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 1sq8_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLMGERIRAR RIQLGLNQAE LAQKVGVDQQ AIEQLENGKA KRPRFLPELA DATA SEQUENCE RALGVAVDWL LNGA 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 0 M HA 0.000 4.450 4.480 -0.049 0.000 0.227 0 M C 0.000 176.242 176.300 -0.097 0.000 1.140 0 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 0 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 1 L N 0.006 121.180 121.223 -0.081 0.000 2.569 1 L HA 0.284 4.560 4.340 -0.107 0.000 0.247 1 L C 1.777 178.581 176.870 -0.108 0.000 1.135 1 L CA -0.999 53.786 54.840 -0.090 0.000 0.812 1 L CB 0.731 42.755 42.059 -0.058 0.000 1.431 1 L HN 0.082 8.276 8.230 -0.059 0.000 0.499 2 M N 0.650 120.191 119.600 -0.098 0.000 2.073 2 M HA -0.325 4.075 4.480 -0.134 0.000 0.258 2 M C 2.550 178.831 176.300 -0.032 0.000 1.070 2 M CA 4.402 59.653 55.300 -0.082 0.000 1.103 2 M CB -0.108 32.460 32.600 -0.053 0.000 1.321 2 M HN 0.463 8.702 8.290 -0.085 0.000 0.405 3 G N -2.133 106.659 108.800 -0.014 0.000 2.476 3 G HA2 -0.304 3.784 3.960 0.029 0.000 0.218 3 G HA3 -0.304 3.846 3.960 0.008 -0.185 0.218 3 G C 1.229 176.140 174.900 0.017 0.000 1.164 3 G CA 2.397 47.504 45.100 0.011 0.000 0.768 3 G HN 0.261 8.537 8.290 -0.023 0.000 0.560 4 E N 1.753 121.953 120.200 -0.000 0.000 2.077 4 E HA -0.231 4.132 4.350 0.021 0.000 0.193 4 E C 2.728 179.344 176.600 0.027 0.000 0.989 4 E CA 3.245 59.651 56.400 0.009 0.000 0.800 4 E CB -0.600 29.096 29.700 -0.006 0.000 0.746 4 E HN 0.084 8.435 8.360 -0.016 0.000 0.452 5 R N -0.202 120.293 120.500 -0.009 0.000 2.094 5 R HA -0.313 4.071 4.340 0.075 0.000 0.239 5 R C 2.589 179.002 176.300 0.187 0.000 1.137 5 R CA 3.663 59.777 56.100 0.024 0.000 0.943 5 R CB -0.059 30.088 30.300 -0.255 0.000 0.850 5 R HN -0.265 7.904 8.270 -0.055 0.068 0.433 6 I N -0.294 120.358 120.570 0.138 0.000 2.202 6 I HA -0.503 3.803 4.170 0.227 0.000 0.242 6 I C 1.884 178.073 176.117 0.121 0.000 1.091 6 I CA 4.124 65.520 61.300 0.160 0.000 1.368 6 I CB -0.261 37.815 38.000 0.127 0.000 1.058 6 I HN 0.391 8.645 8.210 0.073 0.000 0.410 7 R N 0.140 120.692 120.500 0.086 0.000 2.083 7 R HA -0.375 4.000 4.340 0.058 0.000 0.237 7 R C 1.978 178.322 176.300 0.073 0.000 1.137 7 R CA 3.077 59.216 56.100 0.066 0.000 0.951 7 R CB -0.375 29.954 30.300 0.047 0.000 0.851 7 R HN 0.042 8.357 8.270 0.074 0.000 0.434 8 A N -0.274 122.603 122.820 0.094 0.000 1.841 8 A HA -0.293 4.071 4.320 0.073 0.000 0.216 8 A C 2.286 179.933 177.584 0.105 0.000 1.199 8 A CA 3.251 55.348 52.037 0.101 0.000 0.621 8 A CB -0.960 18.119 19.000 0.131 0.000 0.835 8 A HN 0.520 8.616 8.150 0.096 0.111 0.445 9 R N -1.252 119.340 120.500 0.152 0.000 2.096 9 R HA -0.246 4.129 4.340 0.059 0.000 0.235 9 R C 2.407 178.735 176.300 0.046 0.000 1.127 9 R CA 1.956 58.111 56.100 0.091 0.000 0.968 9 R CB -0.674 29.688 30.300 0.103 0.000 0.861 9 R HN 0.082 8.488 8.270 0.227 0.000 0.440 10 R N -0.408 120.128 120.500 0.059 0.000 2.080 10 R HA -0.339 4.014 4.340 0.022 0.000 0.236 10 R C 2.230 178.544 176.300 0.024 0.000 1.137 10 R CA 3.729 59.850 56.100 0.035 0.000 0.943 10 R CB -0.462 29.862 30.300 0.040 0.000 0.846 10 R HN -0.240 8.082 8.270 0.088 0.000 0.431 11 I N -1.357 119.231 120.570 0.031 0.000 2.394 11 I HA -0.262 3.918 4.170 0.016 0.000 0.251 11 I C 2.954 179.081 176.117 0.017 0.000 1.136 11 I CA 2.163 63.477 61.300 0.023 0.000 1.425 11 I CB -1.131 36.885 38.000 0.027 0.000 1.079 11 I HN 0.085 8.320 8.210 0.043 0.000 0.425 12 Q N 1.051 120.864 119.800 0.021 0.000 2.135 12 Q HA -0.293 4.054 4.340 0.011 0.000 0.204 12 Q C 1.726 177.724 176.000 -0.004 0.000 0.981 12 Q CA 3.119 58.928 55.803 0.010 0.000 0.856 12 Q CB 0.140 28.885 28.738 0.010 0.000 0.902 12 Q HN 0.200 8.380 8.270 0.033 0.109 0.425 13 L N -3.728 117.491 121.223 -0.006 0.000 2.554 13 L HA 0.021 4.350 4.340 -0.019 0.000 0.226 13 L C 0.039 176.905 176.870 -0.007 0.000 1.137 13 L CA -0.359 54.473 54.840 -0.013 0.000 0.863 13 L CB 0.353 42.402 42.059 -0.017 0.000 0.985 13 L HN -0.417 7.700 8.230 0.001 0.115 0.451 14 G N -1.023 107.776 108.800 -0.001 0.000 2.212 14 G HA2 -0.384 3.654 3.960 0.003 0.000 0.267 14 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.267 14 G C 0.026 174.926 174.900 -0.001 0.000 1.002 14 G CA 1.093 46.193 45.100 0.000 0.000 0.729 14 G HN -0.552 7.508 8.290 0.003 0.232 0.517 15 L N -2.359 118.863 121.223 -0.001 0.000 2.439 15 L HA 0.115 4.451 4.340 -0.005 0.000 0.259 15 L C -1.420 175.451 176.870 0.000 0.000 1.129 15 L CA -0.765 54.073 54.840 -0.003 0.000 0.803 15 L CB 1.732 43.787 42.059 -0.006 0.000 1.161 15 L HN -0.400 7.792 8.230 0.001 0.038 0.462 16 N N -0.396 118.302 118.700 -0.003 0.000 2.478 16 N HA 0.101 4.843 4.740 0.003 0.000 0.275 16 N C 0.917 176.425 175.510 -0.004 0.000 1.221 16 N CA -0.289 52.760 53.050 -0.001 0.000 0.979 16 N CB 1.670 40.155 38.487 -0.003 0.000 1.202 16 N HN 0.067 8.444 8.380 -0.006 0.000 0.564 17 Q N 0.807 120.606 119.800 -0.002 0.000 2.030 17 Q HA -0.327 4.011 4.340 -0.002 0.000 0.204 17 Q C 2.093 178.081 176.000 -0.020 0.000 0.986 17 Q CA 4.104 59.904 55.803 -0.006 0.000 0.843 17 Q CB -0.163 28.575 28.738 -0.000 0.000 0.904 17 Q HN 0.691 8.962 8.270 0.001 0.000 0.420 18 A N -0.387 122.421 122.820 -0.019 0.000 1.933 18 A HA -0.201 4.099 4.320 -0.034 0.000 0.218 18 A C 1.988 179.553 177.584 -0.032 0.000 1.175 18 A CA 3.191 55.212 52.037 -0.027 0.000 0.628 18 A CB -1.435 17.553 19.000 -0.019 0.000 0.814 18 A HN 0.331 8.474 8.150 -0.013 0.000 0.444 19 E N -1.300 118.885 120.200 -0.024 0.000 2.046 19 E HA -0.227 4.108 4.350 -0.026 0.000 0.190 19 E C 2.833 179.414 176.600 -0.031 0.000 0.982 19 E CA 2.705 59.090 56.400 -0.025 0.000 0.800 19 E CB -0.372 29.318 29.700 -0.017 0.000 0.756 19 E HN 0.070 8.419 8.360 -0.018 0.000 0.449 20 L N 0.121 121.327 121.223 -0.029 0.000 1.989 20 L HA -0.402 3.921 4.340 -0.029 0.000 0.211 20 L C 1.608 178.442 176.870 -0.061 0.000 1.071 20 L CA 3.159 57.979 54.840 -0.033 0.000 0.749 20 L CB -0.527 41.520 42.059 -0.019 0.000 0.890 20 L HN 0.015 8.232 8.230 -0.022 0.000 0.431 21 A N -1.882 120.891 122.820 -0.078 0.000 1.859 21 A HA -0.500 3.709 4.320 -0.186 0.000 0.217 21 A C 1.911 179.425 177.584 -0.117 0.000 1.198 21 A CA 3.407 55.367 52.037 -0.128 0.000 0.629 21 A CB -0.986 17.945 19.000 -0.114 0.000 0.830 21 A HN 0.220 8.335 8.150 -0.059 0.000 0.446 22 Q N -0.789 118.965 119.800 -0.077 0.000 2.096 22 Q HA -0.370 3.931 4.340 -0.065 0.000 0.204 22 Q C 2.185 178.151 176.000 -0.056 0.000 0.982 22 Q CA 3.038 58.805 55.803 -0.061 0.000 0.850 22 Q CB 0.110 28.823 28.738 -0.042 0.000 0.901 22 Q HN 0.182 8.304 8.270 -0.063 0.110 0.422 23 K N -2.063 118.306 120.400 -0.050 0.000 2.296 23 K HA -0.165 4.135 4.320 -0.034 0.000 0.200 23 K C 1.579 178.153 176.600 -0.044 0.000 1.048 23 K CA 2.142 58.405 56.287 -0.039 0.000 0.966 23 K CB -0.312 32.170 32.500 -0.031 0.000 0.754 23 K HN -0.369 7.746 8.250 -0.051 0.104 0.466 24 V N -2.997 116.877 119.914 -0.065 0.000 2.407 24 V HA -0.228 3.869 4.120 -0.038 0.000 0.245 24 V C 0.665 176.714 176.094 -0.075 0.000 1.041 24 V CA 1.577 63.834 62.300 -0.071 0.000 1.040 24 V CB 0.423 32.173 31.823 -0.121 0.000 0.671 24 V HN -0.345 7.670 8.190 -0.082 0.126 0.455 25 G N -3.398 105.343 108.800 -0.098 0.000 2.367 25 G HA2 -0.151 3.841 3.960 -0.062 0.000 0.181 25 G HA3 -0.151 3.772 3.960 -0.061 0.000 0.181 25 G C -0.508 174.318 174.900 -0.123 0.000 1.000 25 G CA -0.312 44.738 45.100 -0.084 0.000 0.693 25 G HN -0.151 7.890 8.290 -0.112 0.182 0.480 26 V N 0.065 119.845 119.914 -0.223 0.000 3.441 26 V HA 0.457 4.448 4.120 -0.216 0.000 0.300 26 V C -1.530 174.448 176.094 -0.192 0.000 1.062 26 V CA -1.653 60.467 62.300 -0.300 0.000 1.064 26 V CB 1.294 32.675 31.823 -0.738 0.000 1.197 26 V HN -0.538 7.498 8.190 -0.256 0.000 0.451 27 D N -1.692 118.617 120.400 -0.153 0.000 2.283 27 D HA 0.030 4.627 4.640 -0.071 0.000 0.248 27 D C 0.966 177.214 176.300 -0.086 0.000 1.072 27 D CA -0.685 53.263 54.000 -0.086 0.000 0.929 27 D CB 1.042 41.818 40.800 -0.040 0.000 1.182 27 D HN -0.104 8.167 8.370 -0.165 0.000 0.433 28 Q N 1.148 120.917 119.800 -0.053 0.000 2.112 28 Q HA -0.517 3.797 4.340 -0.043 0.000 0.206 28 Q C 1.935 177.925 176.000 -0.017 0.000 0.987 28 Q CA 4.152 59.934 55.803 -0.035 0.000 0.858 28 Q CB 0.046 28.772 28.738 -0.021 0.000 0.905 28 Q HN 0.506 8.750 8.270 -0.043 0.000 0.420 29 Q N -1.526 118.271 119.800 -0.006 0.000 2.096 29 Q HA -0.372 3.977 4.340 0.015 0.000 0.204 29 Q C 2.099 178.121 176.000 0.037 0.000 0.982 29 Q CA 3.455 59.266 55.803 0.015 0.000 0.850 29 Q CB -0.393 28.355 28.738 0.016 0.000 0.901 29 Q HN 0.425 8.676 8.270 -0.012 0.011 0.422 30 A N -0.980 121.864 122.820 0.041 0.000 1.986 30 A HA -0.249 4.171 4.320 0.166 0.000 0.220 30 A C 2.236 179.898 177.584 0.131 0.000 1.171 30 A CA 3.111 55.219 52.037 0.119 0.000 0.640 30 A CB -0.920 18.143 19.000 0.105 0.000 0.811 30 A HN -0.385 7.915 8.150 0.003 -0.148 0.451 31 I N -2.344 118.253 120.570 0.045 0.000 2.286 31 I HA -0.345 3.887 4.170 0.103 0.000 0.245 31 I C 2.059 178.213 176.117 0.060 0.000 1.104 31 I CA 1.150 62.484 61.300 0.057 0.000 1.397 31 I CB -1.435 36.571 38.000 0.011 0.000 1.072 31 I HN -0.387 7.694 8.210 -0.004 0.127 0.417 32 E N 0.412 120.638 120.200 0.043 0.000 2.051 32 E HA -0.384 3.985 4.350 0.033 0.000 0.192 32 E C 2.167 178.793 176.600 0.043 0.000 0.991 32 E CA 3.443 59.865 56.400 0.036 0.000 0.799 32 E CB -0.381 29.334 29.700 0.026 0.000 0.748 32 E HN -0.276 8.033 8.360 0.032 0.070 0.449 33 Q N -1.476 118.356 119.800 0.053 0.000 2.170 33 Q HA -0.275 4.087 4.340 0.037 0.000 0.203 33 Q C 2.323 178.356 176.000 0.055 0.000 0.976 33 Q CA 2.853 58.687 55.803 0.051 0.000 0.858 33 Q CB -0.357 28.414 28.738 0.056 0.000 0.907 33 Q HN -0.001 8.304 8.270 0.059 0.000 0.433 34 L N 0.365 121.637 121.223 0.082 0.000 2.056 34 L HA -0.324 4.053 4.340 0.061 0.000 0.207 34 L C 2.369 179.271 176.870 0.054 0.000 1.078 34 L CA 2.611 57.500 54.840 0.081 0.000 0.749 34 L CB -0.094 42.047 42.059 0.138 0.000 0.901 34 L HN -0.453 7.747 8.230 0.104 0.093 0.433 35 E N -1.657 118.575 120.200 0.053 0.000 2.058 35 E HA -0.388 4.153 4.350 0.039 -0.168 0.194 35 E C 2.483 179.098 176.600 0.025 0.000 0.997 35 E CA 2.825 59.248 56.400 0.038 0.000 0.801 35 E CB -0.039 29.682 29.700 0.035 0.000 0.746 35 E HN 0.026 8.336 8.360 0.060 0.086 0.450 36 N N -2.903 115.811 118.700 0.024 0.000 2.521 36 N HA -0.147 4.600 4.740 0.012 0.000 0.188 36 N C 0.505 176.021 175.510 0.010 0.000 1.146 36 N CA 0.175 53.234 53.050 0.015 0.000 0.893 36 N CB 0.000 38.496 38.487 0.015 0.000 0.975 36 N HN -0.353 8.044 8.380 0.029 0.000 0.451 37 G N -1.127 107.680 108.800 0.011 0.000 2.141 37 G HA2 -0.409 3.616 3.960 0.001 0.000 0.242 37 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.242 37 G C 0.027 174.927 174.900 0.001 0.000 0.982 37 G CA 0.399 45.500 45.100 0.002 0.000 0.662 37 G HN -0.410 7.688 8.290 0.019 0.204 0.527 38 K N -1.397 119.009 120.400 0.009 0.000 2.167 38 K HA -0.062 4.259 4.320 0.002 0.000 0.203 38 K C -0.475 176.127 176.600 0.003 0.000 1.052 38 K CA 1.130 57.421 56.287 0.008 0.000 0.956 38 K CB 0.734 33.243 32.500 0.015 0.000 0.735 38 K HN 0.190 8.411 8.250 0.017 0.039 0.451 39 A N -0.334 122.490 122.820 0.008 0.000 2.252 39 A HA 0.085 4.392 4.320 -0.022 0.000 0.309 39 A C -0.345 177.217 177.584 -0.037 0.000 1.285 39 A CA -0.518 51.511 52.037 -0.014 0.000 0.900 39 A CB 0.528 19.532 19.000 0.007 0.000 1.157 39 A HN -0.696 7.467 8.150 0.021 0.000 0.536 40 K N 5.382 125.751 120.400 -0.052 0.000 1.997 40 K HA -0.144 4.149 4.320 -0.046 0.000 0.212 40 K C -0.407 176.140 176.600 -0.088 0.000 1.033 40 K CA 1.426 57.679 56.287 -0.057 0.000 0.950 40 K CB 0.298 32.770 32.500 -0.047 0.000 0.751 40 K HN 0.292 8.514 8.250 -0.048 0.000 0.444 41 R N 0.493 120.928 120.500 -0.109 0.000 2.363 41 R HA 0.276 4.513 4.340 -0.172 0.000 0.297 41 R C -2.149 174.023 176.300 -0.214 0.000 1.208 41 R CA -2.358 53.651 56.100 -0.151 0.000 1.121 41 R CB 0.189 30.428 30.300 -0.102 0.000 1.124 41 R HN 0.062 8.277 8.270 -0.091 0.000 0.561 42 P HA 0.167 4.423 4.420 -0.273 0.000 0.274 42 P C 0.556 177.543 177.300 -0.522 0.000 1.256 42 P CA -0.806 62.000 63.100 -0.490 0.000 0.795 42 P CB 1.000 32.203 31.700 -0.828 0.000 1.038 43 R N -0.380 119.924 120.500 -0.326 0.000 2.096 43 R HA -0.311 3.964 4.340 -0.108 0.000 0.240 43 R C 0.463 176.695 176.300 -0.113 0.000 1.139 43 R CA 2.413 58.432 56.100 -0.136 0.000 0.952 43 R CB -0.723 29.582 30.300 0.008 0.000 0.854 43 R HN 0.405 8.541 8.270 -0.223 0.000 0.436 44 F N -5.769 114.190 119.950 0.014 0.000 2.811 44 F HA 0.403 5.141 4.527 0.014 -0.202 0.301 44 F C 0.351 176.164 175.800 0.021 0.000 1.151 44 F CA -2.686 55.323 58.000 0.015 0.000 1.412 44 F CB -1.129 37.879 39.000 0.015 0.000 1.113 44 F HN -0.564 7.491 8.300 -0.388 0.012 0.579 45 L N 3.439 124.566 121.223 -0.160 0.000 2.021 45 L HA -0.269 4.086 4.340 0.026 0.000 0.215 45 L C -0.933 175.990 176.870 0.088 0.000 1.074 45 L CA 5.365 60.178 54.840 -0.045 0.000 0.760 45 L CB -2.183 39.792 42.059 -0.140 0.000 0.889 45 L HN -0.368 7.575 8.230 -0.364 0.069 0.433 46 P HA -0.184 4.280 4.420 0.074 0.000 0.219 46 P C 1.694 179.052 177.300 0.097 0.000 1.150 46 P CA 2.530 65.675 63.100 0.076 0.000 0.814 46 P CB -0.606 31.124 31.700 0.050 0.000 0.787 47 E N 0.229 120.508 120.200 0.132 0.000 2.028 47 E HA -0.294 4.105 4.350 0.081 0.000 0.191 47 E C 2.391 179.064 176.600 0.122 0.000 0.988 47 E CA 3.106 59.578 56.400 0.121 0.000 0.799 47 E CB -0.465 29.322 29.700 0.144 0.000 0.755 47 E HN -0.285 8.033 8.360 0.163 0.140 0.447 48 L N -0.155 121.192 121.223 0.206 0.000 2.046 48 L HA -0.401 3.994 4.340 0.090 0.000 0.208 48 L C 1.485 178.433 176.870 0.131 0.000 1.077 48 L CA 3.519 58.464 54.840 0.175 0.000 0.747 48 L CB -0.038 42.213 42.059 0.320 0.000 0.896 48 L HN 0.273 8.699 8.230 0.327 0.000 0.432 49 A N -1.204 121.700 122.820 0.140 0.000 1.865 49 A HA -0.401 3.995 4.320 0.125 0.000 0.217 49 A C 1.805 179.421 177.584 0.054 0.000 1.191 49 A CA 3.344 55.448 52.037 0.111 0.000 0.623 49 A CB -0.964 18.109 19.000 0.121 0.000 0.826 49 A HN 0.112 8.362 8.150 0.165 0.000 0.444 50 R N -0.586 119.943 120.500 0.050 0.000 2.080 50 R HA -0.404 3.943 4.340 0.011 0.000 0.236 50 R C 2.217 178.522 176.300 0.007 0.000 1.137 50 R CA 3.199 59.313 56.100 0.023 0.000 0.943 50 R CB 0.029 30.346 30.300 0.028 0.000 0.846 50 R HN 0.101 8.298 8.270 0.068 0.113 0.431 51 A N -1.803 121.026 122.820 0.016 0.000 1.972 51 A HA -0.256 4.059 4.320 -0.007 0.000 0.219 51 A C 1.967 179.543 177.584 -0.013 0.000 1.169 51 A CA 2.811 54.848 52.037 -0.000 0.000 0.635 51 A CB -0.276 18.724 19.000 0.000 0.000 0.810 51 A HN 0.190 8.361 8.150 0.034 0.000 0.446 52 L N -3.234 117.985 121.223 -0.008 0.000 2.291 52 L HA -0.198 4.121 4.340 -0.035 0.000 0.214 52 L C 0.420 177.234 176.870 -0.095 0.000 1.120 52 L CA 0.687 55.505 54.840 -0.037 0.000 0.799 52 L CB 0.385 42.441 42.059 -0.005 0.000 0.925 52 L HN 0.134 8.175 8.230 0.017 0.199 0.446 53 G N -2.730 106.019 108.800 -0.085 0.000 2.140 53 G HA2 -0.334 3.581 3.960 -0.076 0.000 0.211 53 G HA3 -0.334 3.552 3.960 -0.124 0.000 0.211 53 G C -0.819 173.978 174.900 -0.172 0.000 1.013 53 G CA 0.279 45.312 45.100 -0.112 0.000 0.705 53 G HN -0.385 7.733 8.290 -0.048 0.143 0.508 54 V N -4.002 115.822 119.914 -0.150 0.000 3.160 54 V HA 0.560 4.538 4.120 -0.237 0.000 0.310 54 V C -1.900 174.199 176.094 0.008 0.000 1.181 54 V CA -2.860 59.330 62.300 -0.184 0.000 1.047 54 V CB 2.669 34.234 31.823 -0.429 0.000 1.068 54 V HN -0.155 7.988 8.190 -0.078 0.000 0.441 55 A N -0.659 122.220 122.820 0.100 0.000 2.287 55 A HA 0.205 4.575 4.320 0.083 0.000 0.273 55 A C 1.001 178.695 177.584 0.183 0.000 1.091 55 A CA -0.697 51.420 52.037 0.133 0.000 0.817 55 A CB 1.553 20.638 19.000 0.141 0.000 1.069 55 A HN 0.046 8.271 8.150 0.125 0.000 0.492 56 V N 1.484 121.471 119.914 0.122 0.000 2.392 56 V HA -0.504 3.687 4.120 0.118 0.000 0.249 56 V C 1.579 177.732 176.094 0.099 0.000 1.059 56 V CA 3.732 66.094 62.300 0.103 0.000 1.051 56 V CB 0.085 31.943 31.823 0.058 0.000 0.658 56 V HN 0.445 8.689 8.190 0.090 0.000 0.455 57 D N -0.262 120.197 120.400 0.099 0.000 2.144 57 D HA -0.197 4.463 4.640 0.033 0.000 0.199 57 D C 1.967 178.320 176.300 0.088 0.000 0.984 57 D CA 3.315 57.358 54.000 0.072 0.000 0.834 57 D CB -0.300 40.540 40.800 0.066 0.000 0.955 57 D HN 0.016 8.442 8.370 0.093 0.000 0.465 58 W N 0.487 121.789 121.300 0.005 0.000 2.355 58 W HA -0.326 4.416 4.660 0.005 -0.079 0.309 58 W C 1.799 178.322 176.519 0.008 0.000 1.206 58 W CA 3.227 60.575 57.345 0.007 0.000 1.284 58 W CB 0.056 29.521 29.460 0.009 0.000 1.145 58 W HN -0.301 7.965 8.180 0.307 0.098 0.502 59 L N -1.753 119.634 121.223 0.274 0.000 1.989 59 L HA -0.592 3.809 4.340 0.102 0.000 0.211 59 L C 2.506 179.325 176.870 -0.086 0.000 1.071 59 L CA 3.445 58.358 54.840 0.121 0.000 0.749 59 L CB -0.303 41.873 42.059 0.194 0.000 0.890 59 L HN 0.103 8.486 8.230 0.367 0.067 0.431 60 L N -2.347 118.845 121.223 -0.051 0.000 1.989 60 L HA -0.409 3.891 4.340 -0.067 0.000 0.211 60 L C 2.753 179.542 176.870 -0.136 0.000 1.071 60 L CA 3.125 57.920 54.840 -0.075 0.000 0.749 60 L CB -0.088 41.946 42.059 -0.042 0.000 0.890 60 L HN 0.586 8.708 8.230 0.008 0.114 0.431 61 N N -4.899 113.693 118.700 -0.179 0.000 2.557 61 N HA 0.070 4.717 4.740 -0.155 0.000 0.217 61 N C -0.229 175.094 175.510 -0.313 0.000 1.062 61 N CA 0.379 53.316 53.050 -0.187 0.000 0.863 61 N CB 2.773 41.193 38.487 -0.112 0.000 1.390 61 N HN 0.195 8.380 8.380 -0.143 0.109 0.445 62 G N 0.479 108.972 108.800 -0.511 0.000 3.026 62 G HA2 -0.212 2.759 3.960 -1.803 0.000 0.252 62 G HA3 -0.212 3.329 3.960 -0.700 0.000 0.252 62 G C -1.006 173.671 174.900 -0.373 0.000 1.070 62 G CA -0.148 44.447 45.100 -0.840 0.000 1.183 62 G HN -0.824 7.090 8.290 -0.462 0.099 0.571 63 A N 0.000 122.736 122.820 -0.140 0.000 2.254 63 A HA 0.000 4.355 4.320 0.058 0.000 0.244 63 A CA 0.000 52.125 52.037 0.146 0.000 0.836 63 A CB 0.000 19.146 19.000 0.243 0.000 0.831 63 A HN 0.000 8.041 8.150 -0.182 0.000 0.486