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 1ghk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIDIKAPTFP ESIADGTVAT WHKKPGEAVK RDELIVDIET DKVVMEVLAE DATA SEQUENCE ADGVIAEIVK NEGDTVLSGE LLGKLTEGG 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 A HA 0.000 4.327 4.320 0.012 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 I N 1.178 121.760 120.570 0.019 0.000 2.468 2 I HA 0.125 4.304 4.170 0.016 0.000 0.285 2 I C -1.585 174.549 176.117 0.028 0.000 1.039 2 I CA 0.001 61.313 61.300 0.021 0.000 1.074 2 I CB 2.604 40.617 38.000 0.022 0.000 1.228 2 I HN 0.108 8.331 8.210 0.022 0.000 0.436 3 D N 6.707 127.122 120.400 0.025 0.000 2.264 3 D HA 0.127 4.790 4.640 0.038 0.000 0.250 3 D C -0.734 175.589 176.300 0.038 0.000 1.113 3 D CA -0.707 53.312 54.000 0.032 0.000 0.871 3 D CB 0.943 41.758 40.800 0.024 0.000 1.167 3 D HN 0.146 8.528 8.370 0.019 0.000 0.447 4 I N 5.852 126.457 120.570 0.058 0.000 2.315 4 I HA 0.160 4.356 4.170 0.043 0.000 0.291 4 I C -1.078 175.077 176.117 0.063 0.000 1.006 4 I CA -0.506 60.833 61.300 0.064 0.000 1.265 4 I CB 0.928 38.990 38.000 0.103 0.000 1.387 4 I HN -0.116 8.135 8.210 0.068 0.000 0.475 5 K N 6.021 126.444 120.400 0.038 0.000 2.331 5 K HA 0.860 5.413 4.320 0.055 -0.200 0.238 5 K C -1.152 175.460 176.600 0.020 0.000 1.058 5 K CA -2.464 53.843 56.287 0.034 0.000 0.871 5 K CB 3.437 35.944 32.500 0.012 0.000 1.292 5 K HN 0.110 8.374 8.250 0.023 0.000 0.470 6 A N 0.437 123.268 122.820 0.019 0.000 2.313 6 A HA 0.395 4.731 4.320 0.026 0.000 0.261 6 A C -1.764 175.739 177.584 -0.136 0.000 1.090 6 A CA -2.103 49.933 52.037 -0.001 0.000 0.807 6 A CB -1.280 17.776 19.000 0.093 0.000 1.055 6 A HN -0.048 8.208 8.150 0.031 -0.087 0.492 7 P HA 0.179 4.464 4.420 -0.225 0.000 0.277 7 P C -1.014 175.857 177.300 -0.715 0.000 1.271 7 P CA -0.997 61.899 63.100 -0.341 0.000 0.795 7 P CB 0.205 31.766 31.700 -0.232 0.000 1.101 8 T N 0.404 114.635 114.554 -0.538 0.000 2.806 8 T HA 0.401 4.363 4.350 -0.646 0.000 0.290 8 T C 0.077 174.429 174.700 -0.580 0.000 0.966 8 T CA -0.027 61.741 62.100 -0.553 0.000 1.060 8 T CB 0.612 69.338 68.868 -0.237 0.000 0.927 8 T HN -0.120 7.917 8.240 -0.337 0.000 0.485 9 F N 6.462 126.413 119.950 0.002 0.000 2.440 9 F HA 0.327 4.853 4.527 -0.000 0.000 0.328 9 F C -1.095 174.705 175.800 0.001 0.000 1.070 9 F CA -3.115 54.886 58.000 0.001 0.000 1.011 9 F CB -0.197 38.805 39.000 0.002 0.000 1.226 9 F HN 0.042 8.067 8.300 -0.459 0.000 0.491 10 P HA 0.089 4.552 4.420 0.072 0.000 0.329 10 P C -0.314 177.044 177.300 0.096 0.000 1.319 10 P CA -0.979 62.183 63.100 0.103 0.000 0.742 10 P CB 0.968 32.715 31.700 0.078 0.000 1.564 11 E N -1.439 118.796 120.200 0.059 0.000 2.021 11 E HA -0.198 4.182 4.350 0.050 0.000 0.189 11 E C 1.780 178.402 176.600 0.036 0.000 0.980 11 E CA 2.038 58.465 56.400 0.045 0.000 0.803 11 E CB -0.273 29.445 29.700 0.030 0.000 0.766 11 E HN 0.003 8.393 8.360 0.049 0.000 0.449 12 S N -1.156 114.561 115.700 0.029 0.000 2.381 12 S HA -0.282 4.194 4.470 0.009 0.000 0.230 12 S C -1.079 173.524 174.600 0.005 0.000 1.052 12 S CA 2.269 60.478 58.200 0.015 0.000 1.068 12 S CB 0.035 63.243 63.200 0.013 0.000 0.918 12 S HN 0.038 8.366 8.310 0.030 0.000 0.448 13 I N -0.205 120.376 120.570 0.018 0.000 2.392 13 I HA 0.006 4.139 4.170 -0.062 0.000 0.295 13 I C -1.628 174.486 176.117 -0.004 0.000 0.985 13 I CA -1.085 60.199 61.300 -0.027 0.000 1.221 13 I CB 0.184 38.162 38.000 -0.037 0.000 1.366 13 I HN -0.545 7.689 8.210 0.045 0.003 0.467 14 A N 4.161 126.931 122.820 -0.083 0.000 2.564 14 A HA 0.232 4.618 4.320 0.110 0.000 0.279 14 A C -1.652 175.841 177.584 -0.152 0.000 1.232 14 A CA -0.596 51.433 52.037 -0.014 0.000 0.950 14 A CB 1.106 20.105 19.000 -0.001 0.000 1.138 14 A HN 0.254 8.325 8.150 -0.131 0.000 0.526 15 D N -5.331 114.675 120.400 -0.658 0.000 2.865 15 D HA 0.094 4.175 4.640 -0.933 0.000 0.343 15 D C -1.586 173.621 176.300 -1.822 0.000 1.372 15 D CA -0.772 52.585 54.000 -1.071 0.000 0.862 15 D CB 1.081 41.652 40.800 -0.383 0.000 1.425 15 D HN -0.703 7.206 8.370 -0.662 0.064 0.501 16 G N -3.828 104.375 108.800 -0.995 0.000 2.827 16 G HA2 0.439 4.109 3.960 -0.484 0.000 0.296 16 G HA3 0.439 4.275 3.960 -0.207 0.000 0.296 16 G C -1.683 173.129 174.900 -0.147 0.000 1.362 16 G CA 0.140 44.951 45.100 -0.482 0.000 0.809 16 G HN -0.213 7.756 8.290 -0.535 0.000 0.522 17 T N 0.738 115.269 114.554 -0.039 0.000 3.071 17 T HA 0.505 5.027 4.350 -0.001 -0.173 0.311 17 T C -0.678 174.031 174.700 0.015 0.000 1.042 17 T CA -0.277 61.816 62.100 -0.011 0.000 1.028 17 T CB 3.021 71.871 68.868 -0.031 0.000 1.068 17 T HN -0.310 7.928 8.240 -0.004 0.000 0.451 18 V N 4.359 124.293 119.914 0.034 0.000 3.032 18 V HA -0.369 3.744 4.120 -0.011 0.000 0.307 18 V C -0.030 176.045 176.094 -0.031 0.000 1.097 18 V CA 1.376 63.682 62.300 0.010 0.000 1.191 18 V CB -0.300 31.572 31.823 0.082 0.000 0.964 18 V HN -0.047 8.174 8.190 0.051 0.000 0.494 19 A N 5.969 128.731 122.820 -0.096 0.000 1.982 19 A HA 0.253 4.541 4.320 -0.054 0.000 0.217 19 A C -0.173 177.336 177.584 -0.126 0.000 1.457 19 A CA 0.724 52.705 52.037 -0.093 0.000 0.654 19 A CB 1.504 20.446 19.000 -0.096 0.000 1.150 19 A HN 0.174 8.231 8.150 -0.155 0.000 0.509 20 T N -1.646 112.756 114.554 -0.254 0.000 3.291 20 T HA 0.128 4.408 4.350 -0.117 0.000 0.344 20 T C -2.427 171.958 174.700 -0.526 0.000 1.293 20 T CA -0.079 61.851 62.100 -0.282 0.000 1.108 20 T CB 2.143 70.849 68.868 -0.271 0.000 1.231 20 T HN -0.663 7.378 8.240 -0.332 0.000 0.474 21 W N 6.562 127.697 121.300 -0.275 0.000 2.072 21 W HA 0.101 4.650 4.660 -0.186 0.000 0.413 21 W C -0.507 175.884 176.519 -0.213 0.000 0.865 21 W CA -0.482 56.737 57.345 -0.210 0.000 1.579 21 W CB -0.930 28.484 29.460 -0.075 0.000 1.720 21 W HN 0.398 8.649 8.180 0.118 0.000 0.301 22 H N 1.675 120.826 119.070 0.134 0.000 2.255 22 H HA -0.398 4.208 4.556 0.083 0.000 0.290 22 H C 0.719 176.135 175.328 0.147 0.000 1.087 22 H CA 2.754 58.864 56.048 0.103 0.000 1.213 22 H CB -0.200 29.590 29.762 0.046 0.000 1.349 22 H HN -0.392 7.084 8.280 -1.339 0.000 0.487 23 K N -1.199 119.408 120.400 0.345 0.000 2.419 23 K HA 0.113 4.538 4.320 0.176 0.000 0.246 23 K C -1.073 175.677 176.600 0.251 0.000 1.037 23 K CA -0.668 55.764 56.287 0.241 0.000 0.982 23 K CB 1.349 33.970 32.500 0.202 0.000 1.283 23 K HN -0.465 8.046 8.250 0.435 0.000 0.500 24 K N 0.009 120.488 120.400 0.131 0.000 2.395 24 K HA 0.384 4.686 4.320 -0.030 0.000 0.245 24 K C -2.373 174.218 176.600 -0.015 0.000 1.017 24 K CA -3.001 53.296 56.287 0.017 0.000 0.852 24 K CB 2.389 34.875 32.500 -0.023 0.000 1.311 24 K HN 0.048 8.362 8.250 0.106 0.000 0.452 25 P HA 0.047 4.442 4.420 -0.043 0.000 0.282 25 P C -0.191 177.079 177.300 -0.050 0.000 1.274 25 P CA 0.291 63.337 63.100 -0.090 0.000 0.770 25 P CB -0.196 31.401 31.700 -0.172 0.000 0.867 26 G N 3.538 112.327 108.800 -0.019 0.000 2.164 26 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.154 26 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.154 26 G C -0.951 173.950 174.900 0.002 0.000 1.014 26 G CA -0.102 44.991 45.100 -0.012 0.000 0.683 26 G HN 0.269 8.556 8.290 -0.004 0.000 0.500 27 E N -0.251 119.958 120.200 0.014 0.000 2.450 27 E HA 0.327 4.686 4.350 0.016 0.000 0.248 27 E C -1.500 175.117 176.600 0.027 0.000 0.930 27 E CA -1.506 54.908 56.400 0.022 0.000 0.854 27 E CB 2.699 32.419 29.700 0.033 0.000 1.355 27 E HN -0.313 8.058 8.360 0.019 0.000 0.402 28 A N -0.662 122.174 122.820 0.028 0.000 2.295 28 A HA 0.371 4.705 4.320 0.025 0.000 0.318 28 A C -0.671 176.933 177.584 0.033 0.000 1.134 28 A CA -0.778 51.275 52.037 0.026 0.000 0.827 28 A CB 1.443 20.455 19.000 0.020 0.000 1.136 28 A HN 0.076 8.242 8.150 0.027 0.000 0.493 29 V N -0.405 119.528 119.914 0.031 0.000 3.130 29 V HA 0.363 4.503 4.120 0.034 0.000 0.310 29 V C -1.963 174.143 176.094 0.021 0.000 1.158 29 V CA -1.442 60.877 62.300 0.032 0.000 1.029 29 V CB 3.992 35.842 31.823 0.044 0.000 1.057 29 V HN 0.108 8.314 8.190 0.026 0.000 0.436 30 K N 2.917 123.325 120.400 0.014 0.000 2.471 30 K HA 0.251 4.577 4.320 0.009 0.000 0.252 30 K C -1.553 175.048 176.600 0.002 0.000 0.938 30 K CA -1.470 54.822 56.287 0.007 0.000 0.796 30 K CB 2.570 35.072 32.500 0.004 0.000 1.161 30 K HN -0.047 8.212 8.250 0.014 0.000 0.425 31 R N 4.834 125.335 120.500 0.002 0.000 2.644 31 R HA -0.404 3.936 4.340 -0.001 0.000 0.265 31 R C 0.462 176.757 176.300 -0.008 0.000 0.985 31 R CA 1.833 57.932 56.100 -0.002 0.000 1.097 31 R CB 0.137 30.437 30.300 -0.001 0.000 0.931 31 R HN 0.361 8.633 8.270 0.004 0.000 0.419 32 D N -0.600 119.792 120.400 -0.014 0.000 2.988 32 D HA -0.282 4.344 4.640 -0.023 0.000 0.221 32 D C -2.311 173.971 176.300 -0.029 0.000 1.122 32 D CA 1.967 55.955 54.000 -0.020 0.000 0.821 32 D CB -0.483 40.308 40.800 -0.016 0.000 1.098 32 D HN 0.243 8.605 8.370 -0.013 0.000 0.433 33 E N -2.411 117.768 120.200 -0.034 0.000 2.260 33 E HA 0.231 4.547 4.350 -0.057 0.000 0.266 33 E C -1.198 175.354 176.600 -0.080 0.000 0.887 33 E CA -1.518 54.852 56.400 -0.050 0.000 0.777 33 E CB 2.612 32.295 29.700 -0.030 0.000 1.205 33 E HN -0.216 8.127 8.360 -0.028 0.000 0.414 34 L N 5.922 127.061 121.223 -0.140 0.000 2.535 34 L HA -0.282 3.951 4.340 -0.178 0.000 0.301 34 L C -1.093 175.657 176.870 -0.200 0.000 1.275 34 L CA 1.761 56.460 54.840 -0.236 0.000 0.843 34 L CB 0.570 42.359 42.059 -0.449 0.000 1.094 34 L HN 0.583 8.731 8.230 -0.136 0.000 0.532 35 I N 0.270 120.749 120.570 -0.151 0.000 4.738 35 I HA 0.189 4.412 4.170 0.089 0.000 0.315 35 I C -1.006 175.189 176.117 0.130 0.000 1.214 35 I CA -0.572 60.748 61.300 0.033 0.000 1.337 35 I CB 2.628 40.652 38.000 0.041 0.000 1.433 35 I HN 0.127 8.235 8.210 -0.170 0.000 0.472 36 V N -0.259 119.647 119.914 -0.012 0.000 2.966 36 V HA 0.011 4.137 4.120 -0.233 -0.146 0.288 36 V C -3.009 173.008 176.094 -0.128 0.000 1.380 36 V CA -0.728 61.400 62.300 -0.287 0.000 0.966 36 V CB 3.768 34.879 31.823 -1.185 0.000 1.115 36 V HN -0.544 7.611 8.190 -0.058 0.000 0.436 37 D N 7.241 127.561 120.400 -0.133 0.000 2.277 37 D HA 0.379 5.068 4.640 -0.036 -0.071 0.250 37 D C -0.946 175.266 176.300 -0.147 0.000 1.032 37 D CA -0.495 53.458 54.000 -0.078 0.000 0.947 37 D CB 2.986 43.779 40.800 -0.011 0.000 1.159 37 D HN -0.407 7.774 8.370 -0.316 0.000 0.460 38 I N -1.315 119.210 120.570 -0.076 0.000 2.785 38 I HA 0.163 4.295 4.170 -0.063 0.000 0.302 38 I C -1.836 174.276 176.117 -0.008 0.000 1.069 38 I CA -1.228 60.046 61.300 -0.043 0.000 1.045 38 I CB 4.280 42.272 38.000 -0.014 0.000 1.236 38 I HN -0.222 7.851 8.210 -0.047 0.108 0.429 39 E N 3.104 123.312 120.200 0.013 0.000 2.133 39 E HA 0.353 4.707 4.350 0.007 0.000 0.274 39 E C -0.384 176.243 176.600 0.045 0.000 0.930 39 E CA -1.149 55.260 56.400 0.014 0.000 0.770 39 E CB 2.658 32.356 29.700 -0.005 0.000 1.104 39 E HN 0.038 8.411 8.360 0.022 0.000 0.403 40 T N 5.629 120.211 114.554 0.046 0.000 2.855 40 T HA 0.300 4.731 4.350 0.135 0.000 0.275 40 T C 0.590 175.309 174.700 0.033 0.000 1.022 40 T CA -2.314 59.834 62.100 0.079 0.000 0.977 40 T CB 1.412 70.331 68.868 0.084 0.000 1.559 40 T HN 0.197 8.455 8.240 0.030 0.000 0.600 41 D N 0.277 120.702 120.400 0.042 0.000 2.205 41 D HA -0.251 4.383 4.640 -0.010 0.000 0.190 41 D C 1.101 177.402 176.300 0.002 0.000 1.002 41 D CA 2.999 57.006 54.000 0.012 0.000 0.848 41 D CB 0.253 41.068 40.800 0.025 0.000 0.975 41 D HN 0.191 8.607 8.370 0.077 0.000 0.449 42 K N -4.113 116.292 120.400 0.009 0.000 2.761 42 K HA 0.201 4.520 4.320 -0.002 0.000 0.196 42 K C -1.609 174.995 176.600 0.006 0.000 1.134 42 K CA -0.542 55.747 56.287 0.003 0.000 1.082 42 K CB 1.273 33.774 32.500 0.002 0.000 0.768 42 K HN -0.000 8.260 8.250 0.017 0.000 0.475 43 V N 1.386 121.307 119.914 0.011 0.000 2.760 43 V HA 0.139 4.263 4.120 0.006 0.000 0.309 43 V C -1.620 174.481 176.094 0.010 0.000 1.077 43 V CA -2.184 60.122 62.300 0.010 0.000 0.910 43 V CB 3.498 35.328 31.823 0.012 0.000 1.008 43 V HN -0.433 7.767 8.190 0.016 0.000 0.424 44 V N 6.874 126.791 119.914 0.005 0.000 2.364 44 V HA 0.234 4.504 4.120 0.004 -0.148 0.272 44 V C 0.049 176.143 176.094 0.001 0.000 1.036 44 V CA -0.874 61.427 62.300 0.003 0.000 0.880 44 V CB 0.135 31.958 31.823 -0.000 0.000 0.991 44 V HN 0.192 8.385 8.190 0.004 0.000 0.460 45 M N 9.175 128.775 119.600 -0.000 0.000 2.363 45 M HA 0.337 4.813 4.480 -0.005 0.000 0.280 45 M C -0.512 175.780 176.300 -0.014 0.000 1.182 45 M CA -0.405 54.891 55.300 -0.006 0.000 0.974 45 M CB 1.832 34.429 32.600 -0.005 0.000 1.452 45 M HN 0.414 8.705 8.290 0.003 0.000 0.507 46 E N -2.251 117.936 120.200 -0.022 0.000 2.317 46 E HA 0.213 4.685 4.350 -0.020 -0.134 0.270 46 E C -1.518 175.054 176.600 -0.047 0.000 0.885 46 E CA -1.168 55.213 56.400 -0.031 0.000 0.760 46 E CB 2.333 32.010 29.700 -0.038 0.000 1.227 46 E HN 0.097 8.444 8.360 -0.022 0.000 0.434 47 V N 2.741 122.618 119.914 -0.063 0.000 2.349 47 V HA 0.248 4.337 4.120 -0.053 0.000 0.284 47 V C -1.845 174.208 176.094 -0.069 0.000 1.014 47 V CA -1.515 60.745 62.300 -0.068 0.000 0.826 47 V CB 0.806 32.572 31.823 -0.095 0.000 1.009 47 V HN 0.441 8.596 8.190 -0.058 0.000 0.431 48 L N 6.733 127.923 121.223 -0.054 0.000 2.360 48 L HA 0.142 4.441 4.340 -0.068 0.000 0.271 48 L C -0.487 176.368 176.870 -0.025 0.000 1.057 48 L CA -1.181 53.628 54.840 -0.051 0.000 0.803 48 L CB 2.704 44.734 42.059 -0.049 0.000 1.207 48 L HN 0.262 8.465 8.230 -0.046 0.000 0.445 49 A N 2.438 125.250 122.820 -0.014 0.000 2.388 49 A HA 0.134 4.462 4.320 0.013 0.000 0.257 49 A C 0.113 177.697 177.584 0.000 0.000 1.095 49 A CA -0.257 51.783 52.037 0.005 0.000 0.791 49 A CB 1.247 20.258 19.000 0.017 0.000 1.029 49 A HN -0.059 8.078 8.150 -0.022 0.000 0.489 50 E N 0.235 120.438 120.200 0.005 0.000 2.419 50 E HA -0.014 4.335 4.350 -0.003 0.000 0.190 50 E C -1.957 174.645 176.600 0.004 0.000 1.040 50 E CA -0.123 56.278 56.400 0.001 0.000 0.900 50 E CB 0.075 29.776 29.700 0.002 0.000 1.054 50 E HN 0.489 8.855 8.360 0.011 0.000 0.462 51 A N -2.345 120.480 122.820 0.007 0.000 2.602 51 A HA 0.041 4.364 4.320 0.005 0.000 0.301 51 A C -2.638 174.953 177.584 0.013 0.000 0.972 51 A CA -0.536 51.506 52.037 0.008 0.000 0.704 51 A CB 1.260 20.265 19.000 0.008 0.000 1.264 51 A HN -0.531 7.533 8.150 0.009 0.091 0.410 52 D N 0.216 120.623 120.400 0.012 0.000 2.369 52 D HA -0.011 4.640 4.640 0.018 0.000 0.241 52 D C -0.439 175.872 176.300 0.017 0.000 1.271 52 D CA 0.204 54.213 54.000 0.015 0.000 0.942 52 D CB 0.829 41.636 40.800 0.012 0.000 1.129 52 D HN -0.050 8.325 8.370 0.009 0.000 0.476 53 G N -2.371 106.440 108.800 0.020 0.000 2.441 53 G HA2 -0.011 3.958 3.960 0.015 0.000 0.222 53 G HA3 -0.011 3.961 3.960 0.020 0.000 0.222 53 G C -2.557 172.356 174.900 0.022 0.000 1.254 53 G CA -0.329 44.782 45.100 0.019 0.000 0.959 53 G HN -0.118 8.185 8.290 0.021 0.000 0.474 54 V N 0.788 120.715 119.914 0.022 0.000 2.569 54 V HA 0.375 4.509 4.120 0.024 0.000 0.301 54 V C -0.803 175.306 176.094 0.025 0.000 1.044 54 V CA -1.410 60.902 62.300 0.021 0.000 0.874 54 V CB 2.792 34.623 31.823 0.013 0.000 1.002 54 V HN 0.007 8.210 8.190 0.021 0.000 0.424 55 I N 5.021 125.609 120.570 0.030 0.000 2.882 55 I HA -0.159 4.038 4.170 0.044 0.000 0.286 55 I C -0.435 175.686 176.117 0.007 0.000 1.139 55 I CA -0.283 61.036 61.300 0.032 0.000 1.379 55 I CB -0.272 37.754 38.000 0.044 0.000 1.410 55 I HN 0.365 8.595 8.210 0.033 0.000 0.594 56 A N 2.599 125.420 122.820 0.001 0.000 1.919 56 A HA 0.104 4.418 4.320 -0.011 0.000 0.211 56 A C -1.180 176.378 177.584 -0.042 0.000 1.310 56 A CA 0.674 52.702 52.037 -0.014 0.000 0.651 56 A CB 2.126 21.123 19.000 -0.005 0.000 0.996 56 A HN 0.187 8.345 8.150 0.013 0.000 0.479 57 E N -4.700 115.461 120.200 -0.064 0.000 2.419 57 E HA 0.024 4.288 4.350 -0.143 0.000 0.285 57 E C -2.611 173.891 176.600 -0.164 0.000 1.079 57 E CA -1.017 55.313 56.400 -0.116 0.000 0.864 57 E CB 1.952 31.601 29.700 -0.084 0.000 1.216 57 E HN -0.360 7.973 8.360 -0.046 0.000 0.428 58 I N 1.551 121.947 120.570 -0.290 0.000 2.331 58 I HA 0.496 4.765 4.170 -0.241 -0.243 0.292 58 I C 0.251 176.242 176.117 -0.211 0.000 0.998 58 I CA -2.305 58.776 61.300 -0.365 0.000 1.267 58 I CB 0.571 38.031 38.000 -0.900 0.000 1.386 58 I HN 0.427 8.448 8.210 -0.313 0.000 0.476 59 V N 6.996 126.853 119.914 -0.096 0.000 2.992 59 V HA -0.094 3.987 4.120 -0.065 0.000 0.250 59 V C -0.333 175.747 176.094 -0.024 0.000 1.090 59 V CA 1.245 63.516 62.300 -0.049 0.000 1.101 59 V CB 0.541 32.358 31.823 -0.009 0.000 0.743 59 V HN 0.223 8.276 8.190 -0.050 0.107 0.468 60 K N 0.118 120.529 120.400 0.018 0.000 2.118 60 K HA -0.047 4.304 4.320 0.052 0.000 0.267 60 K C -1.239 175.396 176.600 0.059 0.000 0.991 60 K CA -0.609 55.722 56.287 0.074 0.000 0.916 60 K CB 1.148 33.747 32.500 0.164 0.000 1.041 60 K HN -0.602 7.669 8.250 0.036 0.000 0.455 61 N N 0.499 119.239 118.700 0.067 0.000 2.404 61 N HA 0.138 4.882 4.740 0.007 0.000 0.297 61 N C -1.141 174.455 175.510 0.144 0.000 1.163 61 N CA -0.737 52.349 53.050 0.060 0.000 0.864 61 N CB 3.509 42.005 38.487 0.015 0.000 1.247 61 N HN 0.135 8.553 8.380 0.064 0.000 0.510 62 E N 0.228 120.536 120.200 0.180 0.000 2.414 62 E HA -0.293 4.167 4.350 0.183 0.000 0.263 62 E C 0.785 177.431 176.600 0.077 0.000 1.000 62 E CA 1.918 58.412 56.400 0.158 0.000 0.914 62 E CB -0.413 29.370 29.700 0.139 0.000 0.948 62 E HN 0.343 8.799 8.360 0.160 0.000 0.444 63 G N 3.659 112.491 108.800 0.053 0.000 2.175 63 G HA2 -0.501 3.469 3.960 0.016 0.000 0.244 63 G HA3 -0.501 3.474 3.960 0.024 0.000 0.244 63 G C -0.881 174.034 174.900 0.026 0.000 0.982 63 G CA -0.010 45.106 45.100 0.028 0.000 0.641 63 G HN 0.524 8.845 8.290 0.052 0.000 0.527 64 D N -0.635 119.790 120.400 0.042 0.000 2.442 64 D HA 0.301 4.953 4.640 0.020 0.000 0.254 64 D C -1.932 174.386 176.300 0.029 0.000 1.069 64 D CA -1.097 52.924 54.000 0.035 0.000 1.017 64 D CB 2.617 43.447 40.800 0.048 0.000 1.172 64 D HN -0.489 7.859 8.370 0.063 0.060 0.561 65 T N -0.704 113.860 114.554 0.017 0.000 2.929 65 T HA 0.461 4.965 4.350 -0.012 -0.161 0.284 65 T C -0.564 174.157 174.700 0.034 0.000 1.014 65 T CA -1.825 60.275 62.100 -0.001 0.000 1.051 65 T CB 1.245 70.092 68.868 -0.034 0.000 1.028 65 T HN 0.018 8.267 8.240 0.016 0.000 0.485 66 V N 1.754 121.699 119.914 0.051 0.000 2.638 66 V HA 0.342 4.526 4.120 0.107 0.000 0.306 66 V C -2.171 174.047 176.094 0.205 0.000 1.052 66 V CA -2.949 59.429 62.300 0.130 0.000 0.885 66 V CB 2.152 34.081 31.823 0.177 0.000 0.999 66 V HN 0.204 8.276 8.190 0.008 0.123 0.424 67 L N 4.230 125.573 121.223 0.200 0.000 2.431 67 L HA 0.164 4.723 4.340 0.364 0.000 0.260 67 L C 0.240 177.301 176.870 0.318 0.000 1.098 67 L CA -1.246 53.764 54.840 0.285 0.000 0.800 67 L CB 2.289 44.437 42.059 0.149 0.000 1.210 67 L HN 0.204 8.520 8.230 0.143 0.000 0.465 68 S N -1.311 114.560 115.700 0.285 0.000 2.558 68 S HA -0.291 4.239 4.470 -0.150 -0.149 0.288 68 S C 1.419 176.032 174.600 0.021 0.000 1.318 68 S CA 2.446 60.657 58.200 0.018 0.000 1.056 68 S CB 0.346 63.530 63.200 -0.027 0.000 0.853 68 S HN 0.350 8.870 8.310 0.350 0.000 0.505 69 G N 4.760 113.545 108.800 -0.023 0.000 2.166 69 G HA2 -0.460 3.492 3.960 -0.013 0.000 0.260 69 G HA3 -0.460 3.502 3.960 0.003 0.000 0.260 69 G C -0.697 174.221 174.900 0.029 0.000 0.986 69 G CA 0.769 45.868 45.100 -0.000 0.000 0.683 69 G HN 0.197 8.441 8.290 -0.077 0.000 0.527 70 E N 0.272 120.504 120.200 0.053 0.000 2.299 70 E HA -0.103 4.285 4.350 0.064 0.000 0.272 70 E C -1.026 175.615 176.600 0.068 0.000 1.043 70 E CA -0.730 55.713 56.400 0.072 0.000 0.895 70 E CB 0.535 30.300 29.700 0.109 0.000 1.011 70 E HN -0.486 7.843 8.360 0.056 0.065 0.432 71 L N 7.994 129.253 121.223 0.059 0.000 2.385 71 L HA -0.025 4.504 4.340 0.061 -0.152 0.281 71 L C -0.703 176.218 176.870 0.084 0.000 1.106 71 L CA 0.134 55.011 54.840 0.061 0.000 0.856 71 L CB 0.169 42.254 42.059 0.043 0.000 1.186 71 L HN 0.431 8.692 8.230 0.051 0.000 0.453 72 L N 4.585 125.881 121.223 0.122 0.000 2.375 72 L HA 0.164 4.602 4.340 0.164 0.000 0.215 72 L C -0.094 176.871 176.870 0.157 0.000 1.108 72 L CA 0.541 55.494 54.840 0.189 0.000 0.830 72 L CB 0.448 42.691 42.059 0.306 0.000 0.959 72 L HN 0.156 8.456 8.230 0.118 0.000 0.457 73 G N -5.214 103.659 108.800 0.122 0.000 2.320 73 G HA2 0.082 4.166 3.960 0.021 0.000 0.296 73 G HA3 0.082 4.099 3.960 0.080 -0.010 0.296 73 G C -3.074 171.867 174.900 0.069 0.000 1.306 73 G CA 0.573 45.715 45.100 0.071 0.000 0.836 73 G HN -0.836 7.493 8.290 0.116 0.030 0.517 74 K N -2.278 118.151 120.400 0.047 0.000 2.477 74 K HA 0.544 4.894 4.320 0.050 0.000 0.255 74 K C -2.107 174.518 176.600 0.042 0.000 0.952 74 K CA -1.416 54.897 56.287 0.042 0.000 0.826 74 K CB 4.293 36.807 32.500 0.024 0.000 1.331 74 K HN -0.139 8.128 8.250 0.029 0.000 0.437 75 L N 0.637 121.884 121.223 0.040 0.000 2.399 75 L HA 0.232 4.598 4.340 0.044 0.000 0.265 75 L C -0.529 176.356 176.870 0.024 0.000 1.089 75 L CA -0.064 54.799 54.840 0.038 0.000 0.802 75 L CB 2.090 44.172 42.059 0.039 0.000 1.180 75 L HN 0.023 8.276 8.230 0.038 0.000 0.454 76 T N 4.681 119.248 114.554 0.021 0.000 2.937 76 T HA 0.242 4.599 4.350 0.012 0.000 0.283 76 T C -0.860 173.848 174.700 0.014 0.000 1.012 76 T CA -1.391 60.717 62.100 0.014 0.000 0.997 76 T CB 1.024 69.898 68.868 0.011 0.000 1.136 76 T HN 0.159 8.414 8.240 0.025 0.000 0.551 77 E N 0.932 121.138 120.200 0.010 0.000 2.354 77 E HA 0.013 4.369 4.350 0.010 0.000 0.269 77 E C -0.237 176.368 176.600 0.009 0.000 1.036 77 E CA 0.440 56.846 56.400 0.009 0.000 0.876 77 E CB 0.694 30.398 29.700 0.007 0.000 1.009 77 E HN 0.214 8.580 8.360 0.008 0.000 0.416 78 G N 0.341 109.147 108.800 0.009 0.000 2.613 78 G HA2 0.213 4.179 3.960 0.009 0.000 0.303 78 G HA3 0.213 4.179 3.960 0.009 0.000 0.303 78 G C -1.042 173.862 174.900 0.007 0.000 1.312 78 G CA -0.601 44.504 45.100 0.009 0.000 1.036 78 G HN 0.181 8.477 8.290 0.009 0.000 0.513 79 G N 0.000 108.804 108.800 0.006 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 79 G CA 0.000 45.103 45.100 0.005 0.000 0.502 79 G HN 0.000 8.294 8.290 0.007 0.000 0.925