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 2z59_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.452 4.480 -0.047 0.000 0.000 1 M C 0.000 176.244 176.300 -0.093 0.000 0.000 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.000 1 M CB 0.000 32.575 32.600 -0.042 0.000 0.000 2 Q N 0.334 120.055 119.800 -0.132 0.000 2.274 2 Q HA 0.975 5.381 4.340 -0.210 -0.192 0.260 2 Q C -0.202 175.591 176.000 -0.345 0.000 0.974 2 Q CA -1.200 54.457 55.803 -0.243 0.000 0.876 2 Q CB 2.238 30.802 28.738 -0.290 0.000 1.297 2 Q HN 0.158 8.366 8.270 -0.104 0.000 0.446 3 I N -4.695 115.637 120.570 -0.397 0.000 2.846 3 I HA 0.387 4.377 4.170 -0.299 0.000 0.307 3 I C -1.886 173.918 176.117 -0.521 0.000 1.053 3 I CA -1.670 59.418 61.300 -0.353 0.000 1.050 3 I CB 3.676 41.593 38.000 -0.138 0.000 1.239 3 I HN 0.646 8.652 8.210 -0.339 0.000 0.439 4 F N 1.433 121.376 119.950 -0.012 0.000 2.325 4 F HA 0.370 5.007 4.527 -0.023 -0.124 0.369 4 F C -0.553 175.211 175.800 -0.060 0.000 1.095 4 F CA -1.639 56.344 58.000 -0.029 0.000 1.082 4 F CB 0.701 39.684 39.000 -0.028 0.000 1.289 4 F HN 0.571 8.929 8.300 0.097 0.000 0.462 5 V N 5.247 125.202 119.914 0.067 0.000 2.348 5 V HA 0.076 4.253 4.120 -0.030 -0.075 0.270 5 V C -0.722 175.387 176.094 0.024 0.000 1.037 5 V CA -0.478 61.829 62.300 0.011 0.000 0.872 5 V CB 0.404 32.228 31.823 0.002 0.000 1.002 5 V HN 1.149 9.259 8.190 0.044 0.107 0.464 6 K N 9.418 129.806 120.400 -0.019 0.000 2.227 6 K HA 0.752 5.406 4.320 0.062 -0.296 0.280 6 K C 0.266 176.931 176.600 0.108 0.000 1.041 6 K CA -0.970 55.351 56.287 0.056 0.000 0.905 6 K CB 2.077 34.631 32.500 0.089 0.000 1.068 6 K HN 0.931 8.990 8.250 -0.145 0.103 0.470 7 T N 4.439 119.042 114.554 0.082 0.000 2.852 7 T HA 0.703 5.327 4.350 0.077 -0.228 0.281 7 T C 2.082 176.824 174.700 0.070 0.000 0.993 7 T CA -1.572 60.570 62.100 0.071 0.000 0.933 7 T CB 1.533 70.428 68.868 0.046 0.000 1.187 7 T HN 0.561 8.737 8.240 0.067 0.105 0.559 8 L N -0.002 121.250 121.223 0.047 0.000 2.191 8 L HA -0.230 4.129 4.340 0.032 0.000 0.212 8 L C 1.663 178.549 176.870 0.027 0.000 1.103 8 L CA 3.075 57.935 54.840 0.032 0.000 0.769 8 L CB -0.499 41.573 42.059 0.020 0.000 0.908 8 L HN 0.796 9.051 8.230 0.042 0.000 0.438 9 T N -8.280 106.290 114.554 0.028 0.000 3.118 9 T HA -0.086 4.274 4.350 0.017 0.000 0.260 9 T C 1.076 175.792 174.700 0.026 0.000 1.139 9 T CA 0.018 62.131 62.100 0.022 0.000 1.085 9 T CB -0.051 68.829 68.868 0.020 0.000 0.934 9 T HN -0.477 7.756 8.240 0.031 0.026 0.518 10 G N 1.868 110.691 108.800 0.037 0.000 2.176 10 G HA2 -0.444 3.550 3.960 0.056 0.000 0.253 10 G HA3 -0.444 3.534 3.960 0.030 0.000 0.253 10 G C -1.661 173.264 174.900 0.042 0.000 0.979 10 G CA -0.284 44.841 45.100 0.041 0.000 0.641 10 G HN -0.099 8.011 8.290 0.045 0.207 0.530 11 K N 1.681 122.105 120.400 0.041 0.000 2.416 11 K HA -0.094 4.247 4.320 0.036 0.000 0.283 11 K C -1.124 175.509 176.600 0.054 0.000 1.037 11 K CA 0.291 56.602 56.287 0.041 0.000 0.995 11 K CB 0.503 33.024 32.500 0.035 0.000 0.938 11 K HN -0.728 7.478 8.250 0.039 0.068 0.475 12 T N 8.204 122.796 114.554 0.063 0.000 2.891 12 T HA 0.095 4.629 4.350 0.093 -0.128 0.315 12 T C -0.496 174.276 174.700 0.119 0.000 1.054 12 T CA 0.406 62.566 62.100 0.100 0.000 0.958 12 T CB -0.513 68.418 68.868 0.106 0.000 1.008 12 T HN 0.288 8.560 8.240 0.054 0.000 0.521 13 I N 9.015 129.636 120.570 0.085 0.000 2.379 13 I HA 0.006 4.205 4.170 0.049 0.000 0.290 13 I C -0.593 175.537 176.117 0.023 0.000 1.063 13 I CA -0.263 61.066 61.300 0.049 0.000 1.351 13 I CB 0.087 38.100 38.000 0.022 0.000 1.410 13 I HN 1.039 9.190 8.210 0.072 0.102 0.505 14 T N 10.640 125.191 114.554 -0.004 0.000 2.737 14 T HA 0.530 4.981 4.350 -0.277 -0.267 0.296 14 T C -0.998 173.621 174.700 -0.134 0.000 0.922 14 T CA 0.244 62.257 62.100 -0.145 0.000 1.079 14 T CB 0.085 68.872 68.868 -0.135 0.000 0.892 14 T HN 0.439 8.696 8.240 0.028 0.000 0.514 15 L N 5.669 126.789 121.223 -0.171 0.000 2.346 15 L HA 0.415 4.703 4.340 -0.088 0.000 0.274 15 L C -2.309 174.483 176.870 -0.130 0.000 1.007 15 L CA -1.608 53.162 54.840 -0.116 0.000 0.818 15 L CB 4.228 46.236 42.059 -0.085 0.000 1.284 15 L HN 0.565 8.652 8.230 -0.239 0.000 0.424 16 E N 5.075 125.219 120.200 -0.093 0.000 2.089 16 E HA 0.435 4.894 4.350 -0.101 -0.170 0.284 16 E C -0.876 175.684 176.600 -0.067 0.000 1.023 16 E CA -0.432 55.919 56.400 -0.083 0.000 0.819 16 E CB 0.497 30.160 29.700 -0.062 0.000 1.076 16 E HN 0.369 8.684 8.360 -0.075 0.000 0.396 17 V N 3.638 123.509 119.914 -0.070 0.000 3.182 17 V HA 0.386 4.478 4.120 -0.047 0.000 0.308 17 V C -1.959 174.105 176.094 -0.050 0.000 1.240 17 V CA -2.404 59.862 62.300 -0.056 0.000 1.063 17 V CB 3.568 35.354 31.823 -0.061 0.000 1.076 17 V HN 0.605 8.745 8.190 -0.083 0.000 0.446 18 E N -1.549 118.626 120.200 -0.041 0.000 2.312 18 E HA 0.459 4.788 4.350 -0.035 0.000 0.267 18 E C -0.924 175.655 176.600 -0.035 0.000 0.894 18 E CA -2.709 53.670 56.400 -0.035 0.000 0.773 18 E CB 0.782 30.465 29.700 -0.027 0.000 1.241 18 E HN 0.177 8.514 8.360 -0.039 0.000 0.432 19 P HA -0.129 4.267 4.420 -0.039 0.000 0.217 19 P C 0.154 177.437 177.300 -0.029 0.000 1.148 19 P CA 2.448 65.529 63.100 -0.032 0.000 0.828 19 P CB 0.399 32.084 31.700 -0.025 0.000 0.783 20 S N -6.587 109.098 115.700 -0.025 0.000 2.603 20 S HA -0.053 4.403 4.470 -0.023 0.000 0.220 20 S C -0.370 174.218 174.600 -0.020 0.000 0.967 20 S CA 0.975 59.162 58.200 -0.022 0.000 0.920 20 S CB -0.545 62.643 63.200 -0.019 0.000 0.773 20 S HN -0.250 8.022 8.310 -0.024 0.024 0.529 21 D N 2.705 123.092 120.400 -0.022 0.000 2.350 21 D HA 0.093 4.723 4.640 -0.017 0.000 0.249 21 D C -1.168 175.124 176.300 -0.013 0.000 1.119 21 D CA 0.397 54.385 54.000 -0.019 0.000 0.886 21 D CB 1.473 42.258 40.800 -0.026 0.000 1.195 21 D HN -0.328 7.818 8.370 -0.026 0.208 0.437 22 T N 1.066 115.616 114.554 -0.007 0.000 2.910 22 T HA 0.212 4.718 4.350 0.011 -0.150 0.293 22 T C 1.361 176.065 174.700 0.007 0.000 1.015 22 T CA -0.988 61.114 62.100 0.004 0.000 1.094 22 T CB 1.185 70.055 68.868 0.004 0.000 0.968 22 T HN -0.009 8.225 8.240 -0.009 0.000 0.521 23 I N 2.341 122.926 120.570 0.026 0.000 2.264 23 I HA -0.482 3.686 4.170 -0.003 0.000 0.248 23 I C 1.477 177.598 176.117 0.006 0.000 1.111 23 I CA 2.248 63.558 61.300 0.017 0.000 1.382 23 I CB -1.724 36.302 38.000 0.043 0.000 1.060 23 I HN 0.834 9.072 8.210 0.047 0.000 0.418 24 E N -0.467 119.741 120.200 0.012 0.000 2.153 24 E HA -0.378 4.135 4.350 0.007 -0.159 0.194 24 E C 2.445 179.045 176.600 -0.000 0.000 0.988 24 E CA 3.164 59.568 56.400 0.007 0.000 0.811 24 E CB -0.346 29.360 29.700 0.009 0.000 0.746 24 E HN -0.526 7.833 8.360 0.019 0.013 0.466 25 N N -0.412 118.287 118.700 -0.003 0.000 2.270 25 N HA -0.160 4.576 4.740 -0.007 0.000 0.181 25 N C 2.291 177.793 175.510 -0.013 0.000 1.016 25 N CA 2.559 55.605 53.050 -0.008 0.000 0.870 25 N CB -0.077 38.404 38.487 -0.010 0.000 0.979 25 N HN -0.553 7.700 8.380 -0.001 0.126 0.431 26 V N 0.869 120.774 119.914 -0.015 0.000 2.343 26 V HA -0.579 3.525 4.120 -0.026 0.000 0.247 26 V C 1.732 177.816 176.094 -0.017 0.000 1.051 26 V CA 4.383 66.670 62.300 -0.022 0.000 1.036 26 V CB -0.350 31.455 31.823 -0.030 0.000 0.654 26 V HN -0.421 7.648 8.190 -0.013 0.113 0.451 27 K N -1.246 119.148 120.400 -0.011 0.000 2.097 27 K HA -0.231 4.242 4.320 -0.007 -0.157 0.206 27 K C 2.410 179.007 176.600 -0.006 0.000 1.049 27 K CA 2.843 59.126 56.287 -0.006 0.000 0.933 27 K CB -0.666 31.832 32.500 -0.002 0.000 0.717 27 K HN -0.249 7.995 8.250 -0.010 0.000 0.442 28 A N -0.589 122.227 122.820 -0.006 0.000 1.930 28 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 28 A C 1.939 179.518 177.584 -0.008 0.000 1.175 28 A CA 2.808 54.841 52.037 -0.006 0.000 0.627 28 A CB -0.622 18.374 19.000 -0.006 0.000 0.815 28 A HN -0.452 7.594 8.150 -0.007 0.100 0.443 29 K N -1.338 119.055 120.400 -0.012 0.000 2.057 29 K HA -0.309 4.003 4.320 -0.014 0.000 0.207 29 K C 2.422 179.014 176.600 -0.013 0.000 1.049 29 K CA 3.084 59.362 56.287 -0.015 0.000 0.931 29 K CB -0.072 32.415 32.500 -0.022 0.000 0.714 29 K HN -0.365 7.795 8.250 -0.013 0.083 0.440 30 I N -0.587 119.976 120.570 -0.012 0.000 2.394 30 I HA -0.489 3.675 4.170 -0.009 0.000 0.251 30 I C 1.403 177.518 176.117 -0.004 0.000 1.136 30 I CA 3.843 65.139 61.300 -0.008 0.000 1.425 30 I CB -0.253 37.744 38.000 -0.005 0.000 1.079 30 I HN 0.012 8.215 8.210 -0.012 0.000 0.425 31 Q N -0.745 119.053 119.800 -0.003 0.000 2.369 31 Q HA -0.347 4.042 4.340 0.000 -0.049 0.206 31 Q C 1.558 177.556 176.000 -0.002 0.000 0.963 31 Q CA 2.909 58.711 55.803 -0.002 0.000 0.894 31 Q CB -0.281 28.457 28.738 -0.001 0.000 0.965 31 Q HN -0.104 8.052 8.270 -0.005 0.111 0.475 32 D N -0.551 119.846 120.400 -0.004 0.000 2.162 32 D HA -0.136 4.502 4.640 -0.004 0.000 0.205 32 D C 1.578 177.875 176.300 -0.004 0.000 0.964 32 D CA 2.462 56.459 54.000 -0.005 0.000 0.847 32 D CB 0.209 41.005 40.800 -0.007 0.000 0.988 32 D HN -0.562 7.630 8.370 -0.006 0.174 0.480 33 K N -1.674 118.724 120.400 -0.004 0.000 2.021 33 K HA -0.101 4.217 4.320 -0.003 0.000 0.205 33 K C 1.802 178.402 176.600 0.000 0.000 1.047 33 K CA 2.404 58.690 56.287 -0.003 0.000 0.943 33 K CB 0.837 33.334 32.500 -0.005 0.000 0.725 33 K HN -0.647 7.600 8.250 -0.006 0.000 0.439 34 E N -4.337 115.863 120.200 0.001 0.000 2.075 34 E HA 0.008 4.361 4.350 0.005 0.000 0.190 34 E C 0.909 177.511 176.600 0.003 0.000 0.969 34 E CA 0.464 56.867 56.400 0.004 0.000 0.815 34 E CB 1.442 31.146 29.700 0.006 0.000 0.776 34 E HN 0.051 8.304 8.360 0.000 0.108 0.457 35 G N -1.951 106.851 108.800 0.002 0.000 2.179 35 G HA2 -0.402 3.785 3.960 0.001 0.000 0.220 35 G HA3 -0.402 3.560 3.960 0.002 0.000 0.220 35 G C -0.525 174.377 174.900 0.003 0.000 0.990 35 G CA -0.007 45.094 45.100 0.002 0.000 0.646 35 G HN -0.550 7.664 8.290 0.002 0.076 0.517 36 I N 1.673 122.245 120.570 0.004 0.000 2.471 36 I HA 0.077 4.250 4.170 0.005 0.000 0.286 36 I C -2.004 174.115 176.117 0.004 0.000 1.079 36 I CA -2.816 58.487 61.300 0.005 0.000 1.398 36 I CB 0.184 38.188 38.000 0.007 0.000 1.403 36 I HN -0.518 7.639 8.210 0.004 0.055 0.530 37 P HA 0.061 4.483 4.420 0.003 0.000 0.260 37 P C -1.332 175.971 177.300 0.004 0.000 1.185 37 P CA -0.957 62.145 63.100 0.004 0.000 0.763 37 P CB -0.407 31.295 31.700 0.004 0.000 0.776 38 P HA -0.262 4.160 4.420 0.004 0.000 0.218 38 P C 1.333 178.637 177.300 0.005 0.000 1.146 38 P CA 2.404 65.506 63.100 0.004 0.000 0.813 38 P CB 0.134 31.836 31.700 0.003 0.000 0.778 39 D N -4.353 116.051 120.400 0.006 0.000 2.218 39 D HA -0.193 4.451 4.640 0.007 0.000 0.204 39 D C 0.556 176.860 176.300 0.007 0.000 0.976 39 D CA 2.434 56.438 54.000 0.006 0.000 0.853 39 D CB -0.328 40.475 40.800 0.006 0.000 0.939 39 D HN 0.192 8.526 8.370 0.005 0.038 0.481 40 Q N -4.514 115.290 119.800 0.007 0.000 2.282 40 Q HA 0.151 4.495 4.340 0.008 0.000 0.206 40 Q C -0.954 175.052 176.000 0.009 0.000 0.878 40 Q CA -0.597 55.211 55.803 0.008 0.000 0.944 40 Q CB 1.418 30.160 28.738 0.007 0.000 1.100 40 Q HN -0.461 7.668 8.270 0.006 0.144 0.509 41 Q N -0.392 119.413 119.800 0.009 0.000 2.279 41 Q HA 0.006 4.354 4.340 0.012 0.000 0.256 41 Q C -0.685 175.321 176.000 0.010 0.000 0.937 41 Q CA 0.093 55.902 55.803 0.010 0.000 0.933 41 Q CB 0.866 29.608 28.738 0.007 0.000 1.189 41 Q HN -0.631 7.430 8.270 0.008 0.213 0.417 42 R N 4.430 124.938 120.500 0.014 0.000 2.422 42 R HA 0.276 4.621 4.340 0.008 0.000 0.307 42 R C -1.814 174.498 176.300 0.020 0.000 1.004 42 R CA -1.278 54.830 56.100 0.013 0.000 0.882 42 R CB 1.859 32.167 30.300 0.014 0.000 1.164 42 R HN -0.037 8.244 8.270 0.017 0.000 0.489 43 L N 4.982 126.209 121.223 0.007 0.000 2.292 43 L HA 0.939 5.583 4.340 0.041 -0.279 0.284 43 L C -0.671 176.203 176.870 0.007 0.000 1.065 43 L CA -0.939 53.907 54.840 0.010 0.000 0.806 43 L CB 1.463 43.507 42.059 -0.025 0.000 1.175 43 L HN 0.611 8.838 8.230 -0.005 0.000 0.431 44 I N 1.429 122.043 120.570 0.072 0.000 2.569 44 I HA 0.518 4.862 4.170 0.025 -0.159 0.296 44 I C -1.647 174.585 176.117 0.192 0.000 1.028 44 I CA -1.105 60.245 61.300 0.085 0.000 1.082 44 I CB 3.040 41.084 38.000 0.073 0.000 1.264 44 I HN 0.813 8.985 8.210 0.119 0.110 0.429 45 F N 6.889 126.806 119.950 -0.055 0.000 2.915 45 F HA 0.259 4.818 4.527 0.055 0.000 0.350 45 F C -1.743 174.063 175.800 0.009 0.000 1.248 45 F CA -0.266 57.719 58.000 -0.025 0.000 1.084 45 F CB 3.450 42.375 39.000 -0.125 0.000 1.391 45 F HN 0.444 8.698 8.300 0.106 0.110 0.548 46 A N 7.370 130.087 122.820 -0.172 0.000 3.002 46 A HA -0.144 4.087 4.320 -0.148 0.000 0.272 46 A C 0.048 177.631 177.584 -0.002 0.000 1.421 46 A CA 0.816 52.798 52.037 -0.092 0.000 0.766 46 A CB -1.441 17.554 19.000 -0.009 0.000 1.034 46 A HN 0.307 8.296 8.150 -0.269 0.000 0.541 47 G N -3.852 104.940 108.800 -0.014 0.000 2.179 47 G HA2 -0.327 3.622 3.960 -0.017 0.000 0.257 47 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.257 47 G C -1.096 173.822 174.900 0.030 0.000 1.010 47 G CA 0.317 45.417 45.100 -0.001 0.000 0.736 47 G HN 0.217 8.485 8.290 -0.037 0.000 0.513 48 K N -1.264 119.167 120.400 0.052 0.000 2.482 48 K HA 0.197 4.553 4.320 0.061 0.000 0.251 48 K C -1.479 175.138 176.600 0.027 0.000 0.936 48 K CA -1.345 54.984 56.287 0.070 0.000 0.791 48 K CB 2.401 34.986 32.500 0.141 0.000 1.213 48 K HN -0.432 7.714 8.250 0.054 0.137 0.428 49 Q N 3.306 123.119 119.800 0.021 0.000 2.314 49 Q HA 0.136 4.627 4.340 -0.027 -0.168 0.258 49 Q C 0.023 175.978 176.000 -0.075 0.000 0.954 49 Q CA 0.079 55.873 55.803 -0.016 0.000 0.890 49 Q CB 0.937 29.682 28.738 0.012 0.000 1.210 49 Q HN 0.312 8.607 8.270 0.042 0.000 0.410 50 L N 4.879 125.991 121.223 -0.186 0.000 2.319 50 L HA -0.021 3.953 4.340 -0.610 0.000 0.280 50 L C -0.672 176.194 176.870 -0.008 0.000 1.099 50 L CA -0.190 54.461 54.840 -0.314 0.000 0.828 50 L CB -0.438 41.378 42.059 -0.405 0.000 1.150 50 L HN 0.704 8.738 8.230 -0.137 0.114 0.442 51 E N 4.118 124.425 120.200 0.178 0.000 2.343 51 E HA -0.042 4.359 4.350 0.085 0.000 0.269 51 E C 0.500 177.167 176.600 0.111 0.000 1.047 51 E CA -0.464 56.020 56.400 0.139 0.000 0.874 51 E CB 0.937 30.730 29.700 0.154 0.000 1.033 51 E HN 0.220 8.835 8.360 0.424 0.000 0.409 52 D N 2.358 122.796 120.400 0.063 0.000 2.218 52 D HA -0.230 4.433 4.640 0.040 0.000 0.204 52 D C 0.973 177.299 176.300 0.043 0.000 0.976 52 D CA 2.876 56.902 54.000 0.043 0.000 0.853 52 D CB 0.087 40.903 40.800 0.027 0.000 0.939 52 D HN 0.284 8.686 8.370 0.053 0.000 0.481 53 G N -2.999 105.828 108.800 0.045 0.000 3.440 53 G HA2 -0.031 3.941 3.960 0.020 0.000 0.263 53 G HA3 -0.031 3.941 3.960 0.021 0.000 0.263 53 G C -0.963 173.952 174.900 0.025 0.000 1.236 53 G CA -0.246 44.870 45.100 0.028 0.000 0.927 53 G HN 0.133 8.427 8.290 0.051 0.027 0.530 54 R N -1.134 119.398 120.500 0.053 0.000 2.912 54 R HA 0.541 4.867 4.340 -0.022 0.000 0.262 54 R C -1.237 175.091 176.300 0.047 0.000 1.057 54 R CA -2.905 53.214 56.100 0.032 0.000 0.981 54 R CB 3.280 33.617 30.300 0.061 0.000 1.201 54 R HN -0.741 7.472 8.270 0.078 0.104 0.484 55 T N -3.961 110.593 114.554 0.000 0.000 2.937 55 T HA 0.684 5.185 4.350 0.019 -0.140 0.283 55 T C 1.332 176.054 174.700 0.037 0.000 1.012 55 T CA -2.578 59.527 62.100 0.007 0.000 0.997 55 T CB 3.047 71.900 68.868 -0.025 0.000 1.136 55 T HN 0.583 9.223 8.240 -0.063 -0.437 0.551 56 L N -0.743 120.484 121.223 0.007 0.000 2.141 56 L HA -0.270 4.076 4.340 0.010 0.000 0.209 56 L C 1.873 178.721 176.870 -0.036 0.000 1.094 56 L CA 3.079 57.907 54.840 -0.019 0.000 0.763 56 L CB -0.297 41.724 42.059 -0.064 0.000 0.908 56 L HN 0.018 8.242 8.230 -0.010 0.000 0.437 57 S N -0.602 115.073 115.700 -0.041 0.000 2.423 57 S HA -0.254 4.193 4.470 -0.038 0.000 0.231 57 S C 2.352 176.907 174.600 -0.075 0.000 1.014 57 S CA 3.355 61.526 58.200 -0.047 0.000 0.965 57 S CB -0.754 62.421 63.200 -0.041 0.000 0.785 57 S HN -0.238 8.034 8.310 -0.036 0.017 0.495 58 D N 2.223 122.544 120.400 -0.131 0.000 2.144 58 D HA -0.168 4.354 4.640 -0.196 0.000 0.199 58 D C 0.842 176.940 176.300 -0.337 0.000 0.984 58 D CA 3.055 56.894 54.000 -0.269 0.000 0.834 58 D CB 0.020 40.570 40.800 -0.417 0.000 0.955 58 D HN -0.476 7.700 8.370 -0.104 0.132 0.465 59 Y N -5.243 115.007 120.300 -0.083 0.000 2.468 59 Y HA -0.048 4.500 4.550 -0.004 0.000 0.268 59 Y C -0.832 175.017 175.900 -0.085 0.000 1.177 59 Y CA -0.194 57.854 58.100 -0.087 0.000 1.265 59 Y CB -0.433 37.905 38.460 -0.204 0.000 1.103 59 Y HN -0.942 7.200 8.280 -0.059 0.103 0.522 60 N N -3.530 115.185 118.700 0.024 0.000 2.735 60 N HA -0.411 4.395 4.740 0.011 -0.059 0.248 60 N C -1.120 174.401 175.510 0.020 0.000 1.083 60 N CA 1.377 54.449 53.050 0.037 0.000 0.703 60 N CB -1.994 36.548 38.487 0.093 0.000 1.005 60 N HN -0.423 7.716 8.380 -0.021 0.229 0.550 61 I N 0.455 120.948 120.570 -0.129 0.000 2.389 61 I HA -0.278 3.794 4.170 -0.163 0.000 0.295 61 I C -1.100 174.990 176.117 -0.045 0.000 1.117 61 I CA 0.924 62.093 61.300 -0.219 0.000 1.317 61 I CB -1.470 36.252 38.000 -0.464 0.000 1.431 61 I HN 0.069 8.188 8.210 -0.130 0.013 0.521 62 Q N 6.924 126.755 119.800 0.052 0.000 2.272 62 Q HA 0.080 4.434 4.340 0.024 0.000 0.192 62 Q C 0.083 176.112 176.000 0.049 0.000 1.059 62 Q CA -0.702 55.131 55.803 0.051 0.000 1.084 62 Q CB 1.402 30.186 28.738 0.077 0.000 1.139 62 Q HN -0.134 8.212 8.270 0.127 0.000 0.593 63 K N -0.976 119.450 120.400 0.043 0.000 2.382 63 K HA -0.248 4.077 4.320 0.008 0.000 0.275 63 K C -0.172 176.479 176.600 0.085 0.000 1.009 63 K CA 1.318 57.627 56.287 0.037 0.000 0.970 63 K CB -0.244 32.273 32.500 0.029 0.000 0.934 63 K HN 0.136 8.410 8.250 0.040 0.000 0.479 64 E N -1.554 118.695 120.200 0.082 0.000 2.476 64 E HA -0.454 4.094 4.350 0.172 -0.095 0.251 64 E C -1.248 175.545 176.600 0.321 0.000 1.130 64 E CA 0.986 57.534 56.400 0.247 0.000 0.736 64 E CB -2.313 27.575 29.700 0.313 0.000 1.298 64 E HN 0.300 8.660 8.360 0.001 0.000 0.400 65 S N -2.212 113.627 115.700 0.231 0.000 2.632 65 S HA 0.118 4.735 4.470 0.246 0.000 0.271 65 S C -0.556 174.223 174.600 0.298 0.000 1.260 65 S CA 0.784 59.149 58.200 0.276 0.000 1.010 65 S CB 1.779 65.180 63.200 0.336 0.000 0.965 65 S HN -0.806 7.570 8.310 0.141 0.018 0.534 66 T N 4.795 119.479 114.554 0.216 0.000 2.738 66 T HA 0.381 4.996 4.350 0.135 -0.184 0.298 66 T C -0.604 174.077 174.700 -0.033 0.000 0.962 66 T CA 0.156 62.294 62.100 0.062 0.000 0.972 66 T CB 0.341 69.174 68.868 -0.059 0.000 0.928 66 T HN 0.107 8.455 8.240 0.180 0.000 0.474 67 L N 6.460 127.660 121.223 -0.038 0.000 2.358 67 L HA 0.244 4.704 4.340 0.201 0.000 0.268 67 L C -0.935 175.728 176.870 -0.346 0.000 1.032 67 L CA -0.947 53.884 54.840 -0.015 0.000 0.805 67 L CB 3.093 45.191 42.059 0.065 0.000 1.253 67 L HN 0.819 8.931 8.230 0.004 0.121 0.452 68 H N -1.159 117.967 119.070 0.093 0.000 2.589 68 H HA 0.584 5.356 4.556 0.046 -0.189 0.351 68 H C -1.333 174.014 175.328 0.031 0.000 1.074 68 H CA -1.003 55.072 56.048 0.045 0.000 1.203 68 H CB 3.147 32.920 29.762 0.018 0.000 1.558 68 H HN 0.031 8.383 8.280 0.119 0.000 0.522 69 L N 5.308 126.612 121.223 0.135 0.000 2.316 69 L HA 0.575 5.137 4.340 0.065 -0.183 0.280 69 L C -2.238 174.673 176.870 0.068 0.000 1.006 69 L CA -0.979 53.907 54.840 0.076 0.000 0.836 69 L CB 2.389 44.476 42.059 0.046 0.000 1.221 69 L HN 0.924 9.130 8.230 0.146 0.112 0.418 70 V N 8.085 128.029 119.914 0.051 0.000 2.448 70 V HA 0.291 4.431 4.120 0.034 0.000 0.295 70 V C -1.565 174.542 176.094 0.022 0.000 1.025 70 V CA -1.438 60.882 62.300 0.033 0.000 0.859 70 V CB 2.646 34.482 31.823 0.022 0.000 0.988 70 V HN 0.976 9.090 8.190 0.048 0.105 0.431 71 L N 5.738 126.971 121.223 0.018 0.000 2.290 71 L HA 0.356 4.931 4.340 0.013 -0.227 0.284 71 L C -0.038 176.837 176.870 0.010 0.000 1.078 71 L CA -1.305 53.543 54.840 0.013 0.000 0.815 71 L CB 0.769 42.835 42.059 0.012 0.000 1.162 71 L HN 0.314 8.555 8.230 0.019 0.000 0.435 72 R N 4.873 125.378 120.500 0.008 0.000 2.309 72 R HA -0.039 4.304 4.340 0.005 0.000 0.331 72 R C -0.600 175.703 176.300 0.005 0.000 1.116 72 R CA -0.225 55.879 56.100 0.006 0.000 0.970 72 R CB 0.066 30.369 30.300 0.006 0.000 1.024 72 R HN -0.201 8.074 8.270 0.009 0.000 0.472 73 L N 7.976 129.202 121.223 0.004 0.000 2.389 73 L HA 0.068 4.411 4.340 0.004 0.000 0.265 73 L C -0.034 176.838 176.870 0.003 0.000 1.167 73 L CA -0.333 54.509 54.840 0.004 0.000 1.045 73 L CB -0.791 41.270 42.059 0.003 0.000 1.351 73 L HN 0.448 8.681 8.230 0.004 0.000 0.419 74 R N 3.266 123.768 120.500 0.003 0.000 2.127 74 R HA -0.018 4.323 4.340 0.002 0.000 0.217 74 R C 0.606 176.907 176.300 0.002 0.000 1.074 74 R CA 0.485 56.587 56.100 0.003 0.000 0.991 74 R CB 0.663 30.965 30.300 0.003 0.000 0.895 74 R HN -0.275 7.997 8.270 0.004 0.000 0.450 75 G N -0.720 108.081 108.800 0.002 0.000 2.353 75 G HA2 0.082 4.043 3.960 0.002 0.000 0.284 75 G HA3 0.082 4.043 3.960 0.002 0.000 0.284 75 G C -0.917 173.984 174.900 0.002 0.000 1.172 75 G CA -0.115 44.986 45.100 0.002 0.000 0.854 75 G HN -0.096 8.195 8.290 0.003 0.000 0.485 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 76 G CA 0.000 45.101 45.100 0.001 0.000 0.502 76 G HN 0.000 8.291 8.290 0.001 0.000 0.925