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 1f3c_2_B DATA FIRST_RESID 1 DATA SEQUENCE MCDRKAVIKN ADMSEEMQQD SVECATQALE KYNIEKDIAA HIKKEFDKKY DATA SEQUENCE NPTWHCIVGR NFGSYVTHET KHFIYFYLGQ VAILLFKSG 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 C N 4.320 123.615 119.300 -0.007 0.000 2.503 2 C HA -0.060 4.395 4.460 -0.008 0.000 0.285 2 C C 0.070 175.052 174.990 -0.013 0.000 1.473 2 C CA -0.618 58.394 59.018 -0.009 0.000 1.708 2 C CB 0.056 27.791 27.740 -0.009 0.000 1.638 2 C HN 0.244 8.471 8.230 -0.005 0.000 0.585 3 D N -3.472 116.920 120.400 -0.013 0.000 3.059 3 D HA -0.323 4.308 4.640 -0.014 0.000 0.213 3 D C -1.037 175.251 176.300 -0.020 0.000 1.144 3 D CA 1.693 55.684 54.000 -0.015 0.000 0.975 3 D CB -0.088 40.702 40.800 -0.016 0.000 1.125 3 D HN 0.241 8.453 8.370 -0.010 0.152 0.412 4 R N -1.516 118.971 120.500 -0.022 0.000 3.057 4 R HA 0.148 4.459 4.340 -0.048 0.000 0.291 4 R C -1.142 175.145 176.300 -0.021 0.000 1.394 4 R CA -1.280 54.799 56.100 -0.035 0.000 1.630 4 R CB -0.477 29.798 30.300 -0.043 0.000 1.268 4 R HN -0.195 7.972 8.270 -0.016 0.093 0.621 5 K N 2.567 122.964 120.400 -0.007 0.000 2.316 5 K HA -0.078 4.252 4.320 0.016 0.000 0.289 5 K C -1.488 175.140 176.600 0.046 0.000 1.070 5 K CA 0.016 56.312 56.287 0.015 0.000 0.928 5 K CB 0.200 32.706 32.500 0.010 0.000 1.039 5 K HN 0.038 8.283 8.250 -0.009 0.000 0.480 6 A N 2.760 125.621 122.820 0.068 0.000 2.366 6 A HA 0.055 4.532 4.320 0.127 -0.080 0.288 6 A C -2.817 174.853 177.584 0.143 0.000 1.012 6 A CA -0.059 52.065 52.037 0.145 0.000 0.554 6 A CB 0.906 20.072 19.000 0.276 0.000 1.527 6 A HN -0.072 8.109 8.150 0.053 0.000 0.659 7 V N -2.899 117.137 119.914 0.203 0.000 3.020 7 V HA 0.237 4.415 4.120 0.098 0.000 0.275 7 V C -0.793 175.371 176.094 0.116 0.000 0.868 7 V CA -0.685 61.705 62.300 0.148 0.000 1.087 7 V CB 1.469 33.400 31.823 0.179 0.000 0.954 7 V HN 0.183 8.577 8.190 0.289 -0.031 0.495 8 I N 5.578 126.216 120.570 0.114 0.000 2.993 8 I HA -0.364 4.042 4.170 0.145 -0.149 0.301 8 I C 0.370 176.483 176.117 -0.007 0.000 1.229 8 I CA 1.953 63.301 61.300 0.080 0.000 1.435 8 I CB 0.342 38.370 38.000 0.046 0.000 1.328 8 I HN 0.272 8.539 8.210 0.094 0.000 0.584 9 K N 4.327 124.694 120.400 -0.055 0.000 2.618 9 K HA 0.114 4.433 4.320 -0.002 0.000 0.205 9 K C -0.620 176.018 176.600 0.063 0.000 1.445 9 K CA -0.053 56.222 56.287 -0.021 0.000 1.034 9 K CB 2.165 34.627 32.500 -0.063 0.000 1.209 9 K HN 0.696 8.796 8.250 -0.074 0.107 0.627 10 N N -0.523 118.219 118.700 0.069 0.000 2.884 10 N HA 0.047 4.805 4.740 0.030 0.000 0.211 10 N C -2.381 172.971 175.510 -0.264 0.000 1.442 10 N CA 0.614 53.691 53.050 0.046 0.000 0.757 10 N CB 2.153 40.810 38.487 0.284 0.000 1.461 10 N HN -0.356 8.036 8.380 0.020 0.000 0.557 11 A N 1.027 123.736 122.820 -0.185 0.000 2.337 11 A HA 0.592 4.874 4.320 -0.455 -0.235 0.331 11 A C -1.444 176.073 177.584 -0.111 0.000 1.137 11 A CA -1.105 50.795 52.037 -0.228 0.000 0.807 11 A CB 2.477 21.442 19.000 -0.058 0.000 1.250 11 A HN 0.030 8.136 8.150 -0.074 0.000 0.468 12 D N 0.651 121.047 120.400 -0.008 0.000 2.740 12 D HA 0.192 4.917 4.640 0.143 0.000 0.305 12 D C -2.197 174.211 176.300 0.179 0.000 1.583 12 D CA 0.529 54.648 54.000 0.199 0.000 0.790 12 D CB 1.492 42.627 40.800 0.558 0.000 1.187 12 D HN 0.469 8.699 8.370 -0.049 0.111 0.447 13 M N -2.358 117.316 119.600 0.123 0.000 2.796 13 M HA 0.535 5.152 4.480 0.089 -0.085 0.303 13 M C -1.807 174.553 176.300 0.100 0.000 1.240 13 M CA -1.309 54.068 55.300 0.128 0.000 0.831 13 M CB 3.901 36.634 32.600 0.222 0.000 1.750 13 M HN -0.775 7.566 8.290 0.086 0.000 0.484 14 S N 1.045 116.814 115.700 0.114 0.000 2.558 14 S HA -0.147 4.363 4.470 0.067 0.000 0.288 14 S C 0.817 175.461 174.600 0.074 0.000 1.318 14 S CA 0.431 58.685 58.200 0.089 0.000 1.056 14 S CB 0.810 64.074 63.200 0.106 0.000 0.853 14 S HN 0.227 8.626 8.310 0.149 0.000 0.505 15 E N 7.039 127.268 120.200 0.049 0.000 2.035 15 E HA -0.416 4.137 4.350 0.020 -0.190 0.204 15 E C 1.716 178.332 176.600 0.028 0.000 1.025 15 E CA 4.668 61.085 56.400 0.029 0.000 0.835 15 E CB -0.045 29.668 29.700 0.021 0.000 0.764 15 E HN 0.597 8.899 8.360 0.046 0.086 0.457 16 E N -2.563 117.660 120.200 0.038 0.000 2.219 16 E HA -0.314 4.049 4.350 0.023 0.000 0.198 16 E C 1.924 178.555 176.600 0.052 0.000 0.998 16 E CA 2.595 59.019 56.400 0.040 0.000 0.818 16 E CB -1.004 28.727 29.700 0.051 0.000 0.741 16 E HN 0.433 8.818 8.360 0.042 0.000 0.477 17 M N -0.943 118.701 119.600 0.073 0.000 2.236 17 M HA -0.103 4.403 4.480 0.042 0.000 0.266 17 M C 1.951 178.308 176.300 0.093 0.000 1.070 17 M CA 1.336 56.687 55.300 0.085 0.000 1.137 17 M CB -0.664 32.033 32.600 0.162 0.000 1.378 17 M HN -0.611 7.575 8.290 0.080 0.151 0.426 18 Q N -1.383 118.449 119.800 0.053 0.000 2.123 18 Q HA -0.300 4.045 4.340 0.009 0.000 0.199 18 Q C 2.588 178.502 176.000 -0.142 0.000 0.966 18 Q CA 3.169 58.957 55.803 -0.024 0.000 0.845 18 Q CB -0.798 27.922 28.738 -0.029 0.000 0.907 18 Q HN 0.572 8.671 8.270 0.054 0.204 0.439 19 Q N -0.662 119.087 119.800 -0.085 0.000 2.137 19 Q HA -0.198 4.034 4.340 -0.180 0.000 0.198 19 Q C 2.518 178.471 176.000 -0.079 0.000 0.960 19 Q CA 2.977 58.715 55.803 -0.108 0.000 0.847 19 Q CB -0.306 28.399 28.738 -0.055 0.000 0.915 19 Q HN 0.256 8.506 8.270 -0.034 0.000 0.448 20 D N -0.490 119.903 120.400 -0.011 0.000 2.224 20 D HA -0.198 4.444 4.640 0.003 0.000 0.205 20 D C 2.099 178.452 176.300 0.088 0.000 0.965 20 D CA 2.956 56.970 54.000 0.024 0.000 0.852 20 D CB -0.482 40.356 40.800 0.064 0.000 0.947 20 D HN -0.370 7.925 8.370 0.005 0.077 0.494 21 S N 0.717 116.533 115.700 0.192 0.000 2.355 21 S HA -0.251 4.919 4.470 1.167 0.000 0.222 21 S C 1.897 176.578 174.600 0.134 0.000 1.031 21 S CA 3.632 62.114 58.200 0.470 0.000 0.993 21 S CB -0.061 63.291 63.200 0.253 0.000 0.859 21 S HN -0.388 7.856 8.310 0.098 0.124 0.453 22 V N 2.711 122.373 119.914 -0.420 0.000 2.282 22 V HA -0.639 3.116 4.120 -0.608 0.000 0.249 22 V C 1.727 177.822 176.094 0.002 0.000 1.057 22 V CA 4.566 66.560 62.300 -0.510 0.000 1.032 22 V CB -0.173 31.263 31.823 -0.646 0.000 0.645 22 V HN -0.474 7.419 8.190 -0.496 0.000 0.447 23 E N -1.218 118.976 120.200 -0.009 0.000 2.118 23 E HA -0.328 4.034 4.350 0.020 0.000 0.195 23 E C 2.522 179.179 176.600 0.096 0.000 0.992 23 E CA 2.776 59.195 56.400 0.032 0.000 0.804 23 E CB -0.387 29.317 29.700 0.005 0.000 0.741 23 E HN -0.438 7.886 8.360 -0.058 0.002 0.458 24 C N -0.722 118.684 119.300 0.177 0.000 2.440 24 C HA -0.348 4.246 4.460 0.222 0.000 0.278 24 C C 1.575 176.727 174.990 0.271 0.000 1.295 24 C CA 3.320 62.501 59.018 0.271 0.000 1.738 24 C CB -1.530 26.474 27.740 0.440 0.000 1.987 24 C HN -0.388 7.850 8.230 0.188 0.105 0.492 25 A N -1.250 121.746 122.820 0.292 0.000 2.015 25 A HA -0.193 4.238 4.320 0.186 0.000 0.219 25 A C 1.323 178.956 177.584 0.082 0.000 1.163 25 A CA 2.956 55.132 52.037 0.231 0.000 0.646 25 A CB -0.522 18.729 19.000 0.419 0.000 0.806 25 A HN 0.259 8.495 8.150 0.338 0.117 0.448 26 T N 1.311 115.913 114.554 0.080 0.000 2.857 26 T HA -0.404 3.941 4.350 -0.008 0.000 0.266 26 T C 2.022 176.675 174.700 -0.079 0.000 1.048 26 T CA 5.129 67.231 62.100 0.003 0.000 1.139 26 T CB -0.446 68.431 68.868 0.016 0.000 0.874 26 T HN -0.041 8.133 8.240 0.129 0.144 0.455 27 Q N 1.306 121.066 119.800 -0.068 0.000 2.084 27 Q HA -0.352 3.939 4.340 -0.083 0.000 0.202 27 Q C 2.378 178.026 176.000 -0.585 0.000 0.978 27 Q CA 3.346 59.073 55.803 -0.126 0.000 0.844 27 Q CB -0.271 28.597 28.738 0.216 0.000 0.898 27 Q HN 0.095 8.277 8.270 0.022 0.101 0.426 28 A N -1.728 120.530 122.820 -0.938 0.000 2.014 28 A HA -0.135 3.527 4.320 -1.096 0.000 0.218 28 A C 1.898 179.350 177.584 -0.220 0.000 1.163 28 A CA 2.320 53.865 52.037 -0.820 0.000 0.652 28 A CB -0.486 18.288 19.000 -0.376 0.000 0.808 28 A HN -0.409 7.408 8.150 -0.556 0.000 0.449 29 L N -1.403 119.707 121.223 -0.189 0.000 2.044 29 L HA -0.213 4.201 4.340 -0.055 -0.107 0.205 29 L C 1.888 178.671 176.870 -0.144 0.000 1.075 29 L CA 3.178 57.954 54.840 -0.107 0.000 0.747 29 L CB 0.139 42.151 42.059 -0.078 0.000 0.903 29 L HN -0.488 7.479 8.230 -0.201 0.142 0.435 30 E N -2.772 117.320 120.200 -0.181 0.000 2.208 30 E HA -0.205 4.071 4.350 -0.123 0.000 0.193 30 E C 1.562 178.006 176.600 -0.260 0.000 0.988 30 E CA 2.176 58.474 56.400 -0.170 0.000 0.828 30 E CB 0.236 29.858 29.700 -0.131 0.000 0.763 30 E HN 0.015 8.158 8.360 -0.181 0.108 0.478 31 K N -3.669 116.441 120.400 -0.483 0.000 2.211 31 K HA -0.075 3.949 4.320 -0.493 0.000 0.201 31 K C -0.443 175.605 176.600 -0.919 0.000 1.052 31 K CA 1.733 57.524 56.287 -0.826 0.000 0.973 31 K CB 1.636 33.367 32.500 -1.283 0.000 0.766 31 K HN -0.558 7.363 8.250 -0.500 0.028 0.466 32 Y N -5.664 114.602 120.300 -0.056 0.000 2.625 32 Y HA 0.163 4.698 4.550 -0.024 0.000 0.338 32 Y C -1.745 174.122 175.900 -0.055 0.000 1.123 32 Y CA -2.187 55.889 58.100 -0.040 0.000 1.046 32 Y CB 2.488 40.935 38.460 -0.021 0.000 1.299 32 Y HN -0.419 7.402 8.280 -0.448 0.190 0.464 33 N N -0.265 118.510 118.700 0.125 0.000 2.365 33 N HA 0.151 4.905 4.740 0.024 0.000 0.257 33 N C -1.748 173.780 175.510 0.029 0.000 1.287 33 N CA -0.282 52.794 53.050 0.044 0.000 0.882 33 N CB 1.625 40.122 38.487 0.016 0.000 1.250 33 N HN 0.225 8.695 8.380 0.151 0.000 0.507 34 I N 0.712 121.308 120.570 0.044 0.000 2.330 34 I HA 0.179 4.343 4.170 -0.010 0.000 0.286 34 I C 0.378 176.477 176.117 -0.030 0.000 1.025 34 I CA -2.938 58.361 61.300 -0.002 0.000 1.197 34 I CB -1.230 36.762 38.000 -0.012 0.000 1.358 34 I HN -0.177 8.029 8.210 0.100 0.065 0.467 35 E N 8.581 128.748 120.200 -0.055 0.000 2.160 35 E HA -0.577 3.711 4.350 -0.103 0.000 0.237 35 E C 1.659 178.213 176.600 -0.078 0.000 1.069 35 E CA 3.844 60.189 56.400 -0.092 0.000 0.950 35 E CB -0.844 28.778 29.700 -0.131 0.000 0.832 35 E HN 0.644 8.973 8.360 -0.051 0.000 0.496 36 K N -2.428 117.931 120.400 -0.068 0.000 2.059 36 K HA -0.430 3.860 4.320 -0.050 0.000 0.212 36 K C 1.987 178.549 176.600 -0.064 0.000 1.050 36 K CA 3.598 59.851 56.287 -0.056 0.000 0.927 36 K CB -0.867 31.606 32.500 -0.046 0.000 0.714 36 K HN 0.142 8.353 8.250 -0.066 0.000 0.447 37 D N -0.621 119.726 120.400 -0.087 0.000 2.108 37 D HA -0.233 4.292 4.640 -0.192 0.000 0.190 37 D C 2.178 178.404 176.300 -0.124 0.000 0.995 37 D CA 2.898 56.797 54.000 -0.169 0.000 0.834 37 D CB -0.268 40.400 40.800 -0.220 0.000 0.967 37 D HN -0.864 7.394 8.370 -0.074 0.068 0.446 38 I N -0.413 120.143 120.570 -0.024 0.000 2.145 38 I HA -0.634 3.622 4.170 0.143 0.000 0.244 38 I C 2.161 178.313 176.117 0.058 0.000 1.075 38 I CA 4.077 65.410 61.300 0.054 0.000 1.332 38 I CB -0.409 37.602 38.000 0.017 0.000 1.033 38 I HN 0.202 8.287 8.210 -0.020 0.112 0.410 39 A N -1.276 121.551 122.820 0.012 0.000 1.940 39 A HA -0.276 4.068 4.320 0.040 0.000 0.219 39 A C 1.919 179.536 177.584 0.054 0.000 1.176 39 A CA 2.793 54.846 52.037 0.027 0.000 0.631 39 A CB -0.703 18.296 19.000 -0.002 0.000 0.814 39 A HN 0.288 8.425 8.150 -0.021 0.000 0.446 40 A N -0.917 121.919 122.820 0.027 0.000 1.832 40 A HA -0.408 3.927 4.320 0.024 0.000 0.214 40 A C 1.023 178.660 177.584 0.088 0.000 1.204 40 A CA 3.030 55.080 52.037 0.022 0.000 0.606 40 A CB -0.700 18.274 19.000 -0.043 0.000 0.849 40 A HN -0.116 7.898 8.150 -0.007 0.132 0.445 41 H N 0.566 119.614 119.070 -0.037 0.000 2.272 41 H HA -0.439 4.139 4.556 0.037 0.000 0.289 41 H C 2.165 177.563 175.328 0.117 0.000 1.100 41 H CA 3.554 59.641 56.048 0.066 0.000 1.209 41 H CB 0.080 30.005 29.762 0.271 0.000 1.348 41 H HN -0.017 8.301 8.280 0.062 0.000 0.481 42 I N -0.720 120.159 120.570 0.514 0.000 2.058 42 I HA -0.523 3.997 4.170 0.583 0.000 0.235 42 I C 2.000 178.278 176.117 0.269 0.000 1.053 42 I CA 4.177 65.740 61.300 0.438 0.000 1.313 42 I CB -0.119 38.070 38.000 0.315 0.000 1.039 42 I HN 0.059 8.532 8.210 0.438 0.000 0.396 43 K N -0.736 119.762 120.400 0.164 0.000 2.097 43 K HA -0.505 3.888 4.320 0.121 0.000 0.214 43 K C 2.379 179.067 176.600 0.146 0.000 1.052 43 K CA 3.232 59.600 56.287 0.136 0.000 0.932 43 K CB -0.672 31.888 32.500 0.100 0.000 0.716 43 K HN -0.558 7.780 8.250 0.146 0.000 0.455 44 K N -1.962 118.493 120.400 0.092 0.000 2.002 44 K HA -0.342 4.017 4.320 0.066 0.000 0.209 44 K C 2.275 178.885 176.600 0.017 0.000 1.048 44 K CA 3.816 60.130 56.287 0.045 0.000 0.930 44 K CB -0.030 32.465 32.500 -0.009 0.000 0.714 44 K HN 0.123 8.422 8.250 0.087 0.003 0.438 45 E N -0.591 119.594 120.200 -0.026 0.000 2.153 45 E HA -0.281 3.989 4.350 -0.133 0.000 0.194 45 E C 2.403 178.935 176.600 -0.113 0.000 0.988 45 E CA 2.874 59.216 56.400 -0.098 0.000 0.811 45 E CB -0.438 29.180 29.700 -0.137 0.000 0.746 45 E HN -0.152 8.195 8.360 -0.021 0.000 0.466 46 F N -0.221 119.616 119.950 -0.189 0.000 2.113 46 F HA -0.490 3.958 4.527 -0.132 0.000 0.297 46 F C 1.514 177.164 175.800 -0.249 0.000 1.103 46 F CA 4.699 62.472 58.000 -0.378 0.000 1.248 46 F CB 0.274 38.692 39.000 -0.970 0.000 0.999 46 F HN 0.467 8.681 8.300 0.196 0.204 0.475 47 D N -1.360 119.139 120.400 0.166 0.000 2.149 47 D HA -0.408 4.753 4.640 0.759 -0.066 0.198 47 D C 2.217 178.639 176.300 0.203 0.000 0.990 47 D CA 3.695 57.930 54.000 0.392 0.000 0.839 47 D CB -0.344 40.643 40.800 0.313 0.000 0.948 47 D HN 0.053 8.522 8.370 0.164 0.000 0.460 48 K N -2.367 118.061 120.400 0.046 0.000 2.323 48 K HA -0.045 4.282 4.320 0.012 0.000 0.197 48 K C 1.821 178.331 176.600 -0.150 0.000 1.043 48 K CA 0.426 56.694 56.287 -0.031 0.000 0.997 48 K CB 0.353 32.820 32.500 -0.054 0.000 0.807 48 K HN -0.599 7.651 8.250 0.021 0.013 0.497 49 K N -2.438 117.773 120.400 -0.315 0.000 2.400 49 K HA -0.067 3.939 4.320 -0.524 0.000 0.194 49 K C 0.387 176.398 176.600 -0.980 0.000 1.033 49 K CA 1.719 57.572 56.287 -0.725 0.000 1.021 49 K CB 0.541 32.394 32.500 -1.079 0.000 0.808 49 K HN 0.122 7.978 8.250 -0.247 0.246 0.505 50 Y N -5.120 115.147 120.300 -0.054 0.000 3.324 50 Y HA 0.097 4.675 4.550 0.048 0.000 0.187 50 Y C -0.962 175.066 175.900 0.214 0.000 0.920 50 Y CA 0.464 58.630 58.100 0.112 0.000 1.710 50 Y CB 2.559 41.192 38.460 0.289 0.000 1.461 50 Y HN -0.045 8.179 8.280 -0.017 0.046 0.360 51 N N -0.402 118.660 118.700 0.604 0.000 6.519 51 N HA 0.092 5.090 4.740 0.269 -0.096 0.115 51 N C -3.510 172.244 175.510 0.406 0.000 0.957 51 N CA -0.985 52.289 53.050 0.372 0.000 1.205 51 N CB 0.815 39.424 38.487 0.202 0.000 1.393 51 N HN -0.565 8.397 8.380 0.970 0.000 1.202 52 P HA -0.042 4.650 4.420 0.453 0.000 0.271 52 P C -1.324 175.969 177.300 -0.012 0.000 1.233 52 P CA 0.289 63.529 63.100 0.235 0.000 0.795 52 P CB 0.993 32.803 31.700 0.182 0.000 0.936 53 T N 0.154 114.683 114.554 -0.042 0.000 2.758 53 T HA 0.275 4.728 4.350 0.172 0.000 0.285 53 T C -1.121 173.622 174.700 0.073 0.000 0.981 53 T CA -0.937 61.204 62.100 0.069 0.000 0.965 53 T CB 1.139 70.036 68.868 0.048 0.000 0.927 53 T HN -0.404 7.805 8.240 -0.052 0.000 0.448 54 W N 7.762 129.131 121.300 0.115 0.000 2.331 54 W HA 0.080 4.775 4.660 0.058 0.000 0.306 54 W C -0.937 175.578 176.519 -0.006 0.000 1.162 54 W CA -0.751 56.631 57.345 0.061 0.000 1.232 54 W CB 0.328 29.783 29.460 -0.009 0.000 1.235 54 W HN 0.462 8.973 8.180 0.553 0.000 0.479 55 H N 4.644 123.460 119.070 -0.424 0.000 2.690 55 H HA 0.192 4.543 4.556 -0.342 0.000 0.289 55 H C -1.231 173.785 175.328 -0.520 0.000 1.089 55 H CA -1.238 54.374 56.048 -0.727 0.000 1.299 55 H CB 0.073 28.809 29.762 -1.710 0.000 1.405 55 H HN 0.927 8.982 8.280 -0.181 0.117 0.463 56 C N 3.809 123.101 119.300 -0.014 0.000 3.044 56 C HA 1.130 5.891 4.460 0.197 -0.184 0.315 56 C C -2.050 173.014 174.990 0.123 0.000 1.320 56 C CA -2.944 56.135 59.018 0.102 0.000 1.582 56 C CB 3.335 31.110 27.740 0.059 0.000 2.039 56 C HN -0.020 8.209 8.230 -0.001 0.000 0.466 57 I N -1.159 119.498 120.570 0.145 0.000 3.195 57 I HA 0.292 4.497 4.170 0.058 0.000 0.313 57 I C -2.605 173.523 176.117 0.019 0.000 1.237 57 I CA -1.153 60.209 61.300 0.104 0.000 0.963 57 I CB 4.581 42.707 38.000 0.210 0.000 1.278 57 I HN 0.572 8.761 8.210 0.166 0.120 0.460 58 V N 1.632 121.471 119.914 -0.126 0.000 2.737 58 V HA 0.755 4.926 4.120 -0.178 -0.158 0.298 58 V C -1.843 173.987 176.094 -0.439 0.000 1.163 58 V CA -1.453 60.713 62.300 -0.224 0.000 0.925 58 V CB 2.914 34.652 31.823 -0.141 0.000 1.037 58 V HN 0.170 8.271 8.190 -0.149 0.000 0.433 59 G N 5.830 114.251 108.800 -0.633 0.000 2.788 59 G HA2 0.547 4.503 3.960 -0.416 0.000 0.293 59 G HA3 0.547 3.775 3.960 -1.221 0.000 0.293 59 G C -3.219 171.544 174.900 -0.228 0.000 1.392 59 G CA -0.217 44.490 45.100 -0.656 0.000 0.810 59 G HN -0.282 7.628 8.290 -0.468 0.100 0.508 60 R N -3.492 116.987 120.500 -0.036 0.000 2.569 60 R HA 0.221 4.777 4.340 0.360 0.000 0.429 60 R C -1.138 175.307 176.300 0.241 0.000 0.994 60 R CA -0.057 56.152 56.100 0.181 0.000 1.089 60 R CB -0.074 30.272 30.300 0.076 0.000 1.420 60 R HN 0.219 8.438 8.270 -0.086 0.000 0.615 61 N N -2.438 116.454 118.700 0.319 0.000 3.514 61 N HA -0.124 4.760 4.740 0.240 0.000 0.141 61 N C -1.140 174.573 175.510 0.338 0.000 1.024 61 N CA 0.219 53.428 53.050 0.266 0.000 2.902 61 N CB -0.029 38.550 38.487 0.154 0.000 1.202 61 N HN -0.230 8.410 8.380 0.433 0.000 0.789 62 F N 0.144 120.152 119.950 0.097 0.000 2.656 62 F HA 0.595 5.158 4.527 0.059 0.000 0.394 62 F C -0.384 175.468 175.800 0.087 0.000 1.168 62 F CA -2.698 55.349 58.000 0.079 0.000 1.135 62 F CB 0.249 39.295 39.000 0.077 0.000 1.480 62 F HN -0.493 8.476 8.300 1.115 0.000 0.500 63 G N 0.960 109.508 108.800 -0.419 0.000 3.881 63 G HA2 0.106 3.745 3.960 -0.535 0.000 0.319 63 G HA3 0.106 3.929 3.960 -0.228 0.000 0.319 63 G C -1.471 173.110 174.900 -0.532 0.000 1.472 63 G CA 0.157 44.965 45.100 -0.486 0.000 0.851 63 G HN 0.110 8.319 8.290 -0.136 0.000 0.495 64 S N 3.173 118.285 115.700 -0.981 0.000 2.531 64 S HA -0.192 4.139 4.470 -0.233 0.000 0.279 64 S C -0.520 173.919 174.600 -0.267 0.000 1.305 64 S CA 0.422 58.320 58.200 -0.504 0.000 1.058 64 S CB 0.702 63.612 63.200 -0.483 0.000 0.899 64 S HN 0.032 7.298 8.310 -1.740 0.000 0.493 65 Y N 7.164 127.308 120.300 -0.261 0.000 2.544 65 Y HA 0.202 4.611 4.550 -0.236 0.000 0.347 65 Y C -1.443 174.312 175.900 -0.243 0.000 1.089 65 Y CA -0.599 57.365 58.100 -0.226 0.000 1.230 65 Y CB 0.210 38.566 38.460 -0.173 0.000 1.101 65 Y HN 0.221 8.482 8.280 -0.033 0.000 0.641 66 V N -0.278 119.337 119.914 -0.498 0.000 3.096 66 V HA 0.349 4.187 4.120 -0.470 0.000 0.319 66 V C -1.464 174.044 176.094 -0.977 0.000 1.103 66 V CA -2.321 59.584 62.300 -0.658 0.000 1.016 66 V CB 2.454 33.824 31.823 -0.755 0.000 1.090 66 V HN -0.506 7.408 8.190 -0.460 0.000 0.449 67 T N 2.713 116.703 114.554 -0.939 0.000 2.797 67 T HA 0.310 4.090 4.350 -0.951 0.000 0.279 67 T C -1.143 173.035 174.700 -0.871 0.000 0.991 67 T CA -0.239 61.358 62.100 -0.838 0.000 0.979 67 T CB 1.134 69.726 68.868 -0.460 0.000 0.943 67 T HN 0.018 7.765 8.240 -0.821 0.000 0.444 68 H N 3.465 121.982 119.070 -0.923 0.000 2.490 68 H HA 0.126 4.376 4.556 -0.510 0.000 0.354 68 H C -1.059 174.098 175.328 -0.285 0.000 1.365 68 H CA -1.408 54.303 56.048 -0.563 0.000 1.413 68 H CB 1.511 31.057 29.762 -0.360 0.000 1.631 68 H HN 0.224 7.997 8.280 -0.845 0.000 0.607 69 E N -2.309 117.749 120.200 -0.237 0.000 3.653 69 E HA 0.150 4.287 4.350 -0.356 0.000 0.275 69 E C -1.681 174.745 176.600 -0.290 0.000 1.139 69 E CA -0.132 56.100 56.400 -0.280 0.000 1.227 69 E CB -0.144 29.470 29.700 -0.143 0.000 1.277 69 E HN 0.456 8.732 8.360 -0.140 0.000 0.394 70 T N -1.472 112.827 114.554 -0.426 0.000 2.544 70 T HA -0.057 4.111 4.350 -0.303 0.000 0.185 70 T C -1.745 172.696 174.700 -0.432 0.000 1.756 70 T CA 0.822 62.693 62.100 -0.382 0.000 0.894 70 T CB 0.135 68.778 68.868 -0.375 0.000 2.280 70 T HN -0.150 7.690 8.240 -0.666 0.000 0.336 71 K N -0.692 119.345 120.400 -0.606 0.000 2.887 71 K HA 0.283 4.692 4.320 -0.167 -0.189 0.165 71 K C -1.135 175.247 176.600 -0.364 0.000 1.121 71 K CA 0.022 56.066 56.287 -0.406 0.000 1.128 71 K CB -0.120 32.190 32.500 -0.316 0.000 0.763 71 K HN -0.087 7.608 8.250 -0.925 0.000 0.422 72 H N -0.959 118.146 119.070 0.059 0.000 2.587 72 H HA 0.232 4.916 4.556 0.214 0.000 0.245 72 H C -1.752 173.752 175.328 0.293 0.000 1.238 72 H CA -0.744 55.366 56.048 0.102 0.000 0.963 72 H CB 0.327 29.855 29.762 -0.391 0.000 1.904 72 H HN -0.090 8.025 8.280 -0.275 0.000 0.584 73 F N 3.440 123.540 119.950 0.250 0.000 2.366 73 F HA 0.622 5.612 4.527 0.361 -0.246 0.357 73 F C -2.520 173.446 175.800 0.277 0.000 1.107 73 F CA -2.712 55.470 58.000 0.303 0.000 1.208 73 F CB 0.313 39.497 39.000 0.307 0.000 1.464 73 F HN -0.297 8.237 8.300 0.391 0.000 0.501 74 I N 6.508 127.094 120.570 0.027 0.000 2.359 74 I HA 0.248 4.309 4.170 -0.182 0.000 0.284 74 I C -3.260 172.977 176.117 0.200 0.000 1.018 74 I CA -1.355 59.943 61.300 -0.003 0.000 1.173 74 I CB 1.722 39.800 38.000 0.130 0.000 1.326 74 I HN 0.838 9.120 8.210 0.251 0.078 0.462 75 Y N 10.776 130.970 120.300 -0.176 0.000 2.326 75 Y HA 0.404 5.103 4.550 -0.001 -0.150 0.337 75 Y C -2.037 173.991 175.900 0.214 0.000 1.023 75 Y CA -2.787 55.300 58.100 -0.022 0.000 1.143 75 Y CB 1.402 39.771 38.460 -0.152 0.000 1.183 75 Y HN 0.581 8.667 8.280 -0.228 0.057 0.485 76 F N 2.915 122.677 119.950 -0.314 0.000 2.692 76 F HA 0.432 4.919 4.527 -0.330 -0.158 0.320 76 F C -2.954 172.698 175.800 -0.247 0.000 1.123 76 F CA -3.574 54.253 58.000 -0.287 0.000 0.961 76 F CB 2.494 41.438 39.000 -0.093 0.000 1.383 76 F HN 0.384 8.327 8.300 -0.594 0.000 0.483 77 Y N 0.902 121.134 120.300 -0.114 0.000 2.329 77 Y HA 0.297 4.824 4.550 -0.168 -0.078 0.328 77 Y C -2.137 173.784 175.900 0.034 0.000 0.992 77 Y CA -1.220 56.817 58.100 -0.105 0.000 1.151 77 Y CB 2.315 40.708 38.460 -0.111 0.000 1.150 77 Y HN -0.024 8.358 8.280 0.213 0.025 0.450 78 L N 5.154 126.166 121.223 -0.351 0.000 2.474 78 L HA 0.052 4.398 4.340 0.009 0.000 0.259 78 L C 1.784 178.521 176.870 -0.222 0.000 1.232 78 L CA 0.522 55.249 54.840 -0.188 0.000 0.821 78 L CB 0.351 42.306 42.059 -0.173 0.000 1.108 78 L HN 0.407 8.241 8.230 -0.511 0.089 0.495 79 G N -0.217 108.557 108.800 -0.044 0.000 2.728 79 G HA2 -0.352 3.668 3.960 0.100 0.000 0.224 79 G HA3 -0.352 3.619 3.960 0.018 0.000 0.224 79 G C 0.135 175.081 174.900 0.077 0.000 1.139 79 G CA 2.472 47.594 45.100 0.037 0.000 0.761 79 G HN 0.413 8.689 8.290 -0.023 0.000 0.621 80 Q N -1.282 118.461 119.800 -0.094 0.000 2.038 80 Q HA 0.156 4.647 4.340 0.252 0.000 0.240 80 Q C -1.526 174.301 176.000 -0.289 0.000 0.831 80 Q CA -0.651 55.137 55.803 -0.025 0.000 1.068 80 Q CB 1.037 29.796 28.738 0.034 0.000 1.241 80 Q HN -0.039 8.118 8.270 -0.174 0.009 0.435 81 V N -2.908 116.496 119.914 -0.850 0.000 3.202 81 V HA 0.402 4.343 4.120 -0.430 -0.079 0.306 81 V C -2.506 172.934 176.094 -1.090 0.000 1.283 81 V CA -1.709 60.164 62.300 -0.712 0.000 1.065 81 V CB 5.079 36.697 31.823 -0.342 0.000 1.079 81 V HN -0.393 7.024 8.190 -1.044 0.146 0.448 82 A N 0.078 122.644 122.820 -0.424 0.000 2.435 82 A HA 0.607 4.871 4.320 -0.278 -0.112 0.304 82 A C -1.982 175.487 177.584 -0.191 0.000 1.064 82 A CA -1.683 50.268 52.037 -0.143 0.000 0.727 82 A CB 3.575 22.868 19.000 0.488 0.000 1.284 82 A HN 0.812 8.716 8.150 -0.288 0.073 0.415 83 I N -0.391 119.927 120.570 -0.420 0.000 2.531 83 I HA 0.671 4.999 4.170 -0.202 -0.280 0.283 83 I C -1.414 174.443 176.117 -0.433 0.000 1.083 83 I CA -1.932 59.042 61.300 -0.543 0.000 1.071 83 I CB 2.175 39.643 38.000 -0.887 0.000 1.210 83 I HN 0.986 8.729 8.210 -0.593 0.111 0.450 84 L N 7.400 128.728 121.223 0.176 0.000 2.255 84 L HA 0.433 5.114 4.340 0.569 0.000 0.289 84 L C -2.309 174.752 176.870 0.317 0.000 1.046 84 L CA -1.086 53.985 54.840 0.385 0.000 0.816 84 L CB 0.651 42.843 42.059 0.222 0.000 1.197 84 L HN 0.841 9.071 8.230 0.200 0.120 0.427 85 L N 7.356 128.786 121.223 0.345 0.000 2.296 85 L HA 0.315 4.788 4.340 0.222 0.000 0.286 85 L C -1.729 175.461 176.870 0.533 0.000 1.023 85 L CA -0.270 54.755 54.840 0.308 0.000 0.812 85 L CB 2.453 44.602 42.059 0.150 0.000 1.223 85 L HN 0.479 8.816 8.230 0.361 0.110 0.421 86 F N 3.381 123.558 119.950 0.379 0.000 2.689 86 F HA 0.644 5.641 4.527 0.446 -0.202 0.332 86 F C -2.328 173.500 175.800 0.047 0.000 1.209 86 F CA -2.056 56.152 58.000 0.346 0.000 1.028 86 F CB 2.998 42.199 39.000 0.335 0.000 1.291 86 F HN 0.998 9.280 8.300 0.168 0.118 0.500 87 K N 4.942 125.315 120.400 -0.045 0.000 2.106 87 K HA 0.435 4.610 4.320 -0.470 -0.137 0.246 87 K C -0.685 175.732 176.600 -0.306 0.000 0.987 87 K CA -1.118 54.952 56.287 -0.361 0.000 0.904 87 K CB 2.650 34.797 32.500 -0.587 0.000 1.071 87 K HN 0.206 8.432 8.250 0.171 0.127 0.453 88 S N -0.018 115.484 115.700 -0.331 0.000 2.663 88 S HA 0.126 4.510 4.470 -0.143 0.000 0.243 88 S C -0.286 174.276 174.600 -0.064 0.000 1.009 88 S CA -0.963 57.139 58.200 -0.163 0.000 0.988 88 S CB 0.419 63.573 63.200 -0.077 0.000 0.896 88 S HN -0.242 7.914 8.310 -0.258 0.000 0.502 89 G N 0.000 108.760 108.800 -0.066 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 89 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 89 G HN 0.000 8.161 8.290 -0.093 0.073 0.925