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 1pog_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRRKKRTSIE TNIRVALEKS FLENQKPTSE EITMIADQLN MEKEVIRVWF DATA SEQUENCE CNRRQKEKRI DI 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 R HA 0.000 4.340 4.340 0.001 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 R N 3.036 123.536 120.500 -0.001 0.000 2.220 2 R HA 0.207 4.546 4.340 -0.002 0.000 0.340 2 R C 0.244 176.543 176.300 -0.002 0.000 1.076 2 R CA -0.550 55.549 56.100 -0.002 0.000 0.920 2 R CB -0.511 29.788 30.300 -0.002 0.000 1.062 2 R HN 0.274 8.544 8.270 -0.001 0.000 0.469 3 R N 3.897 124.396 120.500 -0.002 0.000 2.080 3 R HA -0.120 4.220 4.340 -0.001 0.000 0.222 3 R C -0.822 175.476 176.300 -0.004 0.000 1.107 3 R CA 0.586 56.685 56.100 -0.002 0.000 0.980 3 R CB 0.559 30.859 30.300 -0.001 0.000 0.879 3 R HN 0.287 8.556 8.270 -0.002 0.000 0.439 4 K N -3.056 117.341 120.400 -0.006 0.000 5.261 4 K HA -0.107 4.207 4.320 -0.009 0.000 0.544 4 K C -2.173 174.421 176.600 -0.010 0.000 1.225 4 K CA 0.389 56.671 56.287 -0.008 0.000 1.394 4 K CB -1.097 31.397 32.500 -0.009 0.000 1.786 4 K HN 0.091 8.338 8.250 -0.005 0.000 0.389 5 K N -3.509 116.885 120.400 -0.011 0.000 2.536 5 K HA 0.209 4.596 4.320 -0.015 -0.076 0.269 5 K C -1.701 174.890 176.600 -0.014 0.000 0.965 5 K CA -1.721 54.558 56.287 -0.012 0.000 0.860 5 K CB 3.220 35.716 32.500 -0.007 0.000 1.423 5 K HN -0.414 7.830 8.250 -0.010 0.000 0.438 6 R N 1.192 121.682 120.500 -0.017 0.000 2.566 6 R HA 0.180 4.512 4.340 -0.014 0.000 0.271 6 R C -2.032 174.259 176.300 -0.015 0.000 1.071 6 R CA -0.245 55.844 56.100 -0.018 0.000 0.915 6 R CB 3.240 33.524 30.300 -0.026 0.000 1.228 6 R HN 0.252 8.537 8.270 -0.018 -0.025 0.449 7 T N 2.702 117.251 114.554 -0.009 0.000 3.514 7 T HA 0.340 4.689 4.350 -0.001 0.000 0.259 7 T C -1.380 173.320 174.700 0.000 0.000 1.466 7 T CA -0.525 61.575 62.100 -0.001 0.000 1.562 7 T CB -0.078 68.794 68.868 0.007 0.000 0.924 7 T HN 0.172 8.406 8.240 -0.010 0.000 0.678 8 S N 3.273 118.968 115.700 -0.008 0.000 2.566 8 S HA 0.136 4.607 4.470 0.001 0.000 0.273 8 S C -1.201 173.387 174.600 -0.020 0.000 1.157 8 S CA -0.086 58.109 58.200 -0.008 0.000 0.938 8 S CB 2.866 66.060 63.200 -0.010 0.000 1.087 8 S HN -0.034 8.265 8.310 -0.017 0.000 0.474 9 I N 3.723 124.286 120.570 -0.012 0.000 2.396 9 I HA 0.124 4.260 4.170 -0.057 0.000 0.289 9 I C 0.298 176.396 176.117 -0.032 0.000 1.056 9 I CA -0.441 60.842 61.300 -0.028 0.000 1.365 9 I CB 0.269 38.272 38.000 0.005 0.000 1.407 9 I HN 0.001 8.213 8.210 0.004 0.000 0.509 10 E N 8.277 128.445 120.200 -0.054 0.000 2.256 10 E HA 0.266 4.595 4.350 -0.035 0.000 0.268 10 E C 0.281 176.841 176.600 -0.067 0.000 0.877 10 E CA -0.973 55.397 56.400 -0.049 0.000 0.757 10 E CB 2.637 32.309 29.700 -0.047 0.000 1.183 10 E HN -0.000 8.313 8.360 -0.078 0.000 0.418 11 T N 7.562 122.085 114.554 -0.051 0.000 2.685 11 T HA -0.437 3.880 4.350 -0.056 0.000 0.268 11 T C 1.047 175.703 174.700 -0.074 0.000 1.034 11 T CA 4.745 66.812 62.100 -0.054 0.000 1.149 11 T CB 0.020 68.868 68.868 -0.034 0.000 0.860 11 T HN 0.465 8.683 8.240 -0.038 0.000 0.449 12 N N -0.201 118.456 118.700 -0.071 0.000 2.270 12 N HA -0.169 4.527 4.740 -0.074 0.000 0.181 12 N C 1.863 177.305 175.510 -0.115 0.000 1.016 12 N CA 2.616 55.619 53.050 -0.079 0.000 0.870 12 N CB 0.178 38.630 38.487 -0.058 0.000 0.979 12 N HN -0.724 7.978 8.380 -0.059 -0.357 0.431 13 I N 0.989 121.478 120.570 -0.135 0.000 2.286 13 I HA -0.296 3.765 4.170 -0.181 0.000 0.245 13 I C 1.247 177.177 176.117 -0.312 0.000 1.104 13 I CA 0.725 61.910 61.300 -0.193 0.000 1.397 13 I CB -0.335 37.562 38.000 -0.172 0.000 1.072 13 I HN -0.414 7.832 8.210 -0.113 -0.104 0.417 14 R N 0.303 120.620 120.500 -0.305 0.000 2.103 14 R HA -0.311 3.591 4.340 -0.730 0.000 0.242 14 R C 2.586 178.636 176.300 -0.417 0.000 1.142 14 R CA 3.175 59.020 56.100 -0.426 0.000 0.960 14 R CB -0.606 29.578 30.300 -0.194 0.000 0.858 14 R HN -0.092 8.053 8.270 -0.207 0.000 0.439 15 V N -3.596 116.177 119.914 -0.235 0.000 2.323 15 V HA -0.189 4.016 4.120 -0.133 -0.166 0.244 15 V C 1.482 177.478 176.094 -0.165 0.000 1.041 15 V CA 3.408 65.615 62.300 -0.156 0.000 1.025 15 V CB -1.059 30.714 31.823 -0.082 0.000 0.656 15 V HN -0.612 7.404 8.190 -0.206 0.050 0.451 16 A N -0.170 122.548 122.820 -0.170 0.000 2.019 16 A HA -0.301 3.970 4.320 -0.082 0.000 0.219 16 A C 1.991 179.459 177.584 -0.192 0.000 1.164 16 A CA 3.064 55.016 52.037 -0.141 0.000 0.644 16 A CB -0.746 18.181 19.000 -0.121 0.000 0.805 16 A HN -0.454 7.596 8.150 -0.167 0.000 0.449 17 L N -3.835 117.152 121.223 -0.392 0.000 2.095 17 L HA -0.331 3.785 4.340 -0.374 0.000 0.204 17 L C 2.132 178.715 176.870 -0.479 0.000 1.080 17 L CA 2.515 57.009 54.840 -0.577 0.000 0.759 17 L CB -0.175 41.301 42.059 -0.972 0.000 0.914 17 L HN 0.053 7.977 8.230 -0.448 0.037 0.439 18 E N -0.702 119.142 120.200 -0.593 0.000 2.077 18 E HA -0.371 4.173 4.350 0.324 0.000 0.193 18 E C 2.129 178.844 176.600 0.190 0.000 0.989 18 E CA 3.057 59.432 56.400 -0.043 0.000 0.800 18 E CB -0.447 29.259 29.700 0.010 0.000 0.746 18 E HN -0.149 7.634 8.360 -0.670 0.175 0.452 19 K N -1.638 118.818 120.400 0.094 0.000 2.296 19 K HA -0.184 4.235 4.320 0.165 0.000 0.200 19 K C 2.344 179.052 176.600 0.180 0.000 1.048 19 K CA 2.116 58.480 56.287 0.128 0.000 0.966 19 K CB -0.155 32.377 32.500 0.052 0.000 0.754 19 K HN 0.285 8.419 8.250 -0.016 0.106 0.466 20 S N -0.537 115.293 115.700 0.217 0.000 2.374 20 S HA -0.337 4.266 4.470 0.222 0.000 0.227 20 S C 1.211 176.056 174.600 0.409 0.000 1.037 20 S CA 3.807 62.201 58.200 0.323 0.000 1.024 20 S CB -0.244 63.181 63.200 0.375 0.000 0.861 20 S HN -0.469 7.898 8.310 0.155 0.036 0.456 21 F N 1.733 121.887 119.950 0.339 0.000 2.084 21 F HA -0.150 4.495 4.527 -0.048 -0.147 0.296 21 F C 1.740 177.584 175.800 0.072 0.000 1.111 21 F CA 2.934 61.021 58.000 0.145 0.000 1.224 21 F CB 0.257 39.419 39.000 0.269 0.000 0.991 21 F HN -0.920 7.748 8.300 0.669 0.033 0.471 22 L N -2.776 118.677 121.223 0.383 0.000 2.263 22 L HA -0.405 4.079 4.340 0.240 0.000 0.216 22 L C 1.628 178.553 176.870 0.091 0.000 1.111 22 L CA 2.387 57.357 54.840 0.217 0.000 0.773 22 L CB -0.643 41.532 42.059 0.193 0.000 0.906 22 L HN -0.673 7.865 8.230 0.514 0.000 0.439 23 E N -0.561 119.683 120.200 0.073 0.000 2.024 23 E HA -0.052 4.314 4.350 0.026 0.000 0.190 23 E C 0.267 176.850 176.600 -0.029 0.000 0.974 23 E CA 1.242 57.660 56.400 0.029 0.000 0.810 23 E CB 1.277 31.007 29.700 0.049 0.000 0.775 23 E HN -0.143 8.232 8.360 0.119 0.056 0.453 24 N N -0.975 117.683 118.700 -0.070 0.000 2.430 24 N HA 0.266 4.905 4.740 -0.168 0.000 0.290 24 N C -0.039 175.251 175.510 -0.368 0.000 1.063 24 N CA -0.859 52.092 53.050 -0.166 0.000 0.883 24 N CB 0.893 39.313 38.487 -0.112 0.000 1.465 24 N HN -0.542 7.827 8.380 -0.020 0.000 0.493 25 Q N 2.210 121.675 119.800 -0.558 0.000 2.020 25 Q HA -0.312 2.963 4.340 -1.939 -0.098 0.198 25 Q C 0.241 175.688 176.000 -0.922 0.000 0.974 25 Q CA 3.116 58.215 55.803 -1.173 0.000 0.829 25 Q CB 0.693 28.810 28.738 -1.035 0.000 0.894 25 Q HN 0.494 8.536 8.270 -0.380 0.000 0.433 26 K N -1.067 119.033 120.400 -0.501 0.000 2.533 26 K HA 0.343 4.442 4.320 -0.368 0.000 0.207 26 K C -1.407 175.057 176.600 -0.227 0.000 1.052 26 K CA -2.769 53.320 56.287 -0.330 0.000 1.030 26 K CB 0.381 32.756 32.500 -0.209 0.000 1.522 26 K HN -0.341 7.662 8.250 -0.410 0.000 0.543 27 P HA 0.351 4.725 4.420 -0.077 0.000 0.248 27 P C -0.377 176.915 177.300 -0.012 0.000 1.708 27 P CA -0.483 62.564 63.100 -0.090 0.000 1.062 27 P CB 0.397 32.057 31.700 -0.066 0.000 1.562 28 T N 3.286 117.829 114.554 -0.018 0.000 2.458 28 T HA -0.380 4.030 4.350 0.100 0.000 0.220 28 T C 1.818 176.577 174.700 0.097 0.000 1.428 28 T CA 4.155 66.288 62.100 0.054 0.000 1.487 28 T CB -0.599 68.286 68.868 0.028 0.000 0.919 28 T HN -0.559 7.569 8.240 -0.061 0.075 0.379 29 S N 0.693 116.435 115.700 0.069 0.000 2.400 29 S HA -0.336 4.183 4.470 0.082 0.000 0.234 29 S C 2.202 176.839 174.600 0.062 0.000 1.049 29 S CA 3.738 61.978 58.200 0.066 0.000 1.039 29 S CB -0.339 62.887 63.200 0.043 0.000 0.856 29 S HN 0.231 8.571 8.310 0.051 0.000 0.465 30 E N 0.232 120.464 120.200 0.053 0.000 2.076 30 E HA -0.165 4.210 4.350 0.041 0.000 0.190 30 E C 2.186 178.825 176.600 0.064 0.000 0.979 30 E CA 2.538 58.966 56.400 0.047 0.000 0.807 30 E CB -0.189 29.530 29.700 0.031 0.000 0.761 30 E HN -0.198 8.128 8.360 0.050 0.064 0.454 31 E N 0.397 120.651 120.200 0.089 0.000 2.106 31 E HA -0.198 4.207 4.350 0.092 0.000 0.192 31 E C 2.234 178.927 176.600 0.155 0.000 0.984 31 E CA 2.355 58.830 56.400 0.126 0.000 0.806 31 E CB -0.348 29.448 29.700 0.159 0.000 0.750 31 E HN -0.653 7.757 8.360 0.082 0.000 0.458 32 I N -1.243 119.436 120.570 0.181 0.000 2.151 32 I HA -0.530 3.698 4.170 0.096 0.000 0.243 32 I C 1.799 177.947 176.117 0.051 0.000 1.080 32 I CA 4.332 65.705 61.300 0.123 0.000 1.339 32 I CB -0.187 37.901 38.000 0.147 0.000 1.039 32 I HN -0.079 8.244 8.210 0.189 0.000 0.409 33 T N 0.861 115.447 114.554 0.052 0.000 2.622 33 T HA -0.417 3.945 4.350 0.021 0.000 0.266 33 T C 1.927 176.641 174.700 0.023 0.000 1.047 33 T CA 4.664 66.782 62.100 0.031 0.000 1.159 33 T CB -0.281 68.606 68.868 0.031 0.000 0.863 33 T HN -0.535 7.745 8.240 0.067 0.000 0.422 34 M N 0.081 119.701 119.600 0.032 0.000 2.149 34 M HA -0.310 4.180 4.480 0.017 0.000 0.261 34 M C 2.372 178.682 176.300 0.016 0.000 1.064 34 M CA 2.315 57.630 55.300 0.026 0.000 1.102 34 M CB -0.801 31.821 32.600 0.036 0.000 1.369 34 M HN -0.840 7.477 8.290 0.045 0.000 0.408 35 I N -0.994 119.587 120.570 0.018 0.000 2.202 35 I HA -0.540 3.625 4.170 -0.008 0.000 0.242 35 I C 1.796 177.889 176.117 -0.041 0.000 1.091 35 I CA 4.022 65.313 61.300 -0.015 0.000 1.368 35 I CB -0.656 37.320 38.000 -0.039 0.000 1.058 35 I HN 0.197 8.430 8.210 0.039 0.000 0.410 36 A N -1.101 121.697 122.820 -0.038 0.000 1.933 36 A HA -0.401 3.886 4.320 -0.057 0.000 0.218 36 A C 1.799 179.367 177.584 -0.027 0.000 1.175 36 A CA 3.007 55.021 52.037 -0.039 0.000 0.628 36 A CB -0.954 18.030 19.000 -0.027 0.000 0.814 36 A HN -0.436 7.701 8.150 -0.022 0.000 0.444 37 D N -2.959 117.432 120.400 -0.015 0.000 2.144 37 D HA -0.280 4.354 4.640 -0.011 0.000 0.199 37 D C 1.692 177.983 176.300 -0.014 0.000 0.984 37 D CA 2.709 56.703 54.000 -0.011 0.000 0.834 37 D CB 0.309 41.107 40.800 -0.003 0.000 0.955 37 D HN -0.572 7.792 8.370 -0.010 0.000 0.465 38 Q N -1.390 118.400 119.800 -0.016 0.000 2.077 38 Q HA -0.220 4.112 4.340 -0.013 0.000 0.206 38 Q C 1.238 177.222 176.000 -0.026 0.000 0.989 38 Q CA 2.053 57.845 55.803 -0.019 0.000 0.853 38 Q CB 0.304 29.030 28.738 -0.019 0.000 0.907 38 Q HN -0.589 7.672 8.270 -0.014 0.000 0.418 39 L N -4.445 116.757 121.223 -0.036 0.000 2.665 39 L HA 0.273 4.593 4.340 -0.033 0.000 0.201 39 L C -0.955 175.895 176.870 -0.034 0.000 1.805 39 L CA -0.608 54.208 54.840 -0.039 0.000 3.015 39 L CB 0.033 42.060 42.059 -0.054 0.000 2.866 39 L HN -0.677 7.528 8.230 -0.040 0.000 0.765 40 N N 0.753 119.430 118.700 -0.038 0.000 2.700 40 N HA -0.006 4.718 4.740 -0.026 0.000 0.242 40 N C -1.932 173.556 175.510 -0.037 0.000 1.541 40 N CA -0.402 52.630 53.050 -0.031 0.000 0.764 40 N CB 0.267 38.739 38.487 -0.025 0.000 1.319 40 N HN -0.130 8.222 8.380 -0.048 0.000 0.518 41 M N 0.467 120.041 119.600 -0.043 0.000 2.528 41 M HA 0.249 4.696 4.480 -0.054 0.000 0.318 41 M C -0.421 175.859 176.300 -0.033 0.000 1.195 41 M CA -2.399 52.871 55.300 -0.050 0.000 1.000 41 M CB 2.380 34.936 32.600 -0.074 0.000 1.615 41 M HN -0.716 7.548 8.290 -0.042 0.000 0.469 42 E N 2.895 123.079 120.200 -0.027 0.000 2.343 42 E HA 0.069 4.413 4.350 -0.010 0.000 0.269 42 E C 0.182 176.774 176.600 -0.012 0.000 1.047 42 E CA -0.305 56.087 56.400 -0.013 0.000 0.874 42 E CB 1.439 31.137 29.700 -0.004 0.000 1.033 42 E HN -0.108 8.232 8.360 -0.033 0.000 0.409 43 K N 4.093 124.493 120.400 -0.000 0.000 2.262 43 K HA -0.169 4.151 4.320 0.001 0.000 0.200 43 K C 1.627 178.244 176.600 0.028 0.000 1.049 43 K CA 3.199 59.492 56.287 0.010 0.000 0.979 43 K CB -0.210 32.299 32.500 0.014 0.000 0.773 43 K HN 0.339 8.591 8.250 0.003 0.000 0.474 44 E N 0.569 120.785 120.200 0.027 0.000 2.070 44 E HA -0.245 4.129 4.350 0.040 0.000 0.197 44 E C 1.860 178.488 176.600 0.048 0.000 1.004 44 E CA 3.218 59.640 56.400 0.035 0.000 0.805 44 E CB -0.535 29.181 29.700 0.027 0.000 0.744 44 E HN 0.058 8.429 8.360 0.018 0.000 0.451 45 V N -0.348 119.591 119.914 0.042 0.000 2.231 45 V HA -0.433 3.735 4.120 0.080 0.000 0.248 45 V C 2.249 178.394 176.094 0.085 0.000 1.054 45 V CA 3.496 65.832 62.300 0.060 0.000 1.015 45 V CB -0.582 31.257 31.823 0.027 0.000 0.638 45 V HN -0.092 8.115 8.190 0.028 0.000 0.444 46 I N -2.767 117.817 120.570 0.023 0.000 2.118 46 I HA -0.538 3.595 4.170 -0.061 0.000 0.241 46 I C 2.397 178.566 176.117 0.087 0.000 1.070 46 I CA 2.908 64.181 61.300 -0.045 0.000 1.327 46 I CB -1.919 35.973 38.000 -0.180 0.000 1.034 46 I HN -0.776 7.435 8.210 0.001 0.000 0.405 47 R N -0.284 120.298 120.500 0.137 0.000 2.083 47 R HA -0.351 4.171 4.340 0.304 0.000 0.237 47 R C 2.995 179.399 176.300 0.174 0.000 1.137 47 R CA 3.365 59.583 56.100 0.197 0.000 0.951 47 R CB -0.357 30.019 30.300 0.127 0.000 0.851 47 R HN -0.732 7.552 8.270 0.088 0.038 0.434 48 V N -0.327 119.659 119.914 0.120 0.000 2.270 48 V HA -0.382 3.768 4.120 0.050 0.000 0.245 48 V C 1.359 177.478 176.094 0.041 0.000 1.043 48 V CA 4.678 67.022 62.300 0.073 0.000 1.014 48 V CB -0.174 31.684 31.823 0.059 0.000 0.645 48 V HN -0.520 7.736 8.190 0.110 0.000 0.447 49 W N 0.560 121.889 121.300 0.048 0.000 2.318 49 W HA -0.434 4.245 4.660 0.032 0.000 0.313 49 W C 1.865 178.487 176.519 0.172 0.000 1.221 49 W CA 4.634 62.009 57.345 0.050 0.000 1.266 49 W CB 0.050 29.494 29.460 -0.027 0.000 1.150 49 W HN 0.290 8.606 8.180 0.226 0.000 0.496 50 F N -2.833 117.124 119.950 0.012 0.000 2.171 50 F HA -0.386 4.155 4.527 0.022 0.000 0.300 50 F C 2.771 178.541 175.800 -0.051 0.000 1.090 50 F CA 2.261 60.293 58.000 0.053 0.000 1.293 50 F CB -1.026 38.119 39.000 0.242 0.000 1.013 50 F HN 0.398 8.963 8.300 0.443 0.000 0.486 51 C N -1.442 117.908 119.300 0.083 0.000 2.425 51 C HA -0.449 4.029 4.460 0.030 0.000 0.277 51 C C 1.638 176.565 174.990 -0.105 0.000 1.280 51 C CA 3.631 62.648 59.018 -0.002 0.000 1.744 51 C CB 0.119 27.863 27.740 0.007 0.000 1.989 51 C HN -0.187 8.037 8.230 0.130 0.084 0.491 52 N N -0.659 117.900 118.700 -0.234 0.000 2.207 52 N HA -0.198 4.549 4.740 -0.199 -0.127 0.182 52 N C 2.251 177.514 175.510 -0.411 0.000 1.020 52 N CA 2.591 55.457 53.050 -0.307 0.000 0.858 52 N CB 0.289 38.559 38.487 -0.361 0.000 0.991 52 N HN -0.585 7.655 8.380 -0.233 0.000 0.427 53 R N 0.355 120.460 120.500 -0.658 0.000 2.159 53 R HA -0.237 3.845 4.340 -0.646 -0.130 0.237 53 R C 2.958 178.913 176.300 -0.574 0.000 1.131 53 R CA 1.629 57.282 56.100 -0.744 0.000 0.982 53 R CB -0.518 29.163 30.300 -1.032 0.000 0.868 53 R HN -0.167 7.600 8.270 -0.839 0.000 0.453 54 R N -1.467 118.926 120.500 -0.177 0.000 2.096 54 R HA -0.277 4.344 4.340 0.468 0.000 0.240 54 R C 1.288 177.611 176.300 0.039 0.000 1.139 54 R CA 2.607 58.777 56.100 0.118 0.000 0.952 54 R CB -0.337 30.023 30.300 0.099 0.000 0.854 54 R HN -0.434 7.698 8.270 -0.188 0.025 0.436 55 Q N -4.472 115.299 119.800 -0.048 0.000 2.425 55 Q HA -0.077 4.258 4.340 -0.008 0.000 0.204 55 Q C -0.970 174.991 176.000 -0.064 0.000 0.933 55 Q CA 0.575 56.353 55.803 -0.041 0.000 0.939 55 Q CB 0.582 29.294 28.738 -0.042 0.000 1.044 55 Q HN -0.411 7.804 8.270 -0.091 0.000 0.513 56 K N -1.467 118.860 120.400 -0.122 0.000 2.803 56 K HA 0.294 4.572 4.320 -0.070 0.000 0.229 56 K C -0.873 175.611 176.600 -0.193 0.000 1.084 56 K CA -0.629 55.586 56.287 -0.119 0.000 1.063 56 K CB 0.462 32.899 32.500 -0.105 0.000 1.254 56 K HN -0.699 7.264 8.250 -0.172 0.183 0.551 57 E N 4.021 124.142 120.200 -0.132 0.000 2.005 57 E HA -0.264 3.911 4.350 -0.463 -0.103 0.191 57 E C 0.536 177.096 176.600 -0.066 0.000 0.987 57 E CA 2.316 58.634 56.400 -0.137 0.000 0.814 57 E CB 0.537 30.312 29.700 0.125 0.000 0.772 57 E HN 0.260 8.580 8.360 -0.066 0.000 0.453 58 K N -2.640 117.759 120.400 -0.001 0.000 2.992 58 K HA 0.057 4.382 4.320 0.007 0.000 0.178 58 K C -1.209 175.395 176.600 0.007 0.000 1.122 58 K CA -0.424 55.871 56.287 0.014 0.000 0.926 58 K CB -0.455 32.071 32.500 0.044 0.000 1.121 58 K HN -0.370 7.882 8.250 0.004 0.000 0.610 59 R N 2.769 123.263 120.500 -0.009 0.000 1.792 59 R HA 0.312 4.651 4.340 -0.001 0.000 0.139 59 R C -0.249 176.047 176.300 -0.006 0.000 2.091 59 R CA 0.569 56.664 56.100 -0.009 0.000 1.697 59 R CB 0.723 31.011 30.300 -0.020 0.000 1.340 59 R HN 0.078 8.333 8.270 -0.024 0.000 0.481 60 I N -1.756 118.807 120.570 -0.012 0.000 4.061 60 I HA 0.162 4.331 4.170 -0.000 0.000 0.254 60 I C -0.881 175.234 176.117 -0.004 0.000 1.038 60 I CA -0.023 61.274 61.300 -0.006 0.000 1.945 60 I CB 1.146 39.142 38.000 -0.007 0.000 1.592 60 I HN -0.358 7.839 8.210 -0.022 0.000 0.449 61 D N 2.662 123.056 120.400 -0.011 0.000 2.365 61 D HA 0.168 4.813 4.640 0.008 0.000 0.237 61 D C -0.645 175.646 176.300 -0.015 0.000 1.190 61 D CA 0.172 54.168 54.000 -0.006 0.000 0.867 61 D CB -0.163 40.631 40.800 -0.011 0.000 1.050 61 D HN -0.125 8.235 8.370 -0.016 0.000 0.491 62 I N 0.000 120.583 120.570 0.021 0.000 0.000 62 I HA 0.000 4.153 4.170 -0.029 0.000 0.000 62 I CA 0.000 61.332 61.300 0.054 0.000 0.000 62 I CB 0.000 38.055 38.000 0.091 0.000 0.000 62 I HN 0.000 8.231 8.210 0.034 0.000 0.000