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 2cxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAETLTELE AAIETVVSTF FTFAGREGRK GSLNINEFKE LATQQLPHLL DATA SEQUENCE KDVGSLDEKM KTLDVNQDSE LRFSEYWRLI GELAKEVRKE KALGIRKK 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 1.121 123.942 122.820 0.002 0.000 2.322 2 A HA 0.283 4.605 4.320 0.003 0.000 0.327 2 A C 0.011 177.597 177.584 0.004 0.000 1.134 2 A CA -0.463 51.576 52.037 0.003 0.000 0.831 2 A CB 1.001 20.003 19.000 0.003 0.000 1.288 2 A HN 0.178 8.329 8.150 0.002 0.000 0.472 3 A N 2.033 124.856 122.820 0.005 0.000 3.004 3 A HA 0.036 4.358 4.320 0.004 0.000 0.286 3 A C -0.394 177.194 177.584 0.007 0.000 1.632 3 A CA -0.530 51.510 52.037 0.005 0.000 1.339 3 A CB -1.394 17.610 19.000 0.007 0.000 1.136 3 A HN 0.409 8.562 8.150 0.005 0.000 0.577 4 E N 3.286 123.490 120.200 0.006 0.000 1.999 4 E HA -0.212 4.143 4.350 0.007 0.000 0.198 4 E C 0.425 177.029 176.600 0.008 0.000 0.960 4 E CA 0.485 56.889 56.400 0.007 0.000 0.870 4 E CB -0.157 29.546 29.700 0.005 0.000 0.827 4 E HN 0.018 8.339 8.360 0.004 0.041 0.511 5 T N 0.013 114.571 114.554 0.006 0.000 2.994 5 T HA 0.052 4.407 4.350 0.009 0.000 0.322 5 T C -0.465 174.237 174.700 0.003 0.000 1.199 5 T CA -0.666 61.438 62.100 0.006 0.000 0.945 5 T CB 0.806 69.678 68.868 0.005 0.000 1.754 5 T HN -0.150 8.093 8.240 0.005 0.000 0.571 6 L N 2.516 123.739 121.223 -0.001 0.000 2.485 6 L HA -0.051 4.284 4.340 -0.008 0.000 0.279 6 L C 0.222 177.088 176.870 -0.007 0.000 1.124 6 L CA 0.429 55.264 54.840 -0.007 0.000 0.888 6 L CB -0.800 41.251 42.059 -0.014 0.000 1.217 6 L HN 0.122 8.352 8.230 0.000 0.000 0.464 7 T N 5.588 120.139 114.554 -0.006 0.000 2.732 7 T HA 0.080 4.427 4.350 -0.004 0.000 0.287 7 T C 1.053 175.748 174.700 -0.009 0.000 0.993 7 T CA -0.959 61.138 62.100 -0.006 0.000 0.966 7 T CB 1.124 69.990 68.868 -0.003 0.000 1.047 7 T HN -0.162 8.075 8.240 -0.005 0.000 0.527 8 E N 1.201 121.396 120.200 -0.008 0.000 2.253 8 E HA -0.334 4.010 4.350 -0.011 0.000 0.202 8 E C 2.321 178.913 176.600 -0.014 0.000 1.014 8 E CA 3.002 59.396 56.400 -0.010 0.000 0.823 8 E CB -1.369 28.326 29.700 -0.008 0.000 0.736 8 E HN 0.500 8.856 8.360 -0.006 0.000 0.478 9 L N -2.635 118.580 121.223 -0.013 0.000 2.187 9 L HA -0.319 4.010 4.340 -0.017 0.000 0.213 9 L C 1.957 178.812 176.870 -0.025 0.000 1.100 9 L CA 2.063 56.893 54.840 -0.017 0.000 0.765 9 L CB -1.286 40.766 42.059 -0.012 0.000 0.904 9 L HN -0.296 7.882 8.230 -0.010 0.046 0.437 10 E N -1.196 118.988 120.200 -0.027 0.000 2.130 10 E HA -0.408 3.913 4.350 -0.048 0.000 0.196 10 E C 2.002 178.577 176.600 -0.042 0.000 0.998 10 E CA 2.807 59.183 56.400 -0.039 0.000 0.806 10 E CB -1.165 28.514 29.700 -0.035 0.000 0.738 10 E HN 0.630 8.822 8.360 -0.021 0.155 0.459 11 A N -1.565 121.236 122.820 -0.031 0.000 1.978 11 A HA -0.234 4.069 4.320 -0.030 0.000 0.220 11 A C 2.253 179.815 177.584 -0.037 0.000 1.170 11 A CA 2.499 54.518 52.037 -0.030 0.000 0.636 11 A CB -0.976 18.011 19.000 -0.022 0.000 0.810 11 A HN -0.261 7.864 8.150 -0.025 0.009 0.448 12 A N -2.031 120.766 122.820 -0.039 0.000 2.014 12 A HA -0.189 4.105 4.320 -0.045 0.000 0.218 12 A C 0.966 178.511 177.584 -0.066 0.000 1.163 12 A CA 2.002 54.011 52.037 -0.046 0.000 0.652 12 A CB -0.566 18.411 19.000 -0.038 0.000 0.808 12 A HN 0.045 8.021 8.150 -0.033 0.154 0.449 13 I N -1.621 118.909 120.570 -0.067 0.000 2.423 13 I HA -0.388 3.730 4.170 -0.088 0.000 0.254 13 I C 1.324 177.383 176.117 -0.097 0.000 1.151 13 I CA 2.226 63.473 61.300 -0.089 0.000 1.421 13 I CB -0.652 37.284 38.000 -0.107 0.000 1.079 13 I HN -0.134 7.876 8.210 -0.057 0.166 0.431 14 E N -1.569 118.587 120.200 -0.074 0.000 2.110 14 E HA -0.270 4.051 4.350 -0.049 0.000 0.193 14 E C 2.765 179.321 176.600 -0.074 0.000 0.988 14 E CA 3.152 59.517 56.400 -0.058 0.000 0.804 14 E CB -0.741 28.936 29.700 -0.039 0.000 0.745 14 E HN -0.539 7.634 8.360 -0.063 0.149 0.458 15 T N 3.140 117.641 114.554 -0.088 0.000 2.639 15 T HA -0.329 3.977 4.350 -0.074 0.000 0.261 15 T C 1.794 176.388 174.700 -0.177 0.000 1.053 15 T CA 4.168 66.208 62.100 -0.099 0.000 1.158 15 T CB -0.023 68.796 68.868 -0.082 0.000 0.863 15 T HN -0.430 7.656 8.240 -0.080 0.106 0.413 16 V N 2.349 122.110 119.914 -0.254 0.000 2.380 16 V HA -0.379 3.456 4.120 -0.475 0.000 0.251 16 V C 1.101 176.663 176.094 -0.887 0.000 1.063 16 V CA 3.542 65.522 62.300 -0.533 0.000 1.055 16 V CB -0.149 31.390 31.823 -0.474 0.000 0.657 16 V HN -0.626 7.451 8.190 -0.189 0.000 0.455 17 V N -2.777 116.888 119.914 -0.414 0.000 2.488 17 V HA -0.293 3.862 4.120 0.059 0.000 0.246 17 V C 0.248 176.331 176.094 -0.019 0.000 1.046 17 V CA 2.541 64.792 62.300 -0.081 0.000 1.053 17 V CB 0.021 31.901 31.823 0.094 0.000 0.679 17 V HN -0.039 7.981 8.190 -0.256 0.016 0.458 18 S N -1.958 113.708 115.700 -0.057 0.000 2.527 18 S HA -0.073 4.409 4.470 0.020 0.000 0.222 18 S C 0.799 175.393 174.600 -0.009 0.000 0.985 18 S CA 2.275 60.468 58.200 -0.013 0.000 0.921 18 S CB 0.373 63.564 63.200 -0.015 0.000 0.772 18 S HN -0.094 7.969 8.310 -0.093 0.191 0.529 19 T N 1.848 116.370 114.554 -0.053 0.000 3.139 19 T HA -0.117 4.246 4.350 0.022 0.000 0.226 19 T C 0.803 175.577 174.700 0.122 0.000 1.010 19 T CA 1.788 63.891 62.100 0.004 0.000 1.487 19 T CB 0.150 68.995 68.868 -0.038 0.000 1.204 19 T HN -0.075 7.930 8.240 -0.139 0.152 0.437 20 F N 0.960 120.891 119.950 -0.032 0.000 2.270 20 F HA -0.028 4.598 4.527 0.164 0.000 0.295 20 F C 1.039 177.075 175.800 0.394 0.000 1.087 20 F CA 0.985 59.082 58.000 0.161 0.000 1.365 20 F CB 1.287 40.362 39.000 0.124 0.000 1.056 20 F HN -0.553 7.789 8.300 0.071 0.000 0.506 21 F N -2.145 117.699 119.950 -0.175 0.000 2.408 21 F HA -0.208 3.893 4.527 -0.710 0.000 0.300 21 F C 1.653 177.291 175.800 -0.269 0.000 1.090 21 F CA 0.344 58.128 58.000 -0.360 0.000 1.427 21 F CB -1.918 36.996 39.000 -0.143 0.000 1.070 21 F HN -0.564 7.764 8.300 0.046 0.000 0.549 22 T N -2.090 112.513 114.554 0.082 0.000 3.025 22 T HA -0.319 4.054 4.350 0.038 0.000 0.270 22 T C 1.391 176.128 174.700 0.061 0.000 1.126 22 T CA 2.621 64.756 62.100 0.059 0.000 1.105 22 T CB -0.521 68.396 68.868 0.082 0.000 0.884 22 T HN -0.558 7.699 8.240 0.119 0.055 0.522 23 F N 1.996 121.919 119.950 -0.046 0.000 2.641 23 F HA 0.157 4.816 4.527 0.007 -0.127 0.298 23 F C 0.676 176.447 175.800 -0.048 0.000 1.146 23 F CA -0.710 57.267 58.000 -0.039 0.000 1.464 23 F CB -1.577 37.400 39.000 -0.040 0.000 1.101 23 F HN -0.022 8.152 8.300 0.088 0.179 0.585 24 A N 1.851 124.444 122.820 -0.378 0.000 1.958 24 A HA -0.479 3.517 4.320 -0.540 0.000 0.221 24 A C 1.443 178.964 177.584 -0.105 0.000 1.178 24 A CA 3.155 54.985 52.037 -0.344 0.000 0.642 24 A CB -1.157 17.686 19.000 -0.262 0.000 0.816 24 A HN 0.035 7.788 8.150 -0.369 0.175 0.453 25 G N -2.552 106.234 108.800 -0.024 0.000 2.626 25 G HA2 -0.435 3.521 3.960 -0.006 0.000 0.224 25 G HA3 -0.435 3.549 3.960 0.040 0.000 0.224 25 G C 1.048 175.976 174.900 0.046 0.000 1.095 25 G CA 1.886 46.997 45.100 0.018 0.000 0.738 25 G HN -0.536 7.726 8.290 -0.024 0.013 0.600 26 R N -1.174 119.393 120.500 0.111 0.000 2.119 26 R HA -0.322 4.085 4.340 0.111 0.000 0.246 26 R C 1.433 177.772 176.300 0.065 0.000 1.146 26 R CA 1.544 57.722 56.100 0.132 0.000 0.962 26 R CB -0.227 30.232 30.300 0.265 0.000 0.863 26 R HN -0.087 8.118 8.270 0.162 0.162 0.442 27 E N -1.812 118.405 120.200 0.028 0.000 2.194 27 E HA 0.094 4.445 4.350 0.001 0.000 0.284 27 E C 0.794 177.375 176.600 -0.032 0.000 1.035 27 E CA -0.932 55.460 56.400 -0.012 0.000 0.836 27 E CB -0.430 29.241 29.700 -0.048 0.000 1.070 27 E HN -0.288 7.981 8.360 0.017 0.101 0.401 28 G N 4.814 113.596 108.800 -0.029 0.000 2.838 28 G HA2 -0.448 3.499 3.960 -0.021 0.000 0.215 28 G HA3 -0.448 3.492 3.960 -0.033 0.000 0.215 28 G C -0.152 174.717 174.900 -0.052 0.000 1.327 28 G CA 1.178 46.258 45.100 -0.033 0.000 0.802 28 G HN 0.250 8.527 8.290 -0.021 0.000 0.658 29 R N 0.965 121.421 120.500 -0.073 0.000 2.829 29 R HA -0.161 4.133 4.340 -0.076 0.000 0.267 29 R C 1.002 177.241 176.300 -0.100 0.000 0.985 29 R CA 0.708 56.751 56.100 -0.094 0.000 1.128 29 R CB 0.355 30.575 30.300 -0.134 0.000 1.010 29 R HN -0.281 7.945 8.270 -0.073 0.000 0.449 30 K N 2.859 123.201 120.400 -0.096 0.000 3.141 30 K HA 0.177 4.449 4.320 -0.081 0.000 0.248 30 K C -0.906 175.631 176.600 -0.104 0.000 1.282 30 K CA -0.679 55.557 56.287 -0.084 0.000 1.251 30 K CB -1.980 30.488 32.500 -0.054 0.000 1.533 30 K HN 0.339 8.534 8.250 -0.092 0.000 0.409 31 G N -0.950 107.747 108.800 -0.172 0.000 2.726 31 G HA2 -0.006 3.881 3.960 -0.122 0.000 0.221 31 G HA3 -0.006 3.599 3.960 -0.592 0.000 0.221 31 G C -1.735 173.169 174.900 0.007 0.000 1.327 31 G CA 0.035 44.988 45.100 -0.246 0.000 0.884 31 G HN -0.540 7.555 8.290 -0.181 0.086 0.581 32 S N -2.495 113.151 115.700 -0.090 0.000 2.720 32 S HA 0.061 4.540 4.470 -0.126 -0.085 0.287 32 S C -1.790 172.699 174.600 -0.185 0.000 1.168 32 S CA -1.407 56.753 58.200 -0.066 0.000 0.832 32 S CB 2.611 65.882 63.200 0.118 0.000 1.166 32 S HN -0.753 7.432 8.310 -0.208 0.000 0.493 33 L N -1.733 119.310 121.223 -0.301 0.000 2.375 33 L HA 0.378 4.475 4.340 -0.406 0.000 0.268 33 L C -1.562 175.114 176.870 -0.324 0.000 1.058 33 L CA -1.156 53.393 54.840 -0.485 0.000 0.803 33 L CB 2.818 44.353 42.059 -0.873 0.000 1.212 33 L HN -0.328 7.604 8.230 -0.324 0.103 0.451 34 N N 1.950 120.552 118.700 -0.163 0.000 2.014 34 N HA 0.213 5.139 4.740 0.026 -0.170 0.135 34 N C -0.889 174.882 175.510 0.435 0.000 1.468 34 N CA 0.055 53.176 53.050 0.119 0.000 1.088 34 N CB 2.121 40.686 38.487 0.130 0.000 1.197 34 N HN 0.320 8.578 8.380 -0.205 0.000 0.312 35 I N -7.697 113.133 120.570 0.433 0.000 3.578 35 I HA 0.244 4.817 4.170 0.672 0.000 0.321 35 I C -0.663 175.570 176.117 0.193 0.000 1.510 35 I CA -1.871 59.647 61.300 0.363 0.000 1.002 35 I CB -0.534 37.498 38.000 0.052 0.000 1.427 35 I HN -0.124 8.277 8.210 0.318 0.000 0.575 36 N N 1.757 120.555 118.700 0.163 0.000 2.176 36 N HA -0.230 4.525 4.740 0.025 0.000 0.187 36 N C 1.821 177.182 175.510 -0.248 0.000 1.043 36 N CA 2.821 55.868 53.050 -0.005 0.000 0.851 36 N CB 0.144 38.680 38.487 0.081 0.000 1.018 36 N HN -0.042 8.614 8.380 0.460 0.000 0.436 37 E N 0.170 119.905 120.200 -0.775 0.000 2.358 37 E HA -0.191 3.967 4.350 -0.320 0.000 0.195 37 E C 1.860 178.088 176.600 -0.619 0.000 1.010 37 E CA 2.341 58.289 56.400 -0.753 0.000 0.856 37 E CB -0.891 28.398 29.700 -0.686 0.000 0.795 37 E HN 0.298 8.076 8.360 -0.969 0.000 0.504 38 F N 0.064 119.449 119.950 -0.942 0.000 2.236 38 F HA -0.313 4.631 4.527 0.695 0.000 0.302 38 F C 0.903 176.700 175.800 -0.004 0.000 1.073 38 F CA 2.715 60.775 58.000 0.099 0.000 1.336 38 F CB -0.518 38.733 39.000 0.418 0.000 1.040 38 F HN 0.007 7.540 8.300 -1.344 -0.039 0.507 39 K N -3.231 117.274 120.400 0.174 0.000 2.442 39 K HA -0.332 4.103 4.320 0.192 0.000 0.198 39 K C 1.222 177.842 176.600 0.033 0.000 1.044 39 K CA 2.410 58.765 56.287 0.114 0.000 0.948 39 K CB -0.626 31.902 32.500 0.046 0.000 0.762 39 K HN -0.404 7.729 8.250 0.044 0.144 0.472 40 E N -0.762 119.420 120.200 -0.030 0.000 2.481 40 E HA -0.071 4.253 4.350 -0.042 0.000 0.195 40 E C 1.348 177.870 176.600 -0.131 0.000 1.047 40 E CA 1.477 57.837 56.400 -0.066 0.000 0.867 40 E CB -0.756 28.906 29.700 -0.062 0.000 0.858 40 E HN 0.269 8.371 8.360 -0.052 0.227 0.513 41 L N 0.913 122.024 121.223 -0.187 0.000 1.958 41 L HA -0.140 3.949 4.340 -0.419 0.000 0.211 41 L C 1.631 178.433 176.870 -0.114 0.000 1.139 41 L CA 2.682 57.330 54.840 -0.320 0.000 0.815 41 L CB -1.197 40.500 42.059 -0.605 0.000 0.910 41 L HN 0.558 8.515 8.230 -0.093 0.218 0.456 42 A N -1.131 121.690 122.820 0.001 0.000 1.985 42 A HA -0.384 4.074 4.320 0.036 -0.116 0.223 42 A C 2.120 179.715 177.584 0.018 0.000 1.189 42 A CA 3.067 55.128 52.037 0.040 0.000 0.658 42 A CB -1.299 17.757 19.000 0.092 0.000 0.820 42 A HN 0.390 8.525 8.150 0.077 0.061 0.464 43 T N -4.255 110.303 114.554 0.007 0.000 2.674 43 T HA -0.381 3.973 4.350 0.007 0.000 0.265 43 T C 1.439 176.126 174.700 -0.021 0.000 1.039 43 T CA 2.678 64.776 62.100 -0.002 0.000 1.150 43 T CB -0.414 68.452 68.868 -0.004 0.000 0.864 43 T HN -0.197 8.016 8.240 0.011 0.034 0.427 44 Q N -1.445 118.329 119.800 -0.044 0.000 2.212 44 Q HA -0.014 4.295 4.340 -0.052 0.000 0.199 44 Q C 1.195 177.158 176.000 -0.061 0.000 0.950 44 Q CA 1.771 57.538 55.803 -0.060 0.000 0.863 44 Q CB 0.508 29.200 28.738 -0.078 0.000 0.944 44 Q HN -0.359 7.877 8.270 -0.056 0.000 0.465 45 Q N -3.246 116.532 119.800 -0.037 0.000 2.435 45 Q HA -0.112 4.250 4.340 0.038 0.000 0.207 45 Q C 1.234 177.294 176.000 0.100 0.000 0.956 45 Q CA 1.468 57.306 55.803 0.059 0.000 0.917 45 Q CB 0.070 28.846 28.738 0.064 0.000 0.997 45 Q HN 0.262 8.374 8.270 -0.055 0.125 0.497 46 L N 0.362 121.606 121.223 0.034 0.000 1.957 46 L HA -0.187 4.153 4.340 0.048 0.028 0.228 46 L C -1.182 175.714 176.870 0.043 0.000 1.086 46 L CA 3.114 57.976 54.840 0.037 0.000 0.796 46 L CB -1.472 40.596 42.059 0.015 0.000 0.900 46 L HN -0.193 7.809 8.230 0.009 0.232 0.439 47 P HA 0.026 4.457 4.420 0.018 0.000 0.266 47 P C -1.606 175.668 177.300 -0.043 0.000 1.586 47 P CA -0.434 62.662 63.100 -0.006 0.000 1.088 47 P CB -1.271 30.410 31.700 -0.031 0.000 1.584 48 H N 4.077 123.136 119.070 -0.019 0.000 2.885 48 H HA 0.064 4.606 4.556 -0.024 0.000 0.263 48 H C 0.258 175.577 175.328 -0.015 0.000 1.564 48 H CA -0.320 55.716 56.048 -0.020 0.000 1.632 48 H CB 2.308 32.058 29.762 -0.021 0.000 1.650 48 H HN -0.175 8.161 8.280 0.143 0.030 0.928 49 L N -1.090 120.266 121.223 0.222 0.000 2.046 49 L HA 0.001 4.377 4.340 0.061 0.000 0.203 49 L C 2.143 179.064 176.870 0.086 0.000 1.111 49 L CA 1.136 56.043 54.840 0.111 0.000 0.769 49 L CB 0.282 42.404 42.059 0.105 0.000 0.914 49 L HN -0.041 8.468 8.230 0.465 0.000 0.448 50 L N -1.697 119.569 121.223 0.071 0.000 2.955 50 L HA 0.008 4.364 4.340 0.028 0.000 0.238 50 L C -1.178 175.703 176.870 0.017 0.000 1.359 50 L CA -1.122 53.735 54.840 0.028 0.000 1.214 50 L CB -1.604 40.457 42.059 0.003 0.000 1.600 50 L HN -0.217 8.062 8.230 0.083 0.000 0.442 51 K N 0.099 120.535 120.400 0.061 0.000 2.606 51 K HA -0.331 4.030 4.320 0.068 0.000 0.279 51 K C -0.088 176.520 176.600 0.013 0.000 0.961 51 K CA 1.122 57.444 56.287 0.058 0.000 1.002 51 K CB 0.422 32.969 32.500 0.079 0.000 0.871 51 K HN -0.734 7.471 8.250 0.085 0.096 0.508 52 D N 3.282 123.684 120.400 0.003 0.000 2.338 52 D HA -0.070 4.569 4.640 -0.003 0.000 0.224 52 D C -0.397 175.912 176.300 0.015 0.000 0.967 52 D CA 1.230 55.231 54.000 0.001 0.000 0.896 52 D CB 0.829 41.624 40.800 -0.008 0.000 1.028 52 D HN 0.320 8.694 8.370 0.006 0.000 0.493 53 V N -0.621 119.307 119.914 0.024 0.000 3.373 53 V HA -0.147 3.991 4.120 0.030 0.000 0.411 53 V C -1.761 174.351 176.094 0.031 0.000 0.660 53 V CA 0.405 62.721 62.300 0.027 0.000 1.878 53 V CB -0.132 31.703 31.823 0.021 0.000 2.354 53 V HN -0.282 7.925 8.190 0.029 0.000 0.484 54 G N 4.426 113.248 108.800 0.037 0.000 2.624 54 G HA2 -0.211 3.780 3.960 0.051 0.000 0.292 54 G HA3 -0.211 3.780 3.960 0.051 0.000 0.292 54 G C -0.978 173.945 174.900 0.038 0.000 0.777 54 G CA 0.209 45.336 45.100 0.045 0.000 1.883 54 G HN 0.165 8.478 8.290 0.038 0.000 0.505 55 S N 3.941 119.661 115.700 0.034 0.000 2.544 55 S HA -0.168 4.316 4.470 0.024 0.000 0.290 55 S C 1.712 176.329 174.600 0.028 0.000 1.276 55 S CA 0.004 58.221 58.200 0.027 0.000 1.075 55 S CB 0.781 63.995 63.200 0.024 0.000 0.849 55 S HN -0.484 7.837 8.310 0.035 0.010 0.494 56 L N 6.748 127.985 121.223 0.024 0.000 1.997 56 L HA -0.449 3.907 4.340 0.026 0.000 0.227 56 L C 1.669 178.552 176.870 0.021 0.000 1.087 56 L CA 3.760 58.613 54.840 0.022 0.000 0.797 56 L CB -0.201 41.868 42.059 0.017 0.000 0.902 56 L HN 0.462 8.704 8.230 0.021 0.000 0.441 57 D N -4.420 115.990 120.400 0.017 0.000 2.092 57 D HA -0.389 4.258 4.640 0.011 0.000 0.193 57 D C 1.783 178.092 176.300 0.015 0.000 0.994 57 D CA 3.044 57.052 54.000 0.013 0.000 0.828 57 D CB -0.891 39.916 40.800 0.011 0.000 0.963 57 D HN 0.239 8.619 8.370 0.016 0.000 0.450 58 E N 0.275 120.486 120.200 0.020 0.000 2.097 58 E HA -0.450 3.911 4.350 0.018 0.000 0.196 58 E C 2.130 178.746 176.600 0.027 0.000 1.000 58 E CA 2.894 59.308 56.400 0.024 0.000 0.804 58 E CB -0.203 29.516 29.700 0.032 0.000 0.740 58 E HN -0.132 8.240 8.360 0.021 0.000 0.454 59 K N -4.021 116.401 120.400 0.037 0.000 2.280 59 K HA -0.255 4.109 4.320 0.072 0.000 0.202 59 K C 1.800 178.412 176.600 0.019 0.000 1.047 59 K CA 2.569 58.886 56.287 0.050 0.000 0.942 59 K CB -0.176 32.361 32.500 0.061 0.000 0.739 59 K HN 0.481 8.546 8.250 0.036 0.207 0.457 60 M N -2.347 117.258 119.600 0.009 0.000 2.191 60 M HA -0.111 4.367 4.480 -0.003 0.000 0.262 60 M C 1.923 178.211 176.300 -0.020 0.000 1.083 60 M CA 1.631 56.929 55.300 -0.003 0.000 1.154 60 M CB -0.054 32.548 32.600 0.003 0.000 1.344 60 M HN -0.202 7.910 8.290 0.014 0.186 0.431 61 K N -0.191 120.201 120.400 -0.014 0.000 1.991 61 K HA -0.232 4.078 4.320 -0.017 0.000 0.212 61 K C 2.536 179.111 176.600 -0.042 0.000 1.049 61 K CA 3.116 59.392 56.287 -0.019 0.000 0.932 61 K CB -0.859 31.637 32.500 -0.006 0.000 0.717 61 K HN 0.349 8.597 8.250 -0.004 0.000 0.441 62 T N 2.464 116.991 114.554 -0.045 0.000 2.795 62 T HA -0.450 3.870 4.350 -0.049 0.000 0.266 62 T C 1.561 176.142 174.700 -0.198 0.000 1.056 62 T CA 3.324 65.373 62.100 -0.085 0.000 1.141 62 T CB -0.331 68.505 68.868 -0.053 0.000 0.840 62 T HN -0.249 7.978 8.240 -0.021 0.000 0.493 63 L N 0.436 121.542 121.223 -0.197 0.000 1.956 63 L HA -0.501 3.591 4.340 -0.413 0.000 0.216 63 L C 1.436 178.219 176.870 -0.145 0.000 1.073 63 L CA 4.297 59.001 54.840 -0.227 0.000 0.762 63 L CB -0.554 41.439 42.059 -0.110 0.000 0.889 63 L HN -0.675 7.332 8.230 -0.130 0.145 0.433 64 D N -2.119 118.237 120.400 -0.073 0.000 2.133 64 D HA -0.355 4.272 4.640 -0.021 0.000 0.195 64 D C 2.751 179.036 176.300 -0.025 0.000 0.997 64 D CA 3.511 57.492 54.000 -0.033 0.000 0.840 64 D CB -0.044 40.748 40.800 -0.015 0.000 0.947 64 D HN -0.566 7.766 8.370 -0.064 0.000 0.452 65 V N 0.362 120.254 119.914 -0.037 0.000 2.220 65 V HA -0.404 3.724 4.120 0.014 0.000 0.242 65 V C 1.651 177.744 176.094 -0.002 0.000 1.041 65 V CA 3.713 66.008 62.300 -0.009 0.000 0.990 65 V CB 0.120 31.939 31.823 -0.006 0.000 0.634 65 V HN -0.652 7.441 8.190 -0.051 0.067 0.452 66 N N -1.552 117.114 118.700 -0.056 0.000 2.878 66 N HA -0.030 4.747 4.740 0.062 0.000 0.282 66 N C 0.261 175.723 175.510 -0.080 0.000 1.284 66 N CA -0.158 52.880 53.050 -0.019 0.000 1.053 66 N CB -1.521 37.004 38.487 0.064 0.000 1.382 66 N HN 0.174 8.396 8.380 -0.113 0.090 0.529 67 Q N 1.201 120.976 119.800 -0.041 0.000 1.975 67 Q HA -0.318 4.068 4.340 -0.048 -0.075 0.205 67 Q C 0.106 176.101 176.000 -0.008 0.000 0.990 67 Q CA 3.554 59.343 55.803 -0.022 0.000 0.845 67 Q CB 0.145 28.889 28.738 0.009 0.000 0.913 67 Q HN -0.374 7.800 8.270 -0.008 0.091 0.420 68 D N -1.182 119.203 120.400 -0.025 0.000 2.676 68 D HA 0.099 4.964 4.640 -0.137 -0.307 0.239 68 D C -0.178 176.004 176.300 -0.197 0.000 1.213 68 D CA -0.203 53.726 54.000 -0.118 0.000 0.835 68 D CB -1.423 39.303 40.800 -0.125 0.000 1.009 68 D HN 0.051 8.427 8.370 0.010 0.000 0.479 69 S N -1.925 113.720 115.700 -0.091 0.000 2.428 69 S HA -0.443 4.023 4.470 -0.008 0.000 0.240 69 S C -0.645 173.620 174.600 -0.559 0.000 1.036 69 S CA 2.604 60.757 58.200 -0.078 0.000 1.009 69 S CB 0.347 63.791 63.200 0.407 0.000 0.803 69 S HN -0.612 7.526 8.310 -0.000 0.172 0.486 70 E N -4.214 115.591 120.200 -0.657 0.000 2.244 70 E HA 0.168 3.876 4.350 -1.071 0.000 0.266 70 E C -1.970 174.321 176.600 -0.516 0.000 0.914 70 E CA -1.568 54.342 56.400 -0.817 0.000 0.794 70 E CB 2.343 31.549 29.700 -0.823 0.000 1.210 70 E HN -0.473 7.565 8.360 -0.482 0.032 0.414 71 L N 1.365 122.295 121.223 -0.489 0.000 2.434 71 L HA 0.411 4.465 4.340 -0.477 0.000 0.260 71 L C -1.453 174.872 176.870 -0.909 0.000 0.983 71 L CA -0.908 53.485 54.840 -0.745 0.000 0.820 71 L CB 3.640 45.074 42.059 -1.042 0.000 1.361 71 L HN 0.120 8.211 8.230 -0.231 0.000 0.410 72 R N 3.153 123.361 120.500 -0.487 0.000 2.287 72 R HA 0.165 4.298 4.340 -0.345 0.000 0.197 72 R C 0.510 176.675 176.300 -0.224 0.000 0.900 72 R CA -0.226 55.689 56.100 -0.308 0.000 1.052 72 R CB 0.682 30.908 30.300 -0.124 0.000 1.117 72 R HN 0.925 8.948 8.270 -0.243 0.101 0.568 73 F N 0.283 119.981 119.950 -0.419 0.000 2.422 73 F HA 0.140 4.533 4.527 -0.222 0.000 0.235 73 F C -0.197 175.396 175.800 -0.345 0.000 1.125 73 F CA 0.496 58.317 58.000 -0.299 0.000 0.977 73 F CB 0.143 39.019 39.000 -0.208 0.000 1.085 73 F HN 0.022 8.350 8.300 0.190 0.087 0.635 74 S N -2.484 112.337 115.700 -1.466 0.000 2.549 74 S HA 0.055 4.167 4.470 -0.597 0.000 0.225 74 S C 0.988 174.639 174.600 -1.582 0.000 1.039 74 S CA 0.933 58.517 58.200 -1.026 0.000 0.942 74 S CB 0.460 63.347 63.200 -0.522 0.000 0.881 74 S HN -0.207 6.105 8.310 -3.330 0.000 0.503 75 E N 3.111 122.080 120.200 -2.051 0.000 2.445 75 E HA -0.108 1.958 4.350 -3.806 0.000 0.204 75 E C 0.328 176.039 176.600 -1.481 0.000 1.194 75 E CA 0.682 55.784 56.400 -2.164 0.000 0.950 75 E CB -2.328 26.705 29.700 -1.112 0.000 0.976 75 E HN 0.664 7.532 8.360 -2.486 0.000 0.519 76 Y N 1.222 120.904 120.300 -1.030 0.000 2.439 76 Y HA -0.184 4.071 4.550 -0.492 0.000 0.292 76 Y C 1.744 177.432 175.900 -0.354 0.000 1.130 76 Y CA 0.971 58.755 58.100 -0.527 0.000 1.254 76 Y CB -0.458 37.829 38.460 -0.288 0.000 1.000 76 Y HN 0.042 7.626 8.280 -0.947 0.127 0.554 77 W N -2.398 118.928 121.300 0.045 0.000 2.480 77 W HA -0.314 4.364 4.660 0.030 0.000 0.257 77 W C 0.983 177.510 176.519 0.013 0.000 1.235 77 W CA 0.682 58.036 57.345 0.016 0.000 1.218 77 W CB -1.710 27.739 29.460 -0.018 0.000 1.131 77 W HN -0.679 7.140 8.180 -0.554 0.028 0.606 78 R N -1.410 119.038 120.500 -0.086 0.000 2.073 78 R HA -0.291 4.210 4.340 0.268 0.000 0.229 78 R C 2.148 178.480 176.300 0.054 0.000 1.120 78 R CA 1.570 57.697 56.100 0.046 0.000 0.967 78 R CB -0.367 29.840 30.300 -0.156 0.000 0.862 78 R HN -0.373 7.345 8.270 -0.585 0.201 0.436 79 L N -1.267 119.953 121.223 -0.005 0.000 2.261 79 L HA -0.276 4.112 4.340 0.080 0.000 0.216 79 L C 2.186 179.152 176.870 0.161 0.000 1.114 79 L CA 2.147 57.042 54.840 0.092 0.000 0.777 79 L CB -0.806 41.343 42.059 0.151 0.000 0.910 79 L HN -0.105 7.984 8.230 -0.054 0.109 0.440 80 I N -1.019 119.638 120.570 0.145 0.000 2.087 80 I HA -0.460 3.780 4.170 0.117 0.000 0.240 80 I C 1.516 177.714 176.117 0.133 0.000 1.054 80 I CA 3.273 64.656 61.300 0.139 0.000 1.311 80 I CB -0.119 37.976 38.000 0.158 0.000 1.024 80 I HN -0.970 7.141 8.210 0.148 0.188 0.402 81 G N -5.095 103.793 108.800 0.146 0.000 2.920 81 G HA2 -0.117 3.910 3.960 0.112 0.000 0.208 81 G HA3 -0.117 3.923 3.960 0.134 0.000 0.208 81 G C 0.710 175.711 174.900 0.168 0.000 1.159 81 G CA 0.317 45.499 45.100 0.137 0.000 0.784 81 G HN -0.336 8.051 8.290 0.161 0.000 0.535 82 E N 2.181 122.507 120.200 0.211 0.000 2.022 82 E HA -0.122 4.403 4.350 0.293 0.000 0.190 82 E C 2.132 178.878 176.600 0.243 0.000 0.973 82 E CA 1.228 57.806 56.400 0.297 0.000 0.816 82 E CB -0.241 29.739 29.700 0.466 0.000 0.781 82 E HN -0.146 8.163 8.360 0.199 0.171 0.456 83 L N -1.076 120.283 121.223 0.226 0.000 2.197 83 L HA -0.359 4.038 4.340 0.095 0.000 0.215 83 L C 1.900 178.817 176.870 0.078 0.000 1.095 83 L CA 2.925 57.837 54.840 0.120 0.000 0.764 83 L CB -0.467 41.644 42.059 0.086 0.000 0.897 83 L HN -0.234 8.156 8.230 0.268 0.000 0.436 84 A N -2.258 120.615 122.820 0.089 0.000 1.968 84 A HA -0.259 4.087 4.320 0.042 0.000 0.217 84 A C 1.376 178.989 177.584 0.049 0.000 1.169 84 A CA 2.715 54.788 52.037 0.060 0.000 0.638 84 A CB -0.785 18.254 19.000 0.064 0.000 0.812 84 A HN -0.096 8.088 8.150 0.115 0.035 0.446 85 K N -3.095 117.349 120.400 0.074 0.000 2.189 85 K HA -0.421 3.928 4.320 0.050 0.000 0.207 85 K C 2.293 178.891 176.600 -0.004 0.000 1.046 85 K CA 3.472 59.790 56.287 0.051 0.000 0.928 85 K CB -0.588 31.962 32.500 0.083 0.000 0.720 85 K HN 0.268 8.455 8.250 0.110 0.129 0.458 86 E N -2.775 117.422 120.200 -0.005 0.000 2.060 86 E HA -0.129 4.173 4.350 -0.079 0.000 0.189 86 E C 2.032 178.611 176.600 -0.036 0.000 0.974 86 E CA 1.932 58.308 56.400 -0.039 0.000 0.808 86 E CB -0.199 29.485 29.700 -0.027 0.000 0.768 86 E HN -0.757 7.579 8.360 0.023 0.037 0.453 87 V N 0.599 120.507 119.914 -0.011 0.000 2.427 87 V HA -0.383 3.729 4.120 -0.014 0.000 0.248 87 V C 1.764 177.852 176.094 -0.010 0.000 1.051 87 V CA 2.776 65.071 62.300 -0.008 0.000 1.048 87 V CB -0.498 31.328 31.823 0.005 0.000 0.666 87 V HN -0.797 7.309 8.190 0.003 0.086 0.456 88 R N -0.753 119.744 120.500 -0.005 0.000 2.171 88 R HA -0.417 3.925 4.340 0.003 0.000 0.232 88 R C 2.722 179.013 176.300 -0.016 0.000 1.116 88 R CA 3.962 60.059 56.100 -0.004 0.000 0.901 88 R CB -0.199 30.103 30.300 0.004 0.000 0.850 88 R HN 0.679 8.833 8.270 0.002 0.118 0.431 89 K N -2.704 117.676 120.400 -0.034 0.000 2.147 89 K HA -0.225 4.078 4.320 -0.028 0.000 0.205 89 K C 1.795 178.372 176.600 -0.038 0.000 1.049 89 K CA 2.830 59.092 56.287 -0.042 0.000 0.936 89 K CB -1.087 31.369 32.500 -0.073 0.000 0.722 89 K HN 0.058 8.283 8.250 -0.042 0.000 0.446 90 E N -1.151 119.024 120.200 -0.042 0.000 2.409 90 E HA -0.176 4.155 4.350 -0.032 0.000 0.198 90 E C 1.800 178.390 176.600 -0.017 0.000 1.024 90 E CA 1.576 57.957 56.400 -0.031 0.000 0.861 90 E CB -0.861 28.820 29.700 -0.032 0.000 0.788 90 E HN -0.459 7.787 8.360 -0.048 0.085 0.521 91 K N -1.818 118.574 120.400 -0.013 0.000 2.002 91 K HA -0.264 4.053 4.320 -0.005 0.000 0.209 91 K C 1.564 178.160 176.600 -0.006 0.000 1.048 91 K CA 2.779 59.062 56.287 -0.007 0.000 0.930 91 K CB -0.439 32.059 32.500 -0.004 0.000 0.714 91 K HN -0.107 7.933 8.250 -0.016 0.200 0.438 92 A N -0.836 121.980 122.820 -0.007 0.000 1.861 92 A HA -0.042 4.276 4.320 -0.003 0.000 0.212 92 A C 2.190 179.771 177.584 -0.005 0.000 1.199 92 A CA 2.017 54.051 52.037 -0.005 0.000 0.613 92 A CB -0.303 18.694 19.000 -0.005 0.000 0.846 92 A HN -0.732 7.412 8.150 -0.010 0.000 0.446 93 L N -2.234 118.984 121.223 -0.008 0.000 2.189 93 L HA -0.336 4.002 4.340 -0.003 0.000 0.214 93 L C 1.184 178.052 176.870 -0.004 0.000 1.097 93 L CA 1.652 56.488 54.840 -0.006 0.000 0.764 93 L CB 0.017 42.070 42.059 -0.010 0.000 0.900 93 L HN -0.562 7.661 8.230 -0.012 0.000 0.436 94 G N -3.335 105.462 108.800 -0.006 0.000 2.499 94 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.221 94 G HA3 -0.278 3.720 3.960 -0.005 -0.041 0.221 94 G C 0.999 175.898 174.900 -0.002 0.000 1.109 94 G CA 1.258 46.356 45.100 -0.004 0.000 0.749 94 G HN -0.532 7.626 8.290 -0.008 0.127 0.568 95 I N -2.480 118.089 120.570 -0.002 0.000 2.737 95 I HA -0.103 4.066 4.170 -0.001 0.000 0.293 95 I C -0.525 175.592 176.117 0.000 0.000 1.056 95 I CA 0.083 61.383 61.300 -0.001 0.000 2.394 95 I CB -2.045 35.955 38.000 -0.000 0.000 1.586 95 I HN -0.152 7.887 8.210 -0.002 0.170 1.074 96 R N 0.863 121.363 120.500 0.000 0.000 2.200 96 R HA -0.213 4.128 4.340 0.001 0.000 0.234 96 R C 0.679 176.979 176.300 0.001 0.000 1.127 96 R CA 0.813 56.914 56.100 0.001 0.000 0.989 96 R CB -0.471 29.829 30.300 0.001 0.000 0.869 96 R HN 0.297 8.490 8.270 -0.000 0.077 0.459 97 K N -0.274 120.127 120.400 0.000 0.000 2.142 97 K HA 0.124 4.444 4.320 0.000 0.000 0.250 97 K C -0.205 176.395 176.600 0.000 0.000 1.148 97 K CA -0.914 55.373 56.287 0.000 0.000 1.040 97 K CB -2.224 30.276 32.500 0.000 0.000 1.569 97 K HN -0.016 8.191 8.250 0.000 0.043 0.361 98 K N 0.000 120.400 120.400 0.001 0.000 2.780 98 K HA 0.000 4.320 4.320 0.001 0.000 0.191 98 K CA 0.000 56.288 56.287 0.001 0.000 0.838 98 K CB 0.000 32.501 32.500 0.001 0.000 1.064 98 K HN 0.000 8.250 8.250 0.001 0.000 0.543