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 2elj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNMT ISDIQHAPDY ALLSNDEQQL CIQLKILPKP YLVLKEVMFR DATA SEQUENCE ELLKTGGNLS KSACRELLNI DPIKANRIYD FFQSQNWM 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 S N 2.297 118.009 115.700 0.020 0.000 2.596 2 S HA 0.164 4.645 4.470 0.019 0.000 0.318 2 S C -1.317 173.290 174.600 0.012 0.000 1.097 2 S CA -0.145 58.066 58.200 0.018 0.000 1.080 2 S CB 1.170 64.382 63.200 0.021 0.000 0.991 2 S HN 0.002 8.324 8.310 0.019 0.000 0.471 3 S N 6.311 122.016 115.700 0.008 0.000 2.528 3 S HA 0.143 4.616 4.470 0.005 0.000 0.303 3 S C 0.565 175.166 174.600 0.003 0.000 1.123 3 S CA -0.089 58.113 58.200 0.004 0.000 1.138 3 S CB -0.535 62.666 63.200 -0.000 0.000 0.984 3 S HN 0.579 8.893 8.310 0.008 0.000 0.474 4 G N 7.258 116.060 108.800 0.004 0.000 2.604 4 G HA2 -0.178 3.784 3.960 0.003 0.000 0.205 4 G HA3 -0.178 3.783 3.960 0.002 0.000 0.205 4 G C -1.053 173.850 174.900 0.006 0.000 1.186 4 G CA -0.271 44.831 45.100 0.004 0.000 0.753 4 G HN 0.199 8.492 8.290 0.005 0.000 0.526 5 S N -0.109 115.596 115.700 0.008 0.000 3.425 5 S HA -0.378 4.100 4.470 0.013 0.000 0.377 5 S C -1.073 173.533 174.600 0.010 0.000 0.989 5 S CA 1.493 59.700 58.200 0.011 0.000 1.183 5 S CB -1.223 61.985 63.200 0.013 0.000 0.908 5 S HN 0.162 8.414 8.310 0.008 0.063 0.472 6 S N 0.001 115.705 115.700 0.008 0.000 2.619 6 S HA 0.130 4.605 4.470 0.008 0.000 0.280 6 S C -0.780 173.823 174.600 0.006 0.000 1.150 6 S CA 0.153 58.357 58.200 0.007 0.000 0.978 6 S CB 1.663 64.866 63.200 0.005 0.000 1.041 6 S HN -0.392 7.910 8.310 0.007 0.012 0.485 7 G N 2.798 111.602 108.800 0.006 0.000 2.697 7 G HA2 -0.211 3.752 3.960 0.005 0.000 0.686 7 G HA3 -0.211 3.751 3.960 0.004 0.000 0.686 7 G C -1.485 173.419 174.900 0.007 0.000 1.179 7 G CA -0.845 44.259 45.100 0.006 0.000 0.765 7 G HN 0.026 8.320 8.290 0.007 0.000 0.649 8 N N 0.672 119.376 118.700 0.007 0.000 2.356 8 N HA -0.062 4.684 4.740 0.010 0.000 0.252 8 N C 0.046 175.560 175.510 0.007 0.000 1.241 8 N CA 0.837 53.892 53.050 0.008 0.000 0.861 8 N CB 0.486 38.977 38.487 0.007 0.000 1.075 8 N HN -0.024 8.359 8.380 0.006 0.000 0.461 9 M N 2.911 122.517 119.600 0.009 0.000 2.364 9 M HA 0.332 4.816 4.480 0.007 0.000 0.334 9 M C -0.856 175.449 176.300 0.008 0.000 1.107 9 M CA -0.287 55.018 55.300 0.009 0.000 0.988 9 M CB 1.743 34.350 32.600 0.012 0.000 1.673 9 M HN -0.066 8.231 8.290 0.011 0.000 0.441 10 T N -0.372 114.186 114.554 0.006 0.000 2.732 10 T HA 0.066 4.418 4.350 0.003 0.000 0.287 10 T C 0.176 174.872 174.700 -0.005 0.000 0.993 10 T CA -0.714 61.387 62.100 0.003 0.000 0.966 10 T CB 0.967 69.838 68.868 0.005 0.000 1.047 10 T HN 0.086 8.330 8.240 0.007 0.000 0.527 11 I N -0.697 119.863 120.570 -0.017 0.000 2.500 11 I HA -0.224 3.926 4.170 -0.034 0.000 0.252 11 I C 1.777 177.841 176.117 -0.088 0.000 1.142 11 I CA 1.703 62.977 61.300 -0.043 0.000 1.451 11 I CB -0.183 37.793 38.000 -0.040 0.000 1.093 11 I HN 0.104 8.306 8.210 -0.013 0.000 0.430 12 S N 0.640 116.306 115.700 -0.058 0.000 2.419 12 S HA -0.358 3.991 4.470 -0.201 0.000 0.235 12 S C 1.265 175.889 174.600 0.041 0.000 1.019 12 S CA 3.803 61.968 58.200 -0.058 0.000 0.982 12 S CB -0.764 62.472 63.200 0.060 0.000 0.789 12 S HN 0.119 8.412 8.310 -0.028 0.000 0.490 13 D N 0.631 121.056 120.400 0.040 0.000 2.264 13 D HA -0.156 4.549 4.640 0.109 0.000 0.208 13 D C 0.950 177.245 176.300 -0.009 0.000 0.966 13 D CA 2.197 56.226 54.000 0.048 0.000 0.864 13 D CB -0.185 40.629 40.800 0.023 0.000 0.933 13 D HN -0.395 7.952 8.370 0.015 0.032 0.499 14 I N -1.456 119.057 120.570 -0.096 0.000 2.339 14 I HA -0.304 3.855 4.170 -0.019 0.000 0.245 14 I C 2.275 178.094 176.117 -0.497 0.000 1.096 14 I CA 2.885 64.102 61.300 -0.138 0.000 1.408 14 I CB 0.469 38.429 38.000 -0.066 0.000 1.092 14 I HN -0.279 7.693 8.210 -0.105 0.174 0.423 15 Q N -1.416 117.861 119.800 -0.872 0.000 2.167 15 Q HA -0.321 2.082 4.340 -3.228 0.000 0.202 15 Q C 1.583 177.224 176.000 -0.598 0.000 0.970 15 Q CA 2.897 57.862 55.803 -1.397 0.000 0.855 15 Q CB 0.143 28.323 28.738 -0.931 0.000 0.911 15 Q HN -0.548 7.372 8.270 -0.584 0.000 0.438 16 H N -2.854 116.049 119.070 -0.279 0.000 2.491 16 H HA -0.182 4.314 4.556 -0.101 0.000 0.290 16 H C -0.650 174.645 175.328 -0.056 0.000 1.050 16 H CA 0.788 56.762 56.048 -0.123 0.000 1.309 16 H CB 0.245 29.954 29.762 -0.088 0.000 1.392 16 H HN -0.519 7.586 8.280 -0.260 0.019 0.554 17 A N 0.004 122.861 122.820 0.061 0.000 2.609 17 A HA -0.126 4.244 4.320 0.084 0.000 0.232 17 A C -0.440 177.214 177.584 0.117 0.000 1.041 17 A CA -0.533 51.563 52.037 0.098 0.000 0.753 17 A CB -0.247 18.833 19.000 0.132 0.000 0.966 17 A HN -0.789 7.184 8.150 -0.026 0.161 0.510 18 P HA -0.098 4.369 4.420 0.079 0.000 0.234 18 P C -1.696 175.657 177.300 0.087 0.000 1.167 18 P CA 1.129 64.278 63.100 0.081 0.000 0.763 18 P CB 0.020 31.755 31.700 0.059 0.000 0.835 19 D N -5.737 114.728 120.400 0.108 0.000 2.895 19 D HA 0.015 4.701 4.640 0.076 0.000 0.350 19 D C -1.339 175.029 176.300 0.114 0.000 1.389 19 D CA -0.901 53.155 54.000 0.094 0.000 0.812 19 D CB -1.082 39.765 40.800 0.078 0.000 1.164 19 D HN -0.437 7.929 8.370 0.123 0.078 0.455 20 Y N -0.136 120.167 120.300 0.005 0.000 2.571 20 Y HA -0.024 4.508 4.550 -0.030 0.000 0.275 20 Y C -1.172 174.718 175.900 -0.017 0.000 1.179 20 Y CA -0.603 57.486 58.100 -0.017 0.000 1.242 20 Y CB 0.531 38.976 38.460 -0.025 0.000 1.126 20 Y HN -0.744 7.668 8.280 0.221 0.000 0.524 21 A N -1.316 121.503 122.820 -0.000 0.000 2.167 21 A HA 0.217 4.510 4.320 -0.045 0.000 0.208 21 A C -0.178 177.370 177.584 -0.060 0.000 1.198 21 A CA 0.354 52.375 52.037 -0.026 0.000 0.863 21 A CB 0.373 19.391 19.000 0.030 0.000 0.904 21 A HN -0.376 7.711 8.150 0.041 0.088 0.484 22 L N -3.593 117.603 121.223 -0.046 0.000 2.715 22 L HA 0.201 4.535 4.340 -0.010 0.000 0.238 22 L C -1.276 175.568 176.870 -0.042 0.000 1.212 22 L CA 0.142 54.970 54.840 -0.021 0.000 1.017 22 L CB -0.729 41.339 42.059 0.016 0.000 1.269 22 L HN -0.516 7.697 8.230 -0.029 0.000 0.452 23 L N -0.459 120.679 121.223 -0.141 0.000 2.276 23 L HA 0.144 4.428 4.340 -0.093 0.000 0.286 23 L C 0.227 177.023 176.870 -0.123 0.000 1.024 23 L CA -1.504 53.225 54.840 -0.185 0.000 0.826 23 L CB 0.689 42.490 42.059 -0.430 0.000 1.211 23 L HN -0.602 7.391 8.230 -0.188 0.124 0.422 24 S N 4.501 120.197 115.700 -0.007 0.000 2.558 24 S HA -0.172 4.299 4.470 0.001 0.000 0.287 24 S C 0.625 175.220 174.600 -0.007 0.000 1.321 24 S CA 0.571 58.783 58.200 0.020 0.000 1.048 24 S CB 1.099 64.352 63.200 0.087 0.000 0.844 24 S HN -0.169 8.430 8.310 0.052 -0.258 0.512 25 N N 3.463 122.151 118.700 -0.020 0.000 2.111 25 N HA -0.417 4.301 4.740 -0.037 0.000 0.197 25 N C 1.757 177.269 175.510 0.004 0.000 1.011 25 N CA 3.745 56.782 53.050 -0.023 0.000 0.880 25 N CB -0.013 38.459 38.487 -0.024 0.000 1.031 25 N HN 0.556 8.924 8.380 -0.020 0.000 0.444 26 D N -3.205 117.216 120.400 0.036 0.000 2.123 26 D HA -0.172 4.505 4.640 0.062 0.000 0.200 26 D C 2.215 178.716 176.300 0.335 0.000 0.976 26 D CA 2.881 56.947 54.000 0.109 0.000 0.831 26 D CB -0.239 40.518 40.800 -0.071 0.000 0.974 26 D HN 0.375 8.737 8.370 0.015 0.017 0.469 27 E N -0.050 120.344 120.200 0.323 0.000 2.038 27 E HA -0.473 3.716 4.350 -0.267 0.000 0.195 27 E C 2.390 178.864 176.600 -0.210 0.000 1.000 27 E CA 3.137 59.521 56.400 -0.026 0.000 0.803 27 E CB -0.123 29.502 29.700 -0.125 0.000 0.750 27 E HN -0.226 8.210 8.360 0.273 0.088 0.448 28 Q N -1.564 118.117 119.800 -0.198 0.000 2.062 28 Q HA -0.561 3.547 4.340 -0.387 0.000 0.209 28 Q C 2.358 178.324 176.000 -0.056 0.000 0.996 28 Q CA 3.485 59.153 55.803 -0.225 0.000 0.859 28 Q CB -0.163 28.452 28.738 -0.205 0.000 0.920 28 Q HN -0.145 8.031 8.270 -0.157 0.000 0.415 29 Q N -1.669 118.132 119.800 0.003 0.000 1.998 29 Q HA -0.405 3.961 4.340 0.043 0.000 0.209 29 Q C 2.345 178.364 176.000 0.032 0.000 1.002 29 Q CA 2.649 58.477 55.803 0.041 0.000 0.858 29 Q CB -0.607 28.171 28.738 0.067 0.000 0.932 29 Q HN -0.814 7.461 8.270 0.008 0.000 0.416 30 L N -0.209 121.033 121.223 0.033 0.000 1.963 30 L HA -0.373 4.000 4.340 0.056 0.000 0.220 30 L C 2.058 178.897 176.870 -0.052 0.000 1.076 30 L CA 3.545 58.383 54.840 -0.003 0.000 0.772 30 L CB -0.240 41.761 42.059 -0.096 0.000 0.892 30 L HN -0.600 7.682 8.230 0.086 0.000 0.435 31 C N -2.441 116.768 119.300 -0.150 0.000 2.382 31 C HA -0.545 3.846 4.460 -0.115 0.000 0.274 31 C C 2.126 177.120 174.990 0.006 0.000 1.180 31 C CA 5.801 64.756 59.018 -0.104 0.000 1.799 31 C CB -0.957 26.705 27.740 -0.130 0.000 2.094 31 C HN -0.323 7.751 8.230 -0.259 0.000 0.468 32 I N -1.430 119.159 120.570 0.033 0.000 2.286 32 I HA -0.558 3.636 4.170 0.040 0.000 0.245 32 I C 1.173 177.307 176.117 0.028 0.000 1.104 32 I CA 3.697 65.021 61.300 0.041 0.000 1.397 32 I CB -0.324 37.707 38.000 0.051 0.000 1.072 32 I HN -0.358 7.752 8.210 0.025 0.115 0.417 33 Q N -1.566 118.252 119.800 0.029 0.000 1.990 33 Q HA -0.280 4.078 4.340 0.031 0.000 0.200 33 Q C 2.667 178.687 176.000 0.033 0.000 0.980 33 Q CA 2.877 58.700 55.803 0.034 0.000 0.832 33 Q CB 0.081 28.846 28.738 0.045 0.000 0.897 33 Q HN -0.402 7.790 8.270 0.028 0.095 0.427 34 L N -3.453 117.791 121.223 0.035 0.000 2.610 34 L HA -0.135 4.231 4.340 0.042 0.000 0.232 34 L C -0.593 176.298 176.870 0.036 0.000 1.149 34 L CA 0.122 54.986 54.840 0.040 0.000 0.872 34 L CB -0.223 41.867 42.059 0.052 0.000 0.992 34 L HN -0.067 8.181 8.230 0.030 0.000 0.447 35 K N -3.997 116.421 120.400 0.028 0.000 3.278 35 K HA -0.415 3.981 4.320 0.023 -0.061 0.270 35 K C -1.290 175.330 176.600 0.034 0.000 0.955 35 K CA 1.020 57.322 56.287 0.027 0.000 0.723 35 K CB -2.750 29.764 32.500 0.023 0.000 1.382 35 K HN -0.196 7.927 8.250 0.026 0.142 0.461 36 I N -2.675 117.918 120.570 0.038 0.000 2.530 36 I HA 0.060 4.266 4.170 0.059 0.000 0.297 36 I C -0.559 175.594 176.117 0.061 0.000 1.011 36 I CA -1.523 59.811 61.300 0.058 0.000 1.107 36 I CB 2.200 40.253 38.000 0.088 0.000 1.285 36 I HN -0.123 7.993 8.210 0.026 0.110 0.436 37 L N 3.891 125.162 121.223 0.080 0.000 2.436 37 L HA 0.240 4.640 4.340 0.101 0.000 0.265 37 L C -0.010 176.933 176.870 0.122 0.000 1.168 37 L CA -1.532 53.365 54.840 0.096 0.000 0.815 37 L CB -0.208 41.901 42.059 0.084 0.000 1.109 37 L HN 0.156 8.433 8.230 0.078 0.000 0.462 38 P HA -0.066 4.395 4.420 0.069 0.000 0.219 38 P C 0.888 178.294 177.300 0.177 0.000 1.150 38 P CA 1.953 65.125 63.100 0.121 0.000 0.814 38 P CB 0.192 31.948 31.700 0.094 0.000 0.787 39 K N -0.002 120.476 120.400 0.131 0.000 1.978 39 K HA -0.164 4.315 4.320 0.096 -0.101 0.214 39 K C -0.137 176.524 176.600 0.102 0.000 1.049 39 K CA 3.663 60.012 56.287 0.103 0.000 0.939 39 K CB -2.615 29.932 32.500 0.077 0.000 0.721 39 K HN 0.261 8.560 8.250 0.120 0.023 0.441 40 P HA -0.153 4.300 4.420 0.055 0.000 0.216 40 P C 1.231 178.589 177.300 0.096 0.000 1.153 40 P CA 2.428 65.578 63.100 0.083 0.000 0.844 40 P CB -0.318 31.428 31.700 0.077 0.000 0.787 41 Y N -0.085 120.222 120.300 0.011 0.000 2.256 41 Y HA -0.426 4.123 4.550 -0.001 0.000 0.288 41 Y C 1.671 177.571 175.900 -0.000 0.000 1.155 41 Y CA 3.494 61.591 58.100 -0.004 0.000 1.203 41 Y CB -0.272 38.171 38.460 -0.028 0.000 0.980 41 Y HN -0.379 8.055 8.280 0.257 0.000 0.530 42 L N -1.863 119.400 121.223 0.067 0.000 2.027 42 L HA -0.511 3.748 4.340 -0.135 0.000 0.206 42 L C 2.030 178.850 176.870 -0.084 0.000 1.074 42 L CA 3.097 57.922 54.840 -0.026 0.000 0.745 42 L CB -0.199 41.917 42.059 0.096 0.000 0.898 42 L HN -0.474 7.870 8.230 0.223 0.020 0.433 43 V N -0.727 119.166 119.914 -0.035 0.000 2.231 43 V HA -0.604 3.505 4.120 -0.017 0.000 0.248 43 V C 2.067 178.123 176.094 -0.064 0.000 1.054 43 V CA 4.196 66.477 62.300 -0.031 0.000 1.015 43 V CB -0.212 31.606 31.823 -0.009 0.000 0.638 43 V HN -0.881 7.311 8.190 0.003 0.000 0.444 44 L N -3.921 117.246 121.223 -0.093 0.000 2.083 44 L HA -0.273 4.022 4.340 -0.075 0.000 0.209 44 L C 1.063 177.849 176.870 -0.141 0.000 1.083 44 L CA 3.529 58.305 54.840 -0.106 0.000 0.752 44 L CB -1.158 40.844 42.059 -0.095 0.000 0.899 44 L HN -0.638 7.541 8.230 -0.085 0.000 0.433 45 K N -0.202 120.056 120.400 -0.236 0.000 2.032 45 K HA -0.432 3.851 4.320 -0.062 0.000 0.209 45 K C 2.244 178.834 176.600 -0.017 0.000 1.048 45 K CA 3.409 59.584 56.287 -0.186 0.000 0.927 45 K CB -0.388 31.860 32.500 -0.420 0.000 0.712 45 K HN -0.384 7.572 8.250 -0.326 0.098 0.441 46 E N -1.654 118.555 120.200 0.014 0.000 2.110 46 E HA -0.284 4.215 4.350 0.249 0.000 0.193 46 E C 2.543 179.179 176.600 0.061 0.000 0.988 46 E CA 3.007 59.468 56.400 0.100 0.000 0.804 46 E CB -0.199 29.523 29.700 0.037 0.000 0.745 46 E HN -0.205 8.128 8.360 -0.045 0.000 0.458 47 V N 0.698 120.599 119.914 -0.022 0.000 2.295 47 V HA -0.534 3.571 4.120 -0.025 0.000 0.246 47 V C 1.711 177.740 176.094 -0.109 0.000 1.049 47 V CA 4.652 66.922 62.300 -0.051 0.000 1.024 47 V CB -0.422 31.362 31.823 -0.065 0.000 0.648 47 V HN -0.546 7.517 8.190 -0.041 0.102 0.447 48 M N -1.959 117.506 119.600 -0.224 0.000 2.195 48 M HA -0.403 3.852 4.480 -0.375 0.000 0.260 48 M C 2.472 178.514 176.300 -0.429 0.000 1.066 48 M CA 3.444 58.471 55.300 -0.455 0.000 1.089 48 M CB -0.726 31.353 32.600 -0.869 0.000 1.377 48 M HN -0.312 7.862 8.290 -0.195 0.000 0.411 49 F N -0.966 118.893 119.950 -0.153 0.000 2.147 49 F HA -0.234 4.208 4.527 -0.142 0.000 0.291 49 F C 1.870 177.608 175.800 -0.103 0.000 1.093 49 F CA 3.249 61.172 58.000 -0.129 0.000 1.263 49 F CB -0.741 38.182 39.000 -0.128 0.000 1.036 49 F HN -0.992 7.113 8.300 -0.104 0.132 0.481 50 R N -1.782 118.784 120.500 0.110 0.000 2.170 50 R HA -0.438 3.927 4.340 0.042 0.000 0.242 50 R C 2.687 178.991 176.300 0.007 0.000 1.145 50 R CA 3.644 59.768 56.100 0.040 0.000 0.984 50 R CB -0.364 29.946 30.300 0.017 0.000 0.869 50 R HN -0.038 8.306 8.270 0.123 0.000 0.455 51 E N -0.558 119.628 120.200 -0.023 0.000 2.166 51 E HA -0.061 4.272 4.350 -0.027 0.000 0.192 51 E C 1.651 178.227 176.600 -0.040 0.000 0.967 51 E CA 2.022 58.397 56.400 -0.042 0.000 0.840 51 E CB -0.100 29.556 29.700 -0.073 0.000 0.795 51 E HN -0.309 7.985 8.360 -0.039 0.043 0.470 52 L N -0.737 120.456 121.223 -0.050 0.000 2.275 52 L HA -0.175 4.132 4.340 -0.054 0.000 0.215 52 L C 2.359 179.239 176.870 0.016 0.000 1.119 52 L CA 2.684 57.504 54.840 -0.034 0.000 0.790 52 L CB -0.099 41.932 42.059 -0.047 0.000 0.919 52 L HN -0.522 7.575 8.230 -0.065 0.094 0.443 53 L N -4.728 116.513 121.223 0.030 0.000 2.202 53 L HA -0.075 4.283 4.340 0.031 0.000 0.205 53 L C 1.322 178.198 176.870 0.010 0.000 1.083 53 L CA 2.682 57.537 54.840 0.026 0.000 0.790 53 L CB -0.868 41.206 42.059 0.025 0.000 0.942 53 L HN -0.112 8.097 8.230 0.032 0.041 0.452 54 K N -0.358 120.044 120.400 0.003 0.000 2.063 54 K HA -0.239 4.080 4.320 -0.000 0.000 0.208 54 K C 1.812 178.412 176.600 -0.001 0.000 1.048 54 K CA 2.696 58.982 56.287 -0.001 0.000 0.928 54 K CB 0.225 32.721 32.500 -0.006 0.000 0.713 54 K HN -0.465 7.708 8.250 0.003 0.079 0.442 55 T N -7.581 106.971 114.554 -0.003 0.000 3.044 55 T HA 0.020 4.370 4.350 -0.001 0.000 0.255 55 T C 1.218 175.921 174.700 0.004 0.000 1.073 55 T CA 0.655 62.754 62.100 -0.002 0.000 1.125 55 T CB 1.289 70.153 68.868 -0.006 0.000 0.908 55 T HN -0.465 7.771 8.240 -0.007 0.000 0.480 56 G N 0.495 109.300 108.800 0.008 0.000 2.213 56 G HA2 -0.250 3.722 3.960 0.020 0.000 0.236 56 G HA3 -0.250 3.719 3.960 0.015 0.000 0.236 56 G C -0.161 174.751 174.900 0.021 0.000 0.991 56 G CA -0.463 44.647 45.100 0.016 0.000 0.629 56 G HN -0.427 7.780 8.290 0.007 0.087 0.517 57 G N -1.369 107.438 108.800 0.012 0.000 2.491 57 G HA2 -0.175 3.785 3.960 0.001 0.000 0.232 57 G HA3 -0.175 3.799 3.960 0.024 0.000 0.232 57 G C -1.850 173.056 174.900 0.011 0.000 1.609 57 G CA -0.246 44.861 45.100 0.012 0.000 0.880 57 G HN -0.507 7.703 8.290 0.004 0.083 0.515 58 N N 0.335 119.036 118.700 0.002 0.000 2.610 58 N HA 0.088 4.841 4.740 0.021 0.000 0.307 58 N C -1.657 173.859 175.510 0.010 0.000 1.813 58 N CA 0.208 53.264 53.050 0.010 0.000 0.901 58 N CB 1.128 39.620 38.487 0.008 0.000 1.354 58 N HN -0.327 8.047 8.380 -0.009 0.000 0.491 59 L N 1.487 122.715 121.223 0.009 0.000 2.307 59 L HA 0.285 4.634 4.340 0.015 0.000 0.284 59 L C -1.666 175.293 176.870 0.149 0.000 1.023 59 L CA -0.448 54.406 54.840 0.023 0.000 0.810 59 L CB 1.706 43.723 42.059 -0.070 0.000 1.231 59 L HN -0.361 7.869 8.230 0.000 0.000 0.423 60 S N 4.811 120.601 115.700 0.151 0.000 2.569 60 S HA 0.286 4.951 4.470 0.324 0.000 0.280 60 S C 0.239 174.852 174.600 0.022 0.000 1.111 60 S CA -1.316 56.972 58.200 0.147 0.000 0.887 60 S CB 2.792 66.016 63.200 0.039 0.000 1.095 60 S HN 0.116 8.475 8.310 0.081 0.000 0.476 61 K N 3.214 123.468 120.400 -0.244 0.000 2.090 61 K HA -0.511 3.688 4.320 -0.202 0.000 0.218 61 K C 1.973 178.521 176.600 -0.087 0.000 1.055 61 K CA 4.184 60.328 56.287 -0.239 0.000 0.941 61 K CB -0.429 31.875 32.500 -0.326 0.000 0.722 61 K HN 0.636 8.590 8.250 -0.493 0.000 0.458 62 S N -1.278 114.379 115.700 -0.072 0.000 2.378 62 S HA -0.378 4.067 4.470 -0.042 0.000 0.229 62 S C 1.660 176.247 174.600 -0.022 0.000 1.052 62 S CA 3.353 61.529 58.200 -0.040 0.000 1.084 62 S CB -0.445 62.737 63.200 -0.031 0.000 0.950 62 S HN 0.106 8.362 8.310 -0.091 -0.001 0.440 63 A N -0.555 122.259 122.820 -0.010 0.000 1.861 63 A HA -0.011 4.303 4.320 -0.010 0.000 0.212 63 A C 1.363 178.945 177.584 -0.003 0.000 1.199 63 A CA 2.140 54.173 52.037 -0.005 0.000 0.613 63 A CB -0.473 18.526 19.000 -0.003 0.000 0.846 63 A HN -0.084 7.977 8.150 -0.006 0.086 0.446 64 C N 0.078 119.389 119.300 0.019 0.000 2.363 64 C HA -0.596 3.861 4.460 -0.005 0.000 0.274 64 C C 1.842 176.839 174.990 0.012 0.000 1.183 64 C CA 4.200 63.236 59.018 0.030 0.000 1.771 64 C CB -0.111 27.714 27.740 0.142 0.000 2.059 64 C HN 0.310 8.454 8.230 0.039 0.110 0.455 65 R N -2.946 117.558 120.500 0.007 0.000 2.133 65 R HA -0.430 3.916 4.340 0.011 0.000 0.247 65 R C 1.940 178.238 176.300 -0.002 0.000 1.151 65 R CA 3.487 59.588 56.100 0.002 0.000 0.971 65 R CB -0.439 29.855 30.300 -0.010 0.000 0.866 65 R HN 0.097 8.259 8.270 -0.000 0.107 0.447 66 E N -1.993 118.203 120.200 -0.007 0.000 2.042 66 E HA -0.237 4.108 4.350 -0.007 0.000 0.189 66 E C 1.714 178.305 176.600 -0.014 0.000 0.974 66 E CA 1.941 58.335 56.400 -0.010 0.000 0.806 66 E CB 0.142 29.836 29.700 -0.011 0.000 0.769 66 E HN -0.311 7.903 8.360 -0.008 0.142 0.451 67 L N -0.932 120.278 121.223 -0.020 0.000 2.010 67 L HA -0.319 4.003 4.340 -0.030 0.000 0.219 67 L C 0.654 177.506 176.870 -0.031 0.000 1.077 67 L CA 2.687 57.507 54.840 -0.032 0.000 0.773 67 L CB 0.520 42.548 42.059 -0.052 0.000 0.892 67 L HN -0.194 7.914 8.230 -0.019 0.111 0.436 68 L N -3.739 117.468 121.223 -0.027 0.000 2.326 68 L HA 0.040 4.364 4.340 -0.028 0.000 0.278 68 L C -0.474 176.392 176.870 -0.006 0.000 1.092 68 L CA -0.258 54.571 54.840 -0.019 0.000 0.810 68 L CB -0.091 41.961 42.059 -0.012 0.000 1.153 68 L HN -0.342 7.875 8.230 -0.023 0.000 0.439 69 N N 4.582 123.280 118.700 -0.004 0.000 3.124 69 N HA 0.031 4.771 4.740 0.001 0.000 0.284 69 N C -1.088 174.428 175.510 0.010 0.000 1.209 69 N CA 0.286 53.337 53.050 0.002 0.000 1.149 69 N CB -1.439 37.048 38.487 0.001 0.000 1.434 69 N HN 0.338 8.713 8.380 -0.008 0.000 0.529 70 I N -2.995 117.583 120.570 0.013 0.000 3.434 70 I HA 0.317 4.499 4.170 0.020 0.000 0.317 70 I C -1.710 174.419 176.117 0.020 0.000 1.230 70 I CA -1.775 59.538 61.300 0.021 0.000 0.918 70 I CB 2.032 40.051 38.000 0.031 0.000 1.337 70 I HN -0.575 7.599 8.210 0.011 0.043 0.482 71 D N 1.406 121.821 120.400 0.024 0.000 2.368 71 D HA 0.255 4.905 4.640 0.016 0.000 0.240 71 D C 0.422 176.736 176.300 0.022 0.000 1.169 71 D CA -1.133 52.879 54.000 0.021 0.000 0.906 71 D CB -0.059 40.755 40.800 0.023 0.000 1.187 71 D HN 0.085 8.472 8.370 0.028 0.000 0.435 72 P HA -0.095 4.330 4.420 0.010 0.000 0.216 72 P C 1.315 178.625 177.300 0.017 0.000 1.153 72 P CA 2.260 65.367 63.100 0.011 0.000 0.844 72 P CB 0.261 31.963 31.700 0.003 0.000 0.787 73 I N -1.226 119.356 120.570 0.020 0.000 2.315 73 I HA -0.329 3.853 4.170 0.021 0.000 0.248 73 I C 1.761 177.903 176.117 0.042 0.000 1.117 73 I CA 3.401 64.716 61.300 0.025 0.000 1.404 73 I CB -0.876 37.137 38.000 0.023 0.000 1.071 73 I HN -0.125 8.096 8.210 0.017 0.000 0.419 74 K N -1.301 119.126 120.400 0.045 0.000 2.057 74 K HA -0.278 4.079 4.320 0.062 0.000 0.207 74 K C 2.167 178.816 176.600 0.081 0.000 1.049 74 K CA 2.708 59.030 56.287 0.060 0.000 0.931 74 K CB -1.052 31.480 32.500 0.053 0.000 0.714 74 K HN -0.060 8.212 8.250 0.037 0.000 0.440 75 A N -0.024 122.840 122.820 0.073 0.000 1.865 75 A HA -0.403 3.982 4.320 0.109 0.000 0.217 75 A C 1.822 179.488 177.584 0.138 0.000 1.191 75 A CA 3.339 55.434 52.037 0.097 0.000 0.623 75 A CB -0.638 18.402 19.000 0.067 0.000 0.826 75 A HN -0.257 7.926 8.150 0.054 0.000 0.444 76 N N -1.772 116.985 118.700 0.094 0.000 2.073 76 N HA -0.431 4.349 4.740 0.067 0.000 0.199 76 N C 2.210 177.829 175.510 0.181 0.000 1.023 76 N CA 3.566 56.674 53.050 0.097 0.000 0.880 76 N CB -0.896 37.616 38.487 0.043 0.000 1.052 76 N HN -0.440 7.976 8.380 0.060 0.000 0.449 77 R N -1.146 119.449 120.500 0.158 0.000 2.094 77 R HA -0.269 4.181 4.340 0.183 0.000 0.239 77 R C 2.438 178.900 176.300 0.269 0.000 1.137 77 R CA 3.003 59.215 56.100 0.188 0.000 0.943 77 R CB -0.821 29.564 30.300 0.143 0.000 0.850 77 R HN -0.404 7.943 8.270 0.121 -0.004 0.433 78 I N -1.017 119.706 120.570 0.255 0.000 2.163 78 I HA -0.498 3.842 4.170 0.284 0.000 0.243 78 I C 1.777 178.176 176.117 0.470 0.000 1.085 78 I CA 3.644 65.133 61.300 0.315 0.000 1.347 78 I CB -0.488 37.659 38.000 0.244 0.000 1.044 78 I HN -0.797 7.465 8.210 0.202 0.069 0.408 79 Y N 0.357 120.809 120.300 0.252 0.000 2.053 79 Y HA -0.598 4.067 4.550 0.190 0.000 0.277 79 Y C 1.553 177.627 175.900 0.290 0.000 1.159 79 Y CA 3.871 62.101 58.100 0.216 0.000 1.125 79 Y CB -0.133 38.381 38.460 0.091 0.000 0.969 79 Y HN 0.200 8.613 8.280 0.399 0.106 0.492 80 D N -1.483 119.226 120.400 0.515 0.000 2.106 80 D HA -0.450 4.418 4.640 0.379 0.000 0.191 80 D C 2.056 178.519 176.300 0.271 0.000 0.997 80 D CA 3.570 57.785 54.000 0.358 0.000 0.834 80 D CB -0.076 40.882 40.800 0.263 0.000 0.956 80 D HN -0.412 8.258 8.370 0.500 0.000 0.448 81 F N 0.869 120.918 119.950 0.165 0.000 2.082 81 F HA -0.512 4.033 4.527 0.030 0.000 0.298 81 F C 1.613 177.441 175.800 0.047 0.000 1.091 81 F CA 3.582 61.629 58.000 0.079 0.000 1.230 81 F CB -0.071 38.979 39.000 0.083 0.000 0.983 81 F HN -0.422 8.156 8.300 0.463 0.000 0.485 82 F N -3.475 116.668 119.950 0.322 0.000 2.126 82 F HA -0.608 4.316 4.527 0.661 0.000 0.299 82 F C 2.024 177.870 175.800 0.078 0.000 1.096 82 F CA 4.770 62.947 58.000 0.294 0.000 1.255 82 F CB -0.345 38.695 39.000 0.067 0.000 0.997 82 F HN -0.572 8.129 8.300 0.674 0.003 0.479 83 Q N -2.015 117.878 119.800 0.156 0.000 2.167 83 Q HA -0.302 4.084 4.340 0.076 0.000 0.202 83 Q C 2.845 178.810 176.000 -0.058 0.000 0.970 83 Q CA 2.993 58.828 55.803 0.054 0.000 0.855 83 Q CB -0.251 28.531 28.738 0.073 0.000 0.911 83 Q HN 0.077 8.339 8.270 0.176 0.114 0.438 84 S N 0.412 116.020 115.700 -0.153 0.000 2.423 84 S HA -0.191 4.164 4.470 -0.190 0.000 0.231 84 S C 0.822 175.174 174.600 -0.414 0.000 1.014 84 S CA 3.031 61.063 58.200 -0.281 0.000 0.965 84 S CB -0.334 62.632 63.200 -0.391 0.000 0.785 84 S HN -0.174 7.944 8.310 -0.113 0.124 0.495 85 Q N -1.371 118.096 119.800 -0.554 0.000 2.217 85 Q HA 0.138 4.032 4.340 -0.742 0.000 0.226 85 Q C -0.981 174.637 176.000 -0.636 0.000 0.875 85 Q CA -1.343 53.937 55.803 -0.873 0.000 0.974 85 Q CB -0.918 26.708 28.738 -1.854 0.000 1.079 85 Q HN -0.840 7.016 8.270 -0.444 0.148 0.463 86 N N -1.693 116.845 118.700 -0.270 0.000 2.677 86 N HA -0.363 4.359 4.740 -0.030 0.000 0.249 86 N C -0.047 175.505 175.510 0.071 0.000 1.073 86 N CA 1.766 54.764 53.050 -0.086 0.000 0.737 86 N CB -0.948 37.484 38.487 -0.091 0.000 0.999 86 N HN -0.458 7.674 8.380 -0.240 0.103 0.543 87 W N -4.082 117.280 121.300 0.104 0.000 2.523 87 W HA -0.107 4.664 4.660 0.185 0.000 0.278 87 W C 0.357 176.977 176.519 0.168 0.000 1.236 87 W CA 1.698 59.165 57.345 0.202 0.000 1.306 87 W CB -0.033 29.648 29.460 0.368 0.000 1.101 87 W HN -0.363 7.852 8.180 0.123 0.039 0.577 88 M N 0.000 119.790 119.600 0.317 0.000 2.572 88 M HA 0.000 4.577 4.480 0.162 0.000 0.227 88 M CA 0.000 55.396 55.300 0.160 0.000 0.988 88 M CB 0.000 32.631 32.600 0.052 0.000 1.302 88 M HN 0.000 8.463 8.290 0.289 0.000 0.411