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 1p9d_1_U DATA FIRST_RESID 1 DATA SEQUENCE MAVTITLKTL QQQTFKIRME PDETVKVLKE KIEAEKGRDA FPVAGQKLIY DATA SEQUENCE AGKILSDDVP IRDYRIDEKN FVVVMVTK 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 4.480 4.480 -0.001 0.000 0.000 1 M C 0.000 176.298 176.300 -0.003 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 A N 0.723 123.541 122.820 -0.003 0.000 2.564 2 A HA 0.351 4.666 4.320 -0.008 0.000 0.288 2 A C -1.980 175.600 177.584 -0.007 0.000 1.164 2 A CA -0.227 51.806 52.037 -0.007 0.000 0.712 2 A CB 2.889 21.884 19.000 -0.008 0.000 1.303 2 A HN -0.427 7.722 8.150 -0.001 0.000 0.418 3 V N -4.519 115.388 119.914 -0.011 0.000 3.513 3 V HA 0.290 4.406 4.120 -0.007 0.000 0.297 3 V C -0.654 175.433 176.094 -0.012 0.000 1.058 3 V CA -2.136 60.157 62.300 -0.011 0.000 1.003 3 V CB 1.460 33.273 31.823 -0.016 0.000 1.236 3 V HN 0.327 8.507 8.190 -0.015 0.000 0.436 4 T N 2.632 117.180 114.554 -0.010 0.000 3.149 4 T HA 0.211 4.684 4.350 -0.011 -0.130 0.373 4 T C -0.511 174.175 174.700 -0.023 0.000 1.364 4 T CA -0.426 61.668 62.100 -0.010 0.000 1.110 4 T CB -0.730 68.140 68.868 0.003 0.000 1.127 4 T HN 0.104 8.339 8.240 -0.008 0.000 0.576 5 I N 4.846 125.390 120.570 -0.043 0.000 3.205 5 I HA -0.259 3.882 4.170 -0.048 0.000 0.287 5 I C -0.941 175.133 176.117 -0.072 0.000 1.266 5 I CA 1.698 62.961 61.300 -0.061 0.000 1.378 5 I CB 1.318 39.265 38.000 -0.089 0.000 1.347 5 I HN -0.224 7.960 8.210 -0.043 0.000 0.603 6 T N 6.316 120.841 114.554 -0.047 0.000 2.879 6 T HA 0.323 4.706 4.350 -0.134 -0.113 0.290 6 T C -1.156 173.532 174.700 -0.020 0.000 0.993 6 T CA -0.393 61.688 62.100 -0.032 0.000 0.975 6 T CB 1.537 70.469 68.868 0.107 0.000 0.981 6 T HN 0.187 8.415 8.240 -0.021 0.000 0.439 7 L N 3.136 124.195 121.223 -0.274 0.000 2.277 7 L HA 0.470 5.021 4.340 0.016 -0.201 0.254 7 L C -1.899 174.756 176.870 -0.358 0.000 1.044 7 L CA -1.835 52.847 54.840 -0.263 0.000 0.842 7 L CB 3.326 45.123 42.059 -0.437 0.000 1.422 7 L HN 0.646 8.464 8.230 -0.510 0.106 0.422 8 K N 0.029 120.296 120.400 -0.222 0.000 2.559 8 K HA 0.383 4.557 4.320 -0.244 0.000 0.249 8 K C -0.468 176.168 176.600 0.060 0.000 0.958 8 K CA -1.197 54.951 56.287 -0.232 0.000 0.901 8 K CB 2.615 34.838 32.500 -0.463 0.000 1.124 8 K HN -0.021 8.066 8.250 -0.097 0.105 0.437 9 T N 6.613 121.339 114.554 0.287 0.000 2.848 9 T HA 0.157 4.748 4.350 0.402 0.000 0.283 9 T C 1.674 176.486 174.700 0.187 0.000 0.919 9 T CA -1.233 61.081 62.100 0.357 0.000 1.071 9 T CB -0.864 68.240 68.868 0.394 0.000 0.912 9 T HN 0.112 8.587 8.240 0.393 0.000 0.570 10 L N 2.661 123.982 121.223 0.163 0.000 2.373 10 L HA -0.549 3.832 4.340 0.069 0.000 0.228 10 L C 0.931 177.830 176.870 0.049 0.000 1.125 10 L CA 3.138 58.035 54.840 0.094 0.000 0.855 10 L CB -2.682 39.439 42.059 0.105 0.000 0.930 10 L HN -0.186 8.157 8.230 0.187 0.000 0.453 11 Q N -2.048 117.775 119.800 0.038 0.000 2.522 11 Q HA -0.217 4.116 4.340 -0.013 0.000 0.216 11 Q C 0.384 176.378 176.000 -0.010 0.000 0.986 11 Q CA 0.756 56.555 55.803 -0.007 0.000 0.901 11 Q CB -0.357 28.355 28.738 -0.043 0.000 0.954 11 Q HN -0.425 7.848 8.270 0.065 0.035 0.502 12 Q N -6.506 113.294 119.800 -0.000 0.000 2.411 12 Q HA -0.361 3.965 4.340 -0.023 0.000 0.176 12 Q C -1.327 174.658 176.000 -0.024 0.000 0.587 12 Q CA 1.160 56.953 55.803 -0.016 0.000 1.335 12 Q CB -1.078 27.652 28.738 -0.014 0.000 1.086 12 Q HN 0.042 8.127 8.270 0.018 0.196 1.017 13 Q N 0.925 120.716 119.800 -0.015 0.000 2.324 13 Q HA -0.012 4.312 4.340 -0.025 0.000 0.257 13 Q C -0.734 175.325 176.000 0.099 0.000 1.080 13 Q CA -0.209 55.583 55.803 -0.019 0.000 0.907 13 Q CB 0.316 28.975 28.738 -0.131 0.000 1.274 13 Q HN -0.571 7.632 8.270 -0.010 0.061 0.434 14 T N 7.445 122.029 114.554 0.050 0.000 2.729 14 T HA 0.214 4.645 4.350 -0.068 -0.123 0.296 14 T C -0.727 174.109 174.700 0.227 0.000 0.928 14 T CA 0.492 62.602 62.100 0.015 0.000 1.045 14 T CB 0.112 68.901 68.868 -0.131 0.000 0.902 14 T HN 0.021 8.266 8.240 0.009 0.000 0.500 15 F N 4.702 124.602 119.950 -0.084 0.000 3.084 15 F HA 0.555 5.080 4.527 -0.004 0.000 0.336 15 F C -2.699 173.109 175.800 0.012 0.000 1.230 15 F CA -2.742 55.247 58.000 -0.017 0.000 0.993 15 F CB 2.308 41.305 39.000 -0.006 0.000 1.496 15 F HN 0.371 8.817 8.300 0.244 0.000 0.522 16 K N -2.831 117.475 120.400 -0.156 0.000 2.536 16 K HA 0.405 4.494 4.320 -0.398 -0.008 0.269 16 K C -1.942 174.573 176.600 -0.141 0.000 0.965 16 K CA -1.408 54.738 56.287 -0.234 0.000 0.860 16 K CB 3.769 36.240 32.500 -0.048 0.000 1.423 16 K HN -0.069 8.302 8.250 0.202 0.000 0.438 17 I N -1.211 119.271 120.570 -0.147 0.000 3.023 17 I HA 0.276 4.464 4.170 0.030 0.000 0.312 17 I C -1.659 174.445 176.117 -0.023 0.000 1.056 17 I CA -2.070 59.202 61.300 -0.046 0.000 1.033 17 I CB 4.069 42.028 38.000 -0.069 0.000 1.233 17 I HN 0.240 8.222 8.210 -0.176 0.122 0.462 18 R N 3.046 123.547 120.500 0.002 0.000 3.559 18 R HA 0.147 4.622 4.340 -0.005 -0.138 0.273 18 R C -1.276 175.020 176.300 -0.006 0.000 1.423 18 R CA -1.452 54.649 56.100 0.001 0.000 1.581 18 R CB -1.101 29.207 30.300 0.014 0.000 1.338 18 R HN 0.232 8.513 8.270 0.019 0.000 0.667 19 M N -0.438 119.151 119.600 -0.019 0.000 2.777 19 M HA 0.290 4.763 4.480 -0.013 0.000 0.307 19 M C -1.222 175.064 176.300 -0.024 0.000 1.228 19 M CA -1.907 53.381 55.300 -0.021 0.000 0.871 19 M CB 1.570 34.153 32.600 -0.029 0.000 1.721 19 M HN -0.691 7.582 8.290 -0.029 0.000 0.487 20 E N -0.827 119.361 120.200 -0.021 0.000 2.313 20 E HA 0.202 4.540 4.350 -0.020 0.000 0.276 20 E C -0.596 175.988 176.600 -0.027 0.000 1.031 20 E CA -2.008 54.380 56.400 -0.021 0.000 0.857 20 E CB 1.177 30.868 29.700 -0.015 0.000 1.040 20 E HN 0.224 8.573 8.360 -0.018 0.000 0.408 21 P HA -0.179 4.210 4.420 -0.050 0.000 0.219 21 P C -0.481 176.802 177.300 -0.028 0.000 1.146 21 P CA 2.465 65.542 63.100 -0.038 0.000 0.808 21 P CB 0.363 32.039 31.700 -0.040 0.000 0.779 22 D N -6.167 114.220 120.400 -0.021 0.000 2.249 22 D HA -0.098 4.533 4.640 -0.014 0.000 0.205 22 D C 0.722 177.016 176.300 -0.010 0.000 0.962 22 D CA 1.344 55.336 54.000 -0.014 0.000 0.860 22 D CB -0.409 40.384 40.800 -0.013 0.000 0.955 22 D HN 0.130 8.449 8.370 -0.020 0.039 0.505 23 E N -1.524 118.668 120.200 -0.013 0.000 2.504 23 E HA -0.171 4.174 4.350 -0.007 0.000 0.266 23 E C 0.581 177.178 176.600 -0.005 0.000 1.239 23 E CA 0.200 56.594 56.400 -0.011 0.000 1.064 23 E CB -0.022 29.669 29.700 -0.016 0.000 0.996 23 E HN -0.529 7.706 8.360 -0.016 0.115 0.479 24 T N -2.048 112.503 114.554 -0.004 0.000 3.264 24 T HA 0.167 4.525 4.350 0.019 0.004 0.257 24 T C 0.131 174.823 174.700 -0.014 0.000 0.976 24 T CA -0.846 61.257 62.100 0.004 0.000 0.908 24 T CB -0.736 68.136 68.868 0.007 0.000 1.082 24 T HN 0.288 8.524 8.240 -0.007 0.000 0.567 25 V N -2.383 117.512 119.914 -0.033 0.000 1.738 25 V HA -0.604 3.474 4.120 -0.071 0.000 0.060 25 V C -1.087 174.971 176.094 -0.061 0.000 0.534 25 V CA 2.795 65.055 62.300 -0.066 0.000 1.490 25 V CB -0.624 31.131 31.823 -0.114 0.000 1.715 25 V HN -0.016 8.068 8.190 -0.028 0.089 0.814 26 K N -0.733 119.645 120.400 -0.037 0.000 2.076 26 K HA -0.314 3.984 4.320 -0.036 0.000 0.204 26 K C 0.910 177.496 176.600 -0.023 0.000 1.051 26 K CA 3.202 59.472 56.287 -0.029 0.000 0.949 26 K CB -0.430 32.061 32.500 -0.014 0.000 0.726 26 K HN -0.231 7.872 8.250 -0.027 0.132 0.443 27 V N -0.787 119.116 119.914 -0.019 0.000 2.380 27 V HA -0.308 4.040 4.120 -0.006 -0.232 0.251 27 V C 1.273 177.358 176.094 -0.016 0.000 1.063 27 V CA 2.833 65.126 62.300 -0.012 0.000 1.055 27 V CB -0.985 30.832 31.823 -0.011 0.000 0.657 27 V HN 0.026 8.204 8.190 -0.019 0.000 0.455 28 L N -1.599 119.605 121.223 -0.033 0.000 2.046 28 L HA -0.295 4.027 4.340 -0.031 0.000 0.208 28 L C 1.091 177.935 176.870 -0.043 0.000 1.077 28 L CA 3.413 58.226 54.840 -0.044 0.000 0.747 28 L CB -0.692 41.321 42.059 -0.076 0.000 0.896 28 L HN -0.061 8.044 8.230 -0.038 0.103 0.432 29 K N -2.733 117.636 120.400 -0.051 0.000 2.152 29 K HA -0.367 3.899 4.320 -0.090 0.000 0.206 29 K C 3.129 179.730 176.600 0.002 0.000 1.048 29 K CA 2.680 58.939 56.287 -0.048 0.000 0.933 29 K CB -1.266 31.208 32.500 -0.044 0.000 0.721 29 K HN -0.662 7.440 8.250 -0.052 0.117 0.447 30 E N -0.634 119.571 120.200 0.008 0.000 2.047 30 E HA -0.321 4.049 4.350 0.032 0.000 0.191 30 E C 2.447 179.072 176.600 0.042 0.000 0.987 30 E CA 3.058 59.474 56.400 0.025 0.000 0.799 30 E CB -0.356 29.354 29.700 0.017 0.000 0.752 30 E HN -0.330 7.886 8.360 -0.004 0.141 0.449 31 K N -0.202 120.221 120.400 0.038 0.000 1.991 31 K HA -0.207 4.148 4.320 0.059 0.000 0.207 31 K C 2.605 179.270 176.600 0.107 0.000 1.045 31 K CA 2.758 59.082 56.287 0.062 0.000 0.937 31 K CB -0.106 32.425 32.500 0.051 0.000 0.720 31 K HN -0.680 7.494 8.250 0.020 0.088 0.438 32 I N -0.733 119.901 120.570 0.107 0.000 2.264 32 I HA -0.539 3.812 4.170 0.303 0.000 0.248 32 I C 1.634 177.928 176.117 0.294 0.000 1.111 32 I CA 4.309 65.722 61.300 0.188 0.000 1.382 32 I CB -0.197 37.806 38.000 0.003 0.000 1.060 32 I HN 0.246 8.488 8.210 0.053 0.000 0.418 33 E N 0.644 120.967 120.200 0.205 0.000 2.106 33 E HA -0.341 4.297 4.350 0.481 0.000 0.192 33 E C 1.740 178.447 176.600 0.177 0.000 0.984 33 E CA 3.276 59.835 56.400 0.265 0.000 0.806 33 E CB -0.220 29.575 29.700 0.159 0.000 0.750 33 E HN -0.223 8.083 8.360 0.109 0.119 0.458 34 A N -1.965 120.929 122.820 0.123 0.000 2.066 34 A HA -0.100 4.257 4.320 0.062 0.000 0.218 34 A C 1.403 179.029 177.584 0.070 0.000 1.157 34 A CA 2.229 54.312 52.037 0.078 0.000 0.670 34 A CB -0.700 18.336 19.000 0.059 0.000 0.804 34 A HN -0.721 7.382 8.150 0.117 0.117 0.453 35 E N -2.428 117.836 120.200 0.107 0.000 2.122 35 E HA -0.144 4.225 4.350 0.032 0.000 0.190 35 E C 1.324 177.935 176.600 0.018 0.000 0.977 35 E CA 2.113 58.553 56.400 0.065 0.000 0.820 35 E CB 0.567 30.326 29.700 0.099 0.000 0.770 35 E HN -0.328 7.973 8.360 0.155 0.152 0.462 36 K N -2.481 117.967 120.400 0.080 0.000 2.161 36 K HA 0.135 4.364 4.320 -0.152 0.000 0.205 36 K C -0.576 175.929 176.600 -0.157 0.000 1.035 36 K CA -0.355 55.867 56.287 -0.109 0.000 0.970 36 K CB 2.098 34.394 32.500 -0.340 0.000 0.866 36 K HN -0.179 8.210 8.250 0.232 0.000 0.461 37 G N -1.337 107.416 108.800 -0.079 0.000 2.402 37 G HA2 0.188 4.125 3.960 -0.038 0.000 0.301 37 G HA3 0.188 4.069 3.960 -0.131 0.000 0.301 37 G C -2.292 172.612 174.900 0.007 0.000 1.615 37 G CA 0.164 45.223 45.100 -0.067 0.000 0.889 37 G HN -0.652 7.670 8.290 0.053 0.000 0.647 38 R N -0.268 120.242 120.500 0.016 0.000 2.323 38 R HA -0.152 4.295 4.340 0.073 -0.064 0.198 38 R C -1.026 175.290 176.300 0.026 0.000 0.988 38 R CA 1.537 57.661 56.100 0.039 0.000 1.041 38 R CB -0.441 29.875 30.300 0.027 0.000 0.926 38 R HN 0.335 8.604 8.270 -0.001 0.000 0.476 39 D N -0.781 119.616 120.400 -0.004 0.000 2.525 39 D HA 0.020 4.663 4.640 0.005 0.000 0.248 39 D C -0.419 175.870 176.300 -0.019 0.000 1.000 39 D CA 1.922 55.915 54.000 -0.012 0.000 0.923 39 D CB 0.012 40.794 40.800 -0.030 0.000 1.101 39 D HN 0.102 8.357 8.370 -0.028 0.098 0.493 40 A N -3.303 119.466 122.820 -0.084 0.000 2.275 40 A HA -0.036 4.239 4.320 -0.074 0.000 0.212 40 A C -1.088 176.461 177.584 -0.058 0.000 1.201 40 A CA 0.847 52.789 52.037 -0.158 0.000 0.843 40 A CB 0.364 19.154 19.000 -0.349 0.000 0.873 40 A HN -0.074 8.009 8.150 -0.112 0.000 0.492 41 F N -4.370 115.583 119.950 0.006 0.000 2.548 41 F HA 0.322 4.858 4.527 0.015 0.000 0.379 41 F C -2.861 172.946 175.800 0.012 0.000 1.380 41 F CA -3.947 54.061 58.000 0.014 0.000 1.095 41 F CB 1.144 40.159 39.000 0.024 0.000 1.270 41 F HN -0.646 7.662 8.300 0.100 0.052 0.509 42 P HA 0.090 4.565 4.420 0.091 0.000 0.265 42 P C 0.732 178.077 177.300 0.075 0.000 1.222 42 P CA -0.193 62.967 63.100 0.099 0.000 0.767 42 P CB 0.247 31.987 31.700 0.066 0.000 0.801 43 V N -0.303 119.645 119.914 0.056 0.000 2.352 43 V HA -0.585 3.542 4.120 0.012 0.000 0.263 43 V C 1.435 177.540 176.094 0.018 0.000 1.103 43 V CA 3.387 65.702 62.300 0.025 0.000 1.099 43 V CB -1.163 30.671 31.823 0.018 0.000 0.685 43 V HN 0.223 8.451 8.190 0.063 0.000 0.455 44 A N 1.030 123.866 122.820 0.026 0.000 1.849 44 A HA -0.332 3.997 4.320 0.015 0.000 0.217 44 A C 1.042 178.639 177.584 0.021 0.000 1.202 44 A CA 2.385 54.435 52.037 0.021 0.000 0.629 44 A CB -0.485 18.529 19.000 0.023 0.000 0.834 44 A HN -0.037 8.102 8.150 0.032 0.030 0.447 45 G N -4.120 104.700 108.800 0.034 0.000 2.920 45 G HA2 -0.066 3.911 3.960 0.027 0.000 0.208 45 G HA3 -0.066 4.109 3.960 0.050 -0.185 0.208 45 G C -0.713 174.206 174.900 0.031 0.000 1.159 45 G CA -0.503 44.619 45.100 0.037 0.000 0.784 45 G HN -0.295 8.020 8.290 0.043 0.000 0.535 46 Q N 0.490 120.299 119.800 0.015 0.000 2.271 46 Q HA -0.151 4.168 4.340 -0.034 0.000 0.273 46 Q C -1.059 174.906 176.000 -0.058 0.000 1.051 46 Q CA 1.126 56.910 55.803 -0.032 0.000 0.901 46 Q CB -0.209 28.500 28.738 -0.049 0.000 1.174 46 Q HN -0.138 7.986 8.270 0.020 0.158 0.385 47 K N 2.285 122.636 120.400 -0.083 0.000 2.536 47 K HA 0.576 4.985 4.320 -0.107 -0.153 0.269 47 K C -2.005 174.520 176.600 -0.125 0.000 0.965 47 K CA -1.199 55.032 56.287 -0.093 0.000 0.860 47 K CB 4.686 37.156 32.500 -0.051 0.000 1.423 47 K HN 0.376 8.570 8.250 -0.093 0.000 0.438 48 L N -1.475 119.657 121.223 -0.153 0.000 2.303 48 L HA 0.898 5.409 4.340 -0.109 -0.236 0.256 48 L C -1.458 175.349 176.870 -0.105 0.000 1.034 48 L CA -1.911 52.844 54.840 -0.141 0.000 0.832 48 L CB 5.129 47.079 42.059 -0.182 0.000 1.403 48 L HN -0.015 7.998 8.230 -0.183 0.107 0.419 49 I N -2.995 117.563 120.570 -0.020 0.000 2.439 49 I HA 0.263 4.582 4.170 0.020 -0.136 0.285 49 I C -2.141 174.049 176.117 0.122 0.000 1.021 49 I CA -2.181 59.141 61.300 0.037 0.000 1.091 49 I CB 0.531 38.555 38.000 0.041 0.000 1.242 49 I HN 0.162 8.360 8.210 0.001 0.013 0.439 50 Y N 8.352 128.662 120.300 0.017 0.000 2.447 50 Y HA 0.193 4.764 4.550 0.035 0.000 0.325 50 Y C -0.428 175.517 175.900 0.075 0.000 0.976 50 Y CA -0.912 57.221 58.100 0.057 0.000 1.280 50 Y CB 1.808 40.328 38.460 0.099 0.000 1.104 50 Y HN -0.212 8.087 8.280 0.206 0.105 0.486 51 A N 6.528 129.231 122.820 -0.195 0.000 2.925 51 A HA -0.370 3.846 4.320 -0.173 0.000 0.265 51 A C -0.438 177.143 177.584 -0.005 0.000 1.419 51 A CA 0.669 52.635 52.037 -0.118 0.000 0.807 51 A CB -2.037 16.920 19.000 -0.071 0.000 1.043 51 A HN 0.899 8.860 8.150 -0.316 0.000 0.600 52 G N -5.466 103.343 108.800 0.015 0.000 2.179 52 G HA2 -0.476 3.504 3.960 0.033 0.000 0.260 52 G HA3 -0.476 3.501 3.960 0.028 0.000 0.260 52 G C 0.077 175.025 174.900 0.079 0.000 0.977 52 G CA 0.172 45.295 45.100 0.039 0.000 0.641 52 G HN 0.247 8.520 8.290 -0.001 0.016 0.533 53 K N 2.260 122.743 120.400 0.138 0.000 2.206 53 K HA 0.174 4.596 4.320 0.170 0.000 0.268 53 K C -0.368 176.365 176.600 0.221 0.000 1.111 53 K CA -1.427 54.994 56.287 0.224 0.000 0.955 53 K CB -0.287 32.421 32.500 0.346 0.000 1.406 53 K HN -0.550 7.569 8.250 0.143 0.218 0.427 54 I N 3.160 123.804 120.570 0.124 0.000 3.094 54 I HA 0.038 4.429 4.170 -0.016 -0.230 0.291 54 I C -0.265 175.823 176.117 -0.049 0.000 1.250 54 I CA 1.421 62.738 61.300 0.028 0.000 1.401 54 I CB 0.520 38.539 38.000 0.031 0.000 1.343 54 I HN -0.057 8.219 8.210 0.111 0.000 0.599 55 L N -2.191 118.875 121.223 -0.263 0.000 2.529 55 L HA 0.568 4.739 4.340 -0.282 0.000 0.260 55 L C -0.699 176.038 176.870 -0.221 0.000 0.997 55 L CA -1.588 52.950 54.840 -0.503 0.000 0.885 55 L CB 0.657 41.934 42.059 -1.304 0.000 1.185 55 L HN 0.130 8.243 8.230 -0.195 0.000 0.442 56 S N 3.005 118.663 115.700 -0.069 0.000 2.552 56 S HA -0.192 4.252 4.470 -0.043 0.000 0.289 56 S C 1.261 175.832 174.600 -0.049 0.000 1.304 56 S CA 0.117 58.295 58.200 -0.036 0.000 1.063 56 S CB 1.288 64.494 63.200 0.010 0.000 0.848 56 S HN 0.420 8.731 8.310 0.001 0.000 0.499 57 D N 4.939 125.310 120.400 -0.048 0.000 2.322 57 D HA -0.349 4.249 4.640 -0.070 0.000 0.210 57 D C -0.064 176.223 176.300 -0.021 0.000 0.983 57 D CA 2.223 56.196 54.000 -0.045 0.000 0.902 57 D CB -0.229 40.550 40.800 -0.034 0.000 0.905 57 D HN 0.158 8.503 8.370 -0.043 0.000 0.483 58 D N -1.586 118.812 120.400 -0.003 0.000 2.395 58 D HA 0.032 4.675 4.640 0.006 0.000 0.226 58 D C 0.066 176.384 176.300 0.030 0.000 1.146 58 D CA -0.661 53.345 54.000 0.011 0.000 0.830 58 D CB 0.312 41.120 40.800 0.013 0.000 0.958 58 D HN -0.673 7.631 8.370 -0.002 0.065 0.501 59 V N -4.243 115.697 119.914 0.044 0.000 3.113 59 V HA 0.497 4.670 4.120 0.088 0.000 0.316 59 V C -2.903 173.258 176.094 0.110 0.000 1.125 59 V CA -4.062 58.302 62.300 0.108 0.000 1.026 59 V CB 2.341 34.299 31.823 0.226 0.000 1.080 59 V HN -0.474 7.634 8.190 0.017 0.092 0.444 60 P HA 0.336 4.993 4.420 0.055 -0.204 0.287 60 P C 0.536 177.945 177.300 0.182 0.000 1.294 60 P CA -1.212 61.951 63.100 0.105 0.000 0.776 60 P CB 0.453 32.186 31.700 0.054 0.000 0.889 61 I N 3.385 123.996 120.570 0.069 0.000 2.335 61 I HA -0.426 3.749 4.170 0.008 0.000 0.251 61 I C 1.129 177.272 176.117 0.044 0.000 1.129 61 I CA 2.731 64.046 61.300 0.026 0.000 1.402 61 I CB -0.083 37.877 38.000 -0.066 0.000 1.069 61 I HN -0.089 8.135 8.210 0.023 0.000 0.424 62 R N -0.163 120.344 120.500 0.011 0.000 2.148 62 R HA -0.348 3.949 4.340 -0.071 0.000 0.227 62 R C 1.818 178.097 176.300 -0.035 0.000 1.103 62 R CA 3.236 59.316 56.100 -0.032 0.000 0.983 62 R CB -0.636 29.645 30.300 -0.032 0.000 0.874 62 R HN -0.054 8.206 8.270 0.013 0.017 0.451 63 D N -0.055 120.343 120.400 -0.003 0.000 2.309 63 D HA -0.188 4.366 4.640 -0.144 0.000 0.212 63 D C 0.369 176.480 176.300 -0.315 0.000 0.968 63 D CA 2.199 56.104 54.000 -0.159 0.000 0.882 63 D CB 0.097 40.767 40.800 -0.217 0.000 0.918 63 D HN -0.310 7.940 8.370 0.068 0.160 0.503 64 Y N -3.702 116.520 120.300 -0.129 0.000 2.708 64 Y HA 0.080 4.606 4.550 -0.040 0.000 0.287 64 Y C -1.326 174.332 175.900 -0.403 0.000 1.145 64 Y CA -1.424 56.582 58.100 -0.156 0.000 1.249 64 Y CB -0.508 37.877 38.460 -0.125 0.000 1.152 64 Y HN -0.717 7.519 8.280 0.223 0.178 0.532 65 R N -2.203 118.183 120.500 -0.190 0.000 2.828 65 R HA -0.425 3.815 4.340 -0.166 0.000 0.233 65 R C -0.975 174.945 176.300 -0.633 0.000 0.821 65 R CA 1.194 57.155 56.100 -0.233 0.000 0.563 65 R CB -2.931 27.344 30.300 -0.041 0.000 1.117 65 R HN -0.308 7.723 8.270 -0.118 0.168 0.508 66 I N 0.133 120.262 120.570 -0.735 0.000 2.278 66 I HA -0.105 2.995 4.170 -1.782 0.000 0.296 66 I C -0.860 175.114 176.117 -0.239 0.000 1.121 66 I CA -0.561 60.228 61.300 -0.852 0.000 1.267 66 I CB -1.415 36.253 38.000 -0.554 0.000 1.447 66 I HN -0.663 7.276 8.210 -0.451 0.000 0.509 67 D N 7.719 128.098 120.400 -0.035 0.000 2.348 67 D HA 0.049 4.678 4.640 -0.018 0.000 0.249 67 D C -0.609 175.722 176.300 0.053 0.000 1.110 67 D CA -1.158 52.856 54.000 0.024 0.000 0.967 67 D CB 0.856 41.688 40.800 0.054 0.000 1.139 67 D HN -0.396 8.040 8.370 0.109 0.000 0.466 68 E N -0.253 119.965 120.200 0.030 0.000 2.106 68 E HA -0.335 4.040 4.350 0.042 0.000 0.192 68 E C 0.719 177.350 176.600 0.052 0.000 0.984 68 E CA 2.441 58.864 56.400 0.039 0.000 0.806 68 E CB 0.176 29.891 29.700 0.024 0.000 0.750 68 E HN 0.096 8.466 8.360 0.016 0.000 0.458 69 K N -2.144 118.275 120.400 0.033 0.000 2.209 69 K HA -0.160 4.174 4.320 0.024 0.000 0.204 69 K C 0.324 176.903 176.600 -0.035 0.000 1.048 69 K CA 1.230 57.524 56.287 0.011 0.000 0.940 69 K CB -0.348 32.152 32.500 -0.001 0.000 0.729 69 K HN -0.261 8.006 8.250 0.028 0.000 0.451 70 N N -4.121 114.562 118.700 -0.029 0.000 2.471 70 N HA 0.153 4.630 4.740 -0.439 0.000 0.288 70 N C -2.335 173.154 175.510 -0.036 0.000 1.220 70 N CA -0.943 51.993 53.050 -0.190 0.000 0.893 70 N CB 2.682 41.094 38.487 -0.126 0.000 1.256 70 N HN -0.784 7.557 8.380 0.041 0.064 0.534 71 F N -6.195 113.793 119.950 0.064 0.000 2.629 71 F HA 0.606 5.352 4.527 0.123 -0.146 0.316 71 F C -1.587 174.269 175.800 0.093 0.000 1.081 71 F CA -2.916 55.131 58.000 0.077 0.000 0.954 71 F CB 2.918 41.910 39.000 -0.013 0.000 1.337 71 F HN -0.286 7.432 8.300 -0.970 0.000 0.474 72 V N 0.518 120.680 119.914 0.414 0.000 2.409 72 V HA 0.495 5.007 4.120 0.289 -0.218 0.291 72 V C -0.265 175.909 176.094 0.133 0.000 1.020 72 V CA -2.695 59.781 62.300 0.293 0.000 0.848 72 V CB 3.287 35.263 31.823 0.254 0.000 0.990 72 V HN 0.124 8.403 8.190 0.311 0.098 0.430 73 V N 10.354 130.341 119.914 0.121 0.000 2.540 73 V HA -0.115 4.203 4.120 0.027 -0.182 0.297 73 V C -0.811 175.274 176.094 -0.015 0.000 1.024 73 V CA 0.497 62.827 62.300 0.050 0.000 1.105 73 V CB 0.304 32.166 31.823 0.066 0.000 0.938 73 V HN 0.011 8.292 8.190 0.152 0.000 0.482 74 V N 8.800 128.680 119.914 -0.057 0.000 2.322 74 V HA 0.202 4.348 4.120 -0.193 -0.142 0.258 74 V C -1.351 174.673 176.094 -0.116 0.000 1.074 74 V CA -1.047 61.134 62.300 -0.199 0.000 0.909 74 V CB -0.032 31.522 31.823 -0.449 0.000 1.090 74 V HN -0.361 7.821 8.190 -0.014 0.000 0.486 75 M N 9.347 128.919 119.600 -0.046 0.000 2.264 75 M HA 0.364 4.925 4.480 0.135 0.000 0.352 75 M C -1.948 174.388 176.300 0.060 0.000 1.173 75 M CA -0.176 55.155 55.300 0.052 0.000 1.075 75 M CB 1.676 34.299 32.600 0.038 0.000 1.621 75 M HN 0.106 8.354 8.290 -0.069 0.000 0.457 76 V N 2.526 122.539 119.914 0.165 0.000 3.188 76 V HA 0.639 5.105 4.120 0.092 -0.291 0.305 76 V C -0.846 175.324 176.094 0.127 0.000 1.232 76 V CA -1.910 60.488 62.300 0.163 0.000 1.043 76 V CB 3.561 35.571 31.823 0.311 0.000 1.068 76 V HN 0.167 8.486 8.190 0.214 0.000 0.439 77 T N 1.029 115.636 114.554 0.089 0.000 2.916 77 T HA 0.223 4.608 4.350 0.057 0.000 0.305 77 T C -1.179 173.550 174.700 0.048 0.000 1.119 77 T CA -1.187 60.948 62.100 0.059 0.000 1.008 77 T CB 2.569 71.463 68.868 0.042 0.000 1.129 77 T HN 0.145 8.436 8.240 0.084 0.000 0.480 78 K N 0.000 120.420 120.400 0.033 0.000 2.780 78 K HA 0.000 4.338 4.320 0.030 0.000 0.191 78 K CA 0.000 56.302 56.287 0.025 0.000 0.838 78 K CB 0.000 32.508 32.500 0.013 0.000 1.064 78 K HN 0.000 8.267 8.250 0.028 0.000 0.543