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 1xfn_1_A DATA FIRST_RESID 26 DATA SEQUENCE LAFGAIQLDG DGNILQYNAA EGDITGRDPK QVIGKNFFKD VAPCTDSPEF DATA SEQUENCE YGKFKEGVAS GNLNTMFEYT FDYQMTPTKV KVHMKKALSG DSYWVFVKRV 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 26 L HA 0.000 4.364 4.340 0.040 0.000 0.249 26 L C 0.000 176.873 176.870 0.005 0.000 1.165 26 L CA 0.000 54.865 54.840 0.042 0.000 0.813 26 L CB 0.000 42.109 42.059 0.084 0.000 0.961 27 A N -1.773 121.030 122.820 -0.029 0.000 2.048 27 A HA 0.161 4.422 4.320 -0.099 0.000 0.197 27 A C -0.832 176.639 177.584 -0.189 0.000 1.486 27 A CA 0.410 52.353 52.037 -0.157 0.000 1.029 27 A CB 0.661 19.480 19.000 -0.302 0.000 1.101 27 A HN 0.121 8.284 8.150 0.023 0.000 0.470 28 F N -0.087 119.904 119.950 0.069 0.000 2.396 28 F HA 0.073 4.661 4.527 0.101 0.000 0.343 28 F C 0.789 176.654 175.800 0.107 0.000 1.104 28 F CA -0.546 57.511 58.000 0.093 0.000 1.161 28 F CB 1.480 40.534 39.000 0.090 0.000 1.146 28 F HN -0.657 7.709 8.300 0.111 0.000 0.522 29 G N 0.594 109.595 108.800 0.335 0.000 2.410 29 G HA2 0.236 4.291 3.960 0.158 0.000 0.330 29 G HA3 0.236 4.291 3.960 0.159 0.000 0.330 29 G C -2.539 172.508 174.900 0.245 0.000 1.142 29 G CA -1.366 43.861 45.100 0.213 0.000 0.902 29 G HN 0.416 8.946 8.290 0.399 0.000 0.491 30 A N 3.243 126.153 122.820 0.150 0.000 2.599 30 A HA 0.486 4.914 4.320 -0.003 -0.110 0.281 30 A C -1.891 175.737 177.584 0.073 0.000 1.137 30 A CA -0.686 51.408 52.037 0.095 0.000 0.767 30 A CB 1.713 20.828 19.000 0.191 0.000 1.266 30 A HN 0.197 8.408 8.150 0.101 0.000 0.420 31 I N 1.449 121.996 120.570 -0.039 0.000 2.797 31 I HA 0.699 5.127 4.170 0.055 -0.224 0.307 31 I C -1.495 174.529 176.117 -0.154 0.000 1.033 31 I CA -2.204 59.064 61.300 -0.053 0.000 1.071 31 I CB 4.586 42.488 38.000 -0.163 0.000 1.255 31 I HN 0.757 8.789 8.210 -0.127 0.102 0.445 32 Q N 3.785 123.424 119.800 -0.269 0.000 2.339 32 Q HA 0.661 4.829 4.340 -0.588 -0.181 0.268 32 Q C -1.780 174.062 176.000 -0.264 0.000 1.027 32 Q CA -1.480 53.996 55.803 -0.545 0.000 0.759 32 Q CB 2.325 30.435 28.738 -1.046 0.000 1.244 32 Q HN 0.046 8.245 8.270 -0.118 0.000 0.464 33 L N 6.373 127.527 121.223 -0.114 0.000 2.334 33 L HA 0.933 5.446 4.340 -0.028 -0.190 0.273 33 L C -0.944 176.061 176.870 0.225 0.000 1.013 33 L CA -2.104 52.765 54.840 0.048 0.000 0.816 33 L CB 2.673 44.743 42.059 0.019 0.000 1.278 33 L HN 0.119 8.308 8.230 -0.068 0.000 0.431 34 D N 1.380 121.909 120.400 0.215 0.000 2.385 34 D HA 0.217 4.832 4.640 -0.041 0.000 0.254 34 D C 0.095 176.670 176.300 0.458 0.000 1.053 34 D CA -1.972 52.125 54.000 0.163 0.000 0.992 34 D CB 2.961 43.778 40.800 0.028 0.000 1.145 34 D HN -0.142 8.328 8.370 0.167 0.000 0.523 35 G N -3.613 105.391 108.800 0.340 0.000 2.625 35 G HA2 -0.330 4.058 3.960 0.715 0.000 0.214 35 G HA3 -0.330 3.821 3.960 0.318 0.000 0.214 35 G C -0.289 174.821 174.900 0.349 0.000 1.132 35 G CA 1.571 46.947 45.100 0.460 0.000 0.782 35 G HN 0.544 8.875 8.290 0.068 0.000 0.538 36 D N -0.201 120.367 120.400 0.280 0.000 2.197 36 D HA -0.156 4.609 4.640 0.208 0.000 0.212 36 D C -0.060 176.427 176.300 0.311 0.000 0.963 36 D CA 1.354 55.493 54.000 0.232 0.000 0.864 36 D CB 0.963 41.852 40.800 0.147 0.000 1.009 36 D HN -0.458 8.377 8.370 0.242 -0.320 0.479 37 G N -3.913 105.101 108.800 0.357 0.000 2.276 37 G HA2 -0.245 4.146 3.960 0.718 0.000 0.177 37 G HA3 -0.245 4.007 3.960 0.486 0.000 0.177 37 G C -1.444 173.615 174.900 0.263 0.000 1.017 37 G CA -0.489 44.893 45.100 0.471 0.000 0.750 37 G HN -0.101 8.727 8.290 0.311 -0.351 0.506 38 N N 1.376 120.175 118.700 0.166 0.000 2.524 38 N HA 0.586 5.587 4.740 0.070 -0.219 0.283 38 N C -0.691 174.843 175.510 0.039 0.000 1.142 38 N CA 0.261 53.357 53.050 0.078 0.000 0.984 38 N CB 2.620 41.134 38.487 0.046 0.000 1.155 38 N HN 0.285 9.249 8.380 0.182 -0.475 0.467 39 I N 0.040 120.620 120.570 0.017 0.000 2.499 39 I HA 0.195 4.502 4.170 0.003 -0.135 0.296 39 I C -0.051 176.040 176.117 -0.043 0.000 0.992 39 I CA 0.418 61.723 61.300 0.009 0.000 1.297 39 I CB 0.850 38.881 38.000 0.052 0.000 1.410 39 I HN 0.642 8.859 8.210 0.011 0.000 0.507 40 L N 3.428 124.610 121.223 -0.068 0.000 2.546 40 L HA 0.207 4.498 4.340 -0.081 0.000 0.182 40 L C -0.516 176.320 176.870 -0.058 0.000 1.167 40 L CA 0.806 55.588 54.840 -0.098 0.000 0.845 40 L CB 1.002 42.945 42.059 -0.193 0.000 1.134 40 L HN 0.584 8.771 8.230 -0.071 0.000 0.500 41 Q N -6.129 113.653 119.800 -0.031 0.000 2.323 41 Q HA 0.453 5.028 4.340 0.066 -0.195 0.271 41 Q C -1.220 174.939 176.000 0.264 0.000 1.048 41 Q CA -1.834 54.018 55.803 0.082 0.000 0.792 41 Q CB 3.865 32.663 28.738 0.100 0.000 1.280 41 Q HN -0.505 7.705 8.270 -0.101 0.000 0.441 42 Y N 2.735 123.061 120.300 0.043 0.000 2.436 42 Y HA 0.048 4.638 4.550 0.068 0.000 0.336 42 Y C -0.959 175.000 175.900 0.099 0.000 1.318 42 Y CA -0.787 57.354 58.100 0.067 0.000 1.493 42 Y CB 1.960 40.452 38.460 0.054 0.000 1.547 42 Y HN -0.465 7.860 8.280 0.261 0.111 0.549 43 N N -1.501 117.321 118.700 0.204 0.000 2.457 43 N HA 0.144 4.986 4.740 0.170 0.000 0.290 43 N C -0.699 174.893 175.510 0.137 0.000 1.232 43 N CA -1.025 52.119 53.050 0.156 0.000 0.852 43 N CB 2.435 41.001 38.487 0.131 0.000 1.313 43 N HN 0.103 8.550 8.380 0.112 0.000 0.522 44 A N -0.620 122.269 122.820 0.115 0.000 2.265 44 A HA 0.001 4.379 4.320 0.096 0.000 0.213 44 A C 0.016 177.645 177.584 0.074 0.000 1.255 44 A CA 1.731 53.823 52.037 0.092 0.000 0.862 44 A CB -0.474 18.573 19.000 0.079 0.000 0.852 44 A HN 0.542 8.762 8.150 0.117 0.000 0.484 45 A N -1.944 120.920 122.820 0.073 0.000 1.901 45 A HA -0.029 4.451 4.320 0.040 -0.136 0.210 45 A C 1.469 179.069 177.584 0.027 0.000 1.208 45 A CA 1.231 53.296 52.037 0.047 0.000 0.644 45 A CB 0.349 19.383 19.000 0.056 0.000 0.863 45 A HN -0.007 8.065 8.150 0.084 0.128 0.454 46 E N -1.193 119.018 120.200 0.018 0.000 2.204 46 E HA -0.202 4.130 4.350 -0.030 0.000 0.194 46 E C 2.299 178.944 176.600 0.074 0.000 0.989 46 E CA 1.369 57.774 56.400 0.009 0.000 0.824 46 E CB -0.321 29.345 29.700 -0.056 0.000 0.756 46 E HN -0.488 7.883 8.360 0.017 0.000 0.477 47 G N -2.968 105.892 108.800 0.101 0.000 2.880 47 G HA2 -0.064 3.943 3.960 0.081 0.000 0.209 47 G HA3 -0.064 3.966 3.960 0.094 -0.014 0.209 47 G C 0.273 175.202 174.900 0.047 0.000 1.157 47 G CA 0.203 45.353 45.100 0.083 0.000 0.779 47 G HN -0.402 7.930 8.290 0.108 0.023 0.539 48 D N 1.189 121.612 120.400 0.039 0.000 2.154 48 D HA -0.077 4.579 4.640 0.026 0.000 0.211 48 D C 1.314 177.622 176.300 0.013 0.000 0.977 48 D CA 2.752 56.767 54.000 0.025 0.000 0.869 48 D CB 0.452 41.266 40.800 0.023 0.000 1.022 48 D HN -0.510 7.686 8.370 0.042 0.199 0.461 49 I N -4.359 116.215 120.570 0.007 0.000 2.556 49 I HA -0.008 4.160 4.170 -0.002 0.000 0.251 49 I C 1.603 177.717 176.117 -0.006 0.000 1.105 49 I CA 1.912 63.211 61.300 -0.002 0.000 1.436 49 I CB 0.509 38.505 38.000 -0.007 0.000 1.139 49 I HN -0.683 7.532 8.210 0.008 0.000 0.438 50 T N -0.696 113.854 114.554 -0.007 0.000 2.732 50 T HA -0.150 4.187 4.350 -0.022 0.000 0.261 50 T C 0.996 175.694 174.700 -0.003 0.000 1.040 50 T CA 1.962 64.054 62.100 -0.013 0.000 1.145 50 T CB 0.625 69.480 68.868 -0.021 0.000 0.866 50 T HN -0.545 7.693 8.240 -0.004 0.000 0.427 51 G N 0.618 109.427 108.800 0.015 0.000 2.245 51 G HA2 -0.300 3.816 3.960 0.019 0.000 0.130 51 G HA3 -0.300 3.662 3.960 0.002 0.000 0.130 51 G C -1.258 173.655 174.900 0.022 0.000 1.040 51 G CA -0.294 44.815 45.100 0.015 0.000 0.713 51 G HN -0.002 8.201 8.290 0.027 0.104 0.488 52 R N 0.507 121.045 120.500 0.064 0.000 2.312 52 R HA 0.222 4.563 4.340 0.001 0.000 0.310 52 R C -1.130 175.234 176.300 0.106 0.000 1.064 52 R CA -2.054 54.089 56.100 0.072 0.000 0.983 52 R CB 0.578 30.976 30.300 0.164 0.000 1.139 52 R HN -0.505 7.699 8.270 0.085 0.117 0.536 53 D N 4.542 124.958 120.400 0.025 0.000 2.400 53 D HA 0.020 4.706 4.640 0.077 0.000 0.238 53 D C -0.027 176.282 176.300 0.015 0.000 1.157 53 D CA -0.245 53.776 54.000 0.036 0.000 0.889 53 D CB 0.234 41.038 40.800 0.007 0.000 1.199 53 D HN 0.044 8.410 8.370 -0.006 0.000 0.436 54 P HA -0.177 4.442 4.420 0.214 -0.070 0.223 54 P C 0.117 177.410 177.300 -0.012 0.000 1.144 54 P CA 2.128 65.288 63.100 0.100 0.000 0.783 54 P CB 0.177 31.954 31.700 0.127 0.000 0.771 55 K N -5.405 114.973 120.400 -0.037 0.000 2.358 55 K HA 0.172 4.461 4.320 -0.050 0.000 0.200 55 K C 0.708 177.252 176.600 -0.093 0.000 1.030 55 K CA 0.258 56.513 56.287 -0.053 0.000 1.097 55 K CB -0.173 32.314 32.500 -0.022 0.000 0.862 55 K HN -0.071 8.102 8.250 -0.021 0.064 0.534 56 Q N -1.786 117.928 119.800 -0.144 0.000 2.392 56 Q HA -0.026 4.250 4.340 -0.106 0.000 0.203 56 Q C 0.577 176.450 176.000 -0.212 0.000 0.917 56 Q CA 1.092 56.803 55.803 -0.153 0.000 0.939 56 Q CB 0.327 28.980 28.738 -0.140 0.000 1.063 56 Q HN -0.193 7.804 8.270 -0.163 0.175 0.516 57 V N -7.236 112.498 119.914 -0.300 0.000 3.043 57 V HA 0.279 4.239 4.120 -0.267 0.000 0.357 57 V C -1.324 174.660 176.094 -0.183 0.000 1.372 57 V CA -2.014 60.089 62.300 -0.328 0.000 1.214 57 V CB -0.263 31.198 31.823 -0.603 0.000 1.224 57 V HN -0.595 7.352 8.190 -0.298 0.064 0.507 58 I N 1.386 121.879 120.570 -0.127 0.000 2.371 58 I HA 0.132 4.481 4.170 -0.077 -0.225 0.290 58 I C 0.907 176.989 176.117 -0.058 0.000 1.028 58 I CA 0.063 61.315 61.300 -0.080 0.000 1.345 58 I CB 0.090 38.051 38.000 -0.065 0.000 1.407 58 I HN -0.684 7.381 8.210 -0.128 0.068 0.501 59 G N 6.637 115.413 108.800 -0.040 0.000 2.159 59 G HA2 -0.333 3.801 3.960 -0.013 0.000 0.256 59 G HA3 -0.333 3.612 3.960 -0.025 0.000 0.256 59 G C -1.069 173.818 174.900 -0.021 0.000 0.977 59 G CA 0.165 45.251 45.100 -0.024 0.000 0.652 59 G HN 0.107 8.374 8.290 -0.038 0.000 0.531 60 K N 0.301 120.681 120.400 -0.034 0.000 2.182 60 K HA 0.117 4.419 4.320 -0.029 0.000 0.262 60 K C -1.431 175.165 176.600 -0.006 0.000 0.957 60 K CA -1.359 54.906 56.287 -0.037 0.000 0.842 60 K CB 1.891 34.343 32.500 -0.081 0.000 1.099 60 K HN -0.779 7.389 8.250 -0.045 0.055 0.438 61 N N 4.852 123.556 118.700 0.006 0.000 2.401 61 N HA 0.134 5.210 4.740 0.091 -0.282 0.255 61 N C 1.386 176.893 175.510 -0.005 0.000 1.110 61 N CA 0.192 53.271 53.050 0.049 0.000 0.949 61 N CB 0.688 39.217 38.487 0.069 0.000 1.110 61 N HN 0.465 8.841 8.380 -0.007 0.000 0.490 62 F N 7.876 127.681 119.950 -0.241 0.000 2.126 62 F HA -0.332 4.068 4.527 -0.212 0.000 0.299 62 F C 0.196 175.769 175.800 -0.378 0.000 1.096 62 F CA 4.102 61.863 58.000 -0.399 0.000 1.255 62 F CB 0.427 38.987 39.000 -0.733 0.000 0.997 62 F HN 0.052 8.374 8.300 0.038 0.000 0.479 63 F N -7.010 113.005 119.950 0.107 0.000 2.780 63 F HA 0.033 4.664 4.527 0.038 -0.081 0.299 63 F C 0.905 176.612 175.800 -0.155 0.000 1.146 63 F CA 1.421 59.415 58.000 -0.010 0.000 1.428 63 F CB -0.220 38.723 39.000 -0.096 0.000 1.115 63 F HN -0.802 7.561 8.300 -0.022 -0.077 0.583 64 K N -2.524 117.861 120.400 -0.025 0.000 2.585 64 K HA 0.103 4.370 4.320 -0.090 0.000 0.198 64 K C 0.226 176.773 176.600 -0.090 0.000 1.403 64 K CA 1.105 57.353 56.287 -0.065 0.000 1.021 64 K CB 1.791 34.270 32.500 -0.036 0.000 1.558 64 K HN -0.654 7.464 8.250 -0.037 0.111 0.524 65 D N -0.840 119.507 120.400 -0.089 0.000 2.327 65 D HA 0.034 4.639 4.640 -0.058 0.000 0.205 65 D C 0.962 177.193 176.300 -0.115 0.000 0.989 65 D CA 2.375 56.327 54.000 -0.080 0.000 0.873 65 D CB 1.655 42.419 40.800 -0.061 0.000 0.955 65 D HN 0.105 8.321 8.370 -0.080 0.105 0.515 66 V N -3.713 116.083 119.914 -0.197 0.000 3.252 66 V HA 0.133 4.161 4.120 -0.153 0.000 0.320 66 V C -2.227 173.641 176.094 -0.377 0.000 1.459 66 V CA -1.005 61.154 62.300 -0.235 0.000 1.095 66 V CB 0.802 32.490 31.823 -0.226 0.000 0.997 66 V HN -0.851 7.197 8.190 -0.237 0.000 0.469 67 A N -1.688 120.906 122.820 -0.377 0.000 1.884 67 A HA 0.302 4.481 4.320 -0.235 0.000 0.243 67 A C -3.303 174.104 177.584 -0.295 0.000 1.556 67 A CA -0.220 51.576 52.037 -0.402 0.000 1.608 67 A CB -0.313 18.200 19.000 -0.811 0.000 0.932 67 A HN -0.025 7.954 8.150 -0.284 0.000 0.813 68 P HA 0.273 4.811 4.420 -0.197 -0.235 0.253 68 P C -0.676 176.386 177.300 -0.396 0.000 1.281 68 P CA 0.161 63.064 63.100 -0.328 0.000 0.792 68 P CB -0.236 31.233 31.700 -0.385 0.000 1.193 69 C N -5.872 113.247 119.300 -0.302 0.000 2.799 69 C HA 0.134 4.474 4.460 -0.200 0.000 0.267 69 C C 0.951 176.002 174.990 0.101 0.000 1.257 69 C CA -0.800 58.143 59.018 -0.125 0.000 1.702 69 C CB -0.790 26.945 27.740 -0.009 0.000 1.934 69 C HN -0.076 7.901 8.230 -0.250 0.104 0.594 70 T N -2.723 111.886 114.554 0.092 0.000 3.023 70 T HA 0.106 4.543 4.350 0.146 0.000 0.249 70 T C 0.188 175.113 174.700 0.376 0.000 1.050 70 T CA 0.845 63.057 62.100 0.185 0.000 1.088 70 T CB 1.037 69.969 68.868 0.105 0.000 0.946 70 T HN -0.582 7.588 8.240 0.008 0.075 0.480 71 D N 3.550 124.082 120.400 0.220 0.000 2.545 71 D HA -0.047 4.610 4.640 0.027 0.000 0.227 71 D C -0.947 175.395 176.300 0.071 0.000 1.150 71 D CA 0.206 54.207 54.000 0.002 0.000 1.046 71 D CB -1.724 38.893 40.800 -0.305 0.000 1.098 71 D HN -0.529 7.919 8.370 0.131 0.000 0.502 72 S N 0.748 116.567 115.700 0.197 0.000 2.625 72 S HA 0.354 4.892 4.470 0.114 0.000 0.271 72 S C -1.508 173.160 174.600 0.114 0.000 1.161 72 S CA -1.915 56.369 58.200 0.140 0.000 0.820 72 S CB 2.285 65.560 63.200 0.124 0.000 1.137 72 S HN -0.161 8.291 8.310 0.301 0.038 0.470 73 P HA -0.076 4.316 4.420 -0.047 0.000 0.228 73 P C -0.574 176.662 177.300 -0.106 0.000 1.151 73 P CA 2.204 65.287 63.100 -0.028 0.000 0.770 73 P CB 0.004 31.692 31.700 -0.021 0.000 0.786 74 E N -2.011 118.141 120.200 -0.080 0.000 2.216 74 E HA -0.162 4.028 4.350 -0.267 0.000 0.192 74 E C -0.202 176.101 176.600 -0.496 0.000 0.973 74 E CA 1.243 57.524 56.400 -0.198 0.000 0.851 74 E CB -1.111 28.601 29.700 0.020 0.000 0.804 74 E HN 0.289 8.587 8.360 0.010 0.068 0.477 75 F N 1.350 121.035 119.950 -0.441 0.000 2.485 75 F HA -0.086 4.142 4.527 -0.497 0.000 0.274 75 F C 0.315 176.108 175.800 -0.011 0.000 0.963 75 F CA 2.009 59.800 58.000 -0.348 0.000 1.169 75 F CB 1.688 40.350 39.000 -0.564 0.000 1.145 75 F HN -1.033 7.263 8.300 -0.007 0.000 0.682 76 Y N 0.266 120.633 120.300 0.113 0.000 2.181 76 Y HA -0.486 3.887 4.550 -0.295 0.000 0.288 76 Y C 2.058 177.853 175.900 -0.176 0.000 1.146 76 Y CA 3.479 61.473 58.100 -0.177 0.000 1.164 76 Y CB 0.701 38.966 38.460 -0.324 0.000 0.982 76 Y HN -0.147 8.439 8.280 0.509 0.000 0.515 77 G N -2.707 105.974 108.800 -0.199 0.000 2.446 77 G HA2 -0.414 3.340 3.960 -0.344 0.000 0.217 77 G HA3 -0.414 3.572 3.960 -0.180 -0.134 0.217 77 G C 0.732 175.454 174.900 -0.297 0.000 1.168 77 G CA 2.301 47.238 45.100 -0.271 0.000 0.771 77 G HN 0.478 8.647 8.290 -0.028 0.104 0.551 78 K N 0.395 120.602 120.400 -0.322 0.000 2.097 78 K HA -0.278 3.895 4.320 -0.245 0.000 0.205 78 K C 1.743 178.232 176.600 -0.186 0.000 1.050 78 K CA 1.514 57.626 56.287 -0.292 0.000 0.938 78 K CB -0.820 31.367 32.500 -0.520 0.000 0.718 78 K HN -0.366 7.656 8.250 -0.380 0.000 0.442 79 F N 1.163 120.918 119.950 -0.326 0.000 2.126 79 F HA -0.385 3.987 4.527 -0.258 0.000 0.299 79 F C 1.178 176.734 175.800 -0.407 0.000 1.096 79 F CA 3.529 61.333 58.000 -0.326 0.000 1.255 79 F CB 0.424 39.251 39.000 -0.289 0.000 0.997 79 F HN -0.102 8.133 8.300 -0.108 0.000 0.479 80 K N -3.601 116.611 120.400 -0.314 0.000 2.366 80 K HA -0.171 3.943 4.320 -0.343 0.000 0.198 80 K C 2.237 178.647 176.600 -0.317 0.000 1.044 80 K CA 1.364 57.427 56.287 -0.372 0.000 0.973 80 K CB -0.919 31.273 32.500 -0.514 0.000 0.767 80 K HN -0.004 7.932 8.250 -0.329 0.117 0.475 81 E N 0.076 120.104 120.200 -0.286 0.000 2.106 81 E HA -0.305 3.935 4.350 -0.182 0.000 0.192 81 E C 2.012 178.483 176.600 -0.214 0.000 0.984 81 E CA 3.356 59.629 56.400 -0.212 0.000 0.806 81 E CB -0.375 29.221 29.700 -0.173 0.000 0.750 81 E HN -0.669 7.343 8.360 -0.291 0.172 0.458 82 G N -1.133 107.492 108.800 -0.292 0.000 2.402 82 G HA2 -0.244 3.601 3.960 -0.192 0.000 0.216 82 G HA3 -0.244 3.500 3.960 -0.360 0.000 0.216 82 G C 1.060 175.798 174.900 -0.271 0.000 1.162 82 G CA 2.008 46.937 45.100 -0.285 0.000 0.777 82 G HN -0.592 7.488 8.290 -0.351 0.000 0.539 83 V N 2.690 122.382 119.914 -0.370 0.000 2.255 83 V HA -0.455 3.594 4.120 -0.119 0.000 0.247 83 V C 2.026 178.055 176.094 -0.108 0.000 1.051 83 V CA 3.081 65.255 62.300 -0.209 0.000 1.018 83 V CB -0.788 30.907 31.823 -0.213 0.000 0.641 83 V HN -0.937 6.941 8.190 -0.520 0.000 0.445 84 A N -2.217 120.525 122.820 -0.129 0.000 2.019 84 A HA -0.224 4.060 4.320 -0.060 0.000 0.219 84 A C 1.701 179.243 177.584 -0.069 0.000 1.164 84 A CA 2.413 54.399 52.037 -0.086 0.000 0.644 84 A CB -0.134 18.808 19.000 -0.098 0.000 0.805 84 A HN 0.313 8.243 8.150 -0.179 0.112 0.449 85 S N -2.535 113.116 115.700 -0.083 0.000 2.294 85 S HA 0.044 4.484 4.470 -0.051 0.000 0.203 85 S C 1.258 175.832 174.600 -0.042 0.000 1.022 85 S CA 2.080 60.243 58.200 -0.061 0.000 0.955 85 S CB 0.699 63.857 63.200 -0.070 0.000 0.943 85 S HN -0.426 7.676 8.310 -0.113 0.140 0.472 86 G N -1.175 107.599 108.800 -0.043 0.000 4.253 86 G HA2 0.030 3.986 3.960 -0.007 0.000 0.169 86 G HA3 0.030 3.982 3.960 -0.013 0.000 0.169 86 G C -2.559 172.341 174.900 -0.000 0.000 1.295 86 G CA 0.356 45.447 45.100 -0.016 0.000 1.021 86 G HN 0.071 8.321 8.290 -0.065 0.000 0.381 87 N N -0.999 117.694 118.700 -0.012 0.000 2.430 87 N HA 0.195 4.972 4.740 0.062 0.000 0.298 87 N C -2.044 173.426 175.510 -0.067 0.000 1.130 87 N CA -0.890 52.164 53.050 0.007 0.000 0.894 87 N CB 1.874 40.372 38.487 0.018 0.000 1.209 87 N HN -0.310 8.056 8.380 -0.023 0.000 0.503 88 L N -0.130 121.038 121.223 -0.092 0.000 2.333 88 L HA 0.351 4.531 4.340 -0.266 0.000 0.280 88 L C -1.737 175.042 176.870 -0.152 0.000 1.004 88 L CA -0.575 54.099 54.840 -0.277 0.000 0.820 88 L CB 2.198 43.778 42.059 -0.799 0.000 1.247 88 L HN 0.114 8.361 8.230 0.028 0.000 0.416 89 N N 3.515 122.146 118.700 -0.115 0.000 3.112 89 N HA 0.659 5.601 4.740 -0.065 -0.241 0.231 89 N C -1.392 174.140 175.510 0.037 0.000 1.385 89 N CA -0.582 52.453 53.050 -0.026 0.000 0.790 89 N CB 2.401 40.909 38.487 0.035 0.000 1.563 89 N HN 0.251 8.552 8.380 -0.131 0.000 0.613 90 T N 1.302 115.895 114.554 0.064 0.000 2.903 90 T HA 0.284 4.710 4.350 0.127 0.000 0.299 90 T C -2.607 172.232 174.700 0.233 0.000 1.093 90 T CA -0.883 61.297 62.100 0.133 0.000 1.002 90 T CB 3.319 72.248 68.868 0.102 0.000 1.127 90 T HN 0.645 8.890 8.240 0.008 0.000 0.488 91 M N 5.260 124.979 119.600 0.198 0.000 2.090 91 M HA 0.699 5.421 4.480 0.057 -0.207 0.277 91 M C -1.992 174.382 176.300 0.123 0.000 0.935 91 M CA -1.264 54.105 55.300 0.115 0.000 0.966 91 M CB 1.831 34.450 32.600 0.032 0.000 1.635 91 M HN 0.181 8.573 8.290 0.168 0.000 0.446 92 F N 3.224 123.228 119.950 0.090 0.000 2.618 92 F HA 0.606 5.173 4.527 0.066 0.000 0.332 92 F C -2.253 173.622 175.800 0.125 0.000 1.061 92 F CA -2.541 55.509 58.000 0.084 0.000 0.974 92 F CB 2.441 41.479 39.000 0.063 0.000 1.310 92 F HN 0.522 8.516 8.300 -0.510 0.000 0.491 93 E N 0.314 120.744 120.200 0.383 0.000 2.175 93 E HA 0.304 4.903 4.350 0.155 -0.156 0.278 93 E C -1.812 175.062 176.600 0.457 0.000 0.969 93 E CA -1.157 55.407 56.400 0.272 0.000 0.796 93 E CB 2.269 32.069 29.700 0.168 0.000 1.104 93 E HN -0.004 8.607 8.360 0.420 0.000 0.395 94 Y N 5.780 126.172 120.300 0.154 0.000 2.562 94 Y HA 0.306 4.966 4.550 0.183 0.000 0.345 94 Y C -2.694 173.118 175.900 -0.147 0.000 1.045 94 Y CA -0.940 57.237 58.100 0.129 0.000 1.028 94 Y CB 3.843 42.533 38.460 0.384 0.000 1.297 94 Y HN 1.038 9.433 8.280 0.191 0.000 0.463 95 T N 5.073 119.094 114.554 -0.888 0.000 2.867 95 T HA 0.790 5.068 4.350 -0.470 -0.211 0.282 95 T C -0.665 173.476 174.700 -0.933 0.000 1.000 95 T CA -0.754 60.924 62.100 -0.703 0.000 1.042 95 T CB 1.130 69.754 68.868 -0.406 0.000 0.973 95 T HN 0.131 7.702 8.240 -1.114 0.000 0.465 96 F N 6.306 126.090 119.950 -0.277 0.000 2.404 96 F HA 0.201 4.604 4.527 -0.207 0.000 0.354 96 F C -1.030 174.714 175.800 -0.094 0.000 1.122 96 F CA -1.576 56.327 58.000 -0.162 0.000 1.080 96 F CB 1.219 40.191 39.000 -0.047 0.000 1.131 96 F HN 0.840 8.905 8.300 -0.204 0.113 0.471 97 D N 2.528 123.020 120.400 0.152 0.000 3.076 97 D HA 0.545 5.528 4.640 0.091 -0.288 0.301 97 D C -0.060 176.364 176.300 0.206 0.000 1.260 97 D CA -1.394 52.676 54.000 0.116 0.000 1.027 97 D CB 2.282 43.119 40.800 0.062 0.000 1.370 97 D HN -0.193 8.286 8.370 0.182 0.000 0.602 98 Y N -2.455 117.848 120.300 0.005 0.000 4.155 98 Y HA -0.410 4.139 4.550 -0.001 0.000 0.345 98 Y C -1.474 174.417 175.900 -0.015 0.000 1.140 98 Y CA 2.906 61.005 58.100 -0.002 0.000 2.047 98 Y CB -0.976 37.487 38.460 0.005 0.000 0.946 98 Y HN 0.413 8.771 8.280 0.131 0.000 0.456 99 Q N -6.203 113.569 119.800 -0.047 0.000 2.201 99 Q HA 0.021 4.239 4.340 -0.204 0.000 0.200 99 Q C -0.530 175.441 176.000 -0.047 0.000 0.710 99 Q CA -0.392 55.335 55.803 -0.126 0.000 0.865 99 Q CB 0.831 29.498 28.738 -0.119 0.000 1.271 99 Q HN -0.500 7.663 8.270 0.084 0.157 0.435 100 M N 4.563 124.166 119.600 0.004 0.000 2.233 100 M HA 0.059 4.531 4.480 -0.013 0.000 0.350 100 M C -0.765 175.551 176.300 0.027 0.000 1.176 100 M CA -0.933 54.373 55.300 0.011 0.000 1.150 100 M CB 1.262 33.881 32.600 0.032 0.000 1.530 100 M HN -0.631 7.685 8.290 0.044 0.000 0.459 101 T N 3.605 118.169 114.554 0.016 0.000 2.900 101 T HA 0.120 4.475 4.350 0.008 0.000 0.307 101 T C -1.353 173.367 174.700 0.033 0.000 1.065 101 T CA -1.908 60.202 62.100 0.015 0.000 1.105 101 T CB -1.111 67.761 68.868 0.006 0.000 0.979 101 T HN 0.237 8.481 8.240 0.007 0.000 0.544 102 P HA -0.071 4.469 4.420 0.009 -0.115 0.237 102 P C -1.338 175.973 177.300 0.018 0.000 1.149 102 P CA 0.812 63.919 63.100 0.012 0.000 1.254 102 P CB -0.804 30.896 31.700 -0.001 0.000 1.382 103 T N 5.558 120.142 114.554 0.049 0.000 2.767 103 T HA 0.080 4.455 4.350 0.041 0.000 0.284 103 T C -1.445 173.253 174.700 -0.003 0.000 0.973 103 T CA -0.535 61.604 62.100 0.065 0.000 0.996 103 T CB 1.810 70.771 68.868 0.155 0.000 0.927 103 T HN -0.226 8.062 8.240 0.081 0.000 0.456 104 K N 8.858 129.252 120.400 -0.010 0.000 2.281 104 K HA 0.361 4.745 4.320 -0.109 -0.129 0.272 104 K C -1.357 175.240 176.600 -0.004 0.000 1.048 104 K CA -0.684 55.578 56.287 -0.041 0.000 0.898 104 K CB 0.965 33.455 32.500 -0.016 0.000 1.128 104 K HN 0.542 8.798 8.250 0.011 0.000 0.460 105 V N 1.703 121.594 119.914 -0.037 0.000 3.126 105 V HA 0.920 5.236 4.120 0.083 -0.145 0.314 105 V C -1.860 174.263 176.094 0.049 0.000 1.138 105 V CA -3.419 58.907 62.300 0.043 0.000 1.034 105 V CB 4.151 36.031 31.823 0.096 0.000 1.075 105 V HN 0.855 8.965 8.190 -0.133 0.000 0.442 106 K N 0.730 121.179 120.400 0.082 0.000 2.323 106 K HA 0.604 5.089 4.320 0.007 -0.161 0.259 106 K C -0.987 175.620 176.600 0.012 0.000 0.947 106 K CA -1.181 55.127 56.287 0.035 0.000 0.819 106 K CB 2.367 34.897 32.500 0.050 0.000 1.109 106 K HN 0.617 8.815 8.250 0.127 0.128 0.429 107 V N 5.393 125.180 119.914 -0.210 0.000 2.304 107 V HA 0.381 4.729 4.120 0.017 -0.217 0.269 107 V C -1.178 174.799 176.094 -0.195 0.000 1.036 107 V CA -0.806 61.339 62.300 -0.259 0.000 0.840 107 V CB 0.323 31.778 31.823 -0.613 0.000 1.036 107 V HN 1.177 9.020 8.190 -0.388 0.114 0.466 108 H N 10.763 129.818 119.070 -0.024 0.000 2.685 108 H HA 0.722 5.506 4.556 -0.024 -0.242 0.286 108 H C -0.937 174.492 175.328 0.168 0.000 1.102 108 H CA -2.801 53.281 56.048 0.057 0.000 1.254 108 H CB 1.496 31.318 29.762 0.100 0.000 1.397 108 H HN 0.793 9.221 8.280 0.247 0.000 0.473 109 M N 6.314 125.869 119.600 -0.075 0.000 2.363 109 M HA 0.809 5.460 4.480 -0.033 -0.190 0.343 109 M C -1.953 174.235 176.300 -0.186 0.000 1.165 109 M CA -1.660 53.581 55.300 -0.100 0.000 1.046 109 M CB 2.521 35.078 32.600 -0.072 0.000 1.648 109 M HN 0.855 9.144 8.290 -0.001 0.000 0.452 110 K N -2.632 117.732 120.400 -0.059 0.000 2.551 110 K HA 0.830 5.291 4.320 -0.038 -0.164 0.269 110 K C -1.481 175.243 176.600 0.206 0.000 0.949 110 K CA -1.490 54.804 56.287 0.013 0.000 0.849 110 K CB 3.942 36.434 32.500 -0.014 0.000 1.411 110 K HN 0.358 8.636 8.250 0.046 0.000 0.432 111 K N 1.878 122.416 120.400 0.230 0.000 2.270 111 K HA -0.111 4.560 4.320 0.585 0.000 0.276 111 K C -0.961 175.756 176.600 0.195 0.000 1.023 111 K CA -0.033 56.443 56.287 0.315 0.000 0.955 111 K CB 0.947 33.589 32.500 0.237 0.000 0.975 111 K HN 0.014 8.351 8.250 0.145 0.000 0.471 112 A N 5.006 127.875 122.820 0.081 0.000 2.313 112 A HA 0.483 4.957 4.320 0.255 0.000 0.323 112 A C -1.281 176.314 177.584 0.019 0.000 1.133 112 A CA -1.258 50.856 52.037 0.129 0.000 0.847 112 A CB 2.183 21.226 19.000 0.072 0.000 1.308 112 A HN 0.591 8.594 8.150 -0.086 0.095 0.475 113 L N -5.225 116.038 121.223 0.066 0.000 3.327 113 L HA 0.329 4.654 4.340 -0.025 0.000 0.299 113 L C 0.144 177.034 176.870 0.034 0.000 1.201 113 L CA 0.889 55.742 54.840 0.022 0.000 1.059 113 L CB 0.092 42.169 42.059 0.028 0.000 1.488 113 L HN 0.157 8.474 8.230 0.144 0.000 0.609 114 S N 1.546 117.298 115.700 0.086 0.000 2.382 114 S HA -0.134 4.378 4.470 0.070 0.000 0.228 114 S C 0.538 175.154 174.600 0.026 0.000 1.027 114 S CA 1.567 59.819 58.200 0.086 0.000 0.991 114 S CB 0.111 63.419 63.200 0.181 0.000 0.823 114 S HN -0.197 8.200 8.310 0.146 0.000 0.469 115 G N 0.693 109.479 108.800 -0.025 0.000 2.659 115 G HA2 0.057 3.986 3.960 -0.053 0.000 0.296 115 G HA3 0.057 3.958 3.960 -0.099 0.000 0.296 115 G C -2.583 172.235 174.900 -0.137 0.000 1.369 115 G CA -0.573 44.480 45.100 -0.079 0.000 0.937 115 G HN -0.514 7.764 8.290 -0.022 -0.001 0.485 116 D N 1.657 121.979 120.400 -0.130 0.000 2.422 116 D HA -0.176 4.353 4.640 -0.185 0.000 0.263 116 D C -0.728 175.408 176.300 -0.273 0.000 1.334 116 D CA 1.121 55.016 54.000 -0.175 0.000 1.105 116 D CB -0.349 40.382 40.800 -0.115 0.000 1.107 116 D HN 0.185 8.497 8.370 -0.096 0.000 0.522 117 S N 1.686 117.122 115.700 -0.441 0.000 2.654 117 S HA 0.350 4.402 4.470 -0.697 0.000 0.267 117 S C -2.489 171.617 174.600 -0.824 0.000 1.151 117 S CA -0.465 57.373 58.200 -0.604 0.000 0.873 117 S CB 1.122 64.106 63.200 -0.360 0.000 1.181 117 S HN -0.247 7.814 8.310 -0.415 0.000 0.489 118 Y N -3.536 116.671 120.300 -0.154 0.000 2.570 118 Y HA 0.293 4.940 4.550 -0.088 -0.149 0.345 118 Y C -1.177 174.567 175.900 -0.260 0.000 1.014 118 Y CA -0.855 57.163 58.100 -0.137 0.000 1.063 118 Y CB 3.901 42.298 38.460 -0.105 0.000 1.272 118 Y HN 0.789 8.834 8.280 -0.196 0.117 0.477 119 W N -0.271 121.047 121.300 0.030 0.000 2.283 119 W HA 0.203 4.857 4.660 -0.226 -0.129 0.317 119 W C -0.742 175.584 176.519 -0.322 0.000 1.042 119 W CA -0.690 56.526 57.345 -0.214 0.000 1.348 119 W CB 1.290 30.599 29.460 -0.252 0.000 1.216 119 W HN 1.167 9.426 8.180 0.310 0.107 0.404 120 V N 5.079 124.918 119.914 -0.124 0.000 2.370 120 V HA 0.372 4.662 4.120 -0.016 -0.180 0.279 120 V C -2.083 173.899 176.094 -0.187 0.000 1.029 120 V CA -2.039 60.206 62.300 -0.093 0.000 0.870 120 V CB 1.769 33.581 31.823 -0.019 0.000 0.984 120 V HN 0.767 8.876 8.190 -0.136 0.000 0.451 121 F N 8.914 128.934 119.950 0.116 0.000 2.421 121 F HA 0.301 5.028 4.527 0.161 -0.103 0.337 121 F C -0.668 175.226 175.800 0.157 0.000 1.105 121 F CA -1.325 56.761 58.000 0.143 0.000 1.049 121 F CB 2.736 41.817 39.000 0.134 0.000 1.139 121 F HN 0.985 9.324 8.300 0.282 0.130 0.479 122 V N 4.875 125.006 119.914 0.362 0.000 2.318 122 V HA 0.159 4.588 4.120 0.318 -0.118 0.271 122 V C -0.818 175.505 176.094 0.382 0.000 1.030 122 V CA -0.503 62.003 62.300 0.344 0.000 0.844 122 V CB 0.517 32.545 31.823 0.341 0.000 1.015 122 V HN 0.872 9.149 8.190 0.359 0.129 0.460 123 K N 8.815 129.412 120.400 0.329 0.000 2.299 123 K HA 0.311 5.023 4.320 0.654 0.000 0.268 123 K C -1.699 175.072 176.600 0.285 0.000 1.075 123 K CA -2.398 54.123 56.287 0.389 0.000 0.936 123 K CB 0.085 32.732 32.500 0.246 0.000 1.228 123 K HN 0.681 8.979 8.250 0.260 0.109 0.454 124 R N 7.415 128.053 120.500 0.230 0.000 2.298 124 R HA 0.005 4.550 4.340 0.105 -0.143 0.310 124 R C -0.234 176.101 176.300 0.058 0.000 1.068 124 R CA -0.060 56.089 56.100 0.081 0.000 0.957 124 R CB 0.740 31.025 30.300 -0.025 0.000 1.003 124 R HN 0.476 8.902 8.270 0.261 0.000 0.454 125 V N 0.000 119.950 119.914 0.059 0.000 2.409 125 V HA 0.000 4.166 4.120 0.076 0.000 0.244 125 V CA 0.000 62.331 62.300 0.053 0.000 1.235 125 V CB 0.000 31.856 31.823 0.055 0.000 1.184 125 V HN 0.000 8.225 8.190 0.058 0.000 0.556