 0.059 0.000 2.368 54 V HA 0.022 4.130 4.120 -0.020 0.000 0.266 54 V C -1.059 175.139 176.094 0.174 0.000 1.045 54 V CA -0.746 61.589 62.300 0.059 0.000 0.899 54 V CB -1.140 30.705 31.823 0.036 0.000 1.006 54 V HN -0.431 7.627 8.190 0.056 0.166 0.470 55 K N 9.401 129.889 120.400 0.147 0.000 2.389 55 K HA 0.319 4.720 4.320 0.134 0.000 0.261 55 K C -1.535 175.152 176.600 0.145 0.000 1.014 55 K CA -2.299 54.066 56.287 0.129 0.000 0.920 55 K CB 0.665 33.204 32.500 0.065 0.000 1.149 55 K HN 0.683 9.024 8.250 0.153 0.000 0.444 56 I N 7.220 127.877 120.570 0.145 0.000 2.471 56 I HA -0.027 4.229 4.170 0.144 0.000 0.286 56 I C -0.603 175.538 176.117 0.040 0.000 1.079 56 I CA 1.186 62.560 61.300 0.124 0.000 1.398 56 I CB 0.638 38.737 38.000 0.164 0.000 1.403 56 I HN 0.581 8.882 8.210 0.151 0.000 0.530 57 E N 5.746 125.929 120.200 -0.028 0.000 2.332 57 E HA 0.121 4.462 4.350 -0.015 0.000 0.202 57 E C -0.527 176.060 176.600 -0.021 0.000 0.877 57 E CA 0.361 56.738 56.400 -0.037 0.000 0.979 57 E CB 1.345 30.995 29.700 -0.083 0.000 0.969 57 E HN 0.508 8.817 8.360 -0.085 0.000 0.495 58 E N -1.123 119.059 120.200 -0.030 0.000 2.314 58 E HA 0.227 4.584 4.350 0.011 0.000 0.272 58 E C -1.980 174.635 176.600 0.025 0.000 0.884 58 E CA -0.916 55.482 56.400 -0.004 0.000 0.753 58 E CB 2.830 32.516 29.700 -0.023 0.000 1.213 58 E HN -0.271 8.052 8.360 -0.062 0.000 0.432 59 I N 3.877 124.474 120.570 0.046 0.000 2.517 59 I HA 0.127 4.349 4.170 0.088 0.000 0.280 59 I C -2.090 174.095 176.117 0.115 0.000 1.061 59 I CA -0.424 60.920 61.300 0.073 0.000 1.091 59 I CB 1.360 39.370 38.000 0.016 0.000 1.205 59 I HN 0.302 8.537 8.210 0.042 0.000 0.459 60 E N 8.043 128.321 120.200 0.131 0.000 2.114 60 E HA 0.270 4.683 4.350 0.105 0.000 0.266 60 E C -1.638 175.037 176.600 0.125 0.000 0.896 60 E CA -1.809 54.658 56.400 0.111 0.000 0.750 60 E CB 2.937 32.673 29.700 0.060 0.000 1.121 60 E HN 0.118 8.441 8.360 0.127 0.114 0.413 61 E N 8.570 128.841 120.200 0.118 0.000 2.265 61 E HA -0.069 4.309 4.350 -0.183 -0.138 0.272 61 E C -0.180 176.366 176.600 -0.089 0.000 1.067 61 E CA 0.547 56.914 56.400 -0.056 0.000 0.900 61 E CB 0.191 29.852 29.700 -0.066 0.000 1.017 61 E HN 0.439 8.882 8.360 0.139 0.000 0.431 62 I N 2.608 123.101 120.570 -0.129 0.000 3.217 62 I HA 0.448 4.582 4.170 -0.060 0.000 0.308 62 I C -0.899 175.153 176.117 -0.109 0.000 1.091 62 I CA -2.146 59.102 61.300 -0.086 0.000 1.013 62 I CB 2.786 40.756 38.000 -0.050 0.000 1.250 62 I HN 0.710 8.809 8.210 -0.186 0.000 0.496 63 S N 0.328 115.985 115.700 -0.072 0.000 2.585 63 S HA 0.362 4.784 4.470 -0.080 0.000 0.277 63 S C -0.176 174.389 174.600 -0.060 0.000 1.241 63 S CA -1.942 56.218 58.200 -0.065 0.000 1.041 63 S CB -0.480 62.696 63.200 -0.041 0.000 0.987 63 S HN 0.051 8.329 8.310 -0.052 0.000 0.512 64 P HA -0.180 4.203 4.420 -0.061 0.000 0.215 64 P C 0.800 178.080 177.300 -0.032 0.000 1.157 64 P CA 2.375 65.446 63.100 -0.049 0.000 0.874 64 P CB 0.066 31.741 31.700 -0.041 0.000 0.790 65 E N -4.607 115.579 120.200 -0.023 0.000 2.435 65 E HA -0.184 4.156 4.350 -0.016 0.000 0.195 65 E C 0.706 177.294 176.600 -0.020 0.000 1.029 65 E CA 2.076 58.465 56.400 -0.018 0.000 0.865 65 E CB -1.851 27.842 29.700 -0.012 0.000 0.833 65 E HN 0.567 8.914 8.360 -0.022 0.000 0.510 66 E N -1.683 118.503 120.200 -0.023 0.000 2.442 66 E HA 0.031 4.371 4.350 -0.017 0.000 0.195 66 E C 0.132 176.721 176.600 -0.018 0.000 1.030 66 E CA -0.797 55.591 56.400 -0.020 0.000 0.869 66 E CB -0.019 29.669 29.700 -0.021 0.000 0.857 66 E HN -0.618 7.569 8.360 -0.027 0.156 0.505 67 V N 1.584 121.485 119.914 -0.022 0.000 2.540 67 V HA -0.323 3.923 4.120 -0.014 -0.135 0.297 67 V C 0.285 176.373 176.094 -0.011 0.000 1.024 67 V CA 1.894 64.184 62.300 -0.017 0.000 1.105 67 V CB -0.250 31.558 31.823 -0.024 0.000 0.938 67 V HN -0.829 7.297 8.190 -0.027 0.048 0.482 68 Q N 5.861 125.659 119.800 -0.003 0.000 2.163 68 Q HA -0.089 4.249 4.340 -0.004 0.000 0.198 68 Q C 0.409 176.408 176.000 -0.001 0.000 0.954 68 Q CA 0.686 56.488 55.803 -0.000 0.000 0.851 68 Q CB 0.560 29.302 28.738 0.007 0.000 0.928 68 Q HN 0.208 8.934 8.270 0.001 -0.455 0.459 69 D N 1.956 122.356 120.400 -0.000 0.000 2.412 69 D HA 0.102 4.740 4.640 -0.003 0.000 0.257 69 D C -0.160 176.133 176.300 -0.012 0.000 1.217 69 D CA -1.105 52.892 54.000 -0.005 0.000 0.897 69 D CB 1.870 42.666 40.800 -0.006 0.000 1.132 69 D HN -0.705 7.897 8.370 0.003 -0.230 0.493 70 P HA -0.086 4.326 4.420 -0.014 0.000 0.217 70 P C 1.283 178.572 177.300 -0.017 0.000 1.151 70 P CA 1.994 65.085 63.100 -0.014 0.000 0.828 70 P CB 0.745 32.438 31.700 -0.012 0.000 0.788 71 V N -0.758 119.144 119.914 -0.020 0.000 2.270 71 V HA -0.459 3.649 4.120 -0.022 0.000 0.245 71 V C 2.211 178.290 176.094 -0.025 0.000 1.043 71 V CA 3.846 66.132 62.300 -0.024 0.000 1.014 71 V CB -0.228 31.578 31.823 -0.029 0.000 0.645 71 V HN -0.747 7.523 8.190 -0.020 -0.091 0.447 72 V N 0.389 120.287 119.914 -0.026 0.000 2.295 72 V HA -0.482 3.622 4.120 -0.027 0.000 0.246 72 V C 1.823 177.901 176.094 -0.027 0.000 1.049 72 V CA 4.720 67.004 62.300 -0.026 0.000 1.024 72 V CB -0.409 31.401 31.823 -0.022 0.000 0.648 72 V HN -0.039 8.479 8.190 -0.025 -0.343 0.447 73 K N -0.232 120.153 120.400 -0.025 0.000 2.103 73 K HA -0.393 3.909 4.320 -0.030 0.000 0.207 73 K C 2.065 178.650 176.600 -0.025 0.000 1.048 73 K CA 3.477 59.749 56.287 -0.025 0.000 0.930 73 K CB -0.194 32.294 32.500 -0.020 0.000 0.716 73 K HN -0.196 8.041 8.250 -0.021 0.000 0.444 74 A N -1.079 121.727 122.820 -0.023 0.000 1.968 74 A HA -0.164 4.144 4.320 -0.020 0.000 0.217 74 A C 2.013 179.579 177.584 -0.029 0.000 1.169 74 A CA 2.600 54.624 52.037 -0.022 0.000 0.638 74 A CB -0.724 18.265 19.000 -0.017 0.000 0.812 74 A HN -0.292 7.754 8.150 -0.022 0.092 0.446 75 L N -1.438 119.767 121.223 -0.030 0.000 2.027 75 L HA -0.329 3.992 4.340 -0.032 0.000 0.206 75 L C 2.415 179.258 176.870 -0.044 0.000 1.074 75 L CA 2.845 57.664 54.840 -0.034 0.000 0.745 75 L CB 0.138 42.180 42.059 -0.030 0.000 0.898 75 L HN -0.329 7.782 8.230 -0.028 0.102 0.433 76 V N -0.586 119.300 119.914 -0.046 0.000 2.332 76 V HA -0.544 3.541 4.120 -0.059 0.000 0.248 76 V C 2.147 178.197 176.094 -0.073 0.000 1.055 76 V CA 4.452 66.718 62.300 -0.057 0.000 1.038 76 V CB -0.399 31.392 31.823 -0.055 0.000 0.651 76 V HN 0.061 8.226 8.190 -0.040 0.000 0.450 77 Q N -2.421 117.340 119.800 -0.065 0.000 2.364 77 Q HA -0.237 4.046 4.340 -0.095 0.000 0.207 77 Q C 2.488 178.409 176.000 -0.132 0.000 0.970 77 Q CA 2.412 58.163 55.803 -0.086 0.000 0.888 77 Q CB -0.543 28.166 28.738 -0.049 0.000 0.951 77 Q HN -0.443 7.785 8.270 -0.050 0.011 0.469 78 R N -0.575 119.864 120.500 -0.100 0.000 2.189 78 R HA -0.136 4.142 4.340 -0.103 0.000 0.223 78 R C 0.832 177.052 176.300 -0.132 0.000 1.092 78 R CA 2.601 58.641 56.100 -0.099 0.000 0.989 78 R CB -0.180 30.088 30.300 -0.054 0.000 0.876 78 R HN -0.423 7.633 8.270 -0.076 0.169 0.457 79 L N -6.899 114.237 121.223 -0.145 0.000 2.728 79 L HA 0.413 4.660 4.340 -0.155 0.000 0.238 79 L C -0.237 176.473 176.870 -0.266 0.000 1.143 79 L CA -0.452 54.288 54.840 -0.167 0.000 0.937 79 L CB 0.041 42.030 42.059 -0.117 0.000 1.225 79 L HN -0.561 7.554 8.230 -0.129 0.037 0.507 80 E N -0.474 119.543 120.200 -0.305 0.000 2.561 80 E HA 0.077 4.154 4.350 -0.456 0.000 0.254 80 E C -0.675 175.591 176.600 -0.558 0.000 1.213 80 E CA -1.034 55.127 56.400 -0.399 0.000 0.995 80 E CB 1.390 30.951 29.700 -0.232 0.000 1.233 80 E HN -0.726 7.279 8.360 -0.261 0.198 0.556 81 H N -0.794 118.092 119.070 -0.308 0.000 2.527 81 H HA 0.173 4.582 4.556 -0.245 0.000 0.321 81 H C -0.011 174.974 175.328 -0.573 0.000 1.087 81 H CA -0.504 55.347 56.048 -0.329 0.000 1.337 81 H CB 0.741 30.394 29.762 -0.181 0.000 1.440 81 H HN 0.194 8.309 8.280 -0.274 0.000 0.490 82 H N 3.162 122.079 119.070 -0.256 0.000 3.145 82 H HA -0.161 4.196 4.556 -0.332 0.000 0.263 82 H C -0.577 174.454 175.328 -0.494 0.000 1.057 82 H CA -0.219 55.615 56.048 -0.357 0.000 1.477 82 H CB -0.180 29.422 29.762 -0.266 0.000 1.529 82 H HN 0.291 8.467 8.280 -0.174 0.000 0.508 83 H N 3.641 122.676 119.070 -0.057 0.000 3.138 83 H HA -0.162 4.402 4.556 0.013 0.000 0.275 83 H C 0.466 175.766 175.328 -0.048 0.000 0.997 83 H CA -0.038 55.992 56.048 -0.030 0.000 1.460 83 H CB -0.223 29.547 29.762 0.014 0.000 1.524 83 H HN 0.400 8.436 8.280 -0.406 0.000 0.532 84 H N 6.618 125.802 119.070 0.189 0.000 3.291 84 H HA -0.125 4.518 4.556 0.146 0.000 0.256 84 H C 0.012 175.435 175.328 0.158 0.000 1.315 84 H CA 0.170 56.309 56.048 0.151 0.000 1.521 84 H CB -1.133 28.694 29.762 0.108 0.000 1.621 84 H HN 0.400 8.809 8.280 0.215 0.000 0.498 85 H N 7.220 126.354 119.070 0.106 0.000 2.683 85 H HA 0.170 4.685 4.556 -0.067 0.000 0.270 85 H C -0.802 174.503 175.328 -0.039 0.000 1.201 85 H CA -1.108 54.929 56.048 -0.017 0.000 1.277 85 H CB -0.329 29.410 29.762 -0.039 0.000 1.400 85 H HN 0.031 8.455 8.280 0.240 0.000 0.504 86 H N 0.000 118.961 119.070 -0.181 0.000 2.539 86 H HA 0.000 4.538 4.556 -0.031 0.000 0.296 86 H CA 0.000 55.968 56.048 -0.132 0.000 1.023 86 H CB 0.000 29.702 29.762 -0.099 0.000 1.292 86 H HN 0.000 8.129 8.280 -0.251 0.000 0.496