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 1a03_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASPLDQAIG LLIGIFHKYS GKEGDKHTLS KKELKELIQK ELTIGSKLQD DATA SEQUENCE AEIVKLMDDL DRNKDQEVNF QEYITFLGAL AMIYNEALKG 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 A N 0.240 123.063 122.820 0.006 0.000 2.121 2 A HA -0.018 4.306 4.320 0.007 0.000 0.218 2 A C 1.283 178.873 177.584 0.009 0.000 1.154 2 A CA 1.852 53.894 52.037 0.007 0.000 0.679 2 A CB -0.064 18.940 19.000 0.007 0.000 0.795 2 A HN 0.370 8.523 8.150 0.005 0.000 0.458 3 S N 0.032 115.737 115.700 0.009 0.000 2.381 3 S HA -0.365 4.111 4.470 0.011 0.000 0.230 3 S C -0.791 173.817 174.600 0.014 0.000 1.052 3 S CA 4.086 62.292 58.200 0.011 0.000 1.068 3 S CB -2.301 60.904 63.200 0.009 0.000 0.918 3 S HN 0.382 8.655 8.310 0.007 0.042 0.448 4 P HA -0.170 4.260 4.420 0.017 0.000 0.215 4 P C 1.107 178.418 177.300 0.019 0.000 1.153 4 P CA 2.561 65.671 63.100 0.016 0.000 0.853 4 P CB -0.326 31.382 31.700 0.013 0.000 0.788 5 L N -1.835 119.399 121.223 0.017 0.000 1.994 5 L HA -0.327 4.026 4.340 0.021 0.000 0.208 5 L C 1.673 178.559 176.870 0.025 0.000 1.071 5 L CA 2.898 57.750 54.840 0.020 0.000 0.745 5 L CB -1.012 41.056 42.059 0.015 0.000 0.892 5 L HN -0.337 7.902 8.230 0.014 0.000 0.431 6 D N -1.018 119.395 120.400 0.022 0.000 2.123 6 D HA -0.419 4.237 4.640 0.026 0.000 0.196 6 D C 2.098 178.415 176.300 0.029 0.000 0.992 6 D CA 3.731 57.745 54.000 0.023 0.000 0.833 6 D CB 0.040 40.850 40.800 0.016 0.000 0.954 6 D HN 0.123 8.396 8.370 0.017 0.108 0.455 7 Q N -0.418 119.398 119.800 0.028 0.000 2.061 7 Q HA -0.358 4.001 4.340 0.032 0.000 0.204 7 Q C 2.043 178.070 176.000 0.045 0.000 0.984 7 Q CA 3.172 58.994 55.803 0.033 0.000 0.846 7 Q CB -0.195 28.559 28.738 0.028 0.000 0.902 7 Q HN 0.299 8.403 8.270 0.023 0.180 0.421 8 A N 0.323 123.170 122.820 0.045 0.000 1.877 8 A HA -0.283 4.073 4.320 0.061 0.000 0.216 8 A C 2.272 179.900 177.584 0.074 0.000 1.186 8 A CA 3.123 55.193 52.037 0.056 0.000 0.620 8 A CB -0.875 18.152 19.000 0.045 0.000 0.822 8 A HN -0.094 7.991 8.150 0.037 0.087 0.443 9 I N -1.988 118.623 120.570 0.067 0.000 2.151 9 I HA -0.538 3.697 4.170 0.107 0.000 0.243 9 I C 2.121 178.292 176.117 0.090 0.000 1.080 9 I CA 2.340 63.690 61.300 0.084 0.000 1.339 9 I CB -1.521 36.517 38.000 0.063 0.000 1.039 9 I HN 0.463 8.704 8.210 0.052 0.000 0.409 10 G N -0.213 108.626 108.800 0.065 0.000 2.529 10 G HA2 -0.379 3.606 3.960 0.042 0.000 0.219 10 G HA3 -0.379 3.608 3.960 0.045 0.000 0.219 10 G C 1.665 176.618 174.900 0.088 0.000 1.177 10 G CA 2.297 47.431 45.100 0.057 0.000 0.773 10 G HN 0.399 8.545 8.290 0.053 0.176 0.573 11 L N 1.753 123.034 121.223 0.098 0.000 2.012 11 L HA -0.413 4.000 4.340 0.122 0.000 0.210 11 L C 1.888 178.867 176.870 0.180 0.000 1.073 11 L CA 2.624 57.538 54.840 0.125 0.000 0.748 11 L CB -0.288 41.835 42.059 0.108 0.000 0.891 11 L HN 0.092 8.371 8.230 0.082 0.000 0.431 12 L N -0.258 121.082 121.223 0.194 0.000 2.012 12 L HA -0.439 4.089 4.340 0.313 0.000 0.210 12 L C 2.083 179.156 176.870 0.338 0.000 1.073 12 L CA 3.329 58.338 54.840 0.282 0.000 0.748 12 L CB 0.083 42.302 42.059 0.267 0.000 0.891 12 L HN 0.177 8.500 8.230 0.155 0.000 0.431 13 I N -2.249 118.473 120.570 0.253 0.000 2.118 13 I HA -0.525 3.810 4.170 0.275 0.000 0.241 13 I C 2.137 178.463 176.117 0.348 0.000 1.070 13 I CA 3.181 64.621 61.300 0.234 0.000 1.327 13 I CB -1.671 36.379 38.000 0.082 0.000 1.034 13 I HN 0.592 8.917 8.210 0.192 0.000 0.405 14 G N 0.055 109.018 108.800 0.273 0.000 2.574 14 G HA2 -0.398 3.786 3.960 0.373 0.000 0.220 14 G HA3 -0.398 3.737 3.960 0.227 -0.039 0.220 14 G C 1.892 177.017 174.900 0.375 0.000 1.173 14 G CA 2.361 47.664 45.100 0.339 0.000 0.772 14 G HN 0.365 8.600 8.290 0.185 0.166 0.585 15 I N 1.510 122.261 120.570 0.303 0.000 2.110 15 I HA -0.299 3.982 4.170 0.185 0.000 0.236 15 I C 2.072 178.355 176.117 0.276 0.000 1.068 15 I CA 1.140 62.602 61.300 0.271 0.000 1.333 15 I CB -1.129 37.063 38.000 0.320 0.000 1.054 15 I HN 0.015 8.403 8.210 0.297 0.000 0.402 16 F N 1.404 121.470 119.950 0.193 0.000 2.091 16 F HA -0.507 4.038 4.527 0.030 0.000 0.299 16 F C 1.677 177.537 175.800 0.101 0.000 1.103 16 F CA 4.263 62.316 58.000 0.087 0.000 1.228 16 F CB -0.065 38.952 39.000 0.029 0.000 0.984 16 F HN 0.482 9.082 8.300 0.500 0.000 0.477 17 H N -2.067 117.037 119.070 0.057 0.000 2.456 17 H HA -0.372 4.128 4.556 -0.093 0.000 0.296 17 H C 1.983 177.224 175.328 -0.144 0.000 1.079 17 H CA 3.134 59.153 56.048 -0.049 0.000 1.322 17 H CB -0.571 29.206 29.762 0.024 0.000 1.388 17 H HN 0.509 9.091 8.280 0.503 0.000 0.538 18 K N -0.325 119.614 120.400 -0.769 0.000 2.063 18 K HA -0.341 3.560 4.320 -0.700 0.000 0.208 18 K C 2.562 178.785 176.600 -0.629 0.000 1.048 18 K CA 2.439 58.298 56.287 -0.713 0.000 0.928 18 K CB -1.056 31.047 32.500 -0.661 0.000 0.713 18 K HN -0.201 7.666 8.250 -0.584 0.032 0.442 19 Y N -0.369 119.692 120.300 -0.397 0.000 2.130 19 Y HA -0.259 4.122 4.550 -0.280 0.000 0.287 19 Y C 2.812 178.467 175.900 -0.408 0.000 1.124 19 Y CA 3.373 61.238 58.100 -0.393 0.000 1.118 19 Y CB -0.425 37.749 38.460 -0.476 0.000 0.994 19 Y HN -0.378 7.575 8.280 -0.354 0.115 0.497 20 S N -0.177 115.261 115.700 -0.436 0.000 2.400 20 S HA -0.318 4.226 4.470 -0.305 -0.257 0.232 20 S C 2.556 177.061 174.600 -0.159 0.000 1.025 20 S CA 3.059 61.054 58.200 -0.342 0.000 0.993 20 S CB -0.349 62.621 63.200 -0.384 0.000 0.808 20 S HN 0.364 8.184 8.310 -0.645 0.103 0.478 21 G N 0.227 108.939 108.800 -0.146 0.000 2.469 21 G HA2 -0.309 3.619 3.960 -0.053 0.000 0.220 21 G HA3 -0.309 3.590 3.960 -0.101 0.000 0.220 21 G C 0.445 175.285 174.900 -0.099 0.000 1.136 21 G CA 1.420 46.463 45.100 -0.095 0.000 0.759 21 G HN 0.204 8.257 8.290 -0.189 0.124 0.562 22 K N 2.334 122.659 120.400 -0.124 0.000 2.449 22 K HA -0.104 4.166 4.320 -0.084 0.000 0.237 22 K C -1.103 175.455 176.600 -0.071 0.000 1.265 22 K CA -0.423 55.806 56.287 -0.096 0.000 1.193 22 K CB -1.811 30.625 32.500 -0.107 0.000 1.515 22 K HN -0.212 7.797 8.250 -0.163 0.144 0.259 23 E N -5.426 114.737 120.200 -0.061 0.000 3.070 23 E HA -0.407 3.915 4.350 -0.046 0.000 0.285 23 E C 0.201 176.775 176.600 -0.043 0.000 0.972 23 E CA 0.828 57.200 56.400 -0.047 0.000 0.915 23 E CB -2.016 27.663 29.700 -0.036 0.000 1.466 23 E HN 0.465 8.709 8.360 -0.064 0.077 0.432 24 G N -0.164 108.603 108.800 -0.055 0.000 3.353 24 G HA2 -0.017 3.947 3.960 -0.011 0.000 0.247 24 G HA3 -0.017 4.098 3.960 -0.056 -0.188 0.247 24 G C -1.544 173.337 174.900 -0.032 0.000 1.025 24 G CA -0.823 44.257 45.100 -0.034 0.000 1.863 24 G HN 0.225 8.340 8.290 -0.075 0.129 0.635 25 D N 1.672 122.043 120.400 -0.048 0.000 2.400 25 D HA -0.185 4.378 4.640 -0.128 0.000 0.238 25 D C 0.362 176.601 176.300 -0.101 0.000 1.157 25 D CA 0.994 54.941 54.000 -0.088 0.000 0.889 25 D CB 1.377 42.140 40.800 -0.061 0.000 1.199 25 D HN -0.295 7.963 8.370 -0.036 0.090 0.436 26 K N -0.480 119.788 120.400 -0.220 0.000 3.281 26 K HA -0.423 3.718 4.320 -0.299 0.000 0.295 26 K C -1.197 175.309 176.600 -0.156 0.000 1.233 26 K CA 1.343 57.508 56.287 -0.203 0.000 0.866 26 K CB -2.048 30.445 32.500 -0.011 0.000 1.265 26 K HN 0.561 8.650 8.250 -0.267 0.000 0.482 27 H N -7.257 111.872 119.070 0.098 0.000 2.929 27 H HA -0.309 4.354 4.556 0.178 0.000 0.341 27 H C -0.921 174.579 175.328 0.288 0.000 1.258 27 H CA 0.603 56.743 56.048 0.153 0.000 1.185 27 H CB -2.905 26.878 29.762 0.034 0.000 1.553 27 H HN -0.360 7.623 8.280 -0.408 0.053 0.438 28 T N -4.839 109.900 114.554 0.308 0.000 2.864 28 T HA 0.605 5.340 4.350 0.409 -0.140 0.289 28 T C -2.544 172.312 174.700 0.260 0.000 1.082 28 T CA -2.039 60.245 62.100 0.305 0.000 1.009 28 T CB 4.130 73.093 68.868 0.159 0.000 1.234 28 T HN 0.256 8.491 8.240 0.178 0.112 0.526 29 L N 2.269 123.616 121.223 0.206 0.000 2.388 29 L HA 0.530 5.169 4.340 -0.048 -0.327 0.267 29 L C -2.169 174.725 176.870 0.039 0.000 0.995 29 L CA -1.488 53.397 54.840 0.074 0.000 0.864 29 L CB 2.555 44.710 42.059 0.159 0.000 1.216 29 L HN 0.789 9.045 8.230 0.213 0.102 0.430 30 S N 6.041 121.744 115.700 0.005 0.000 2.693 30 S HA 0.484 5.085 4.470 0.017 -0.121 0.276 30 S C 0.950 175.548 174.600 -0.004 0.000 1.192 30 S CA -1.004 57.199 58.200 0.005 0.000 0.994 30 S CB 2.658 65.856 63.200 -0.003 0.000 1.012 30 S HN 0.683 9.386 8.310 -0.016 -0.402 0.550 31 K N 1.836 122.234 120.400 -0.004 0.000 2.059 31 K HA -0.401 3.992 4.320 -0.012 -0.081 0.212 31 K C 2.371 178.966 176.600 -0.008 0.000 1.050 31 K CA 3.464 59.746 56.287 -0.008 0.000 0.927 31 K CB -0.664 31.832 32.500 -0.006 0.000 0.714 31 K HN 0.533 8.684 8.250 0.000 0.099 0.447 32 K N -1.573 118.823 120.400 -0.007 0.000 2.001 32 K HA -0.379 3.938 4.320 -0.005 0.000 0.214 32 K C 2.025 178.631 176.600 0.010 0.000 1.050 32 K CA 3.804 60.089 56.287 -0.004 0.000 0.934 32 K CB -0.390 32.103 32.500 -0.012 0.000 0.718 32 K HN 0.288 8.524 8.250 -0.008 0.009 0.443 33 E N -0.746 119.464 120.200 0.017 0.000 2.085 33 E HA -0.335 4.096 4.350 0.135 0.000 0.194 33 E C 2.610 179.231 176.600 0.035 0.000 0.994 33 E CA 2.851 59.295 56.400 0.074 0.000 0.801 33 E CB -0.169 29.558 29.700 0.046 0.000 0.743 33 E HN -0.744 7.540 8.360 0.000 0.076 0.453 34 L N -1.307 119.902 121.223 -0.025 0.000 1.970 34 L HA -0.477 3.800 4.340 -0.105 0.000 0.212 34 L C 1.844 178.696 176.870 -0.029 0.000 1.071 34 L CA 3.244 58.050 54.840 -0.056 0.000 0.751 34 L CB -0.520 41.507 42.059 -0.053 0.000 0.889 34 L HN 0.430 8.648 8.230 -0.020 0.000 0.432 35 K N -2.021 118.372 120.400 -0.010 0.000 2.103 35 K HA -0.409 3.904 4.320 -0.011 0.000 0.207 35 K C 2.391 179.000 176.600 0.015 0.000 1.048 35 K CA 3.198 59.483 56.287 -0.003 0.000 0.930 35 K CB -0.654 31.843 32.500 -0.003 0.000 0.716 35 K HN 0.331 8.576 8.250 -0.009 0.000 0.444 36 E N 0.205 120.429 120.200 0.040 0.000 2.038 36 E HA -0.328 4.050 4.350 0.046 0.000 0.195 36 E C 2.343 179.011 176.600 0.113 0.000 1.000 36 E CA 2.575 59.020 56.400 0.075 0.000 0.803 36 E CB -0.460 29.296 29.700 0.093 0.000 0.750 36 E HN -0.214 8.165 8.360 0.038 0.004 0.448 37 L N 1.453 122.749 121.223 0.123 0.000 1.990 37 L HA -0.312 4.125 4.340 0.160 0.000 0.213 37 L C 1.999 178.874 176.870 0.007 0.000 1.072 37 L CA 3.015 57.875 54.840 0.033 0.000 0.755 37 L CB -0.293 41.617 42.059 -0.248 0.000 0.889 37 L HN 0.301 8.483 8.230 0.102 0.109 0.432 38 I N -1.214 119.346 120.570 -0.017 0.000 2.118 38 I HA -0.532 3.777 4.170 -0.021 -0.152 0.241 38 I C 2.712 178.834 176.117 0.008 0.000 1.070 38 I CA 3.693 64.985 61.300 -0.013 0.000 1.327 38 I CB -1.297 36.689 38.000 -0.022 0.000 1.034 38 I HN 0.456 8.542 8.210 -0.029 0.107 0.405 39 Q N 0.054 119.864 119.800 0.017 0.000 2.045 39 Q HA -0.372 3.977 4.340 0.014 0.000 0.206 39 Q C 2.355 178.373 176.000 0.030 0.000 0.991 39 Q CA 3.224 59.039 55.803 0.020 0.000 0.851 39 Q CB -0.212 28.537 28.738 0.020 0.000 0.911 39 Q HN 0.078 8.359 8.270 0.017 0.000 0.418 40 K N -2.247 118.182 120.400 0.048 0.000 2.057 40 K HA -0.267 4.080 4.320 0.045 0.000 0.207 40 K C 1.579 178.210 176.600 0.051 0.000 1.049 40 K CA 2.311 58.632 56.287 0.058 0.000 0.931 40 K CB -0.175 32.383 32.500 0.097 0.000 0.714 40 K HN 0.031 8.317 8.250 0.060 0.000 0.440 41 E N -2.779 117.448 120.200 0.046 0.000 2.110 41 E HA -0.305 4.075 4.350 0.049 0.000 0.193 41 E C 1.347 177.966 176.600 0.031 0.000 0.988 41 E CA 1.894 58.318 56.400 0.039 0.000 0.804 41 E CB 0.372 30.090 29.700 0.029 0.000 0.745 41 E HN -0.121 8.157 8.360 0.042 0.108 0.458 42 L N -0.516 120.721 121.223 0.024 0.000 2.388 42 L HA -0.041 4.310 4.340 0.018 0.000 0.252 42 L C -0.642 176.240 176.870 0.019 0.000 1.357 42 L CA 0.272 55.123 54.840 0.018 0.000 1.214 42 L CB -1.495 40.571 42.059 0.013 0.000 1.392 42 L HN -0.203 7.948 8.230 0.022 0.093 0.432 43 T N 3.602 118.170 114.554 0.022 0.000 2.584 43 T HA 0.168 4.528 4.350 0.018 0.000 0.273 43 T C -0.633 174.080 174.700 0.021 0.000 0.978 43 T CA -1.826 60.287 62.100 0.021 0.000 1.159 43 T CB 1.896 70.779 68.868 0.025 0.000 1.556 43 T HN -0.011 8.193 8.240 0.025 0.051 0.472 44 I N 3.681 124.263 120.570 0.021 0.000 2.553 44 I HA -0.090 4.090 4.170 0.017 0.000 0.295 44 I C -0.659 175.471 176.117 0.022 0.000 1.128 44 I CA -1.350 59.962 61.300 0.019 0.000 2.128 44 I CB -1.462 36.549 38.000 0.018 0.000 1.543 44 I HN 0.329 8.551 8.210 0.021 0.000 0.970 45 G N 5.747 114.561 108.800 0.023 0.000 5.609 45 G HA2 0.009 3.982 3.960 0.022 0.000 0.195 45 G HA3 0.009 3.986 3.960 0.028 0.000 0.195 45 G C -0.214 174.700 174.900 0.023 0.000 0.749 45 G CA 0.646 45.761 45.100 0.024 0.000 0.662 45 G HN 0.255 8.480 8.290 0.021 0.078 0.288 46 S N 1.022 116.733 115.700 0.019 0.000 3.305 46 S HA -0.122 4.587 4.470 0.019 -0.228 0.248 46 S C -0.674 173.935 174.600 0.016 0.000 1.288 46 S CA 0.829 59.039 58.200 0.017 0.000 1.249 46 S CB -2.121 61.088 63.200 0.014 0.000 1.116 46 S HN 0.185 8.506 8.310 0.018 0.000 0.465 47 K N 1.440 121.851 120.400 0.018 0.000 2.924 47 K HA 0.133 4.462 4.320 0.016 0.000 0.232 47 K C 0.162 176.774 176.600 0.020 0.000 1.932 47 K CA 1.475 57.773 56.287 0.017 0.000 1.209 47 K CB 0.088 32.597 32.500 0.015 0.000 2.242 47 K HN 0.234 8.381 8.250 0.021 0.116 0.463 48 L N 1.573 122.809 121.223 0.022 0.000 1.989 48 L HA -0.232 4.122 4.340 0.023 0.000 0.211 48 L C 1.689 178.579 176.870 0.033 0.000 1.071 48 L CA 3.508 58.363 54.840 0.026 0.000 0.749 48 L CB -1.013 41.061 42.059 0.025 0.000 0.890 48 L HN -0.129 8.113 8.230 0.021 0.000 0.431 49 Q N -1.456 118.365 119.800 0.034 0.000 2.170 49 Q HA -0.325 4.046 4.340 0.052 0.000 0.203 49 Q C 2.182 178.206 176.000 0.038 0.000 0.976 49 Q CA 2.820 58.648 55.803 0.042 0.000 0.858 49 Q CB -0.588 28.174 28.738 0.040 0.000 0.907 49 Q HN 0.289 8.577 8.270 0.031 0.000 0.433 50 D N 0.051 120.469 120.400 0.029 0.000 2.137 50 D HA -0.219 4.434 4.640 0.021 0.000 0.202 50 D C 1.933 178.249 176.300 0.025 0.000 0.970 50 D CA 2.807 56.821 54.000 0.023 0.000 0.837 50 D CB -0.581 40.229 40.800 0.017 0.000 0.981 50 D HN -0.430 7.845 8.370 0.026 0.111 0.475 51 A N 0.269 123.105 122.820 0.027 0.000 1.917 51 A HA -0.348 3.987 4.320 0.024 0.000 0.219 51 A C 1.823 179.435 177.584 0.047 0.000 1.182 51 A CA 3.428 55.483 52.037 0.030 0.000 0.633 51 A CB -0.843 18.172 19.000 0.025 0.000 0.819 51 A HN 0.455 8.514 8.150 0.026 0.107 0.448 52 E N -1.147 119.089 120.200 0.061 0.000 2.110 52 E HA -0.328 4.105 4.350 0.138 0.000 0.193 52 E C 2.361 179.014 176.600 0.089 0.000 0.988 52 E CA 2.901 59.366 56.400 0.108 0.000 0.804 52 E CB -0.072 29.700 29.700 0.121 0.000 0.745 52 E HN -0.061 8.270 8.360 0.051 0.059 0.458 53 I N 0.070 120.666 120.570 0.042 0.000 2.163 53 I HA -0.466 3.693 4.170 -0.018 0.000 0.243 53 I C 2.148 178.260 176.117 -0.008 0.000 1.085 53 I CA 4.146 65.448 61.300 0.003 0.000 1.347 53 I CB 0.020 38.020 38.000 0.001 0.000 1.044 53 I HN 0.070 8.096 8.210 0.040 0.209 0.408 54 V N 0.219 120.138 119.914 0.009 0.000 2.255 54 V HA -0.628 3.489 4.120 -0.006 0.000 0.247 54 V C 1.466 177.568 176.094 0.013 0.000 1.051 54 V CA 5.188 67.492 62.300 0.006 0.000 1.018 54 V CB -0.636 31.194 31.823 0.012 0.000 0.641 54 V HN 0.161 8.362 8.190 0.018 0.000 0.445 55 K N -0.290 120.140 120.400 0.050 0.000 2.032 55 K HA -0.371 3.991 4.320 0.070 0.000 0.209 55 K C 2.278 178.932 176.600 0.090 0.000 1.048 55 K CA 3.560 59.907 56.287 0.099 0.000 0.927 55 K CB -0.033 32.561 32.500 0.156 0.000 0.712 55 K HN -0.205 8.079 8.250 0.057 0.000 0.441 56 L N 0.382 121.602 121.223 -0.006 0.000 1.956 56 L HA -0.431 3.324 4.340 -0.975 0.000 0.216 56 L C 1.765 178.469 176.870 -0.276 0.000 1.073 56 L CA 3.468 58.041 54.840 -0.445 0.000 0.762 56 L CB -0.266 41.504 42.059 -0.482 0.000 0.889 56 L HN 0.274 8.424 8.230 0.054 0.112 0.433 57 M N -0.173 119.337 119.600 -0.151 0.000 2.082 57 M HA -0.521 3.888 4.480 -0.118 0.000 0.258 57 M C 1.892 178.151 176.300 -0.069 0.000 1.071 57 M CA 3.191 58.431 55.300 -0.100 0.000 1.103 57 M CB -1.383 31.181 32.600 -0.060 0.000 1.307 57 M HN 0.295 8.516 8.290 -0.116 0.000 0.409 58 D N -0.635 119.741 120.400 -0.038 0.000 2.108 58 D HA -0.376 4.255 4.640 -0.015 0.000 0.190 58 D C 2.380 178.673 176.300 -0.012 0.000 0.995 58 D CA 4.120 58.111 54.000 -0.015 0.000 0.834 58 D CB -0.016 40.786 40.800 0.003 0.000 0.967 58 D HN 0.073 8.424 8.370 -0.031 0.000 0.446 59 D N 0.532 120.935 120.400 0.003 0.000 2.123 59 D HA -0.282 4.382 4.640 0.041 0.000 0.196 59 D C 2.149 178.450 176.300 0.001 0.000 0.992 59 D CA 3.005 57.028 54.000 0.038 0.000 0.833 59 D CB 0.273 41.171 40.800 0.163 0.000 0.954 59 D HN 0.074 8.343 8.370 0.011 0.108 0.455 60 L N -3.036 118.148 121.223 -0.065 0.000 2.095 60 L HA -0.167 4.162 4.340 -0.019 0.000 0.204 60 L C 1.182 178.035 176.870 -0.027 0.000 1.080 60 L CA 2.334 57.140 54.840 -0.057 0.000 0.759 60 L CB 0.401 42.387 42.059 -0.121 0.000 0.914 60 L HN 0.028 8.184 8.230 -0.123 0.000 0.439 61 D N -0.473 119.907 120.400 -0.033 0.000 2.767 61 D HA -0.014 4.617 4.640 -0.015 0.000 0.231 61 D C -0.134 176.161 176.300 -0.008 0.000 1.105 61 D CA -0.673 53.316 54.000 -0.020 0.000 1.024 61 D CB -1.264 39.522 40.800 -0.024 0.000 1.123 61 D HN 0.036 8.272 8.370 -0.049 0.105 0.470 62 R N 2.778 123.277 120.500 -0.001 0.000 4.556 62 R HA -0.008 4.333 4.340 0.002 0.000 0.197 62 R C 0.244 176.547 176.300 0.005 0.000 1.791 62 R CA -1.675 54.427 56.100 0.003 0.000 1.526 62 R CB -2.015 28.289 30.300 0.007 0.000 1.410 62 R HN 0.023 8.213 8.270 0.001 0.080 0.826 63 N N -0.006 118.695 118.700 0.002 0.000 2.282 63 N HA -0.456 4.311 4.740 0.000 -0.027 0.222 63 N C 0.363 175.876 175.510 0.004 0.000 0.937 63 N CA 3.032 56.084 53.050 0.003 0.000 2.775 63 N CB -0.554 37.936 38.487 0.005 0.000 0.817 63 N HN 0.555 8.926 8.380 -0.001 0.009 0.463 64 K N 0.332 120.738 120.400 0.009 0.000 2.668 64 K HA -0.127 4.201 4.320 0.014 0.000 0.204 64 K C 0.111 176.718 176.600 0.012 0.000 1.016 64 K CA 0.115 56.411 56.287 0.015 0.000 1.131 64 K CB -0.793 31.722 32.500 0.024 0.000 0.891 64 K HN -0.102 8.037 8.250 0.010 0.117 0.499 65 D N 0.950 121.351 120.400 0.002 0.000 2.203 65 D HA -0.415 4.219 4.640 -0.009 0.000 0.199 65 D C 1.144 177.444 176.300 -0.000 0.000 0.997 65 D CA 3.282 57.279 54.000 -0.005 0.000 0.863 65 D CB 0.155 40.948 40.800 -0.012 0.000 0.928 65 D HN -0.076 8.298 8.370 0.000 -0.005 0.458 66 Q N -2.960 116.843 119.800 0.004 0.000 2.061 66 Q HA -0.294 4.046 4.340 0.001 0.000 0.204 66 Q C 0.513 176.521 176.000 0.012 0.000 0.984 66 Q CA 2.590 58.397 55.803 0.005 0.000 0.846 66 Q CB 0.558 29.299 28.738 0.006 0.000 0.902 66 Q HN 0.079 8.308 8.270 0.005 0.044 0.421 67 E N -2.382 117.831 120.200 0.022 0.000 2.642 67 E HA 0.175 4.547 4.350 0.038 0.000 0.284 67 E C -2.734 173.899 176.600 0.055 0.000 1.039 67 E CA -0.795 55.627 56.400 0.037 0.000 0.777 67 E CB 1.307 31.027 29.700 0.035 0.000 1.473 67 E HN -0.274 7.964 8.360 0.021 0.134 0.388 68 V N 5.175 125.130 119.914 0.068 0.000 2.567 68 V HA 0.096 4.353 4.120 0.070 -0.095 0.289 68 V C -1.281 174.903 176.094 0.150 0.000 1.049 68 V CA -0.467 61.886 62.300 0.088 0.000 0.969 68 V CB 1.384 33.250 31.823 0.073 0.000 0.995 68 V HN 0.761 8.894 8.190 0.063 0.095 0.471 69 N N 4.129 122.920 118.700 0.152 0.000 2.509 69 N HA 0.064 4.946 4.740 0.237 0.000 0.287 69 N C 1.147 176.817 175.510 0.265 0.000 1.121 69 N CA -0.710 52.464 53.050 0.205 0.000 0.977 69 N CB 2.620 41.197 38.487 0.151 0.000 1.167 69 N HN 0.390 9.281 8.380 0.112 -0.444 0.476 70 F N 5.914 125.960 119.950 0.159 0.000 2.085 70 F HA -0.453 4.037 4.527 -0.062 0.000 0.299 70 F C 1.067 176.879 175.800 0.020 0.000 1.096 70 F CA 3.804 61.798 58.000 -0.011 0.000 1.227 70 F CB 0.236 39.144 39.000 -0.154 0.000 0.983 70 F HN 0.596 9.187 8.300 0.484 0.000 0.482 71 Q N -1.843 117.896 119.800 -0.103 0.000 2.181 71 Q HA -0.404 3.671 4.340 -0.442 0.000 0.205 71 Q C 2.449 178.354 176.000 -0.157 0.000 0.980 71 Q CA 3.030 58.705 55.803 -0.214 0.000 0.862 71 Q CB -0.635 28.073 28.738 -0.049 0.000 0.905 71 Q HN 0.357 9.093 8.270 0.135 -0.385 0.429 72 E N 0.085 120.266 120.200 -0.033 0.000 2.072 72 E HA -0.298 4.043 4.350 -0.014 0.000 0.190 72 E C 2.071 178.695 176.600 0.040 0.000 0.982 72 E CA 2.689 59.095 56.400 0.010 0.000 0.803 72 E CB -0.182 29.550 29.700 0.053 0.000 0.755 72 E HN -0.029 8.196 8.360 0.028 0.152 0.453 73 Y N 1.485 121.751 120.300 -0.057 0.000 2.128 73 Y HA -0.444 4.178 4.550 0.119 0.000 0.284 73 Y C 1.718 177.566 175.900 -0.086 0.000 1.154 73 Y CA 3.619 61.721 58.100 0.003 0.000 1.149 73 Y CB -0.092 38.414 38.460 0.077 0.000 0.976 73 Y HN -0.551 7.742 8.280 0.163 0.084 0.505 74 I N -1.879 118.404 120.570 -0.477 0.000 2.163 74 I HA -0.540 3.255 4.170 -0.625 0.000 0.243 74 I C 2.162 178.080 176.117 -0.332 0.000 1.085 74 I CA 2.735 63.717 61.300 -0.531 0.000 1.347 74 I CB -1.670 35.973 38.000 -0.595 0.000 1.044 74 I HN 0.516 8.442 8.210 -0.472 0.000 0.408 75 T N 2.626 117.054 114.554 -0.210 0.000 2.759 75 T HA -0.399 3.863 4.350 -0.146 0.000 0.269 75 T C 1.683 176.321 174.700 -0.103 0.000 1.042 75 T CA 5.215 67.237 62.100 -0.129 0.000 1.140 75 T CB -0.394 68.434 68.868 -0.067 0.000 0.864 75 T HN 0.281 8.225 8.240 -0.201 0.175 0.455 76 F N 3.395 123.213 119.950 -0.221 0.000 2.134 76 F HA -0.317 4.206 4.527 -0.149 -0.086 0.299 76 F C 0.869 176.514 175.800 -0.258 0.000 1.097 76 F CA 3.128 61.005 58.000 -0.205 0.000 1.264 76 F CB -0.146 38.755 39.000 -0.166 0.000 1.001 76 F HN 0.346 8.485 8.300 0.045 0.188 0.479 77 L N -1.056 119.837 121.223 -0.550 0.000 2.013 77 L HA -0.536 3.385 4.340 -0.697 0.000 0.212 77 L C 1.895 178.500 176.870 -0.442 0.000 1.073 77 L CA 3.149 57.648 54.840 -0.568 0.000 0.753 77 L CB -0.520 41.259 42.059 -0.466 0.000 0.890 77 L HN 0.191 8.074 8.230 -0.438 0.085 0.432 78 G N -2.391 106.213 108.800 -0.325 0.000 2.553 78 G HA2 -0.539 3.290 3.960 -0.218 0.000 0.218 78 G HA3 -0.539 3.340 3.960 -0.195 -0.036 0.218 78 G C 0.627 175.360 174.900 -0.278 0.000 1.195 78 G CA 2.303 47.255 45.100 -0.247 0.000 0.779 78 G HN 0.162 8.205 8.290 -0.307 0.063 0.577 79 A N 2.928 125.581 122.820 -0.278 0.000 1.908 79 A HA -0.307 3.907 4.320 -0.176 0.000 0.218 79 A C 2.793 180.170 177.584 -0.344 0.000 1.181 79 A CA 2.527 54.419 52.037 -0.242 0.000 0.627 79 A CB -0.576 18.350 19.000 -0.123 0.000 0.818 79 A HN 0.145 7.969 8.150 -0.252 0.174 0.445 80 L N -1.396 119.501 121.223 -0.543 0.000 1.970 80 L HA -0.465 3.621 4.340 -0.424 0.000 0.212 80 L C 2.537 179.108 176.870 -0.499 0.000 1.071 80 L CA 2.877 57.403 54.840 -0.523 0.000 0.751 80 L CB -0.499 41.181 42.059 -0.631 0.000 0.889 80 L HN 0.293 8.096 8.230 -0.712 0.000 0.432 81 A N -0.836 121.679 122.820 -0.508 0.000 1.940 81 A HA -0.368 3.337 4.320 -1.024 0.000 0.219 81 A C 2.079 179.214 177.584 -0.749 0.000 1.176 81 A CA 2.917 54.538 52.037 -0.694 0.000 0.631 81 A CB -0.743 18.046 19.000 -0.352 0.000 0.814 81 A HN -0.241 7.643 8.150 -0.444 0.000 0.446 82 M N -3.088 116.273 119.600 -0.398 0.000 2.530 82 M HA -0.382 3.995 4.480 -0.172 0.000 0.261 82 M C 1.361 177.528 176.300 -0.222 0.000 1.067 82 M CA 3.292 58.447 55.300 -0.241 0.000 1.071 82 M CB -0.396 32.109 32.600 -0.159 0.000 1.405 82 M HN 0.188 8.157 8.290 -0.344 0.114 0.478 83 I N -3.444 116.938 120.570 -0.313 0.000 2.657 83 I HA -0.351 3.753 4.170 -0.111 0.000 0.261 83 I C 0.461 176.538 176.117 -0.066 0.000 1.212 83 I CA 1.975 63.160 61.300 -0.190 0.000 1.453 83 I CB -0.634 37.254 38.000 -0.187 0.000 1.092 83 I HN -0.598 7.194 8.210 -0.427 0.162 0.452 84 Y N 2.271 122.544 120.300 -0.045 0.000 2.547 84 Y HA -0.207 4.325 4.550 -0.031 0.000 0.338 84 Y C -0.725 175.156 175.900 -0.031 0.000 1.239 84 Y CA -1.665 56.413 58.100 -0.036 0.000 1.897 84 Y CB -3.319 35.117 38.460 -0.039 0.000 1.808 84 Y HN 0.096 7.911 8.280 -0.527 0.149 0.428 85 N N 0.369 119.133 118.700 0.107 0.000 2.329 85 N HA -0.418 4.459 4.740 0.033 -0.117 0.237 85 N C 0.749 176.287 175.510 0.047 0.000 1.258 85 N CA 0.782 53.863 53.050 0.052 0.000 0.866 85 N CB 0.789 39.295 38.487 0.032 0.000 1.102 85 N HN 0.031 8.429 8.380 0.106 0.045 0.440 86 E N 1.331 121.547 120.200 0.027 0.000 4.277 86 E HA -0.602 3.755 4.350 0.012 0.000 0.189 86 E C 1.578 178.192 176.600 0.023 0.000 1.264 86 E CA 2.746 59.157 56.400 0.019 0.000 2.321 86 E CB -1.593 28.114 29.700 0.013 0.000 1.841 86 E HN 0.819 9.088 8.360 0.019 0.102 0.373 87 A N 0.885 123.726 122.820 0.035 0.000 1.884 87 A HA -0.186 4.145 4.320 0.018 0.000 0.219 87 A C 1.038 178.650 177.584 0.046 0.000 1.197 87 A CA 2.567 54.626 52.037 0.037 0.000 0.637 87 A CB 0.163 19.190 19.000 0.045 0.000 0.827 87 A HN 0.153 8.266 8.150 0.040 0.061 0.450 88 L N -3.556 117.705 121.223 0.063 0.000 3.154 88 L HA 0.218 4.569 4.340 0.019 0.000 0.266 88 L C -0.758 176.116 176.870 0.007 0.000 1.300 88 L CA -0.811 54.048 54.840 0.032 0.000 1.028 88 L CB -1.227 40.853 42.059 0.034 0.000 1.412 88 L HN 0.011 8.295 8.230 0.089 0.000 0.564 89 K N -3.097 117.309 120.400 0.010 0.000 10.392 89 K HA -0.472 3.850 4.320 0.003 0.000 0.519 89 K C -0.091 176.509 176.600 0.001 0.000 0.376 89 K CA 2.721 59.008 56.287 0.001 0.000 1.951 89 K CB -1.123 31.371 32.500 -0.009 0.000 0.744 89 K HN 0.649 8.721 8.250 0.017 0.188 1.160 90 G N 0.000 108.793 108.800 -0.012 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 90 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 90 G HN 0.000 8.219 8.290 -0.021 0.059 0.925