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 2a24_1_B DATA FIRST_RESID 7 DATA SEQUENCE CQPTEFISRH NIEGIFTFVD HRCVATVGYQ PQELLGKNIV EFCHPEDQQL DATA SEQUENCE LRDSFQQVVK LKGQVLSVMF RFRSKNQEWL WMRTSSFTFQ NPYSDEIEYI DATA SEQUENCE ICTNTNVK 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 7 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 7 C C 0.000 174.992 174.990 0.003 0.000 1.270 7 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 7 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 8 Q N 1.799 121.601 119.800 0.002 0.000 2.394 8 Q HA 0.434 4.785 4.340 0.018 0.000 0.273 8 Q C -2.024 173.983 176.000 0.012 0.000 1.089 8 Q CA -1.612 54.197 55.803 0.011 0.000 0.812 8 Q CB 1.364 30.108 28.738 0.010 0.000 1.353 8 Q HN 0.138 8.405 8.270 -0.005 0.000 0.438 9 P HA 0.068 4.501 4.420 0.022 0.000 0.270 9 P C -0.694 176.631 177.300 0.041 0.000 1.223 9 P CA -0.221 62.897 63.100 0.029 0.000 0.785 9 P CB 0.680 32.399 31.700 0.033 0.000 0.923 10 T N 2.717 117.297 114.554 0.043 0.000 4.099 10 T HA -0.121 4.265 4.350 0.060 0.000 0.223 10 T C -1.487 173.269 174.700 0.094 0.000 0.968 10 T CA 0.512 62.649 62.100 0.061 0.000 0.966 10 T CB -1.137 67.757 68.868 0.044 0.000 1.328 10 T HN 0.244 8.504 8.240 0.034 0.000 0.783 11 E N 1.188 121.466 120.200 0.130 0.000 2.354 11 E HA 0.832 5.535 4.350 0.115 -0.285 0.283 11 E C -2.369 174.362 176.600 0.218 0.000 0.938 11 E CA -1.059 55.417 56.400 0.127 0.000 0.777 11 E CB 3.752 33.481 29.700 0.049 0.000 1.222 11 E HN -0.504 7.836 8.360 0.122 0.093 0.423 12 F N -0.923 118.998 119.950 -0.048 0.000 2.741 12 F HA 0.409 4.895 4.527 -0.068 0.000 0.313 12 F C -2.938 172.837 175.800 -0.043 0.000 1.153 12 F CA -1.552 56.408 58.000 -0.067 0.000 0.931 12 F CB 1.835 40.773 39.000 -0.103 0.000 1.335 12 F HN -0.335 7.896 8.300 -0.115 0.000 0.460 13 I N -6.920 113.616 120.570 -0.057 0.000 3.067 13 I HA 0.687 4.993 4.170 -0.249 -0.286 0.312 13 I C -1.575 174.571 176.117 0.049 0.000 1.073 13 I CA -2.390 58.849 61.300 -0.101 0.000 1.016 13 I CB 3.551 41.545 38.000 -0.010 0.000 1.227 13 I HN -0.362 7.929 8.210 0.134 0.000 0.456 14 S N -1.028 114.739 115.700 0.112 0.000 2.535 14 S HA 0.420 5.051 4.470 0.102 -0.100 0.272 14 S C -1.136 173.614 174.600 0.249 0.000 1.149 14 S CA -0.614 57.722 58.200 0.225 0.000 0.888 14 S CB 3.516 66.980 63.200 0.441 0.000 1.110 14 S HN 0.182 8.558 8.310 0.110 0.000 0.463 15 R N 3.309 123.910 120.500 0.168 0.000 2.220 15 R HA 0.155 4.529 4.340 0.058 0.000 0.340 15 R C -1.037 175.345 176.300 0.136 0.000 1.076 15 R CA -0.179 55.949 56.100 0.046 0.000 0.920 15 R CB -0.465 29.707 30.300 -0.213 0.000 1.062 15 R HN 0.975 9.227 8.270 0.143 0.104 0.469 16 H N 2.622 121.752 119.070 0.100 0.000 2.834 16 H HA 0.977 5.682 4.556 0.018 -0.139 0.369 16 H C -0.994 174.322 175.328 -0.020 0.000 1.174 16 H CA -3.173 52.870 56.048 -0.008 0.000 1.165 16 H CB 3.246 32.884 29.762 -0.205 0.000 1.820 16 H HN 0.843 8.959 8.280 -0.273 0.000 0.558 17 N N 0.155 118.924 118.700 0.115 0.000 2.476 17 N HA 0.164 4.914 4.740 0.017 0.000 0.287 17 N C 1.749 177.311 175.510 0.086 0.000 1.262 17 N CA -2.217 50.870 53.050 0.062 0.000 0.980 17 N CB 1.485 40.007 38.487 0.059 0.000 1.163 17 N HN -0.261 8.200 8.380 0.135 0.000 0.592 18 I N -6.744 113.843 120.570 0.027 0.000 2.700 18 I HA -0.270 3.863 4.170 -0.062 0.000 0.261 18 I C -0.214 175.951 176.117 0.080 0.000 1.219 18 I CA 2.492 63.799 61.300 0.010 0.000 1.463 18 I CB -0.388 37.618 38.000 0.011 0.000 1.092 18 I HN 0.377 8.601 8.210 0.023 0.000 0.452 19 E N -1.732 118.520 120.200 0.087 0.000 2.489 19 E HA -0.060 4.356 4.350 0.110 0.000 0.193 19 E C 0.014 176.680 176.600 0.110 0.000 1.057 19 E CA -0.517 55.940 56.400 0.096 0.000 0.866 19 E CB -0.100 29.635 29.700 0.058 0.000 0.916 19 E HN -0.272 8.249 8.360 0.071 -0.118 0.500 20 G N -1.954 106.912 108.800 0.111 0.000 2.159 20 G HA2 -0.354 3.492 3.960 -0.190 0.000 0.256 20 G HA3 -0.354 3.660 3.960 0.090 0.000 0.256 20 G C -0.328 174.397 174.900 -0.292 0.000 0.977 20 G CA 0.167 45.248 45.100 -0.032 0.000 0.652 20 G HN -0.223 7.997 8.290 0.127 0.145 0.531 21 I N 2.329 122.842 120.570 -0.095 0.000 2.436 21 I HA 0.045 4.445 4.170 -0.026 -0.246 0.289 21 I C -0.267 175.834 176.117 -0.026 0.000 1.083 21 I CA -0.870 60.406 61.300 -0.040 0.000 1.372 21 I CB -1.460 36.572 38.000 0.052 0.000 1.408 21 I HN -0.150 8.302 8.210 0.002 -0.241 0.516 22 F N 9.733 129.798 119.950 0.191 0.000 2.466 22 F HA 0.001 4.674 4.527 0.244 0.000 0.363 22 F C 0.913 176.802 175.800 0.149 0.000 1.109 22 F CA 0.664 58.776 58.000 0.188 0.000 1.161 22 F CB -0.853 38.239 39.000 0.154 0.000 1.117 22 F HN 0.472 8.872 8.300 0.167 0.000 0.539 23 T N 6.928 121.654 114.554 0.288 0.000 2.894 23 T HA -0.122 4.332 4.350 0.173 0.000 0.258 23 T C -0.126 174.749 174.700 0.292 0.000 1.043 23 T CA 2.653 64.873 62.100 0.200 0.000 1.141 23 T CB 0.869 69.788 68.868 0.085 0.000 0.873 23 T HN 0.747 9.054 8.240 0.276 0.099 0.449 24 F N -0.963 119.038 119.950 0.084 0.000 2.630 24 F HA 0.202 4.760 4.527 0.051 0.000 0.325 24 F C -2.885 172.964 175.800 0.082 0.000 1.184 24 F CA -1.317 56.711 58.000 0.046 0.000 1.011 24 F CB 2.838 41.820 39.000 -0.030 0.000 1.268 24 F HN -0.546 7.940 8.300 0.310 0.000 0.480 25 V N 7.376 127.078 119.914 -0.354 0.000 2.472 25 V HA 0.041 4.088 4.120 -0.121 0.000 0.290 25 V C -0.928 174.807 176.094 -0.599 0.000 1.037 25 V CA -1.740 60.366 62.300 -0.325 0.000 0.908 25 V CB 1.762 33.433 31.823 -0.253 0.000 0.985 25 V HN 0.064 8.073 8.190 -0.302 0.000 0.454 26 D N 4.745 124.933 120.400 -0.353 0.000 2.414 26 D HA -0.014 4.226 4.640 -0.665 0.000 0.242 26 D C 0.471 176.538 176.300 -0.388 0.000 1.129 26 D CA -0.250 53.486 54.000 -0.440 0.000 0.885 26 D CB 1.763 42.426 40.800 -0.227 0.000 1.198 26 D HN 0.095 8.399 8.370 -0.109 0.000 0.437 27 H N 1.479 120.434 119.070 -0.192 0.000 3.680 27 H HA 0.047 4.480 4.556 -0.205 0.000 0.204 27 H C -0.658 174.588 175.328 -0.136 0.000 1.738 27 H CA 0.164 56.114 56.048 -0.162 0.000 1.409 27 H CB -2.354 27.347 29.762 -0.101 0.000 1.730 27 H HN 0.375 7.928 8.280 -1.212 0.000 0.684 28 R N -0.396 120.001 120.500 -0.171 0.000 2.612 28 R HA 0.218 4.522 4.340 -0.059 0.000 0.260 28 R C 1.107 177.205 176.300 -0.336 0.000 0.943 28 R CA 0.351 56.371 56.100 -0.134 0.000 1.036 28 R CB 1.765 32.058 30.300 -0.011 0.000 1.520 28 R HN 0.406 8.426 8.270 -0.280 0.082 0.563 29 C N 0.090 118.930 119.300 -0.766 0.000 2.409 29 C HA -0.219 3.275 4.460 -1.609 0.000 0.284 29 C C 1.294 175.984 174.990 -0.499 0.000 1.354 29 C CA 2.615 60.920 59.018 -1.188 0.000 1.787 29 C CB -0.488 26.377 27.740 -1.460 0.000 1.900 29 C HN -0.622 7.186 8.230 -0.703 0.000 0.520 30 V N 1.169 120.896 119.914 -0.311 0.000 2.490 30 V HA -0.391 3.600 4.120 -0.174 0.025 0.250 30 V C 1.513 177.521 176.094 -0.143 0.000 1.061 30 V CA 3.286 65.476 62.300 -0.182 0.000 1.064 30 V CB -0.468 31.283 31.823 -0.121 0.000 0.670 30 V HN -0.230 7.735 8.190 -0.306 0.042 0.461 31 A N -2.791 119.951 122.820 -0.130 0.000 2.195 31 A HA 0.098 4.377 4.320 -0.068 0.000 0.210 31 A C 0.264 177.812 177.584 -0.059 0.000 1.165 31 A CA 2.384 54.375 52.037 -0.076 0.000 0.806 31 A CB -0.410 18.564 19.000 -0.044 0.000 0.847 31 A HN -0.162 7.759 8.150 -0.157 0.134 0.482 32 T N -0.922 113.578 114.554 -0.089 0.000 2.898 32 T HA -0.167 4.201 4.350 0.031 0.000 0.241 32 T C 0.962 175.656 174.700 -0.010 0.000 1.024 32 T CA 3.543 65.639 62.100 -0.008 0.000 1.174 32 T CB 0.458 69.377 68.868 0.086 0.000 0.873 32 T HN -0.895 7.052 8.240 -0.176 0.188 0.422 33 V N -5.651 114.231 119.914 -0.054 0.000 3.612 33 V HA 0.400 4.502 4.120 -0.030 0.000 0.268 33 V C 0.116 176.085 176.094 -0.208 0.000 1.365 33 V CA -0.678 61.590 62.300 -0.053 0.000 1.044 33 V CB 1.021 32.922 31.823 0.129 0.000 0.820 33 V HN -0.153 7.953 8.190 -0.138 0.000 0.444 34 G N -0.563 108.118 108.800 -0.198 0.000 2.194 34 G HA2 -0.465 3.553 3.960 -0.160 0.000 0.236 34 G HA3 -0.465 3.349 3.960 -0.242 0.000 0.236 34 G C -0.833 173.944 174.900 -0.205 0.000 0.987 34 G CA 0.392 45.364 45.100 -0.213 0.000 0.635 34 G HN -0.114 8.068 8.290 -0.180 0.000 0.520 35 Y N 0.882 121.081 120.300 -0.169 0.000 2.346 35 Y HA -0.049 4.534 4.550 -0.153 -0.124 0.330 35 Y C 0.295 176.053 175.900 -0.236 0.000 1.178 35 Y CA -0.776 57.205 58.100 -0.200 0.000 1.331 35 Y CB 0.314 38.622 38.460 -0.254 0.000 1.253 35 Y HN -0.496 7.616 8.280 -0.155 0.075 0.529 36 Q N 3.010 122.825 119.800 0.025 0.000 2.299 36 Q HA 0.317 4.603 4.340 -0.090 0.000 0.246 36 Q C -0.745 175.180 176.000 -0.124 0.000 0.935 36 Q CA -2.293 53.474 55.803 -0.061 0.000 0.887 36 Q CB -0.931 27.794 28.738 -0.022 0.000 1.223 36 Q HN 0.641 9.430 8.270 0.118 -0.448 0.439 37 P HA -0.233 4.031 4.420 -0.259 0.000 0.216 37 P C 0.933 178.173 177.300 -0.100 0.000 1.153 37 P CA 2.988 65.982 63.100 -0.176 0.000 0.858 37 P CB 0.431 32.036 31.700 -0.158 0.000 0.789 38 Q N -6.493 113.287 119.800 -0.034 0.000 2.291 38 Q HA -0.261 4.110 4.340 0.051 0.000 0.205 38 Q C 1.016 177.015 176.000 -0.002 0.000 0.970 38 Q CA 2.519 58.331 55.803 0.015 0.000 0.876 38 Q CB -1.172 27.586 28.738 0.033 0.000 0.935 38 Q HN 0.300 8.538 8.270 -0.032 0.013 0.455 39 E N -2.615 117.552 120.200 -0.054 0.000 2.152 39 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 39 E C 1.064 177.594 176.600 -0.118 0.000 0.983 39 E CA 1.440 57.797 56.400 -0.072 0.000 0.818 39 E CB -0.005 29.627 29.700 -0.113 0.000 0.758 39 E HN -0.478 7.678 8.360 -0.073 0.160 0.467 40 L N -3.315 117.774 121.223 -0.222 0.000 2.341 40 L HA 0.008 4.225 4.340 -0.206 0.000 0.214 40 L C -0.182 176.770 176.870 0.137 0.000 1.115 40 L CA 0.262 54.974 54.840 -0.213 0.000 0.820 40 L CB 0.009 41.664 42.059 -0.673 0.000 0.944 40 L HN -0.682 7.391 8.230 -0.236 0.016 0.452 41 L N -2.029 119.255 121.223 0.102 0.000 2.562 41 L HA -0.330 4.400 4.340 0.259 -0.235 0.271 41 L C 1.183 178.162 176.870 0.183 0.000 1.167 41 L CA 1.007 55.956 54.840 0.183 0.000 0.917 41 L CB -1.399 40.748 42.059 0.145 0.000 1.187 41 L HN -0.717 7.387 8.230 0.020 0.137 0.482 42 G N 3.148 112.075 108.800 0.213 0.000 2.175 42 G HA2 -0.357 3.689 3.960 0.143 0.000 0.244 42 G HA3 -0.357 3.682 3.960 0.133 0.000 0.244 42 G C -0.339 174.673 174.900 0.187 0.000 0.982 42 G CA 0.093 45.291 45.100 0.165 0.000 0.641 42 G HN 0.419 8.863 8.290 0.256 0.000 0.527 43 K N -0.436 120.135 120.400 0.286 0.000 2.221 43 K HA 0.380 4.900 4.320 0.221 -0.066 0.243 43 K C -1.621 175.192 176.600 0.356 0.000 0.968 43 K CA -2.419 54.070 56.287 0.337 0.000 0.846 43 K CB 3.518 36.330 32.500 0.519 0.000 1.141 43 K HN -0.199 8.111 8.250 0.350 0.150 0.434 44 N N 0.193 119.050 118.700 0.261 0.000 2.479 44 N HA 0.245 5.189 4.740 0.043 -0.178 0.285 44 N C 1.596 177.296 175.510 0.316 0.000 1.075 44 N CA -0.037 53.105 53.050 0.154 0.000 0.967 44 N CB 1.164 39.688 38.487 0.061 0.000 1.137 44 N HN 0.758 9.743 8.380 0.203 -0.483 0.472 45 I N 5.250 125.931 120.570 0.185 0.000 2.530 45 I HA -0.310 4.485 4.170 1.041 0.000 0.257 45 I C 0.470 176.799 176.117 0.353 0.000 1.179 45 I CA 2.894 64.484 61.300 0.484 0.000 1.440 45 I CB 0.205 38.330 38.000 0.208 0.000 1.087 45 I HN 0.084 8.109 8.210 -0.131 0.106 0.440 46 V N -1.156 118.813 119.914 0.090 0.000 2.970 46 V HA -0.360 3.719 4.120 -0.068 0.000 0.260 46 V C 1.323 177.407 176.094 -0.017 0.000 1.100 46 V CA 2.443 64.730 62.300 -0.022 0.000 1.122 46 V CB 0.031 31.799 31.823 -0.093 0.000 0.721 46 V HN -0.056 8.120 8.190 0.046 0.041 0.483 47 E N 0.779 120.958 120.200 -0.035 0.000 2.216 47 E HA -0.174 4.049 4.350 -0.212 0.000 0.192 47 E C 0.705 177.038 176.600 -0.446 0.000 0.988 47 E CA 2.432 58.655 56.400 -0.295 0.000 0.834 47 E CB 0.318 29.717 29.700 -0.500 0.000 0.772 47 E HN -0.164 8.067 8.360 0.075 0.174 0.479 48 F N -3.096 116.856 119.950 0.003 0.000 2.647 48 F HA 0.183 4.649 4.527 -0.101 0.000 0.300 48 F C -1.497 174.166 175.800 -0.229 0.000 1.106 48 F CA -1.171 56.720 58.000 -0.182 0.000 1.313 48 F CB 0.045 38.810 39.000 -0.391 0.000 1.007 48 F HN -0.686 7.633 8.300 0.252 0.132 0.536 49 C N -0.380 119.025 119.300 0.175 0.000 2.391 49 C HA 0.108 4.847 4.460 0.466 0.000 0.339 49 C C -1.081 174.038 174.990 0.215 0.000 1.205 49 C CA -1.932 57.249 59.018 0.272 0.000 1.937 49 C CB 2.356 30.133 27.740 0.062 0.000 2.341 49 C HN -0.772 7.336 8.230 0.110 0.188 0.516 50 H N 7.120 126.198 119.070 0.012 0.000 3.157 50 H HA -0.041 3.692 4.556 -1.373 0.000 0.299 50 H C -0.556 174.532 175.328 -0.400 0.000 0.961 50 H CA 0.408 56.110 56.048 -0.577 0.000 1.428 50 H CB 1.308 30.756 29.762 -0.523 0.000 1.459 50 H HN -0.117 8.432 8.280 0.448 0.000 0.566 51 P HA -0.299 4.131 4.420 -0.255 -0.162 0.217 51 P C 0.958 178.012 177.300 -0.410 0.000 1.158 51 P CA 2.878 65.735 63.100 -0.406 0.000 0.887 51 P CB 0.195 31.665 31.700 -0.383 0.000 0.792 52 E N -6.293 113.535 120.200 -0.619 0.000 2.418 52 E HA -0.143 4.035 4.350 -0.287 0.000 0.197 52 E C 0.269 176.722 176.600 -0.245 0.000 1.026 52 E CA 1.900 58.059 56.400 -0.401 0.000 0.862 52 E CB -0.894 28.548 29.700 -0.429 0.000 0.799 52 E HN 0.212 7.931 8.360 -1.055 0.008 0.518 53 D N -2.860 117.401 120.400 -0.233 0.000 2.469 53 D HA 0.265 4.850 4.640 -0.093 0.000 0.215 53 D C 0.982 177.149 176.300 -0.222 0.000 1.154 53 D CA 0.310 54.233 54.000 -0.129 0.000 0.832 53 D CB 0.863 41.669 40.800 0.010 0.000 1.008 53 D HN 0.049 8.025 8.370 -0.330 0.196 0.506 54 Q N 0.304 119.968 119.800 -0.226 0.000 2.084 54 Q HA -0.338 3.825 4.340 -0.296 0.000 0.202 54 Q C 2.000 177.865 176.000 -0.224 0.000 0.978 54 Q CA 3.739 59.399 55.803 -0.237 0.000 0.844 54 Q CB -0.268 28.361 28.738 -0.182 0.000 0.898 54 Q HN -0.429 7.537 8.270 -0.226 0.168 0.426 55 Q N -0.960 118.740 119.800 -0.168 0.000 2.119 55 Q HA -0.231 4.034 4.340 -0.124 0.000 0.201 55 Q C 1.726 177.648 176.000 -0.131 0.000 0.972 55 Q CA 2.832 58.557 55.803 -0.129 0.000 0.847 55 Q CB -0.908 27.775 28.738 -0.093 0.000 0.903 55 Q HN 0.121 8.296 8.270 -0.159 0.000 0.433 56 L N -0.708 120.434 121.223 -0.135 0.000 2.042 56 L HA -0.258 4.048 4.340 -0.058 0.000 0.210 56 L C 1.396 178.162 176.870 -0.174 0.000 1.076 56 L CA 3.014 57.792 54.840 -0.104 0.000 0.749 56 L CB -0.499 41.528 42.059 -0.054 0.000 0.893 56 L HN -0.343 7.723 8.230 -0.138 0.081 0.432 57 L N -1.186 119.830 121.223 -0.347 0.000 2.027 57 L HA -0.501 3.548 4.340 -0.485 0.000 0.206 57 L C 1.733 178.314 176.870 -0.482 0.000 1.074 57 L CA 3.340 57.850 54.840 -0.549 0.000 0.745 57 L CB -0.350 41.208 42.059 -0.836 0.000 0.898 57 L HN 0.028 8.035 8.230 -0.364 0.004 0.433 58 R N -0.779 119.519 120.500 -0.336 0.000 2.083 58 R HA -0.494 3.737 4.340 -0.183 0.000 0.237 58 R C 1.857 178.136 176.300 -0.035 0.000 1.137 58 R CA 3.811 59.809 56.100 -0.170 0.000 0.951 58 R CB -0.304 29.927 30.300 -0.115 0.000 0.851 58 R HN -0.080 8.002 8.270 -0.314 0.000 0.434 59 D N -1.964 118.408 120.400 -0.047 0.000 2.104 59 D HA -0.236 4.413 4.640 0.015 0.000 0.194 59 D C 2.265 178.594 176.300 0.049 0.000 0.994 59 D CA 3.365 57.367 54.000 0.003 0.000 0.830 59 D CB -0.190 40.605 40.800 -0.010 0.000 0.959 59 D HN 0.337 8.540 8.370 -0.088 0.114 0.452 60 S N 0.766 116.494 115.700 0.046 0.000 2.382 60 S HA -0.252 4.277 4.470 0.098 0.000 0.228 60 S C 2.187 176.942 174.600 0.258 0.000 1.027 60 S CA 3.657 61.929 58.200 0.120 0.000 0.991 60 S CB -0.085 63.181 63.200 0.111 0.000 0.823 60 S HN -0.438 7.863 8.310 -0.016 0.000 0.469 61 F N 1.282 121.236 119.950 0.006 0.000 2.234 61 F HA -0.332 4.226 4.527 0.052 0.000 0.299 61 F C 2.143 177.954 175.800 0.018 0.000 1.087 61 F CA 1.905 59.919 58.000 0.024 0.000 1.340 61 F CB -0.669 38.334 39.000 0.005 0.000 1.031 61 F HN 0.029 8.363 8.300 0.224 0.100 0.500 62 Q N -2.645 117.271 119.800 0.193 0.000 2.172 62 Q HA -0.251 4.138 4.340 0.082 0.000 0.200 62 Q C 2.760 178.795 176.000 0.058 0.000 0.964 62 Q CA 2.345 58.205 55.803 0.095 0.000 0.855 62 Q CB -0.730 28.049 28.738 0.067 0.000 0.918 62 Q HN -0.222 8.054 8.270 0.191 0.109 0.444 63 Q N -0.112 119.728 119.800 0.067 0.000 2.079 63 Q HA -0.326 4.027 4.340 0.022 0.000 0.200 63 Q C 2.494 178.500 176.000 0.011 0.000 0.974 63 Q CA 3.369 59.194 55.803 0.037 0.000 0.840 63 Q CB 0.015 28.781 28.738 0.046 0.000 0.898 63 Q HN -0.311 7.898 8.270 0.097 0.120 0.430 64 V N 0.016 119.943 119.914 0.022 0.000 2.594 64 V HA -0.377 3.704 4.120 -0.066 0.000 0.253 64 V C 1.367 177.418 176.094 -0.071 0.000 1.069 64 V CA 3.023 65.300 62.300 -0.039 0.000 1.082 64 V CB -0.126 31.678 31.823 -0.033 0.000 0.680 64 V HN -0.272 7.962 8.190 0.073 0.000 0.469 65 V N -0.177 119.714 119.914 -0.038 0.000 2.548 65 V HA -0.410 3.674 4.120 -0.060 0.000 0.249 65 V C 0.813 176.883 176.094 -0.040 0.000 1.055 65 V CA 3.474 65.750 62.300 -0.041 0.000 1.065 65 V CB -0.247 31.567 31.823 -0.016 0.000 0.681 65 V HN -0.620 7.440 8.190 -0.006 0.127 0.462 66 K N -2.419 117.963 120.400 -0.031 0.000 2.228 66 K HA -0.186 4.119 4.320 -0.026 0.000 0.202 66 K C 1.130 177.700 176.600 -0.049 0.000 1.051 66 K CA 2.071 58.340 56.287 -0.030 0.000 0.960 66 K CB 0.252 32.742 32.500 -0.016 0.000 0.743 66 K HN -0.665 7.440 8.250 -0.020 0.134 0.458 67 L N -2.403 118.778 121.223 -0.071 0.000 2.044 67 L HA -0.167 4.125 4.340 -0.081 0.000 0.205 67 L C 0.217 177.010 176.870 -0.129 0.000 1.075 67 L CA 1.191 55.969 54.840 -0.103 0.000 0.747 67 L CB 0.456 42.433 42.059 -0.136 0.000 0.903 67 L HN -0.537 7.522 8.230 -0.067 0.132 0.435 68 K N -2.947 117.365 120.400 -0.146 0.000 5.393 68 K HA -0.342 3.895 4.320 -0.139 0.000 0.381 68 K C -0.398 176.082 176.600 -0.201 0.000 1.015 68 K CA 0.641 56.842 56.287 -0.143 0.000 1.190 68 K CB -2.057 30.392 32.500 -0.085 0.000 1.752 68 K HN -0.283 7.884 8.250 -0.138 0.000 0.409 69 G N -1.454 107.139 108.800 -0.345 0.000 2.145 69 G HA2 -0.420 3.454 3.960 -0.403 0.000 0.176 69 G HA3 -0.420 3.412 3.960 -0.214 0.000 0.176 69 G C -1.185 173.254 174.900 -0.768 0.000 1.013 69 G CA -0.173 44.666 45.100 -0.435 0.000 0.689 69 G HN -0.002 8.057 8.290 -0.385 0.000 0.506 70 Q N -1.073 118.123 119.800 -1.007 0.000 2.416 70 Q HA 0.314 4.225 4.340 -0.714 0.000 0.281 70 Q C -1.761 173.748 176.000 -0.819 0.000 1.067 70 Q CA -1.930 53.399 55.803 -0.789 0.000 0.809 70 Q CB 4.168 32.713 28.738 -0.322 0.000 1.418 70 Q HN -0.613 7.140 8.270 -0.863 0.000 0.411 71 V N 3.711 123.426 119.914 -0.331 0.000 2.427 71 V HA 0.741 5.090 4.120 -0.049 -0.259 0.286 71 V C -1.581 174.522 176.094 0.015 0.000 1.034 71 V CA -2.449 59.847 62.300 -0.007 0.000 0.893 71 V CB 1.546 33.556 31.823 0.312 0.000 0.982 71 V HN 0.210 8.305 8.190 -0.159 0.000 0.452 72 L N 8.527 129.781 121.223 0.052 0.000 2.356 72 L HA 0.505 4.880 4.340 0.058 0.000 0.277 72 L C -2.006 174.942 176.870 0.129 0.000 0.996 72 L CA -0.801 54.085 54.840 0.077 0.000 0.822 72 L CB 3.953 46.057 42.059 0.075 0.000 1.256 72 L HN 1.018 9.181 8.230 0.071 0.110 0.413 73 S N 6.985 122.755 115.700 0.118 0.000 2.422 73 S HA 0.338 5.094 4.470 0.154 -0.193 0.308 73 S C -1.659 173.035 174.600 0.156 0.000 1.097 73 S CA -0.449 57.832 58.200 0.134 0.000 1.099 73 S CB 0.777 64.037 63.200 0.100 0.000 0.976 73 S HN 0.356 8.722 8.310 0.094 0.000 0.471 74 V N 6.889 126.931 119.914 0.214 0.000 2.435 74 V HA 0.289 4.537 4.120 0.213 0.000 0.290 74 V C -2.439 173.860 176.094 0.341 0.000 1.030 74 V CA -1.947 60.513 62.300 0.265 0.000 0.881 74 V CB 2.880 34.865 31.823 0.270 0.000 0.983 74 V HN 0.805 9.032 8.190 0.236 0.105 0.445 75 M N 8.478 128.277 119.600 0.331 0.000 2.149 75 M HA 0.426 5.216 4.480 0.212 -0.183 0.342 75 M C -1.120 175.496 176.300 0.527 0.000 1.068 75 M CA -0.660 54.847 55.300 0.345 0.000 0.991 75 M CB 0.863 33.641 32.600 0.297 0.000 1.596 75 M HN 0.304 8.767 8.290 0.288 0.000 0.439 76 F N 1.548 121.645 119.950 0.245 0.000 3.016 76 F HA 0.551 5.011 4.527 -0.112 0.000 0.324 76 F C -3.039 172.593 175.800 -0.280 0.000 1.196 76 F CA -2.269 55.712 58.000 -0.032 0.000 0.929 76 F CB 1.813 40.820 39.000 0.012 0.000 1.440 76 F HN 0.742 8.931 8.300 -0.184 0.000 0.505 77 R N -0.108 120.218 120.500 -0.290 0.000 2.239 77 R HA 0.559 4.767 4.340 -0.474 -0.153 0.332 77 R C -1.579 174.878 176.300 0.261 0.000 0.988 77 R CA -1.070 54.807 56.100 -0.371 0.000 0.859 77 R CB 1.313 31.128 30.300 -0.807 0.000 1.148 77 R HN 0.363 8.636 8.270 0.005 0.000 0.482 78 F N 5.284 125.260 119.950 0.044 0.000 2.377 78 F HA 0.225 5.124 4.527 0.619 0.000 0.328 78 F C -1.397 174.606 175.800 0.338 0.000 1.094 78 F CA -0.556 57.638 58.000 0.325 0.000 1.093 78 F CB 3.495 42.583 39.000 0.147 0.000 1.214 78 F HN 0.634 8.982 8.300 0.080 0.000 0.518 79 R N 5.691 126.080 120.500 -0.185 0.000 2.297 79 R HA 0.740 5.165 4.340 -0.385 -0.316 0.308 79 R C -0.438 175.794 176.300 -0.113 0.000 1.029 79 R CA -0.898 55.034 56.100 -0.281 0.000 0.929 79 R CB 1.923 32.003 30.300 -0.368 0.000 1.046 79 R HN 0.149 7.979 8.270 -0.733 0.000 0.461 80 S N 4.121 119.697 115.700 -0.206 0.000 2.666 80 S HA 0.153 4.497 4.470 -0.210 0.000 0.279 80 S C 0.568 174.730 174.600 -0.729 0.000 1.149 80 S CA -0.887 57.122 58.200 -0.317 0.000 1.020 80 S CB 1.953 65.025 63.200 -0.214 0.000 1.127 80 S HN 0.226 8.359 8.310 -0.294 0.000 0.537 81 K N 0.139 120.029 120.400 -0.850 0.000 2.362 81 K HA -0.169 3.420 4.320 -1.218 0.000 0.200 81 K C 0.666 177.037 176.600 -0.380 0.000 1.046 81 K CA 1.196 57.007 56.287 -0.794 0.000 0.952 81 K CB -0.243 31.941 32.500 -0.527 0.000 0.753 81 K HN 0.508 8.282 8.250 -0.629 0.099 0.466 82 N N -1.951 116.561 118.700 -0.313 0.000 2.336 82 N HA 0.010 4.646 4.740 -0.173 0.000 0.189 82 N C -0.821 174.547 175.510 -0.236 0.000 1.113 82 N CA -0.158 52.763 53.050 -0.215 0.000 0.858 82 N CB -0.133 38.250 38.487 -0.174 0.000 0.970 82 N HN -0.693 7.429 8.380 -0.340 0.054 0.471 83 Q N -5.914 113.706 119.800 -0.301 0.000 2.489 83 Q HA -0.414 3.752 4.340 -0.391 -0.060 0.259 83 Q C -1.339 174.292 176.000 -0.616 0.000 0.934 83 Q CA 1.592 57.165 55.803 -0.384 0.000 1.131 83 Q CB -2.275 26.316 28.738 -0.246 0.000 1.472 83 Q HN -0.043 7.816 8.270 -0.333 0.211 0.560 84 E N -3.528 116.358 120.200 -0.523 0.000 2.254 84 E HA 0.136 4.132 4.350 -0.590 0.000 0.261 84 E C -1.502 174.730 176.600 -0.613 0.000 1.051 84 E CA -1.496 54.593 56.400 -0.518 0.000 0.902 84 E CB 2.059 31.623 29.700 -0.228 0.000 1.168 84 E HN -0.679 7.408 8.360 -0.394 0.037 0.423 85 W N -0.972 120.280 121.300 -0.079 0.000 2.278 85 W HA 0.438 5.212 4.660 -0.124 -0.189 0.317 85 W C -0.326 176.089 176.519 -0.173 0.000 1.030 85 W CA -1.734 55.514 57.345 -0.163 0.000 1.334 85 W CB 0.716 29.990 29.460 -0.311 0.000 1.215 85 W HN 0.128 8.235 8.180 -0.121 0.000 0.405 86 L N -1.968 119.297 121.223 0.070 0.000 2.334 86 L HA 0.649 5.034 4.340 0.075 0.000 0.276 86 L C -0.775 176.090 176.870 -0.007 0.000 1.014 86 L CA -1.898 52.974 54.840 0.054 0.000 0.815 86 L CB 2.682 44.790 42.059 0.082 0.000 1.268 86 L HN 0.461 8.760 8.230 0.116 0.000 0.428 87 W N 1.996 123.308 121.300 0.019 0.000 2.529 87 W HA 0.124 4.956 4.660 -0.045 -0.199 0.319 87 W C -0.678 175.794 176.519 -0.078 0.000 1.362 87 W CA 0.475 57.802 57.345 -0.030 0.000 1.348 87 W CB 0.128 29.579 29.460 -0.015 0.000 1.403 87 W HN 0.360 8.734 8.180 0.322 0.000 0.519 88 M N 4.814 124.408 119.600 -0.009 0.000 2.464 88 M HA 0.471 5.042 4.480 -0.005 -0.094 0.308 88 M C -2.474 173.705 176.300 -0.202 0.000 1.127 88 M CA -0.997 54.232 55.300 -0.118 0.000 0.913 88 M CB 5.265 37.740 32.600 -0.207 0.000 1.689 88 M HN 1.071 9.253 8.290 -0.181 0.000 0.445 89 R N 5.732 126.186 120.500 -0.076 0.000 2.239 89 R HA 0.714 5.269 4.340 0.022 -0.201 0.332 89 R C -0.984 175.311 176.300 -0.008 0.000 0.988 89 R CA -1.598 54.498 56.100 -0.006 0.000 0.859 89 R CB 1.981 32.309 30.300 0.047 0.000 1.148 89 R HN 0.980 9.115 8.270 -0.044 0.109 0.482 90 T N 11.075 125.665 114.554 0.060 0.000 2.727 90 T HA 0.342 4.905 4.350 0.004 -0.211 0.298 90 T C -0.541 174.266 174.700 0.178 0.000 0.942 90 T CA 0.442 62.609 62.100 0.113 0.000 0.997 90 T CB 0.287 69.311 68.868 0.261 0.000 0.917 90 T HN 0.869 9.183 8.240 0.122 0.000 0.487 91 S N 10.146 125.922 115.700 0.126 0.000 2.404 91 S HA 0.460 5.157 4.470 0.165 -0.128 0.309 91 S C -0.642 174.073 174.600 0.193 0.000 1.076 91 S CA 0.052 58.342 58.200 0.150 0.000 1.095 91 S CB 0.413 63.680 63.200 0.110 0.000 0.972 91 S HN 1.033 9.261 8.310 0.065 0.122 0.484 92 S N 7.874 123.711 115.700 0.228 0.000 2.489 92 S HA 0.413 5.205 4.470 0.244 -0.176 0.291 92 S C -1.668 173.047 174.600 0.192 0.000 1.151 92 S CA -0.269 58.066 58.200 0.226 0.000 1.082 92 S CB 1.657 64.994 63.200 0.228 0.000 1.019 92 S HN 0.913 9.262 8.310 0.223 0.095 0.492 93 F N 5.377 125.356 119.950 0.050 0.000 2.518 93 F HA 0.602 5.345 4.527 -0.001 -0.216 0.323 93 F C -1.237 174.583 175.800 0.033 0.000 1.129 93 F CA -1.956 56.060 58.000 0.027 0.000 0.920 93 F CB 4.563 43.583 39.000 0.032 0.000 1.160 93 F HN -0.270 8.201 8.300 0.285 0.000 0.440 94 T N 7.649 122.120 114.554 -0.138 0.000 2.727 94 T HA 0.082 4.444 4.350 0.020 0.000 0.295 94 T C -0.676 174.086 174.700 0.104 0.000 0.915 94 T CA -0.435 61.643 62.100 -0.036 0.000 1.066 94 T CB -0.351 68.423 68.868 -0.157 0.000 0.891 94 T HN 0.087 8.000 8.240 -0.544 0.000 0.516 95 F N 6.950 126.831 119.950 -0.115 0.000 2.462 95 F HA -0.004 4.539 4.527 0.027 0.000 0.360 95 F C -0.866 174.863 175.800 -0.117 0.000 1.134 95 F CA 0.333 58.242 58.000 -0.151 0.000 1.148 95 F CB -0.234 38.442 39.000 -0.541 0.000 1.147 95 F HN 0.230 8.702 8.300 0.286 0.000 0.550 96 Q N 3.976 123.780 119.800 0.007 0.000 2.278 96 Q HA 0.185 4.710 4.340 0.012 -0.178 0.257 96 Q C -0.167 175.835 176.000 0.002 0.000 0.928 96 Q CA -1.406 54.396 55.803 -0.003 0.000 0.932 96 Q CB 1.569 30.286 28.738 -0.034 0.000 1.221 96 Q HN -0.092 8.155 8.270 -0.039 0.000 0.434 97 N N 6.221 124.940 118.700 0.031 0.000 2.440 97 N HA -0.061 4.704 4.740 0.042 0.000 0.265 97 N C -0.499 175.008 175.510 -0.006 0.000 1.239 97 N CA -0.466 52.610 53.050 0.042 0.000 0.909 97 N CB 1.105 39.652 38.487 0.099 0.000 1.066 97 N HN 0.382 8.676 8.380 0.040 0.110 0.474 98 P HA -0.094 4.260 4.420 -0.110 0.000 0.225 98 P C -0.396 176.809 177.300 -0.157 0.000 1.148 98 P CA 1.352 64.349 63.100 -0.172 0.000 0.779 98 P CB 0.216 31.739 31.700 -0.294 0.000 0.780 99 Y N -0.965 119.342 120.300 0.012 0.000 2.170 99 Y HA -0.142 4.413 4.550 0.008 0.000 0.280 99 Y C 0.295 176.199 175.900 0.007 0.000 1.097 99 Y CA 1.945 60.051 58.100 0.010 0.000 1.087 99 Y CB 0.379 38.848 38.460 0.014 0.000 1.016 99 Y HN -0.685 7.741 8.280 -0.024 -0.161 0.485 100 S N -2.441 113.380 115.700 0.201 0.000 2.600 100 S HA 0.064 4.586 4.470 0.086 0.000 0.300 100 S C -1.907 172.734 174.600 0.069 0.000 1.087 100 S CA -0.832 57.430 58.200 0.104 0.000 0.965 100 S CB 2.678 65.927 63.200 0.083 0.000 1.089 100 S HN -0.679 7.781 8.310 0.249 0.000 0.496 101 D N 1.211 121.636 120.400 0.042 0.000 2.426 101 D HA -0.258 4.567 4.640 0.019 -0.174 0.261 101 D C -0.720 175.597 176.300 0.029 0.000 1.245 101 D CA 1.338 55.353 54.000 0.025 0.000 0.917 101 D CB 0.184 40.992 40.800 0.013 0.000 1.123 101 D HN 0.004 8.397 8.370 0.038 0.000 0.508 102 E N 5.329 125.547 120.200 0.030 0.000 2.597 102 E HA 0.173 4.539 4.350 0.027 0.000 0.310 102 E C -2.363 174.257 176.600 0.034 0.000 0.970 102 E CA -0.746 55.675 56.400 0.035 0.000 0.819 102 E CB 3.954 33.686 29.700 0.052 0.000 1.267 102 E HN 0.426 9.167 8.360 0.025 -0.366 0.411 103 I N 7.573 128.158 120.570 0.025 0.000 2.301 103 I HA 0.315 4.723 4.170 0.023 -0.224 0.292 103 I C 0.472 176.614 176.117 0.042 0.000 1.046 103 I CA -0.102 61.211 61.300 0.021 0.000 1.282 103 I CB -0.034 37.964 38.000 -0.004 0.000 1.409 103 I HN 0.490 8.713 8.210 0.021 0.000 0.484 104 E N 7.998 128.234 120.200 0.061 0.000 2.008 104 E HA -0.186 4.237 4.350 0.121 0.000 0.191 104 E C -0.336 176.368 176.600 0.173 0.000 0.986 104 E CA 2.390 58.867 56.400 0.128 0.000 0.807 104 E CB 1.042 30.860 29.700 0.197 0.000 0.766 104 E HN 0.289 8.682 8.360 0.055 0.000 0.450 105 Y N -9.161 111.114 120.300 -0.043 0.000 2.670 105 Y HA 0.266 4.735 4.550 -0.136 0.000 0.334 105 Y C -3.002 172.782 175.900 -0.194 0.000 1.185 105 Y CA -1.634 56.371 58.100 -0.158 0.000 1.053 105 Y CB 1.403 39.730 38.460 -0.222 0.000 1.298 105 Y HN -0.894 7.249 8.280 -0.228 0.000 0.459 106 I N -0.279 120.132 120.570 -0.264 0.000 2.465 106 I HA 0.728 4.993 4.170 -0.157 -0.189 0.291 106 I C -0.210 175.560 176.117 -0.578 0.000 1.014 106 I CA -1.921 59.133 61.300 -0.410 0.000 1.093 106 I CB 3.057 40.747 38.000 -0.516 0.000 1.267 106 I HN 0.753 8.703 8.210 -0.256 0.106 0.431 107 I N 0.599 121.077 120.570 -0.154 0.000 3.468 107 I HA 0.895 5.317 4.170 -0.016 -0.262 0.299 107 I C -0.640 175.568 176.117 0.152 0.000 1.141 107 I CA -1.967 59.337 61.300 0.007 0.000 0.950 107 I CB 2.068 40.151 38.000 0.140 0.000 1.522 107 I HN 0.033 8.278 8.210 0.059 0.000 0.699 108 C N -3.242 116.179 119.300 0.202 0.000 3.102 108 C HA 0.357 5.125 4.460 0.246 -0.161 0.363 108 C C -0.389 174.591 174.990 -0.016 0.000 1.048 108 C CA -1.598 57.546 59.018 0.211 0.000 1.330 108 C CB 1.395 29.358 27.740 0.371 0.000 1.771 108 C HN -0.014 8.300 8.230 0.139 0.000 0.526 109 T N 8.388 122.940 114.554 -0.002 0.000 2.775 109 T HA -0.027 4.383 4.350 -0.159 -0.156 0.287 109 T C -0.396 174.210 174.700 -0.157 0.000 0.909 109 T CA 1.429 63.475 62.100 -0.090 0.000 1.081 109 T CB -0.432 68.432 68.868 -0.006 0.000 0.891 109 T HN 1.055 9.238 8.240 0.082 0.106 0.544 110 N N 9.664 128.137 118.700 -0.378 0.000 2.482 110 N HA 0.142 4.852 4.740 -0.241 -0.115 0.242 110 N C -1.645 173.763 175.510 -0.170 0.000 1.100 110 N CA 0.239 53.074 53.050 -0.359 0.000 0.946 110 N CB 0.652 38.722 38.487 -0.695 0.000 1.227 110 N HN 0.873 8.899 8.380 -0.590 0.000 0.508 111 T N 6.231 120.734 114.554 -0.086 0.000 2.743 111 T HA 0.191 4.534 4.350 -0.012 0.000 0.292 111 T C -0.935 173.759 174.700 -0.009 0.000 0.972 111 T CA -0.370 61.714 62.100 -0.026 0.000 0.967 111 T CB 0.695 69.559 68.868 -0.007 0.000 0.926 111 T HN 0.767 8.859 8.240 -0.081 0.099 0.459 112 N N 7.060 125.770 118.700 0.016 0.000 2.483 112 N HA -0.263 4.497 4.740 0.034 0.000 0.264 112 N C -0.501 175.034 175.510 0.041 0.000 1.197 112 N CA 1.372 54.444 53.050 0.036 0.000 0.927 112 N CB 0.467 38.984 38.487 0.049 0.000 1.065 112 N HN -0.380 8.016 8.380 0.026 0.000 0.461 113 V N 5.918 125.871 119.914 0.066 0.000 2.504 113 V HA -0.020 4.117 4.120 0.029 0.000 0.215 113 V C 0.089 176.207 176.094 0.040 0.000 1.123 113 V CA 1.683 64.014 62.300 0.051 0.000 1.143 113 V CB 0.397 32.259 31.823 0.064 0.000 0.743 113 V HN 0.599 8.846 8.190 0.094 0.000 0.494 114 K N 0.000 120.433 120.400 0.054 0.000 2.780 114 K HA 0.000 4.339 4.320 0.032 0.000 0.191 114 K CA 0.000 56.308 56.287 0.036 0.000 0.838 114 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 114 K HN 0.000 8.307 8.250 0.095 0.000 0.543