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 2kjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSILEDPEFV KLRQFKGKVN FNLVMQILDE IELDLRGSDN IKTSIIYVYS DATA SEQUENCE SHLDEIRKNK EFYDMIAEIL QRYYKKIGIE NVNQLILTTI KLEHHHHHH 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 0.010 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 4.305 119.998 115.700 -0.011 0.000 2.732 2 S HA 0.525 4.951 4.470 -0.073 0.000 0.293 2 S C -1.358 173.179 174.600 -0.104 0.000 1.159 2 S CA -0.276 57.895 58.200 -0.050 0.000 0.847 2 S CB 2.517 65.706 63.200 -0.019 0.000 1.169 2 S HN 0.009 8.330 8.310 0.017 0.000 0.501 3 I N -1.479 118.927 120.570 -0.274 0.000 4.162 3 I HA 0.134 3.984 4.170 -0.533 0.000 0.360 3 I C -2.005 173.700 176.117 -0.688 0.000 1.252 3 I CA 0.663 61.572 61.300 -0.652 0.000 1.131 3 I CB 0.677 38.066 38.000 -1.018 0.000 2.092 3 I HN 0.142 8.200 8.210 -0.253 0.000 0.713 4 L N -1.647 119.419 121.223 -0.263 0.000 2.554 4 L HA 0.100 4.401 4.340 -0.065 0.000 0.225 4 L C 0.107 177.004 176.870 0.044 0.000 1.104 4 L CA 1.046 55.837 54.840 -0.082 0.000 0.866 4 L CB -0.293 41.758 42.059 -0.014 0.000 1.047 4 L HN -0.354 7.795 8.230 -0.135 0.000 0.468 5 E N -2.143 118.105 120.200 0.081 0.000 2.333 5 E HA -0.178 4.212 4.350 0.067 0.000 0.198 5 E C -0.189 176.491 176.600 0.133 0.000 1.007 5 E CA 1.397 57.859 56.400 0.103 0.000 0.845 5 E CB -0.238 29.517 29.700 0.091 0.000 0.766 5 E HN -0.055 8.321 8.360 0.085 0.035 0.507 6 D N -1.774 118.744 120.400 0.197 0.000 2.278 6 D HA 0.340 5.067 4.640 0.145 0.000 0.245 6 D C -1.255 175.152 176.300 0.178 0.000 1.052 6 D CA -3.236 50.884 54.000 0.199 0.000 0.834 6 D CB 1.973 42.957 40.800 0.307 0.000 1.194 6 D HN -0.708 7.713 8.370 0.192 0.064 0.481 7 P HA -0.158 4.317 4.420 0.092 0.000 0.221 7 P C 0.642 178.005 177.300 0.105 0.000 1.145 7 P CA 1.457 64.617 63.100 0.100 0.000 0.795 7 P CB 0.434 32.174 31.700 0.067 0.000 0.775 8 E N -2.517 117.761 120.200 0.131 0.000 2.150 8 E HA -0.276 4.130 4.350 0.093 0.000 0.193 8 E C 1.715 178.388 176.600 0.121 0.000 0.985 8 E CA 1.912 58.383 56.400 0.118 0.000 0.814 8 E CB -0.931 28.841 29.700 0.120 0.000 0.752 8 E HN 0.319 9.140 8.360 0.145 -0.374 0.466 9 F N 1.045 120.997 119.950 0.003 0.000 2.146 9 F HA -0.249 4.257 4.527 -0.035 0.000 0.298 9 F C 1.461 177.254 175.800 -0.013 0.000 1.096 9 F CA 3.304 61.288 58.000 -0.028 0.000 1.275 9 F CB 0.353 39.308 39.000 -0.075 0.000 1.008 9 F HN -0.681 7.769 8.300 0.287 0.022 0.480 10 V N -0.455 119.477 119.914 0.030 0.000 2.515 10 V HA -0.627 3.395 4.120 -0.165 0.000 0.250 10 V C 1.230 177.224 176.094 -0.166 0.000 1.058 10 V CA 3.987 66.240 62.300 -0.078 0.000 1.064 10 V CB -0.255 31.576 31.823 0.013 0.000 0.675 10 V HN -0.564 7.728 8.190 0.170 0.000 0.461 11 K N -0.266 120.062 120.400 -0.120 0.000 2.097 11 K HA -0.325 3.805 4.320 -0.315 0.000 0.205 11 K C 2.467 178.973 176.600 -0.157 0.000 1.050 11 K CA 3.458 59.631 56.287 -0.190 0.000 0.938 11 K CB -0.285 32.183 32.500 -0.054 0.000 0.718 11 K HN -0.761 7.449 8.250 -0.045 0.013 0.442 12 L N -0.914 120.278 121.223 -0.052 0.000 2.042 12 L HA -0.423 4.100 4.340 0.304 0.000 0.210 12 L C 2.325 179.143 176.870 -0.086 0.000 1.076 12 L CA 3.020 57.878 54.840 0.031 0.000 0.749 12 L CB -0.485 41.514 42.059 -0.101 0.000 0.893 12 L HN -0.350 7.751 8.230 -0.083 0.079 0.432 13 R N -2.621 117.703 120.500 -0.294 0.000 2.096 13 R HA -0.317 3.883 4.340 -0.234 0.000 0.235 13 R C 2.972 179.168 176.300 -0.173 0.000 1.127 13 R CA 2.648 58.590 56.100 -0.263 0.000 0.968 13 R CB -0.444 29.663 30.300 -0.323 0.000 0.861 13 R HN -0.281 7.670 8.270 -0.412 0.072 0.440 14 Q N -1.312 118.348 119.800 -0.233 0.000 2.084 14 Q HA -0.260 3.963 4.340 -0.195 0.000 0.202 14 Q C 2.245 178.101 176.000 -0.239 0.000 0.978 14 Q CA 2.686 58.318 55.803 -0.284 0.000 0.844 14 Q CB -0.104 28.364 28.738 -0.450 0.000 0.898 14 Q HN -0.182 7.842 8.270 -0.265 0.086 0.426 15 F N -3.056 116.865 119.950 -0.049 0.000 2.604 15 F HA -0.135 4.372 4.527 -0.033 0.000 0.298 15 F C -0.204 175.560 175.800 -0.060 0.000 1.131 15 F CA 1.073 59.049 58.000 -0.040 0.000 1.457 15 F CB -0.191 38.800 39.000 -0.016 0.000 1.095 15 F HN -0.290 7.807 8.300 -0.201 0.081 0.574 16 K N -7.109 113.330 120.400 0.065 0.000 3.529 16 K HA -0.366 4.001 4.320 -0.043 -0.074 0.313 16 K C 0.968 177.550 176.600 -0.030 0.000 1.316 16 K CA 0.909 57.191 56.287 -0.009 0.000 0.988 16 K CB -2.333 30.156 32.500 -0.018 0.000 1.252 16 K HN -0.643 7.446 8.250 0.022 0.174 0.438 17 G N -1.746 107.050 108.800 -0.007 0.000 5.064 17 G HA2 -0.410 3.434 3.960 -0.194 0.000 0.277 17 G HA3 -0.410 3.455 3.960 -0.159 0.000 0.277 17 G C -0.943 173.820 174.900 -0.227 0.000 1.580 17 G CA -0.019 44.989 45.100 -0.154 0.000 1.109 17 G HN -0.444 7.799 8.290 0.092 0.103 0.695 18 K N -2.491 117.815 120.400 -0.156 0.000 3.349 18 K HA -0.371 3.896 4.320 -0.088 0.000 0.310 18 K C -0.849 175.648 176.600 -0.172 0.000 1.267 18 K CA 0.790 57.001 56.287 -0.127 0.000 0.920 18 K CB -1.068 31.379 32.500 -0.089 0.000 1.240 18 K HN -0.068 8.071 8.250 -0.121 0.039 0.453 19 V N -5.832 113.917 119.914 -0.275 0.000 3.096 19 V HA 0.274 4.266 4.120 -0.214 0.000 0.319 19 V C -0.731 175.278 176.094 -0.142 0.000 1.082 19 V CA -2.862 59.261 62.300 -0.296 0.000 1.022 19 V CB 1.484 32.908 31.823 -0.666 0.000 1.103 19 V HN -0.816 7.108 8.190 -0.318 0.075 0.455 20 N N 1.255 119.906 118.700 -0.082 0.000 2.405 20 N HA -0.057 4.700 4.740 0.028 0.000 0.260 20 N C 0.513 176.038 175.510 0.026 0.000 1.152 20 N CA -0.453 52.596 53.050 -0.001 0.000 0.948 20 N CB 0.285 38.775 38.487 0.006 0.000 1.111 20 N HN 0.222 8.549 8.380 -0.090 0.000 0.485 21 F N 8.031 127.947 119.950 -0.057 0.000 2.202 21 F HA -0.339 4.160 4.527 -0.046 0.000 0.301 21 F C 0.577 176.371 175.800 -0.010 0.000 1.082 21 F CA 2.935 60.914 58.000 -0.036 0.000 1.313 21 F CB 0.506 39.489 39.000 -0.028 0.000 1.024 21 F HN 0.403 8.833 8.300 0.217 0.000 0.495 22 N N -2.020 116.599 118.700 -0.134 0.000 2.216 22 N HA -0.265 4.213 4.740 -0.436 0.000 0.183 22 N C 1.643 177.043 175.510 -0.183 0.000 1.017 22 N CA 3.358 56.276 53.050 -0.220 0.000 0.861 22 N CB 0.184 38.646 38.487 -0.041 0.000 0.986 22 N HN -0.093 8.535 8.380 0.050 -0.218 0.428 23 L N 0.915 122.081 121.223 -0.096 0.000 2.095 23 L HA -0.059 4.240 4.340 -0.069 0.000 0.204 23 L C 1.651 178.479 176.870 -0.071 0.000 1.080 23 L CA 2.214 57.015 54.840 -0.064 0.000 0.759 23 L CB -0.004 42.050 42.059 -0.008 0.000 0.914 23 L HN -0.859 7.414 8.230 -0.060 -0.080 0.439 24 V N 0.721 120.611 119.914 -0.040 0.000 2.427 24 V HA -0.527 3.689 4.120 0.160 0.000 0.248 24 V C 1.663 177.730 176.094 -0.046 0.000 1.051 24 V CA 5.314 67.641 62.300 0.046 0.000 1.048 24 V CB -0.361 31.518 31.823 0.093 0.000 0.666 24 V HN 0.276 8.431 8.190 -0.058 0.000 0.456 25 M N -0.005 119.462 119.600 -0.222 0.000 2.149 25 M HA -0.533 3.835 4.480 -0.187 0.000 0.261 25 M C 1.576 177.788 176.300 -0.148 0.000 1.064 25 M CA 4.217 59.355 55.300 -0.269 0.000 1.102 25 M CB -0.394 31.858 32.600 -0.580 0.000 1.369 25 M HN -0.124 7.968 8.290 -0.330 0.000 0.408 26 Q N -0.026 119.691 119.800 -0.137 0.000 2.096 26 Q HA -0.250 4.046 4.340 -0.072 0.000 0.197 26 Q C 2.401 178.343 176.000 -0.096 0.000 0.964 26 Q CA 3.085 58.831 55.803 -0.095 0.000 0.838 26 Q CB 0.112 28.802 28.738 -0.080 0.000 0.906 26 Q HN -0.615 7.442 8.270 -0.163 0.115 0.444 27 I N 0.639 121.134 120.570 -0.126 0.000 2.127 27 I HA -0.431 3.598 4.170 -0.236 0.000 0.241 27 I C 2.171 178.299 176.117 0.018 0.000 1.075 27 I CA 3.129 64.362 61.300 -0.112 0.000 1.334 27 I CB -0.905 37.082 38.000 -0.021 0.000 1.040 27 I HN 0.413 8.369 8.210 -0.119 0.183 0.405 28 L N -1.878 119.370 121.223 0.040 0.000 2.046 28 L HA -0.380 4.012 4.340 0.086 0.000 0.208 28 L C 2.529 179.417 176.870 0.030 0.000 1.077 28 L CA 3.316 58.189 54.840 0.055 0.000 0.747 28 L CB -0.770 41.319 42.059 0.050 0.000 0.896 28 L HN 0.475 8.723 8.230 0.029 0.000 0.432 29 D N -1.050 119.353 120.400 0.004 0.000 2.097 29 D HA -0.334 4.310 4.640 0.006 0.000 0.195 29 D C 1.968 178.276 176.300 0.014 0.000 0.989 29 D CA 3.885 57.886 54.000 0.002 0.000 0.827 29 D CB 0.096 40.886 40.800 -0.016 0.000 0.966 29 D HN -0.376 7.915 8.370 -0.015 0.070 0.456 30 E N -0.365 119.846 120.200 0.019 0.000 2.077 30 E HA -0.304 4.068 4.350 0.036 0.000 0.193 30 E C 2.676 179.315 176.600 0.065 0.000 0.989 30 E CA 3.124 59.550 56.400 0.044 0.000 0.800 30 E CB 0.135 29.870 29.700 0.059 0.000 0.746 30 E HN 0.008 8.182 8.360 0.003 0.188 0.452 31 I N -4.599 116.016 120.570 0.075 0.000 2.353 31 I HA -0.308 3.925 4.170 0.105 0.000 0.248 31 I C 1.447 177.576 176.117 0.019 0.000 1.119 31 I CA 3.439 64.782 61.300 0.070 0.000 1.417 31 I CB -0.226 37.816 38.000 0.069 0.000 1.078 31 I HN -0.197 8.057 8.210 0.073 0.000 0.421 32 E N 1.896 122.103 120.200 0.012 0.000 2.031 32 E HA -0.407 3.924 4.350 -0.030 0.000 0.193 32 E C 2.423 179.022 176.600 -0.002 0.000 0.994 32 E CA 3.420 59.817 56.400 -0.004 0.000 0.800 32 E CB 0.294 30.001 29.700 0.011 0.000 0.752 32 E HN -0.260 8.042 8.360 0.026 0.073 0.447 33 L N -4.611 116.617 121.223 0.008 0.000 2.127 33 L HA -0.318 4.025 4.340 0.005 0.000 0.211 33 L C 1.910 178.781 176.870 0.001 0.000 1.089 33 L CA 3.416 58.259 54.840 0.005 0.000 0.757 33 L CB -1.010 41.052 42.059 0.004 0.000 0.899 33 L HN 0.337 8.464 8.230 0.013 0.110 0.434 34 D N -0.246 120.160 120.400 0.010 0.000 2.103 34 D HA -0.279 4.357 4.640 -0.006 0.000 0.199 34 D C 1.694 178.003 176.300 0.015 0.000 0.978 34 D CA 3.330 57.341 54.000 0.017 0.000 0.829 34 D CB 0.957 41.801 40.800 0.073 0.000 0.981 34 D HN -0.737 7.630 8.370 0.020 0.015 0.464 35 L N -0.288 120.929 121.223 -0.011 0.000 2.275 35 L HA -0.227 4.083 4.340 -0.050 0.000 0.215 35 L C 1.685 178.536 176.870 -0.031 0.000 1.119 35 L CA 1.985 56.788 54.840 -0.062 0.000 0.790 35 L CB -0.414 41.539 42.059 -0.178 0.000 0.919 35 L HN 0.026 8.250 8.230 -0.010 0.000 0.443 36 R N -2.318 118.176 120.500 -0.009 0.000 2.115 36 R HA -0.231 4.121 4.340 0.020 0.000 0.226 36 R C 1.821 178.130 176.300 0.015 0.000 1.100 36 R CA 2.487 58.593 56.100 0.010 0.000 0.980 36 R CB -0.240 30.068 30.300 0.013 0.000 0.875 36 R HN 0.223 8.365 8.270 -0.010 0.122 0.445 37 G N -2.015 106.791 108.800 0.009 0.000 2.510 37 G HA2 -0.002 3.965 3.960 0.012 0.000 0.212 37 G HA3 -0.002 3.960 3.960 0.004 0.000 0.212 37 G C -0.190 174.720 174.900 0.016 0.000 1.151 37 G CA 0.120 45.226 45.100 0.010 0.000 0.817 37 G HN -0.419 7.760 8.290 0.005 0.114 0.534 38 S N 0.151 115.863 115.700 0.019 0.000 2.666 38 S HA 0.224 4.712 4.470 0.031 0.000 0.279 38 S C -1.196 173.421 174.600 0.028 0.000 1.149 38 S CA -0.714 57.504 58.200 0.030 0.000 1.020 38 S CB 1.538 64.768 63.200 0.051 0.000 1.127 38 S HN -0.131 8.075 8.310 0.015 0.113 0.537 39 D N -4.992 115.428 120.400 0.033 0.000 2.514 39 D HA -0.056 4.621 4.640 0.062 0.000 0.225 39 D C -1.167 175.158 176.300 0.042 0.000 1.159 39 D CA 0.165 54.195 54.000 0.050 0.000 0.823 39 D CB 1.232 42.068 40.800 0.061 0.000 1.097 39 D HN 0.015 8.407 8.370 0.037 0.000 0.519 40 N N -0.997 117.708 118.700 0.008 0.000 2.511 40 N HA 0.195 4.947 4.740 0.019 0.000 0.249 40 N C -0.196 175.270 175.510 -0.074 0.000 0.971 40 N CA -1.335 51.708 53.050 -0.011 0.000 0.938 40 N CB 1.435 39.918 38.487 -0.007 0.000 1.131 40 N HN -0.504 7.884 8.380 0.014 0.000 0.505 41 I N 7.487 127.974 120.570 -0.138 0.000 2.617 41 I HA -0.123 3.926 4.170 -0.201 0.000 0.256 41 I C 0.761 176.784 176.117 -0.156 0.000 1.167 41 I CA 1.712 62.883 61.300 -0.215 0.000 1.469 41 I CB 0.349 38.102 38.000 -0.412 0.000 1.098 41 I HN 0.679 8.834 8.210 -0.091 0.000 0.436 42 K N -0.045 120.284 120.400 -0.118 0.000 2.032 42 K HA -0.308 4.031 4.320 -0.156 -0.112 0.209 42 K C 2.470 178.947 176.600 -0.204 0.000 1.048 42 K CA 3.368 59.571 56.287 -0.140 0.000 0.927 42 K CB -0.547 31.897 32.500 -0.095 0.000 0.712 42 K HN -0.360 7.917 8.250 -0.077 -0.073 0.441 43 T N 1.502 115.936 114.554 -0.200 0.000 2.821 43 T HA -0.272 3.853 4.350 -0.375 0.000 0.267 43 T C 2.079 176.472 174.700 -0.513 0.000 1.046 43 T CA 4.150 66.047 62.100 -0.337 0.000 1.139 43 T CB -0.465 68.270 68.868 -0.222 0.000 0.871 43 T HN -0.322 8.155 8.240 -0.138 -0.320 0.454 44 S N 2.178 117.760 115.700 -0.197 0.000 2.370 44 S HA -0.324 4.329 4.470 0.305 0.000 0.226 44 S C 1.916 176.486 174.600 -0.050 0.000 1.033 44 S CA 3.830 62.035 58.200 0.009 0.000 1.011 44 S CB -0.595 62.617 63.200 0.020 0.000 0.852 44 S HN -0.325 7.834 8.310 -0.132 0.072 0.457 45 I N 1.606 122.062 120.570 -0.190 0.000 2.163 45 I HA -0.435 3.591 4.170 -0.241 0.000 0.243 45 I C 1.711 177.670 176.117 -0.264 0.000 1.085 45 I CA 2.037 63.140 61.300 -0.329 0.000 1.347 45 I CB -1.167 36.514 38.000 -0.533 0.000 1.044 45 I HN 0.258 8.159 8.210 -0.208 0.185 0.408 46 I N -0.301 120.087 120.570 -0.303 0.000 2.151 46 I HA -0.685 3.389 4.170 -0.160 0.000 0.243 46 I C 2.127 178.183 176.117 -0.102 0.000 1.080 46 I CA 4.468 65.621 61.300 -0.245 0.000 1.339 46 I CB -0.552 37.236 38.000 -0.355 0.000 1.039 46 I HN -0.433 7.486 8.210 -0.351 0.081 0.409 47 Y N -2.575 117.747 120.300 0.036 0.000 2.114 47 Y HA -0.418 4.156 4.550 0.041 0.000 0.284 47 Y C 2.473 178.442 175.900 0.115 0.000 1.143 47 Y CA 3.591 61.725 58.100 0.057 0.000 1.135 47 Y CB -1.165 37.320 38.460 0.042 0.000 0.980 47 Y HN -0.719 7.239 8.280 -0.536 0.000 0.499 48 V N 0.079 120.203 119.914 0.351 0.000 2.358 48 V HA -0.357 4.146 4.120 0.377 -0.157 0.246 48 V C 2.386 178.691 176.094 0.352 0.000 1.047 48 V CA 4.075 66.592 62.300 0.362 0.000 1.035 48 V CB -0.311 31.705 31.823 0.322 0.000 0.658 48 V HN -0.621 7.766 8.190 0.329 0.000 0.452 49 Y N -1.772 118.555 120.300 0.044 0.000 2.263 49 Y HA -0.377 4.139 4.550 -0.057 0.000 0.292 49 Y C 1.995 177.896 175.900 0.002 0.000 1.130 49 Y CA 2.228 60.319 58.100 -0.014 0.000 1.179 49 Y CB -0.610 37.829 38.460 -0.036 0.000 0.998 49 Y HN 0.343 8.944 8.280 0.534 0.000 0.532 50 S N -2.120 113.684 115.700 0.174 0.000 2.406 50 S HA -0.277 4.236 4.470 0.071 0.000 0.228 50 S C 2.884 177.520 174.600 0.059 0.000 1.020 50 S CA 3.136 61.390 58.200 0.091 0.000 0.965 50 S CB -0.446 62.798 63.200 0.073 0.000 0.798 50 S HN -0.125 8.301 8.310 0.194 0.000 0.488 51 S N 2.232 117.982 115.700 0.083 0.000 2.371 51 S HA -0.160 4.289 4.470 -0.034 0.000 0.224 51 S C 1.251 175.777 174.600 -0.124 0.000 1.029 51 S CA 2.393 60.583 58.200 -0.017 0.000 0.978 51 S CB 0.299 63.501 63.200 0.003 0.000 0.833 51 S HN -0.097 8.208 8.310 0.153 0.096 0.466 52 H N 0.117 119.150 119.070 -0.062 0.000 2.577 52 H HA 0.275 4.773 4.556 -0.095 0.000 0.306 52 H C 0.328 175.550 175.328 -0.177 0.000 1.109 52 H CA -1.205 54.765 56.048 -0.130 0.000 1.063 52 H CB -0.444 29.200 29.762 -0.196 0.000 1.535 52 H HN 0.002 8.284 8.280 0.178 0.104 0.532 53 L N -0.545 120.658 121.223 -0.032 0.000 2.051 53 L HA -0.442 3.955 4.340 -0.056 -0.091 0.214 53 L C 1.635 178.466 176.870 -0.065 0.000 1.076 53 L CA 3.387 58.198 54.840 -0.047 0.000 0.758 53 L CB -0.137 41.911 42.059 -0.019 0.000 0.890 53 L HN -0.808 7.320 8.230 -0.024 0.088 0.433 54 D N -2.443 117.927 120.400 -0.051 0.000 2.104 54 D HA -0.387 4.234 4.640 -0.031 0.000 0.194 54 D C 2.396 178.665 176.300 -0.052 0.000 0.994 54 D CA 3.570 57.546 54.000 -0.040 0.000 0.830 54 D CB -0.124 40.659 40.800 -0.028 0.000 0.959 54 D HN 0.009 8.334 8.370 -0.046 0.017 0.452 55 E N -0.271 119.879 120.200 -0.083 0.000 2.152 55 E HA -0.147 4.188 4.350 -0.025 0.000 0.192 55 E C 2.339 178.799 176.600 -0.232 0.000 0.983 55 E CA 2.300 58.635 56.400 -0.108 0.000 0.818 55 E CB -0.381 29.255 29.700 -0.107 0.000 0.758 55 E HN -0.620 7.697 8.360 -0.072 0.000 0.467 56 I N -0.829 119.490 120.570 -0.418 0.000 2.179 56 I HA -0.406 3.169 4.170 -0.993 0.000 0.242 56 I C 1.679 177.753 176.117 -0.071 0.000 1.088 56 I CA 2.830 63.838 61.300 -0.487 0.000 1.357 56 I CB -0.924 36.830 38.000 -0.410 0.000 1.051 56 I HN -0.135 7.798 8.210 -0.338 0.074 0.409 57 R N -2.180 118.294 120.500 -0.043 0.000 2.189 57 R HA -0.244 4.115 4.340 0.032 0.000 0.218 57 R C 2.686 179.005 176.300 0.032 0.000 1.074 57 R CA 2.601 58.708 56.100 0.012 0.000 0.991 57 R CB -0.635 29.666 30.300 0.000 0.000 0.883 57 R HN 0.261 8.484 8.270 -0.079 0.000 0.457 58 K N 0.478 120.899 120.400 0.036 0.000 2.001 58 K HA -0.183 4.149 4.320 0.021 0.000 0.208 58 K C 1.152 177.793 176.600 0.069 0.000 1.048 58 K CA 2.456 58.770 56.287 0.044 0.000 0.932 58 K CB 0.247 32.774 32.500 0.045 0.000 0.715 58 K HN -0.532 7.559 8.250 0.010 0.165 0.437 59 N N -0.058 118.749 118.700 0.180 0.000 2.761 59 N HA 0.308 5.066 4.740 0.030 0.000 0.317 59 N C -0.828 174.841 175.510 0.266 0.000 1.546 59 N CA -0.694 52.461 53.050 0.175 0.000 1.015 59 N CB -0.233 38.361 38.487 0.178 0.000 1.343 59 N HN -0.219 8.315 8.380 0.255 0.000 0.504 60 K N 0.286 120.779 120.400 0.155 0.000 2.147 60 K HA -0.323 4.267 4.320 0.235 -0.128 0.205 60 K C 1.112 177.778 176.600 0.109 0.000 1.049 60 K CA 3.254 59.631 56.287 0.151 0.000 0.936 60 K CB -0.177 32.373 32.500 0.083 0.000 0.722 60 K HN -0.593 7.649 8.250 0.089 0.061 0.446 61 E N -0.859 119.349 120.200 0.014 0.000 2.047 61 E HA -0.275 4.083 4.350 0.014 0.000 0.191 61 E C 1.738 178.352 176.600 0.023 0.000 0.987 61 E CA 2.513 58.892 56.400 -0.035 0.000 0.799 61 E CB -1.480 28.049 29.700 -0.284 0.000 0.752 61 E HN 0.267 8.589 8.360 -0.034 0.018 0.449 62 F N 1.081 120.931 119.950 -0.167 0.000 2.075 62 F HA -0.262 4.189 4.527 -0.127 0.000 0.297 62 F C 1.115 176.806 175.800 -0.182 0.000 1.113 62 F CA 3.632 61.502 58.000 -0.216 0.000 1.218 62 F CB -0.163 38.600 39.000 -0.395 0.000 0.984 62 F HN -0.422 7.918 8.300 0.066 0.000 0.472 63 Y N -3.311 117.010 120.300 0.035 0.000 2.352 63 Y HA -0.318 4.142 4.550 -0.149 0.000 0.292 63 Y C 2.462 178.424 175.900 0.104 0.000 1.136 63 Y CA 2.861 60.959 58.100 -0.005 0.000 1.227 63 Y CB -0.867 37.568 38.460 -0.042 0.000 0.991 63 Y HN 0.525 8.905 8.280 0.167 0.000 0.545 64 D N 0.067 120.576 120.400 0.182 0.000 2.091 64 D HA -0.247 4.501 4.640 0.180 0.000 0.199 64 D C 1.988 178.328 176.300 0.066 0.000 0.980 64 D CA 3.315 57.397 54.000 0.136 0.000 0.831 64 D CB 0.228 41.090 40.800 0.103 0.000 0.987 64 D HN -0.185 8.263 8.370 0.156 0.016 0.460 65 M N -1.162 118.446 119.600 0.014 0.000 2.132 65 M HA -0.361 4.143 4.480 0.040 0.000 0.263 65 M C 2.454 178.724 176.300 -0.049 0.000 1.065 65 M CA 4.458 59.758 55.300 -0.001 0.000 1.122 65 M CB 0.555 33.166 32.600 0.018 0.000 1.365 65 M HN -0.587 7.707 8.290 0.007 0.000 0.411 66 I N -3.980 116.474 120.570 -0.194 0.000 2.252 66 I HA -0.387 3.704 4.170 -0.132 0.000 0.245 66 I C 0.944 177.049 176.117 -0.021 0.000 1.102 66 I CA 3.630 64.814 61.300 -0.194 0.000 1.385 66 I CB -0.901 36.818 38.000 -0.469 0.000 1.064 66 I HN 0.485 8.505 8.210 -0.316 0.000 0.414 67 A N 0.373 123.224 122.820 0.053 0.000 1.940 67 A HA -0.390 3.942 4.320 0.021 0.000 0.219 67 A C 2.042 179.632 177.584 0.010 0.000 1.176 67 A CA 3.118 55.172 52.037 0.028 0.000 0.631 67 A CB -0.994 17.987 19.000 -0.032 0.000 0.814 67 A HN -0.410 7.789 8.150 0.081 0.000 0.446 68 E N -0.924 119.296 120.200 0.034 0.000 2.017 68 E HA -0.276 4.096 4.350 0.037 0.000 0.193 68 E C 2.178 178.841 176.600 0.105 0.000 0.997 68 E CA 2.433 58.866 56.400 0.055 0.000 0.804 68 E CB -0.245 29.493 29.700 0.063 0.000 0.757 68 E HN -0.668 7.706 8.360 0.036 0.008 0.448 69 I N 0.016 120.661 120.570 0.125 0.000 2.208 69 I HA -0.552 3.834 4.170 0.359 0.000 0.245 69 I C 2.107 178.360 176.117 0.227 0.000 1.097 69 I CA 4.060 65.486 61.300 0.211 0.000 1.363 69 I CB -0.161 37.895 38.000 0.092 0.000 1.051 69 I HN -0.300 7.960 8.210 0.084 0.000 0.413 70 L N -1.834 119.467 121.223 0.129 0.000 1.990 70 L HA -0.547 3.876 4.340 0.137 0.000 0.213 70 L C 2.448 179.434 176.870 0.194 0.000 1.072 70 L CA 3.574 58.492 54.840 0.130 0.000 0.755 70 L CB -0.774 41.325 42.059 0.068 0.000 0.889 70 L HN 0.570 8.734 8.230 0.083 0.115 0.432 71 Q N -2.742 117.153 119.800 0.159 0.000 2.049 71 Q HA -0.353 4.184 4.340 0.329 0.000 0.198 71 Q C 2.563 178.706 176.000 0.238 0.000 0.971 71 Q CA 3.076 59.015 55.803 0.226 0.000 0.833 71 Q CB -0.246 28.556 28.738 0.106 0.000 0.896 71 Q HN -0.654 7.679 8.270 0.105 0.000 0.434 72 R N -0.238 120.357 120.500 0.158 0.000 2.083 72 R HA -0.335 3.999 4.340 -0.011 0.000 0.237 72 R C 2.451 178.726 176.300 -0.040 0.000 1.137 72 R CA 3.273 59.404 56.100 0.052 0.000 0.951 72 R CB 0.110 30.476 30.300 0.110 0.000 0.851 72 R HN -0.240 8.128 8.270 0.163 0.000 0.434 73 Y N -5.680 114.641 120.300 0.035 0.000 2.510 73 Y HA -0.083 4.451 4.550 -0.027 0.000 0.273 73 Y C 1.097 177.014 175.900 0.028 0.000 1.119 73 Y CA 1.424 59.529 58.100 0.008 0.000 1.286 73 Y CB 0.879 39.336 38.460 -0.004 0.000 1.061 73 Y HN 0.165 8.582 8.280 0.408 0.108 0.542 74 Y N 1.561 121.927 120.300 0.111 0.000 2.293 74 Y HA -0.449 4.096 4.550 0.073 0.048 0.291 74 Y C 1.271 177.189 175.900 0.029 0.000 1.137 74 Y CA 3.173 61.310 58.100 0.063 0.000 1.202 74 Y CB -0.366 38.122 38.460 0.047 0.000 0.990 74 Y HN -0.193 8.201 8.280 0.349 0.096 0.537 75 K N -2.032 118.014 120.400 -0.591 0.000 2.211 75 K HA -0.194 3.595 4.320 -0.885 0.000 0.203 75 K C 1.030 177.453 176.600 -0.296 0.000 1.050 75 K CA 1.862 57.791 56.287 -0.597 0.000 0.945 75 K CB -0.356 31.904 32.500 -0.399 0.000 0.732 75 K HN -0.497 7.560 8.250 -0.305 0.010 0.451 76 K N -1.477 118.810 120.400 -0.188 0.000 2.190 76 K HA 0.003 4.243 4.320 -0.132 0.000 0.202 76 K C 1.447 178.017 176.600 -0.049 0.000 1.045 76 K CA 1.680 57.892 56.287 -0.124 0.000 0.976 76 K CB 1.459 33.860 32.500 -0.165 0.000 0.849 76 K HN -0.650 7.328 8.250 -0.159 0.177 0.468 77 I N -9.235 111.344 120.570 0.014 0.000 4.312 77 I HA 0.334 4.516 4.170 0.019 0.000 0.324 77 I C -0.182 175.969 176.117 0.056 0.000 1.298 77 I CA -0.417 60.910 61.300 0.045 0.000 1.231 77 I CB 2.417 40.466 38.000 0.082 0.000 1.152 77 I HN 0.085 8.210 8.210 0.042 0.111 0.421 78 G N 0.303 109.152 108.800 0.083 0.000 2.742 78 G HA2 -0.163 4.014 3.960 0.175 0.000 0.686 78 G HA3 -0.163 3.861 3.960 0.106 0.000 0.686 78 G C -0.604 174.411 174.900 0.192 0.000 1.220 78 G CA -0.665 44.519 45.100 0.140 0.000 0.783 78 G HN -0.678 7.660 8.290 0.080 0.000 0.646 79 I N 1.838 122.565 120.570 0.263 0.000 2.286 79 I HA -0.394 3.896 4.170 0.200 0.000 0.248 79 I C 0.672 176.850 176.117 0.103 0.000 1.115 79 I CA 2.138 63.542 61.300 0.174 0.000 1.392 79 I CB 0.432 38.468 38.000 0.061 0.000 1.065 79 I HN 0.525 8.943 8.210 0.347 0.000 0.418 80 E N -0.794 119.460 120.200 0.090 0.000 2.070 80 E HA -0.396 4.240 4.350 0.055 -0.253 0.197 80 E C 2.210 178.848 176.600 0.063 0.000 1.004 80 E CA 3.869 60.308 56.400 0.065 0.000 0.805 80 E CB -1.237 28.498 29.700 0.059 0.000 0.744 80 E HN 0.356 8.779 8.360 0.105 0.000 0.451 81 N N -1.334 117.407 118.700 0.067 0.000 2.142 81 N HA -0.204 4.564 4.740 0.046 0.000 0.186 81 N C 2.284 177.822 175.510 0.047 0.000 1.023 81 N CA 2.769 55.851 53.050 0.054 0.000 0.852 81 N CB -0.453 38.065 38.487 0.051 0.000 0.998 81 N HN -0.712 7.707 8.380 0.079 0.008 0.424 82 V N 1.644 121.596 119.914 0.064 0.000 2.307 82 V HA -0.589 3.524 4.120 -0.012 0.000 0.245 82 V C 1.674 177.798 176.094 0.049 0.000 1.045 82 V CA 4.684 67.009 62.300 0.041 0.000 1.024 82 V CB -0.350 31.525 31.823 0.086 0.000 0.651 82 V HN 0.081 8.248 8.190 0.091 0.078 0.449 83 N N -0.926 117.813 118.700 0.064 0.000 2.104 83 N HA -0.362 4.421 4.740 0.070 0.000 0.190 83 N C 2.431 177.989 175.510 0.080 0.000 1.024 83 N CA 3.265 56.356 53.050 0.068 0.000 0.853 83 N CB -0.786 37.735 38.487 0.057 0.000 1.008 83 N HN 0.233 8.654 8.380 0.069 0.000 0.424 84 Q N 0.339 120.183 119.800 0.073 0.000 2.050 84 Q HA -0.208 4.191 4.340 0.098 0.000 0.202 84 Q C 2.747 178.804 176.000 0.095 0.000 0.980 84 Q CA 2.765 58.618 55.803 0.083 0.000 0.840 84 Q CB -0.234 28.543 28.738 0.065 0.000 0.898 84 Q HN -0.599 7.699 8.270 0.063 0.010 0.424 85 L N -0.655 120.612 121.223 0.073 0.000 2.083 85 L HA -0.311 4.083 4.340 0.090 0.000 0.209 85 L C 2.565 179.537 176.870 0.169 0.000 1.083 85 L CA 2.984 57.877 54.840 0.087 0.000 0.752 85 L CB -0.366 41.690 42.059 -0.005 0.000 0.899 85 L HN -0.032 8.158 8.230 0.052 0.072 0.433 86 I N -0.627 120.034 120.570 0.152 0.000 2.226 86 I HA -0.344 3.961 4.170 0.224 0.000 0.245 86 I C 2.491 178.734 176.117 0.210 0.000 1.100 86 I CA 1.607 63.017 61.300 0.183 0.000 1.374 86 I CB -1.527 36.547 38.000 0.124 0.000 1.057 86 I HN 0.278 8.463 8.210 0.108 0.090 0.413 87 L N -1.102 120.241 121.223 0.199 0.000 2.083 87 L HA -0.426 4.100 4.340 0.311 0.000 0.209 87 L C 2.509 179.499 176.870 0.199 0.000 1.083 87 L CA 3.350 58.347 54.840 0.263 0.000 0.752 87 L CB -0.647 41.598 42.059 0.310 0.000 0.899 87 L HN -0.143 8.187 8.230 0.167 0.000 0.433 88 T N -1.105 113.537 114.554 0.147 0.000 2.833 88 T HA -0.330 4.050 4.350 0.050 0.000 0.269 88 T C 1.448 176.195 174.700 0.078 0.000 1.054 88 T CA 4.120 66.275 62.100 0.092 0.000 1.135 88 T CB -0.403 68.523 68.868 0.095 0.000 0.869 88 T HN 0.074 8.316 8.240 0.152 0.090 0.466 89 T N 0.373 114.995 114.554 0.114 0.000 2.904 89 T HA -0.162 4.184 4.350 -0.006 0.000 0.267 89 T C 1.138 175.847 174.700 0.015 0.000 1.059 89 T CA 3.422 65.543 62.100 0.036 0.000 1.137 89 T CB 0.435 69.306 68.868 0.005 0.000 0.879 89 T HN -0.321 7.875 8.240 0.162 0.141 0.467 90 I N -6.662 113.949 120.570 0.068 0.000 3.728 90 I HA 0.143 4.301 4.170 -0.019 0.000 0.307 90 I C -0.828 175.279 176.117 -0.015 0.000 1.276 90 I CA 0.214 61.526 61.300 0.020 0.000 1.285 90 I CB -0.113 37.903 38.000 0.026 0.000 1.038 90 I HN -0.803 7.360 8.210 0.123 0.121 0.445 91 K N 1.106 121.492 120.400 -0.023 0.000 2.211 91 K HA 0.159 4.437 4.320 -0.069 0.000 0.275 91 K C -0.966 175.568 176.600 -0.110 0.000 1.024 91 K CA -1.266 54.972 56.287 -0.081 0.000 0.887 91 K CB 1.249 33.658 32.500 -0.153 0.000 1.084 91 K HN -0.779 7.310 8.250 0.009 0.166 0.463 92 L N 4.081 125.196 121.223 -0.180 0.000 2.397 92 L HA 0.007 4.219 4.340 -0.212 0.000 0.271 92 L C 1.575 178.325 176.870 -0.201 0.000 1.148 92 L CA -0.492 54.170 54.840 -0.296 0.000 0.825 92 L CB 0.601 42.272 42.059 -0.646 0.000 1.117 92 L HN 0.475 8.606 8.230 -0.164 0.000 0.456 93 E N 5.302 125.378 120.200 -0.207 0.000 2.002 93 E HA -0.377 3.771 4.350 -0.337 0.000 0.213 93 E C -0.008 176.286 176.600 -0.510 0.000 1.024 93 E CA 3.072 59.291 56.400 -0.301 0.000 0.876 93 E CB 0.109 29.710 29.700 -0.165 0.000 0.799 93 E HN 0.627 8.886 8.360 -0.169 0.000 0.497 94 H N -6.764 112.209 119.070 -0.161 0.000 3.650 94 H HA 0.195 4.767 4.556 0.027 0.000 0.260 94 H C -0.792 174.451 175.328 -0.142 0.000 1.194 94 H CA -0.262 55.706 56.048 -0.133 0.000 1.135 94 H CB 1.417 31.045 29.762 -0.222 0.000 1.612 94 H HN -0.132 7.987 8.280 -0.269 0.000 0.703 95 H N 0.401 119.517 119.070 0.077 0.000 2.787 95 H HA 0.108 4.665 4.556 0.001 0.000 0.275 95 H C -1.130 174.104 175.328 -0.155 0.000 1.183 95 H CA 0.184 56.237 56.048 0.008 0.000 1.290 95 H CB -1.109 28.716 29.762 0.106 0.000 1.438 95 H HN 0.019 8.212 8.280 -0.145 0.000 0.487 96 H N 4.633 123.664 119.070 -0.066 0.000 2.143 96 H HA 0.005 4.486 4.556 -0.125 0.000 0.238 96 H C 0.855 176.202 175.328 0.033 0.000 0.914 96 H CA 1.041 57.050 56.048 -0.065 0.000 1.154 96 H CB 2.478 32.201 29.762 -0.065 0.000 1.359 96 H HN -0.051 8.262 8.280 0.054 0.000 0.493 97 H N -0.955 118.262 119.070 0.245 0.000 2.457 97 H HA -0.141 4.498 4.556 0.139 0.000 0.294 97 H C -0.014 175.434 175.328 0.200 0.000 1.064 97 H CA 1.449 57.602 56.048 0.175 0.000 1.330 97 H CB 0.296 30.137 29.762 0.133 0.000 1.395 97 H HN 0.115 8.413 8.280 0.030 0.000 0.541 98 H N 0.557 119.638 119.070 0.018 0.000 2.645 98 H HA 0.145 4.773 4.556 0.121 0.000 0.257 98 H C -1.854 173.539 175.328 0.107 0.000 1.269 98 H CA -0.743 55.357 56.048 0.086 0.000 1.409 98 H CB -0.845 28.972 29.762 0.092 0.000 1.434 98 H HN -0.328 7.863 8.280 -0.127 0.012 0.505 99 H N 0.000 118.968 119.070 -0.170 0.000 2.539 99 H HA 0.000 4.470 4.556 -0.144 0.000 0.296 99 H CA 0.000 55.961 56.048 -0.145 0.000 1.023 99 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 99 H HN 0.000 8.245 8.280 -0.059 0.000 0.496