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 1haj_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.148 4.170 -0.036 0.000 0.000 1 I C 0.000 176.083 176.117 -0.056 0.000 0.000 1 I CA 0.000 61.276 61.300 -0.040 0.000 0.000 1 I CB 0.000 37.974 38.000 -0.043 0.000 0.000 2 V N 0.598 120.463 119.914 -0.081 0.000 2.540 2 V HA 0.769 5.035 4.120 -0.093 -0.202 0.302 2 V C -1.344 174.631 176.094 -0.198 0.000 1.035 2 V CA -2.544 59.688 62.300 -0.113 0.000 0.873 2 V CB 1.454 33.219 31.823 -0.097 0.000 0.992 2 V HN 0.210 8.626 8.190 -0.081 -0.274 0.428 3 c N 5.825 124.295 118.600 -0.217 0.000 2.913 3 c HA 0.483 4.845 4.570 -0.446 -0.060 0.322 3 c C -0.945 172.949 174.090 -0.327 0.000 1.292 3 c CA -1.771 54.368 56.329 -0.316 0.000 1.649 3 c CB 4.365 46.756 42.510 -0.198 0.000 2.139 3 c HN 0.503 8.641 8.230 -0.154 0.000 0.475 4 H N 0.004 119.024 119.070 -0.085 0.000 2.502 4 H HA 0.581 5.253 4.556 -0.058 -0.151 0.327 4 H C -0.716 174.539 175.328 -0.121 0.000 1.099 4 H CA -0.485 55.517 56.048 -0.078 0.000 1.323 4 H CB 1.112 30.843 29.762 -0.052 0.000 1.450 4 H HN 0.544 9.036 8.280 -0.329 -0.409 0.502 5 T N 0.975 115.548 114.554 0.033 0.000 2.908 5 T HA 0.275 4.565 4.350 -0.100 0.000 0.290 5 T C -0.860 173.840 174.700 0.000 0.000 1.034 5 T CA -1.540 60.541 62.100 -0.032 0.000 1.010 5 T CB 1.976 70.823 68.868 -0.035 0.000 1.068 5 T HN 1.042 9.203 8.240 0.075 0.123 0.481 6 T N 2.884 117.437 114.554 -0.002 0.000 3.231 6 T HA 0.221 4.581 4.350 0.016 0.000 0.292 6 T C 0.039 174.756 174.700 0.029 0.000 1.001 6 T CA -1.218 60.894 62.100 0.022 0.000 0.920 6 T CB -0.363 68.533 68.868 0.046 0.000 1.140 6 T HN 0.270 8.498 8.240 -0.021 0.000 0.525 7 A N 3.691 126.525 122.820 0.023 0.000 2.929 7 A HA 0.202 4.546 4.320 0.040 0.000 0.279 7 A C -0.725 176.872 177.584 0.021 0.000 1.418 7 A CA 0.125 52.180 52.037 0.030 0.000 1.035 7 A CB -1.683 17.337 19.000 0.033 0.000 1.047 7 A HN 0.206 8.363 8.150 0.011 0.000 0.609 8 T N -2.952 111.612 114.554 0.017 0.000 2.626 8 T HA 0.046 4.404 4.350 0.012 0.000 0.299 8 T C -0.450 174.254 174.700 0.007 0.000 1.181 8 T CA -0.540 61.566 62.100 0.011 0.000 1.053 8 T CB 0.801 69.673 68.868 0.007 0.000 1.566 8 T HN -0.455 7.692 8.240 0.018 0.103 0.486 9 S N 1.219 116.920 115.700 0.002 0.000 2.336 9 S HA -0.006 4.462 4.470 -0.002 0.000 0.214 9 S C -0.991 173.603 174.600 -0.011 0.000 1.032 9 S CA 1.512 59.710 58.200 -0.004 0.000 1.001 9 S CB -0.925 62.272 63.200 -0.005 0.000 0.953 9 S HN 0.149 8.460 8.310 0.002 0.000 0.430 10 P HA 0.224 4.625 4.420 -0.032 0.000 0.285 10 P C -1.774 175.516 177.300 -0.018 0.000 1.269 10 P CA -0.850 62.237 63.100 -0.022 0.000 0.844 10 P CB 1.265 32.953 31.700 -0.020 0.000 1.094 11 I N -3.630 116.922 120.570 -0.029 0.000 2.416 11 I HA 0.363 4.639 4.170 -0.006 -0.110 0.288 11 I C -0.517 175.595 176.117 -0.008 0.000 1.051 11 I CA -0.555 60.733 61.300 -0.020 0.000 1.375 11 I CB 0.116 38.092 38.000 -0.040 0.000 1.407 11 I HN 0.023 8.206 8.210 -0.045 0.000 0.516 12 S N 7.088 122.800 115.700 0.019 0.000 2.851 12 S HA 0.421 4.916 4.470 0.041 0.000 0.313 12 S C -2.152 172.506 174.600 0.098 0.000 1.163 12 S CA -1.332 56.894 58.200 0.043 0.000 0.850 12 S CB 2.353 65.567 63.200 0.023 0.000 1.245 12 S HN 0.041 8.363 8.310 0.020 0.000 0.558 13 A N -0.328 122.548 122.820 0.094 0.000 2.427 13 A HA 0.832 5.309 4.320 0.040 -0.134 0.298 13 A C -1.625 175.959 177.584 0.000 0.000 1.036 13 A CA -0.529 51.547 52.037 0.064 0.000 0.701 13 A CB 2.413 21.483 19.000 0.116 0.000 1.250 13 A HN 0.066 8.257 8.150 0.068 0.000 0.412 14 V N 1.620 121.515 119.914 -0.032 0.000 3.240 14 V HA 0.390 4.498 4.120 -0.020 0.000 0.306 14 V C -1.538 174.528 176.094 -0.047 0.000 1.227 14 V CA -2.946 59.336 62.300 -0.030 0.000 1.047 14 V CB 4.092 35.902 31.823 -0.021 0.000 1.203 14 V HN 0.334 8.495 8.190 -0.049 0.000 0.471 15 T N 3.806 118.339 114.554 -0.034 0.000 2.788 15 T HA 0.381 4.912 4.350 -0.047 -0.209 0.296 15 T C -0.737 173.946 174.700 -0.028 0.000 1.009 15 T CA -0.632 61.447 62.100 -0.035 0.000 0.949 15 T CB 0.179 69.032 68.868 -0.026 0.000 0.946 15 T HN 0.031 8.257 8.240 -0.025 0.000 0.453 16 c N 7.999 126.579 118.600 -0.032 0.000 2.633 16 c HA 0.005 4.565 4.570 -0.018 0.000 0.415 16 c C -0.544 173.538 174.090 -0.014 0.000 1.393 16 c CA -2.464 53.852 56.329 -0.021 0.000 1.700 16 c CB -2.195 40.303 42.510 -0.021 0.000 2.541 16 c HN -0.102 8.102 8.230 -0.043 0.000 0.603 17 P HA 0.202 4.617 4.420 -0.007 0.000 0.277 17 P C -2.151 175.147 177.300 -0.004 0.000 1.276 17 P CA -2.017 61.080 63.100 -0.006 0.000 0.788 17 P CB -0.392 31.306 31.700 -0.003 0.000 1.114 18 P HA -0.263 4.155 4.420 -0.003 0.000 0.221 18 P C -1.271 176.029 177.300 -0.000 0.000 1.287 18 P CA 1.222 64.321 63.100 -0.002 0.000 1.317 18 P CB -1.455 30.244 31.700 -0.002 0.000 1.721 19 G N 1.899 110.699 108.800 0.001 0.000 4.178 19 G HA2 0.016 3.979 3.960 0.005 0.000 0.188 19 G HA3 0.016 3.977 3.960 0.002 0.000 0.188 19 G C -1.483 173.420 174.900 0.006 0.000 0.968 19 G CA 0.693 45.795 45.100 0.003 0.000 0.965 19 G HN 0.268 8.541 8.290 -0.001 0.017 0.396 20 E N 0.644 120.847 120.200 0.006 0.000 2.222 20 E HA 0.268 4.626 4.350 0.013 0.000 0.267 20 E C -1.234 175.367 176.600 0.001 0.000 0.884 20 E CA -1.111 55.295 56.400 0.010 0.000 0.764 20 E CB 2.101 31.812 29.700 0.019 0.000 1.169 20 E HN -0.547 7.814 8.360 0.003 0.000 0.413 21 N N 1.651 120.352 118.700 0.002 0.000 2.239 21 N HA 0.172 4.905 4.740 -0.012 0.000 0.208 21 N C -0.656 174.850 175.510 -0.007 0.000 1.200 21 N CA -0.292 52.755 53.050 -0.005 0.000 0.895 21 N CB 2.342 40.827 38.487 -0.004 0.000 1.085 21 N HN 0.186 8.571 8.380 0.009 0.000 0.500 22 L N -2.229 118.998 121.223 0.006 0.000 2.332 22 L HA 0.472 4.890 4.340 -0.001 -0.078 0.269 22 L C -1.192 175.688 176.870 0.017 0.000 1.016 22 L CA -0.996 53.851 54.840 0.012 0.000 0.809 22 L CB 2.905 44.979 42.059 0.026 0.000 1.280 22 L HN 0.075 8.313 8.230 0.014 0.000 0.447 23 c N -2.369 116.237 118.600 0.010 0.000 2.505 23 c HA 0.501 5.046 4.570 -0.043 0.000 0.358 23 c C -1.233 172.904 174.090 0.077 0.000 1.226 23 c CA -1.395 54.924 56.329 -0.017 0.000 1.900 23 c CB 2.312 44.776 42.510 -0.078 0.000 2.306 23 c HN 0.308 8.544 8.230 0.010 0.000 0.512 24 Y N -4.420 115.877 120.300 -0.005 0.000 2.544 24 Y HA 0.895 5.694 4.550 -0.007 -0.253 0.342 24 Y C -2.844 173.061 175.900 0.007 0.000 1.062 24 Y CA -2.309 55.788 58.100 -0.006 0.000 1.023 24 Y CB 3.178 41.626 38.460 -0.020 0.000 1.308 24 Y HN 0.925 9.044 8.280 -0.268 0.000 0.457 25 R N 2.659 123.318 120.500 0.265 0.000 2.500 25 R HA 0.505 5.122 4.340 0.147 -0.189 0.299 25 R C -1.466 174.939 176.300 0.176 0.000 1.038 25 R CA -1.538 54.666 56.100 0.173 0.000 0.903 25 R CB 3.542 33.885 30.300 0.072 0.000 1.177 25 R HN 0.366 8.685 8.270 0.250 0.101 0.455 26 K N 8.446 128.963 120.400 0.194 0.000 2.144 26 K HA 0.514 5.001 4.320 0.008 -0.163 0.270 26 K C -1.420 175.227 176.600 0.077 0.000 1.005 26 K CA -0.478 55.844 56.287 0.059 0.000 0.932 26 K CB 2.231 34.711 32.500 -0.035 0.000 1.021 26 K HN -0.029 8.272 8.250 0.263 0.108 0.462 27 M N 4.765 124.401 119.600 0.060 0.000 2.371 27 M HA 0.856 5.839 4.480 0.267 -0.342 0.287 27 M C -2.133 174.339 176.300 0.287 0.000 1.149 27 M CA -0.685 54.722 55.300 0.178 0.000 0.929 27 M CB 5.098 37.748 32.600 0.084 0.000 1.683 27 M HN 0.848 9.125 8.290 -0.022 0.000 0.470 28 W N -1.772 119.486 121.300 -0.070 0.000 4.199 28 W HA 0.517 5.125 4.660 -0.088 0.000 0.288 28 W C -2.352 174.138 176.519 -0.047 0.000 1.244 28 W CA -2.153 55.129 57.345 -0.106 0.000 1.309 28 W CB -0.265 29.043 29.460 -0.254 0.000 1.199 28 W HN 0.023 8.580 8.180 0.485 -0.087 0.485 29 c N 7.408 126.009 118.600 0.002 0.000 2.638 29 c HA -0.190 4.473 4.570 -0.073 -0.137 0.400 29 c C 0.208 174.164 174.090 -0.224 0.000 1.421 29 c CA 0.436 56.719 56.329 -0.078 0.000 1.492 29 c CB -1.930 40.584 42.510 0.007 0.000 2.372 29 c HN 0.520 8.802 8.230 0.087 0.000 0.618 30 D N 3.589 123.803 120.400 -0.311 0.000 2.341 30 D HA -0.030 4.321 4.640 -0.482 0.000 0.245 30 D C 0.366 176.610 176.300 -0.093 0.000 1.106 30 D CA -0.757 53.045 54.000 -0.330 0.000 0.905 30 D CB 1.011 41.623 40.800 -0.313 0.000 1.202 30 D HN 0.518 8.592 8.370 -0.244 0.150 0.426 31 A N 0.397 123.165 122.820 -0.087 0.000 3.411 31 A HA -0.244 4.019 4.320 -0.095 0.000 0.264 31 A C -1.154 176.372 177.584 -0.097 0.000 2.183 31 A CA 1.709 53.695 52.037 -0.085 0.000 1.619 31 A CB -1.888 17.052 19.000 -0.100 0.000 0.692 31 A HN 0.529 8.599 8.150 -0.134 0.000 0.584 32 F N -2.259 117.649 119.950 -0.069 0.000 2.991 32 F HA -0.042 4.463 4.527 -0.037 0.000 0.315 32 F C 0.102 175.877 175.800 -0.042 0.000 1.263 32 F CA -0.347 57.623 58.000 -0.050 0.000 0.886 32 F CB 0.638 39.607 39.000 -0.052 0.000 1.589 32 F HN 0.255 8.517 8.300 0.043 0.063 0.488 33 c N 0.670 119.327 118.600 0.094 0.000 2.399 33 c HA -0.457 4.147 4.570 0.057 0.000 0.282 33 c C 1.514 175.655 174.090 0.084 0.000 1.227 33 c CA 2.374 58.742 56.329 0.066 0.000 1.827 33 c CB -1.683 40.848 42.510 0.035 0.000 2.068 33 c HN 0.072 8.324 8.230 0.037 0.000 0.500 34 S N -0.221 115.545 115.700 0.110 0.000 2.336 34 S HA -0.165 4.348 4.470 0.072 0.000 0.216 34 S C 0.963 175.651 174.600 0.147 0.000 1.032 34 S CA 2.457 60.723 58.200 0.110 0.000 0.973 34 S CB -0.394 62.861 63.200 0.092 0.000 0.888 34 S HN 0.032 8.354 8.310 0.106 0.052 0.455 35 S N 0.532 116.403 115.700 0.285 0.000 2.339 35 S HA -0.044 4.471 4.470 0.074 0.000 0.189 35 S C 1.151 175.759 174.600 0.013 0.000 0.966 35 S CA 1.623 59.907 58.200 0.139 0.000 0.925 35 S CB 0.227 63.475 63.200 0.080 0.000 0.890 35 S HN -0.570 8.038 8.310 0.497 0.000 0.539 36 R N 0.406 120.863 120.500 -0.072 0.000 2.104 36 R HA -0.138 4.135 4.340 -0.112 0.000 0.219 36 R C 0.510 176.832 176.300 0.037 0.000 1.150 36 R CA 1.262 57.314 56.100 -0.079 0.000 0.900 36 R CB 0.076 30.284 30.300 -0.155 0.000 0.804 36 R HN 0.125 8.313 8.270 -0.137 0.000 0.448 37 G N -3.235 105.622 108.800 0.093 0.000 2.498 37 G HA2 -0.371 3.619 3.960 0.050 0.000 0.245 37 G HA3 -0.371 3.781 3.960 0.040 -0.168 0.245 37 G C -0.723 174.161 174.900 -0.027 0.000 1.204 37 G CA -0.502 44.622 45.100 0.039 0.000 0.933 37 G HN -0.482 8.030 8.290 0.191 -0.108 0.574 38 K N 3.764 124.164 120.400 -0.000 0.000 2.366 38 K HA -0.378 4.079 4.320 0.011 -0.130 0.272 38 K C -0.840 175.780 176.600 0.033 0.000 1.151 38 K CA 0.534 56.833 56.287 0.021 0.000 1.173 38 K CB -1.374 31.155 32.500 0.049 0.000 0.853 38 K HN -0.013 8.249 8.250 0.020 0.000 0.473 39 V N 6.215 126.129 119.914 -0.000 0.000 2.637 39 V HA -0.212 3.944 4.120 0.060 0.000 0.296 39 V C -0.433 175.811 176.094 0.251 0.000 1.046 39 V CA 0.250 62.607 62.300 0.094 0.000 1.066 39 V CB 0.527 32.369 31.823 0.033 0.000 0.968 39 V HN 0.887 8.858 8.190 -0.156 0.126 0.483 40 V N 6.385 126.422 119.914 0.205 0.000 2.394 40 V HA 0.646 5.059 4.120 0.140 -0.209 0.282 40 V C -0.207 176.010 176.094 0.205 0.000 1.031 40 V CA -2.012 60.395 62.300 0.179 0.000 0.881 40 V CB 0.641 32.558 31.823 0.156 0.000 0.982 40 V HN 0.048 8.355 8.190 0.195 0.000 0.451 41 E N 6.546 126.855 120.200 0.181 0.000 2.320 41 E HA 0.384 4.832 4.350 0.163 0.000 0.264 41 E C -1.870 174.811 176.600 0.134 0.000 0.923 41 E CA -2.740 53.767 56.400 0.178 0.000 0.796 41 E CB 4.218 34.040 29.700 0.203 0.000 1.262 41 E HN 0.361 8.818 8.360 0.162 0.000 0.428 42 L N -1.449 119.806 121.223 0.052 0.000 2.465 42 L HA 0.674 5.051 4.340 -0.243 -0.183 0.257 42 L C -1.246 175.292 176.870 -0.554 0.000 0.988 42 L CA -1.113 53.610 54.840 -0.195 0.000 0.827 42 L CB 5.006 47.025 42.059 -0.067 0.000 1.397 42 L HN 0.274 8.557 8.230 0.088 0.000 0.410 43 G N -0.521 107.605 108.800 -1.123 0.000 2.340 43 G HA2 -0.026 3.252 3.960 -1.137 0.000 0.298 43 G HA3 -0.026 3.664 3.960 -0.451 0.000 0.298 43 G C -3.154 171.204 174.900 -0.904 0.000 1.498 43 G CA 0.359 44.820 45.100 -1.065 0.000 0.847 43 G HN -0.250 7.461 8.290 -0.965 0.000 0.594 44 c N 0.804 119.256 118.600 -0.247 0.000 2.351 44 c HA 0.614 5.211 4.570 -0.083 -0.077 0.359 44 c C -1.114 173.080 174.090 0.172 0.000 1.193 44 c CA -1.889 54.415 56.329 -0.042 0.000 2.270 44 c CB 1.074 43.562 42.510 -0.037 0.000 2.369 44 c HN 0.285 8.431 8.230 -0.139 0.000 0.553 45 A N 3.510 126.414 122.820 0.140 0.000 2.564 45 A HA 0.325 4.712 4.320 0.112 0.000 0.291 45 A C -2.447 175.174 177.584 0.061 0.000 1.102 45 A CA -0.234 51.880 52.037 0.130 0.000 0.660 45 A CB 2.655 21.760 19.000 0.176 0.000 1.283 45 A HN 0.972 9.057 8.150 0.079 0.112 0.430 46 A N -1.450 121.392 122.820 0.037 0.000 2.108 46 A HA 0.060 4.391 4.320 0.018 0.000 0.206 46 A C -0.742 176.850 177.584 0.013 0.000 1.212 46 A CA 1.137 53.185 52.037 0.019 0.000 0.843 46 A CB 0.204 19.211 19.000 0.011 0.000 0.902 46 A HN 0.475 8.646 8.150 0.034 0.000 0.477 47 T N -3.704 110.855 114.554 0.009 0.000 2.841 47 T HA 0.218 4.569 4.350 0.002 0.000 0.276 47 T C -1.538 173.162 174.700 -0.000 0.000 1.003 47 T CA -1.694 60.406 62.100 -0.000 0.000 0.995 47 T CB 2.242 71.104 68.868 -0.011 0.000 1.260 47 T HN -0.700 7.546 8.240 0.011 0.000 0.581 48 c N 2.531 121.126 118.600 -0.008 0.000 2.814 48 c HA 0.355 4.918 4.570 -0.010 0.000 0.269 48 c C -1.858 172.216 174.090 -0.026 0.000 1.090 48 c CA -2.781 53.541 56.329 -0.011 0.000 1.492 48 c CB -1.231 41.280 42.510 0.000 0.000 1.825 48 c HN 0.204 8.428 8.230 -0.010 0.000 0.442 49 P HA 0.205 4.600 4.420 -0.041 0.000 0.275 49 P C -1.496 175.774 177.300 -0.050 0.000 1.266 49 P CA -0.361 62.707 63.100 -0.054 0.000 0.793 49 P CB 0.743 32.394 31.700 -0.081 0.000 1.074 50 S N -1.020 114.654 115.700 -0.044 0.000 2.599 50 S HA 0.265 4.712 4.470 -0.038 0.000 0.287 50 S C -0.674 173.905 174.600 -0.035 0.000 1.105 50 S CA -0.976 57.203 58.200 -0.035 0.000 0.899 50 S CB 1.491 64.680 63.200 -0.019 0.000 1.100 50 S HN 0.063 8.348 8.310 -0.042 0.000 0.482 51 K N 0.622 121.006 120.400 -0.027 0.000 2.556 51 K HA 0.129 4.446 4.320 -0.006 0.000 0.289 51 K C -1.888 174.721 176.600 0.014 0.000 1.040 51 K CA -1.017 55.262 56.287 -0.013 0.000 0.894 51 K CB 1.374 33.851 32.500 -0.037 0.000 1.547 51 K HN -0.187 8.049 8.250 -0.024 0.000 0.417 52 K N 1.241 121.671 120.400 0.049 0.000 2.382 52 K HA 0.063 4.419 4.320 0.059 0.000 0.275 52 K C -0.662 175.998 176.600 0.101 0.000 1.009 52 K CA -1.437 54.899 56.287 0.083 0.000 0.970 52 K CB 0.296 32.868 32.500 0.119 0.000 0.934 52 K HN 0.113 8.397 8.250 0.056 0.000 0.479 53 P HA -0.300 4.407 4.420 0.063 -0.249 0.218 53 P C 0.420 177.806 177.300 0.144 0.000 1.150 53 P CA 2.130 65.287 63.100 0.095 0.000 0.841 53 P CB -0.084 31.670 31.700 0.091 0.000 0.784 54 Y N -3.587 116.761 120.300 0.081 0.000 2.298 54 Y HA -0.250 4.390 4.550 0.150 0.000 0.287 54 Y C 0.010 176.033 175.900 0.206 0.000 1.164 54 Y CA 1.777 59.961 58.100 0.139 0.000 1.229 54 Y CB 0.212 38.742 38.460 0.117 0.000 0.977 54 Y HN -0.503 7.912 8.280 0.288 0.038 0.538 55 E N -1.205 118.918 120.200 -0.127 0.000 2.649 55 E HA 0.192 4.344 4.350 -0.331 0.000 0.310 55 E C -2.168 174.322 176.600 -0.182 0.000 1.036 55 E CA -0.289 55.917 56.400 -0.324 0.000 0.772 55 E CB 1.797 31.167 29.700 -0.551 0.000 1.513 55 E HN -0.008 8.222 8.360 0.051 0.160 0.384 56 E N 4.702 124.828 120.200 -0.123 0.000 2.263 56 E HA 0.365 4.663 4.350 -0.087 0.000 0.264 56 E C -2.140 174.406 176.600 -0.090 0.000 0.923 56 E CA -1.776 54.576 56.400 -0.080 0.000 0.802 56 E CB 4.102 33.791 29.700 -0.019 0.000 1.228 56 E HN -0.068 8.239 8.360 -0.089 0.000 0.417 57 V N -0.696 119.176 119.914 -0.071 0.000 2.623 57 V HA 0.712 5.015 4.120 -0.008 -0.188 0.304 57 V C -0.496 175.603 176.094 0.007 0.000 1.054 57 V CA -3.090 59.187 62.300 -0.038 0.000 0.882 57 V CB 1.948 33.703 31.823 -0.114 0.000 1.002 57 V HN 0.174 8.325 8.190 -0.065 0.000 0.424 58 T N 3.428 118.010 114.554 0.047 0.000 2.729 58 T HA 0.235 4.602 4.350 0.028 0.000 0.296 58 T C -0.234 174.511 174.700 0.076 0.000 0.928 58 T CA -1.632 60.496 62.100 0.047 0.000 1.045 58 T CB -0.200 68.691 68.868 0.038 0.000 0.902 58 T HN 0.768 8.941 8.240 0.064 0.105 0.500 59 c N 4.099 122.733 118.600 0.057 0.000 2.355 59 c HA 0.865 5.730 4.570 0.104 -0.233 0.332 59 c C 0.684 174.798 174.090 0.041 0.000 1.255 59 c CA -2.565 53.804 56.329 0.067 0.000 1.792 59 c CB 0.630 43.172 42.510 0.052 0.000 2.300 59 c HN 0.244 8.495 8.230 0.035 0.000 0.515 60 c N 2.220 120.841 118.600 0.036 0.000 2.971 60 c HA 0.316 4.896 4.570 0.018 0.000 0.310 60 c C -0.697 173.400 174.090 0.010 0.000 1.285 60 c CA -1.745 54.596 56.329 0.019 0.000 1.593 60 c CB 2.715 45.235 42.510 0.016 0.000 2.076 60 c HN 0.453 8.710 8.230 0.045 0.000 0.472 61 S N -0.255 115.447 115.700 0.004 0.000 2.624 61 S HA 0.231 4.700 4.470 -0.002 0.000 0.246 61 S C -0.838 173.757 174.600 -0.009 0.000 1.072 61 S CA -0.151 58.048 58.200 -0.002 0.000 1.045 61 S CB -0.612 62.588 63.200 0.001 0.000 0.851 61 S HN 0.275 8.588 8.310 0.005 0.000 0.480 62 T N 2.698 117.244 114.554 -0.014 0.000 2.773 62 T HA 0.188 4.527 4.350 -0.018 0.000 0.278 62 T C -1.840 172.835 174.700 -0.041 0.000 1.011 62 T CA -1.539 60.550 62.100 -0.019 0.000 1.014 62 T CB 1.857 70.720 68.868 -0.009 0.000 1.293 62 T HN -0.706 7.455 8.240 -0.012 0.072 0.554 63 D N -0.321 120.052 120.400 -0.045 0.000 2.253 63 D HA 0.043 4.771 4.640 -0.110 -0.154 0.249 63 D C 0.277 176.520 176.300 -0.095 0.000 1.049 63 D CA -0.518 53.433 54.000 -0.081 0.000 0.929 63 D CB 1.500 42.265 40.800 -0.059 0.000 1.176 63 D HN -0.089 8.264 8.370 -0.028 0.000 0.437 64 K N -2.227 118.029 120.400 -0.240 0.000 2.938 64 K HA -0.438 3.115 4.320 -1.278 0.000 0.250 64 K C 0.848 177.498 176.600 0.083 0.000 0.939 64 K CA 1.198 57.315 56.287 -0.284 0.000 0.694 64 K CB -3.188 29.361 32.500 0.083 0.000 1.267 64 K HN 0.257 8.321 8.250 -0.310 0.000 0.483 65 c N -6.584 112.007 118.600 -0.014 0.000 2.696 65 c HA 0.032 4.646 4.570 0.073 0.000 0.264 65 c C -0.642 173.503 174.090 0.091 0.000 1.288 65 c CA -1.129 55.230 56.329 0.050 0.000 1.717 65 c CB -0.365 42.151 42.510 0.010 0.000 1.893 65 c HN 0.058 8.191 8.230 -0.111 0.030 0.577 66 N N -1.916 116.871 118.700 0.145 0.000 2.761 66 N HA 0.212 5.007 4.740 0.092 0.000 0.317 66 N C -2.458 173.206 175.510 0.256 0.000 1.546 66 N CA -2.654 50.482 53.050 0.143 0.000 1.015 66 N CB -0.256 38.251 38.487 0.033 0.000 1.343 66 N HN -0.034 8.357 8.380 0.099 0.048 0.504 67 P HA 0.070 4.379 4.420 -0.186 0.000 0.280 67 P C -1.309 175.999 177.300 0.013 0.000 1.272 67 P CA -1.290 61.788 63.100 -0.037 0.000 0.819 67 P CB 1.057 32.661 31.700 -0.160 0.000 1.122 68 H N -0.167 118.850 119.070 -0.088 0.000 2.972 68 H HA -0.093 4.454 4.556 -0.015 0.000 0.343 68 H C 0.899 176.212 175.328 -0.025 0.000 1.054 68 H CA 0.452 56.476 56.048 -0.041 0.000 1.412 68 H CB 1.059 30.791 29.762 -0.049 0.000 1.385 68 H HN 0.200 8.503 8.280 0.037 0.000 0.600 69 P HA 0.017 4.396 4.420 -0.067 0.000 0.221 69 P C 0.025 177.307 177.300 -0.030 0.000 1.150 69 P CA 1.518 64.538 63.100 -0.134 0.000 0.800 69 P CB 0.402 31.992 31.700 -0.183 0.000 0.787 70 K N -3.922 116.523 120.400 0.076 0.000 2.397 70 K HA 0.139 4.503 4.320 0.074 0.000 0.202 70 K C -0.848 175.854 176.600 0.171 0.000 1.022 70 K CA -1.592 54.792 56.287 0.161 0.000 1.141 70 K CB 0.432 33.056 32.500 0.205 0.000 0.857 70 K HN -0.651 7.591 8.250 0.038 0.030 0.514 71 Q N 0.360 120.263 119.800 0.170 0.000 2.274 71 Q HA -0.174 4.187 4.340 0.034 0.000 0.280 71 Q C -0.254 175.760 176.000 0.022 0.000 1.047 71 Q CA 0.693 56.536 55.803 0.066 0.000 0.907 71 Q CB 0.301 29.060 28.738 0.035 0.000 1.171 71 Q HN -0.772 7.418 8.270 0.184 0.191 0.381 72 R N 6.002 126.503 120.500 0.001 0.000 2.446 72 R HA 0.069 4.412 4.340 0.004 0.000 0.325 72 R C -1.316 174.980 176.300 -0.007 0.000 0.997 72 R CA -1.259 54.839 56.100 -0.003 0.000 1.010 72 R CB -0.693 29.601 30.300 -0.011 0.000 0.946 72 R HN 0.054 8.318 8.270 -0.010 0.000 0.422 73 P HA 0.012 4.429 4.420 -0.005 0.000 0.276 73 P C -0.725 176.573 177.300 -0.003 0.000 1.230 73 P CA 0.189 63.287 63.100 -0.002 0.000 0.776 73 P CB 0.565 32.266 31.700 0.002 0.000 0.888 74 G N 0.000 108.798 108.800 -0.003 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 74 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 74 G HN 0.000 8.288 8.290 -0.004 0.000 0.000