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 1c99_9_A DATA FIRST_RESID 1 DATA SEQUENCE MENLNMDLLY MAAAVMMGLA AIGAAIGIGI LGGKFLEGAA RQPDLIPLLR DATA SEQUENCE TQFFIVMGLV DAIPMIAVGL GLYVMFAVA 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 4.457 4.480 -0.039 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 E N 2.241 122.412 120.200 -0.048 0.000 2.077 2 E HA -0.447 3.862 4.350 -0.069 0.000 0.193 2 E C 1.489 178.039 176.600 -0.083 0.000 0.989 2 E CA 3.948 60.312 56.400 -0.060 0.000 0.800 2 E CB -0.354 29.323 29.700 -0.038 0.000 0.746 2 E HN 0.463 8.801 8.360 -0.037 0.000 0.452 3 N N -1.728 116.933 118.700 -0.064 0.000 2.025 3 N HA -0.254 4.443 4.740 -0.072 0.000 0.194 3 N C 1.838 177.285 175.510 -0.105 0.000 1.044 3 N CA 3.348 56.355 53.050 -0.071 0.000 0.851 3 N CB -0.483 37.979 38.487 -0.041 0.000 1.036 3 N HN 0.069 8.421 8.380 -0.047 0.000 0.422 4 L N -6.168 115.003 121.223 -0.086 0.000 2.093 4 L HA 0.046 4.708 4.340 -0.090 -0.375 0.208 4 L C 2.325 179.119 176.870 -0.127 0.000 1.085 4 L CA 2.436 57.221 54.840 -0.091 0.000 0.755 4 L CB -0.718 41.304 42.059 -0.061 0.000 0.904 4 L HN -0.207 7.983 8.230 -0.067 0.000 0.435 5 N N -0.323 118.300 118.700 -0.130 0.000 2.396 5 N HA -0.182 4.480 4.740 -0.130 0.000 0.180 5 N C 2.472 177.829 175.510 -0.256 0.000 1.028 5 N CA 2.900 55.860 53.050 -0.150 0.000 0.893 5 N CB -0.060 38.360 38.487 -0.112 0.000 0.967 5 N HN 0.198 8.410 8.380 -0.108 0.104 0.440 6 M N 0.225 119.627 119.600 -0.331 0.000 2.191 6 M HA -0.197 3.887 4.480 -0.660 0.000 0.262 6 M C 1.025 176.697 176.300 -1.046 0.000 1.083 6 M CA 4.531 59.440 55.300 -0.651 0.000 1.154 6 M CB 0.708 33.034 32.600 -0.457 0.000 1.344 6 M HN 0.011 8.011 8.290 -0.244 0.143 0.431 7 D N -0.155 119.911 120.400 -0.556 0.000 2.149 7 D HA -0.238 4.160 4.640 -0.402 0.000 0.201 7 D C 2.399 178.574 176.300 -0.207 0.000 0.972 7 D CA 2.847 56.642 54.000 -0.342 0.000 0.835 7 D CB -0.649 40.077 40.800 -0.123 0.000 0.966 7 D HN 0.114 8.268 8.370 -0.360 0.000 0.476 8 L N -0.486 120.627 121.223 -0.184 0.000 2.141 8 L HA -0.136 4.167 4.340 -0.061 0.000 0.209 8 L C 1.657 178.471 176.870 -0.094 0.000 1.094 8 L CA 2.726 57.504 54.840 -0.103 0.000 0.763 8 L CB -0.497 41.509 42.059 -0.088 0.000 0.908 8 L HN 0.034 8.029 8.230 -0.206 0.112 0.437 9 L N -0.639 120.480 121.223 -0.173 0.000 2.007 9 L HA -0.344 3.959 4.340 -0.062 0.000 0.205 9 L C 1.951 178.842 176.870 0.034 0.000 1.073 9 L CA 3.318 58.093 54.840 -0.108 0.000 0.744 9 L CB -1.183 40.763 42.059 -0.188 0.000 0.898 9 L HN -0.743 7.216 8.230 -0.280 0.103 0.435 10 Y N -3.222 117.044 120.300 -0.058 0.000 2.081 10 Y HA -0.430 4.133 4.550 0.022 0.000 0.280 10 Y C 2.531 178.449 175.900 0.029 0.000 1.163 10 Y CA 1.632 59.739 58.100 0.012 0.000 1.135 10 Y CB -1.493 37.006 38.460 0.065 0.000 0.970 10 Y HN -0.035 8.044 8.280 -0.334 0.000 0.498 11 M N -1.447 118.261 119.600 0.180 0.000 2.159 11 M HA -0.418 4.132 4.480 0.117 0.000 0.263 11 M C 2.030 178.372 176.300 0.070 0.000 1.063 11 M CA 1.718 57.080 55.300 0.104 0.000 1.110 11 M CB -0.934 31.702 32.600 0.060 0.000 1.374 11 M HN 0.162 8.536 8.290 0.141 0.000 0.411 12 A N -1.085 121.765 122.820 0.050 0.000 1.972 12 A HA -0.288 4.048 4.320 0.026 0.000 0.219 12 A C 1.550 179.163 177.584 0.049 0.000 1.169 12 A CA 2.949 55.006 52.037 0.034 0.000 0.635 12 A CB -0.935 18.072 19.000 0.011 0.000 0.810 12 A HN 0.147 8.110 8.150 0.040 0.212 0.446 13 A N -1.599 121.267 122.820 0.076 0.000 1.930 13 A HA -0.404 3.955 4.320 0.065 0.000 0.217 13 A C 1.566 179.194 177.584 0.073 0.000 1.175 13 A CA 2.973 55.059 52.037 0.082 0.000 0.627 13 A CB -0.591 18.480 19.000 0.119 0.000 0.815 13 A HN 0.260 8.340 8.150 0.097 0.129 0.443 14 A N -0.776 122.091 122.820 0.078 0.000 1.858 14 A HA -0.368 3.989 4.320 0.061 0.000 0.216 14 A C 1.921 179.533 177.584 0.047 0.000 1.190 14 A CA 2.942 55.017 52.037 0.063 0.000 0.617 14 A CB -0.594 18.445 19.000 0.066 0.000 0.827 14 A HN -0.469 7.642 8.150 0.094 0.096 0.443 15 V N -0.941 118.999 119.914 0.042 0.000 2.261 15 V HA -0.437 3.700 4.120 0.029 0.000 0.246 15 V C 2.304 178.415 176.094 0.028 0.000 1.047 15 V CA 3.684 66.003 62.300 0.031 0.000 1.015 15 V CB -0.944 30.894 31.823 0.026 0.000 0.642 15 V HN 0.011 8.229 8.190 0.047 0.000 0.446 16 M N -0.286 119.332 119.600 0.030 0.000 2.065 16 M HA -0.395 4.098 4.480 0.020 0.000 0.259 16 M C 2.411 178.728 176.300 0.029 0.000 1.071 16 M CA 3.303 58.619 55.300 0.026 0.000 1.109 16 M CB -0.524 32.093 32.600 0.028 0.000 1.313 16 M HN 0.517 8.707 8.290 0.034 0.121 0.408 17 M N -1.873 117.750 119.600 0.037 0.000 2.117 17 M HA -0.388 4.112 4.480 0.035 0.000 0.262 17 M C 2.567 178.887 176.300 0.033 0.000 1.065 17 M CA 4.005 59.328 55.300 0.038 0.000 1.114 17 M CB -0.346 32.283 32.600 0.048 0.000 1.361 17 M HN 0.583 8.771 8.290 0.043 0.128 0.408 18 G N -1.000 107.820 108.800 0.033 0.000 2.414 18 G HA2 -0.291 3.688 3.960 0.031 0.000 0.215 18 G HA3 -0.291 3.751 3.960 0.030 -0.064 0.215 18 G C 0.940 175.854 174.900 0.024 0.000 1.188 18 G CA 2.021 47.139 45.100 0.030 0.000 0.783 18 G HN 0.239 8.437 8.290 0.036 0.114 0.537 19 L N 0.250 121.486 121.223 0.021 0.000 2.042 19 L HA -0.243 4.107 4.340 0.015 0.000 0.210 19 L C 1.862 178.740 176.870 0.013 0.000 1.076 19 L CA 3.044 57.893 54.840 0.016 0.000 0.749 19 L CB -1.240 40.827 42.059 0.014 0.000 0.893 19 L HN 0.347 8.470 8.230 0.023 0.121 0.432 20 A N -1.823 121.006 122.820 0.014 0.000 1.969 20 A HA -0.288 4.035 4.320 0.006 0.000 0.218 20 A C 1.851 179.441 177.584 0.010 0.000 1.169 20 A CA 2.813 54.856 52.037 0.010 0.000 0.635 20 A CB -1.211 17.797 19.000 0.012 0.000 0.810 20 A HN 0.371 8.426 8.150 0.018 0.105 0.445 21 A N -0.264 122.566 122.820 0.017 0.000 1.930 21 A HA -0.189 4.142 4.320 0.018 0.000 0.217 21 A C 2.223 179.816 177.584 0.016 0.000 1.175 21 A CA 2.548 54.597 52.037 0.020 0.000 0.627 21 A CB -0.446 18.571 19.000 0.030 0.000 0.815 21 A HN -0.045 7.886 8.150 0.021 0.232 0.443 22 I N -1.575 119.004 120.570 0.016 0.000 2.113 22 I HA -0.448 3.732 4.170 0.016 0.000 0.238 22 I C 2.282 178.403 176.117 0.006 0.000 1.070 22 I CA 1.886 63.194 61.300 0.013 0.000 1.332 22 I CB -1.501 36.507 38.000 0.013 0.000 1.044 22 I HN 0.336 8.466 8.210 0.017 0.091 0.402 23 G N -1.364 107.438 108.800 0.003 0.000 2.421 23 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.216 23 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.216 23 G C 0.777 175.671 174.900 -0.010 0.000 1.171 23 G CA 2.052 47.150 45.100 -0.003 0.000 0.775 23 G HN -0.003 8.290 8.290 0.005 0.000 0.543 24 A N 1.593 124.407 122.820 -0.010 0.000 1.940 24 A HA -0.255 4.048 4.320 -0.028 0.000 0.219 24 A C 1.929 179.495 177.584 -0.030 0.000 1.176 24 A CA 2.920 54.945 52.037 -0.021 0.000 0.631 24 A CB -0.699 18.293 19.000 -0.014 0.000 0.814 24 A HN 0.405 8.434 8.150 -0.004 0.118 0.446 25 A N -1.312 121.498 122.820 -0.015 0.000 1.898 25 A HA -0.334 3.968 4.320 -0.031 0.000 0.216 25 A C 1.883 179.453 177.584 -0.023 0.000 1.181 25 A CA 2.858 54.885 52.037 -0.015 0.000 0.620 25 A CB -0.475 18.532 19.000 0.012 0.000 0.819 25 A HN 0.180 8.115 8.150 -0.004 0.213 0.442 26 I N -1.733 118.829 120.570 -0.013 0.000 2.127 26 I HA -0.467 3.699 4.170 -0.006 0.000 0.241 26 I C 2.529 178.631 176.117 -0.024 0.000 1.075 26 I CA 1.774 63.066 61.300 -0.012 0.000 1.334 26 I CB -1.413 36.584 38.000 -0.006 0.000 1.040 26 I HN 0.138 8.269 8.210 -0.008 0.074 0.405 27 G N -0.743 108.038 108.800 -0.031 0.000 2.404 27 G HA2 -0.296 3.646 3.960 -0.030 0.000 0.215 27 G HA3 -0.296 3.641 3.960 -0.039 0.000 0.215 27 G C 1.186 176.050 174.900 -0.060 0.000 1.174 27 G CA 2.049 47.126 45.100 -0.039 0.000 0.780 27 G HN -0.054 8.219 8.290 -0.027 0.000 0.537 28 I N -0.503 120.016 120.570 -0.084 0.000 2.151 28 I HA -0.519 3.571 4.170 -0.133 0.000 0.243 28 I C 1.872 177.901 176.117 -0.147 0.000 1.080 28 I CA 2.915 64.132 61.300 -0.139 0.000 1.339 28 I CB -0.763 37.121 38.000 -0.193 0.000 1.039 28 I HN -0.049 8.116 8.210 -0.074 0.000 0.409 29 G N -1.083 107.651 108.800 -0.111 0.000 2.422 29 G HA2 -0.366 3.536 3.960 -0.098 0.000 0.218 29 G HA3 -0.366 3.572 3.960 -0.037 0.000 0.218 29 G C 0.745 175.624 174.900 -0.035 0.000 1.146 29 G CA 1.935 46.993 45.100 -0.070 0.000 0.769 29 G HN -0.139 8.097 8.290 -0.091 -0.000 0.547 30 I N 1.917 122.468 120.570 -0.031 0.000 2.036 30 I HA -0.539 3.628 4.170 -0.004 0.000 0.231 30 I C 1.629 177.741 176.117 -0.008 0.000 1.044 30 I CA 3.416 64.707 61.300 -0.014 0.000 1.315 30 I CB 0.000 37.991 38.000 -0.016 0.000 1.051 30 I HN -0.326 7.640 8.210 -0.039 0.221 0.391 31 L N -1.359 119.852 121.223 -0.020 0.000 2.027 31 L HA -0.219 4.130 4.340 0.015 0.000 0.206 31 L C 1.961 178.838 176.870 0.011 0.000 1.074 31 L CA 2.994 57.830 54.840 -0.006 0.000 0.745 31 L CB -0.761 41.277 42.059 -0.035 0.000 0.898 31 L HN -0.126 8.085 8.230 -0.033 0.000 0.433 32 G N -2.603 106.173 108.800 -0.040 0.000 2.476 32 G HA2 -0.420 3.534 3.960 -0.011 0.000 0.218 32 G HA3 -0.420 3.554 3.960 -0.147 -0.102 0.218 32 G C 1.119 176.032 174.900 0.021 0.000 1.164 32 G CA 2.450 47.522 45.100 -0.046 0.000 0.768 32 G HN 0.421 8.585 8.290 -0.071 0.084 0.560 33 G N 1.159 109.962 108.800 0.005 0.000 2.422 33 G HA2 -0.324 3.676 3.960 0.066 0.000 0.218 33 G HA3 -0.324 3.763 3.960 0.033 -0.108 0.218 33 G C 1.575 176.511 174.900 0.060 0.000 1.146 33 G CA 1.604 46.730 45.100 0.043 0.000 0.769 33 G HN -0.035 8.099 8.290 -0.026 0.140 0.547 34 K N 2.798 123.237 120.400 0.065 0.000 1.978 34 K HA -0.253 4.097 4.320 0.049 0.000 0.214 34 K C 2.037 178.701 176.600 0.108 0.000 1.049 34 K CA 2.594 58.927 56.287 0.077 0.000 0.939 34 K CB -0.642 31.908 32.500 0.084 0.000 0.721 34 K HN -0.528 7.644 8.250 0.052 0.109 0.441 35 F N 0.452 120.400 119.950 -0.002 0.000 2.134 35 F HA -0.266 4.264 4.527 0.006 0.000 0.299 35 F C 2.171 177.984 175.800 0.021 0.000 1.097 35 F CA 3.341 61.344 58.000 0.005 0.000 1.264 35 F CB 0.113 39.112 39.000 -0.003 0.000 1.001 35 F HN -0.343 8.122 8.300 0.275 0.000 0.479 36 L N -0.089 121.228 121.223 0.157 0.000 2.042 36 L HA -0.435 3.982 4.340 0.127 0.000 0.210 36 L C 1.563 178.450 176.870 0.029 0.000 1.076 36 L CA 3.603 58.508 54.840 0.109 0.000 0.749 36 L CB -0.214 41.937 42.059 0.152 0.000 0.893 36 L HN 0.609 8.844 8.230 0.201 0.115 0.432 37 E N -1.304 118.905 120.200 0.016 0.000 2.015 37 E HA -0.319 4.036 4.350 0.009 0.000 0.191 37 E C 2.361 178.926 176.600 -0.058 0.000 0.991 37 E CA 3.078 59.474 56.400 -0.007 0.000 0.802 37 E CB -0.044 29.659 29.700 0.006 0.000 0.759 37 E HN 0.316 8.486 8.360 0.037 0.212 0.447 38 G N -1.379 107.358 108.800 -0.105 0.000 2.459 38 G HA2 -0.347 3.552 3.960 -0.102 0.000 0.217 38 G HA3 -0.347 3.497 3.960 -0.193 0.000 0.217 38 G C 1.074 175.847 174.900 -0.212 0.000 1.183 38 G CA 1.860 46.867 45.100 -0.157 0.000 0.776 38 G HN -0.040 8.198 8.290 -0.087 0.000 0.552 39 A N 0.346 122.956 122.820 -0.350 0.000 2.024 39 A HA -0.266 3.861 4.320 -0.320 0.000 0.220 39 A C 1.178 178.680 177.584 -0.137 0.000 1.164 39 A CA 2.745 54.592 52.037 -0.316 0.000 0.643 39 A CB -0.592 18.160 19.000 -0.413 0.000 0.806 39 A HN 0.247 8.123 8.150 -0.457 0.000 0.451 40 A N -3.354 119.412 122.820 -0.090 0.000 1.935 40 A HA -0.052 4.251 4.320 -0.028 0.000 0.214 40 A C 1.386 178.947 177.584 -0.038 0.000 1.178 40 A CA 2.134 54.148 52.037 -0.039 0.000 0.640 40 A CB -0.395 18.599 19.000 -0.009 0.000 0.825 40 A HN -0.778 7.163 8.150 -0.102 0.147 0.447 41 R N -4.161 116.310 120.500 -0.049 0.000 2.297 41 R HA -0.130 4.193 4.340 -0.027 0.000 0.197 41 R C 1.114 177.387 176.300 -0.045 0.000 0.943 41 R CA 0.983 57.060 56.100 -0.039 0.000 1.038 41 R CB -0.072 30.207 30.300 -0.034 0.000 0.957 41 R HN -0.349 7.794 8.270 -0.063 0.090 0.484 42 Q N 2.202 121.964 119.800 -0.064 0.000 1.224 42 Q HA -0.007 4.301 4.340 -0.053 0.000 0.719 42 Q C -0.599 175.378 176.000 -0.039 0.000 0.890 42 Q CA 2.174 57.941 55.803 -0.060 0.000 0.894 42 Q CB -1.168 27.515 28.738 -0.091 0.000 1.169 42 Q HN -0.181 7.866 8.270 -0.080 0.175 0.295 43 P HA 0.057 4.467 4.420 -0.017 0.000 0.203 43 P C -1.121 176.170 177.300 -0.015 0.000 1.106 43 P CA 1.248 64.336 63.100 -0.020 0.000 0.918 43 P CB 1.003 32.694 31.700 -0.015 0.000 0.754 44 D N -3.309 117.084 120.400 -0.012 0.000 3.120 44 D HA 0.020 4.656 4.640 -0.007 0.000 0.331 44 D C 0.259 176.560 176.300 0.001 0.000 1.595 44 D CA -0.386 53.611 54.000 -0.005 0.000 0.771 44 D CB -0.409 40.390 40.800 -0.001 0.000 1.274 44 D HN -0.172 8.190 8.370 -0.014 0.000 0.503 45 L N -0.855 120.365 121.223 -0.005 0.000 2.737 45 L HA -0.110 4.244 4.340 0.024 0.000 0.246 45 L C 1.101 177.986 176.870 0.023 0.000 1.153 45 L CA 0.670 55.516 54.840 0.010 0.000 0.920 45 L CB -0.649 41.403 42.059 -0.011 0.000 1.090 45 L HN -0.517 7.702 8.230 -0.020 0.000 0.430 46 I N -0.462 120.117 120.570 0.015 0.000 2.185 46 I HA -0.421 3.762 4.170 0.022 0.000 0.246 46 I C -0.089 176.048 176.117 0.034 0.000 1.088 46 I CA 5.375 66.687 61.300 0.020 0.000 1.347 46 I CB -2.516 35.489 38.000 0.008 0.000 1.041 46 I HN 0.140 8.208 8.210 0.007 0.146 0.415 47 P HA -0.092 4.346 4.420 0.029 0.000 0.222 47 P C 1.220 178.567 177.300 0.078 0.000 1.153 47 P CA 2.603 65.728 63.100 0.041 0.000 0.798 47 P CB -0.437 31.282 31.700 0.031 0.000 0.796 48 L N -1.081 120.194 121.223 0.088 0.000 2.131 48 L HA -0.254 4.170 4.340 0.140 0.000 0.210 48 L C 1.547 178.518 176.870 0.168 0.000 1.092 48 L CA 2.687 57.605 54.840 0.129 0.000 0.759 48 L CB -0.372 41.759 42.059 0.121 0.000 0.903 48 L HN -0.706 7.424 8.230 0.067 0.139 0.435 49 L N -1.228 120.079 121.223 0.139 0.000 1.951 49 L HA -0.595 3.862 4.340 0.195 0.000 0.222 49 L C 2.365 179.386 176.870 0.253 0.000 1.078 49 L CA 3.837 58.783 54.840 0.175 0.000 0.778 49 L CB -1.090 41.039 42.059 0.116 0.000 0.893 49 L HN 0.214 8.370 8.230 0.099 0.134 0.436 50 R N -2.791 117.814 120.500 0.175 0.000 2.073 50 R HA -0.360 4.092 4.340 0.186 0.000 0.234 50 R C 2.531 179.046 176.300 0.358 0.000 1.134 50 R CA 3.634 59.842 56.100 0.180 0.000 0.952 50 R CB -0.312 29.998 30.300 0.017 0.000 0.850 50 R HN -0.574 7.761 8.270 0.109 0.000 0.433 51 T N 2.146 116.882 114.554 0.303 0.000 2.759 51 T HA -0.390 4.321 4.350 0.602 0.000 0.269 51 T C 2.641 177.645 174.700 0.506 0.000 1.042 51 T CA 4.780 67.170 62.100 0.482 0.000 1.140 51 T CB -0.515 68.527 68.868 0.291 0.000 0.864 51 T HN -0.114 8.245 8.240 0.198 0.000 0.455 52 Q N 0.707 120.693 119.800 0.310 0.000 2.302 52 Q HA -0.114 4.256 4.340 0.050 0.000 0.202 52 Q C 2.028 178.128 176.000 0.166 0.000 0.936 52 Q CA 2.294 58.197 55.803 0.167 0.000 0.886 52 Q CB 0.116 28.964 28.738 0.183 0.000 0.986 52 Q HN 0.531 8.853 8.270 0.295 0.125 0.487 53 F N 3.832 123.877 119.950 0.158 0.000 2.075 53 F HA -0.407 4.175 4.527 0.091 0.000 0.297 53 F C 0.805 176.687 175.800 0.136 0.000 1.113 53 F CA 3.720 61.801 58.000 0.135 0.000 1.218 53 F CB 0.023 39.110 39.000 0.144 0.000 0.984 53 F HN 0.336 8.686 8.300 0.471 0.233 0.472 54 F N -2.683 117.506 119.950 0.398 0.000 2.234 54 F HA -0.330 4.391 4.527 0.324 0.000 0.299 54 F C 1.106 176.968 175.800 0.103 0.000 1.087 54 F CA 1.690 59.842 58.000 0.252 0.000 1.340 54 F CB -0.831 38.275 39.000 0.177 0.000 1.031 54 F HN 0.160 9.013 8.300 0.921 0.000 0.500 55 I N 0.964 121.069 120.570 -0.774 0.000 2.133 55 I HA -0.443 3.210 4.170 -0.862 0.000 0.238 55 I C 1.779 177.707 176.117 -0.316 0.000 1.074 55 I CA 2.812 63.698 61.300 -0.690 0.000 1.342 55 I CB -1.448 36.243 38.000 -0.515 0.000 1.053 55 I HN -0.868 6.934 8.210 -0.505 0.105 0.404 56 V N 0.261 120.042 119.914 -0.223 0.000 2.287 56 V HA -0.501 3.517 4.120 -0.171 0.000 0.248 56 V C 2.388 178.375 176.094 -0.177 0.000 1.053 56 V CA 4.394 66.583 62.300 -0.185 0.000 1.027 56 V CB -0.696 31.019 31.823 -0.180 0.000 0.646 56 V HN 0.288 8.251 8.190 -0.193 0.111 0.447 57 M N -0.807 118.678 119.600 -0.191 0.000 2.229 57 M HA -0.276 4.113 4.480 -0.152 0.000 0.264 57 M C 1.821 178.082 176.300 -0.064 0.000 1.063 57 M CA 3.699 58.916 55.300 -0.137 0.000 1.114 57 M CB -0.328 32.202 32.600 -0.117 0.000 1.387 57 M HN 0.177 8.343 8.290 -0.207 0.000 0.420 58 G N -0.614 108.143 108.800 -0.073 0.000 2.394 58 G HA2 -0.288 3.673 3.960 0.002 0.000 0.215 58 G HA3 -0.288 3.688 3.960 -0.078 -0.063 0.215 58 G C 0.911 175.770 174.900 -0.068 0.000 1.165 58 G CA 2.040 47.109 45.100 -0.052 0.000 0.784 58 G HN 0.189 8.193 8.290 -0.116 0.217 0.535 59 L N -1.811 119.349 121.223 -0.105 0.000 2.201 59 L HA -0.137 4.158 4.340 -0.075 0.000 0.212 59 L C 1.459 178.290 176.870 -0.065 0.000 1.105 59 L CA 2.721 57.508 54.840 -0.088 0.000 0.775 59 L CB -0.800 41.195 42.059 -0.107 0.000 0.913 59 L HN 0.054 8.094 8.230 -0.142 0.104 0.440 60 V N -1.347 118.526 119.914 -0.067 0.000 2.346 60 V HA -0.285 3.806 4.120 -0.049 0.000 0.244 60 V C 2.539 178.614 176.094 -0.031 0.000 1.037 60 V CA 3.145 65.414 62.300 -0.052 0.000 1.029 60 V CB -0.636 31.151 31.823 -0.061 0.000 0.663 60 V HN -0.714 7.314 8.190 -0.082 0.114 0.454 61 D N -0.825 119.562 120.400 -0.023 0.000 2.371 61 D HA -0.230 4.411 4.640 0.001 0.000 0.221 61 D C 1.455 177.756 176.300 0.002 0.000 0.986 61 D CA 2.473 56.473 54.000 -0.001 0.000 0.899 61 D CB -0.417 40.393 40.800 0.016 0.000 0.902 61 D HN 0.149 8.390 8.370 -0.031 0.111 0.530 62 A N -0.067 122.747 122.820 -0.011 0.000 1.972 62 A HA -0.239 4.082 4.320 0.002 0.000 0.219 62 A C 1.724 179.304 177.584 -0.005 0.000 1.169 62 A CA 2.891 54.923 52.037 -0.009 0.000 0.635 62 A CB -0.840 18.146 19.000 -0.023 0.000 0.810 62 A HN 0.150 8.101 8.150 -0.024 0.185 0.446 63 I N -1.899 118.665 120.570 -0.009 0.000 2.090 63 I HA -0.375 3.790 4.170 -0.008 0.000 0.236 63 I C -1.204 174.916 176.117 0.005 0.000 1.064 63 I CA 5.598 66.895 61.300 -0.006 0.000 1.324 63 I CB -2.412 35.583 38.000 -0.009 0.000 1.044 63 I HN -0.641 7.539 8.210 -0.014 0.022 0.399 64 P HA -0.163 4.269 4.420 0.020 0.000 0.220 64 P C 1.358 178.676 177.300 0.029 0.000 1.148 64 P CA 2.787 65.899 63.100 0.020 0.000 0.803 64 P CB -0.371 31.343 31.700 0.023 0.000 0.782 65 M N -2.095 117.521 119.600 0.026 0.000 2.254 65 M HA -0.277 4.230 4.480 0.046 0.000 0.265 65 M C 0.902 177.220 176.300 0.030 0.000 1.066 65 M CA 2.137 57.457 55.300 0.034 0.000 1.123 65 M CB -0.622 31.995 32.600 0.030 0.000 1.388 65 M HN -0.202 7.977 8.290 0.019 0.122 0.425 66 I N -1.398 119.182 120.570 0.016 0.000 2.277 66 I HA -0.489 3.684 4.170 0.004 0.000 0.243 66 I C 1.743 177.869 176.117 0.015 0.000 1.094 66 I CA 3.601 64.905 61.300 0.008 0.000 1.393 66 I CB -0.378 37.619 38.000 -0.005 0.000 1.078 66 I HN -0.111 7.953 8.210 0.012 0.153 0.417 67 A N 0.689 123.520 122.820 0.018 0.000 1.841 67 A HA -0.246 4.084 4.320 0.016 0.000 0.214 67 A C 1.982 179.588 177.584 0.036 0.000 1.195 67 A CA 3.692 55.742 52.037 0.021 0.000 0.611 67 A CB -0.797 18.214 19.000 0.017 0.000 0.835 67 A HN 0.332 8.491 8.150 0.015 0.000 0.443 68 V N -2.203 117.739 119.914 0.046 0.000 2.343 68 V HA -0.397 3.760 4.120 0.061 0.000 0.247 68 V C 2.295 178.443 176.094 0.090 0.000 1.051 68 V CA 2.925 65.266 62.300 0.067 0.000 1.036 68 V CB -1.203 30.666 31.823 0.077 0.000 0.654 68 V HN 0.507 8.606 8.190 0.041 0.116 0.451 69 G N -0.660 108.189 108.800 0.082 0.000 2.446 69 G HA2 -0.283 3.758 3.960 0.134 0.000 0.217 69 G HA3 -0.283 3.845 3.960 0.075 -0.123 0.217 69 G C 1.595 176.566 174.900 0.119 0.000 1.168 69 G CA 2.207 47.368 45.100 0.102 0.000 0.771 69 G HN -0.134 8.074 8.290 0.063 0.120 0.551 70 L N 2.260 123.527 121.223 0.073 0.000 2.056 70 L HA -0.179 4.197 4.340 0.060 0.000 0.207 70 L C 2.123 179.068 176.870 0.125 0.000 1.078 70 L CA 2.500 57.385 54.840 0.074 0.000 0.749 70 L CB -0.858 41.216 42.059 0.025 0.000 0.901 70 L HN 0.255 8.393 8.230 0.049 0.122 0.433 71 G N -1.687 107.161 108.800 0.080 0.000 2.421 71 G HA2 -0.339 3.647 3.960 0.043 0.000 0.216 71 G HA3 -0.339 3.636 3.960 0.024 0.000 0.216 71 G C 1.329 176.253 174.900 0.039 0.000 1.171 71 G CA 2.343 47.472 45.100 0.048 0.000 0.775 71 G HN 0.264 8.593 8.290 0.065 0.000 0.543 72 L N -0.153 121.116 121.223 0.076 0.000 2.141 72 L HA -0.199 4.052 4.340 -0.148 0.000 0.209 72 L C 0.937 177.911 176.870 0.173 0.000 1.094 72 L CA 2.493 57.388 54.840 0.091 0.000 0.763 72 L CB -1.386 40.856 42.059 0.305 0.000 0.908 72 L HN 0.228 8.407 8.230 0.103 0.113 0.437 73 Y N 0.684 121.032 120.300 0.079 0.000 2.114 73 Y HA -0.463 4.145 4.550 0.096 0.000 0.282 73 Y C 1.726 177.659 175.900 0.056 0.000 1.165 73 Y CA 4.059 62.203 58.100 0.073 0.000 1.148 73 Y CB 0.087 38.576 38.460 0.048 0.000 0.972 73 Y HN -0.223 8.126 8.280 0.291 0.105 0.504 74 V N -3.066 116.889 119.914 0.068 0.000 2.725 74 V HA -0.303 3.735 4.120 -0.137 0.000 0.247 74 V C 1.466 177.530 176.094 -0.050 0.000 1.058 74 V CA 2.642 64.927 62.300 -0.025 0.000 1.080 74 V CB -0.337 31.523 31.823 0.062 0.000 0.713 74 V HN -0.603 7.703 8.190 0.193 0.000 0.465 75 M N 0.115 119.683 119.600 -0.053 0.000 2.111 75 M HA -0.276 4.146 4.480 -0.096 0.000 0.257 75 M C 2.185 178.444 176.300 -0.069 0.000 1.096 75 M CA 2.590 57.816 55.300 -0.123 0.000 1.117 75 M CB -0.612 31.832 32.600 -0.260 0.000 1.265 75 M HN 0.318 8.408 8.290 -0.023 0.186 0.427 76 F N -2.049 117.940 119.950 0.065 0.000 2.216 76 F HA -0.232 4.338 4.527 0.071 0.000 0.300 76 F C 2.052 177.838 175.800 -0.023 0.000 1.085 76 F CA 2.753 60.773 58.000 0.034 0.000 1.326 76 F CB -1.010 37.995 39.000 0.008 0.000 1.027 76 F HN -0.399 7.704 8.300 -0.189 0.084 0.497 77 A N -2.078 120.791 122.820 0.082 0.000 1.881 77 A HA -0.018 4.299 4.320 -0.005 0.000 0.210 77 A C 0.942 178.476 177.584 -0.083 0.000 1.239 77 A CA 2.046 54.051 52.037 -0.053 0.000 0.629 77 A CB 0.366 19.225 19.000 -0.234 0.000 0.906 77 A HN -0.462 7.697 8.150 0.054 0.023 0.460 78 V N -1.896 117.942 119.914 -0.128 0.000 3.461 78 V HA -0.038 4.030 4.120 -0.086 0.000 0.267 78 V C -0.203 175.867 176.094 -0.040 0.000 1.186 78 V CA 1.060 63.305 62.300 -0.091 0.000 1.154 78 V CB 0.232 31.994 31.823 -0.101 0.000 0.802 78 V HN -0.408 7.594 8.190 -0.169 0.086 0.474 79 A N 0.000 122.808 122.820 -0.020 0.000 2.254 79 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 79 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 79 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 79 A HN 0.000 8.002 8.150 -0.015 0.140 0.486