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 2gzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIVKATDQS FSAETSEGVV LADFWAPWCG PCKMIAPVLE ELDQEMGDKL DATA SEQUENCE KIVKIDVDEN QETAGKYGVM SIPTLLVLKD GEVVETSVGF KPKEALQELV DATA SEQUENCE NKHL 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 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 A N 0.047 122.855 122.820 -0.019 0.000 2.547 2 A HA 0.366 4.669 4.320 -0.028 0.000 0.297 2 A C -1.966 175.602 177.584 -0.026 0.000 1.056 2 A CA -0.427 51.596 52.037 -0.023 0.000 0.688 2 A CB 1.675 20.663 19.000 -0.019 0.000 1.282 2 A HN 0.063 8.202 8.150 -0.018 0.000 0.400 3 I N 1.344 121.892 120.570 -0.036 0.000 2.638 3 I HA 0.052 4.202 4.170 -0.033 0.000 0.286 3 I C -0.451 175.648 176.117 -0.031 0.000 1.088 3 I CA -0.008 61.267 61.300 -0.041 0.000 1.397 3 I CB 0.707 38.665 38.000 -0.070 0.000 1.414 3 I HN 0.261 8.446 8.210 -0.042 0.000 0.566 4 V N 5.705 125.608 119.914 -0.019 0.000 3.096 4 V HA 0.223 4.341 4.120 -0.002 0.000 0.319 4 V C -0.969 175.130 176.094 0.009 0.000 1.082 4 V CA -1.548 60.752 62.300 -0.001 0.000 1.022 4 V CB 1.350 33.178 31.823 0.007 0.000 1.103 4 V HN 0.840 8.912 8.190 -0.018 0.107 0.455 5 K N 1.345 121.761 120.400 0.027 0.000 2.422 5 K HA 0.876 5.422 4.320 0.047 -0.198 0.251 5 K C -1.348 175.288 176.600 0.060 0.000 0.933 5 K CA -1.103 55.210 56.287 0.044 0.000 0.798 5 K CB 2.960 35.487 32.500 0.045 0.000 1.238 5 K HN 0.193 8.459 8.250 0.027 0.000 0.428 6 A N 2.668 125.530 122.820 0.069 0.000 2.602 6 A HA 0.437 4.803 4.320 0.078 0.000 0.290 6 A C -3.226 174.373 177.584 0.025 0.000 1.114 6 A CA -0.347 51.746 52.037 0.094 0.000 0.683 6 A CB 3.020 22.162 19.000 0.236 0.000 1.281 6 A HN 0.456 8.635 8.150 0.049 0.000 0.416 7 T N -4.992 109.587 114.554 0.042 0.000 2.696 7 T HA 0.264 4.563 4.350 -0.084 0.000 0.291 7 T C 0.111 174.848 174.700 0.061 0.000 1.095 7 T CA -1.560 60.536 62.100 -0.006 0.000 1.026 7 T CB 2.777 71.639 68.868 -0.009 0.000 1.390 7 T HN -0.352 7.942 8.240 0.091 0.000 0.513 8 D N 0.363 120.789 120.400 0.043 0.000 2.203 8 D HA -0.334 4.385 4.640 0.132 0.000 0.199 8 D C 1.961 178.320 176.300 0.100 0.000 0.997 8 D CA 3.436 57.488 54.000 0.086 0.000 0.863 8 D CB 0.062 40.891 40.800 0.048 0.000 0.928 8 D HN 0.486 8.860 8.370 0.006 0.000 0.458 9 Q N -2.242 117.601 119.800 0.071 0.000 2.170 9 Q HA -0.163 4.208 4.340 0.051 0.000 0.203 9 Q C 1.218 177.262 176.000 0.074 0.000 0.976 9 Q CA 2.270 58.109 55.803 0.059 0.000 0.858 9 Q CB 0.243 29.005 28.738 0.040 0.000 0.907 9 Q HN 0.095 8.363 8.270 0.053 0.033 0.433 10 S N -2.778 112.985 115.700 0.105 0.000 2.733 10 S HA 0.118 4.631 4.470 0.072 0.000 0.270 10 S C 0.605 175.290 174.600 0.141 0.000 1.062 10 S CA 0.088 58.345 58.200 0.096 0.000 1.256 10 S CB 1.835 65.076 63.200 0.067 0.000 1.187 10 S HN -0.281 7.975 8.310 0.122 0.127 0.666 11 F N 4.357 124.324 119.950 0.028 0.000 2.161 11 F HA -0.367 4.168 4.527 0.013 0.000 0.300 11 F C 0.595 176.431 175.800 0.060 0.000 1.089 11 F CA 4.124 62.146 58.000 0.038 0.000 1.282 11 F CB 0.293 39.329 39.000 0.060 0.000 1.010 11 F HN 0.585 9.073 8.300 0.313 0.000 0.485 12 S N -0.335 115.420 115.700 0.092 0.000 2.383 12 S HA -0.309 4.119 4.470 -0.070 0.000 0.227 12 S C 1.473 176.039 174.600 -0.058 0.000 1.026 12 S CA 3.087 61.287 58.200 -0.000 0.000 0.981 12 S CB -0.180 63.070 63.200 0.082 0.000 0.818 12 S HN 0.297 8.719 8.310 0.206 0.011 0.472 13 A N 2.030 124.836 122.820 -0.023 0.000 1.873 13 A HA -0.179 4.124 4.320 -0.028 0.000 0.215 13 A C 2.748 180.291 177.584 -0.067 0.000 1.186 13 A CA 2.905 54.924 52.037 -0.031 0.000 0.616 13 A CB -0.936 18.061 19.000 -0.004 0.000 0.823 13 A HN -0.556 7.513 8.150 0.016 0.090 0.442 14 E N -1.630 118.517 120.200 -0.087 0.000 2.110 14 E HA -0.208 4.103 4.350 -0.065 0.000 0.193 14 E C 2.427 178.919 176.600 -0.180 0.000 0.988 14 E CA 2.494 58.830 56.400 -0.106 0.000 0.804 14 E CB -0.093 29.564 29.700 -0.071 0.000 0.745 14 E HN 0.138 8.463 8.360 -0.058 0.000 0.458 15 T N -4.437 109.929 114.554 -0.314 0.000 3.160 15 T HA -0.153 4.026 4.350 -0.285 0.000 0.257 15 T C 0.014 174.605 174.700 -0.183 0.000 1.147 15 T CA 1.584 63.483 62.100 -0.333 0.000 1.064 15 T CB -1.045 67.464 68.868 -0.599 0.000 0.949 15 T HN 0.142 8.150 8.240 -0.387 0.000 0.526 16 S N 0.423 116.048 115.700 -0.126 0.000 2.562 16 S HA 0.206 4.630 4.470 -0.073 0.002 0.246 16 S C -0.604 173.964 174.600 -0.054 0.000 1.056 16 S CA 0.642 58.797 58.200 -0.076 0.000 1.042 16 S CB -0.163 63.004 63.200 -0.056 0.000 0.822 16 S HN -0.484 7.556 8.310 -0.127 0.195 0.465 17 E N -1.676 118.489 120.200 -0.057 0.000 2.676 17 E HA 0.155 4.486 4.350 -0.031 0.000 0.225 17 E C -0.587 175.993 176.600 -0.032 0.000 0.944 17 E CA -0.066 56.311 56.400 -0.039 0.000 1.156 17 E CB 1.611 31.289 29.700 -0.037 0.000 1.117 17 E HN 0.007 8.249 8.360 -0.075 0.073 0.523 18 G N -1.759 107.019 108.800 -0.037 0.000 2.336 18 G HA2 0.005 3.955 3.960 -0.016 0.000 0.286 18 G HA3 0.005 3.954 3.960 -0.019 0.000 0.286 18 G C -2.190 172.694 174.900 -0.026 0.000 1.269 18 G CA 0.012 45.097 45.100 -0.024 0.000 0.873 18 G HN -0.796 7.463 8.290 -0.050 0.000 0.494 19 V N 1.929 121.842 119.914 -0.002 0.000 2.521 19 V HA -0.034 4.195 4.120 -0.017 -0.120 0.286 19 V C -0.844 175.249 176.094 -0.001 0.000 1.034 19 V CA 1.106 63.414 62.300 0.014 0.000 1.045 19 V CB 0.375 32.255 31.823 0.095 0.000 0.974 19 V HN 0.348 8.543 8.190 0.008 0.000 0.480 20 V N 7.116 127.006 119.914 -0.040 0.000 2.524 20 V HA 0.470 4.770 4.120 -0.015 -0.190 0.297 20 V C -1.711 174.363 176.094 -0.034 0.000 1.035 20 V CA -1.431 60.842 62.300 -0.044 0.000 0.867 20 V CB 2.561 34.323 31.823 -0.102 0.000 1.004 20 V HN 0.948 8.989 8.190 -0.080 0.102 0.426 21 L N 8.029 129.265 121.223 0.021 0.000 2.375 21 L HA 0.728 5.236 4.340 0.024 -0.154 0.271 21 L C -2.269 174.648 176.870 0.079 0.000 1.107 21 L CA -1.695 53.174 54.840 0.047 0.000 0.806 21 L CB 2.908 45.013 42.059 0.077 0.000 1.146 21 L HN 0.828 9.075 8.230 0.029 0.000 0.447 22 A N 2.555 125.460 122.820 0.141 0.000 2.454 22 A HA 0.731 5.315 4.320 0.139 -0.181 0.302 22 A C -2.584 175.108 177.584 0.180 0.000 1.079 22 A CA -1.608 50.547 52.037 0.197 0.000 0.731 22 A CB 4.147 23.408 19.000 0.435 0.000 1.299 22 A HN 0.900 9.132 8.150 0.137 0.000 0.413 23 D N 1.542 121.994 120.400 0.087 0.000 2.389 23 D HA 0.454 5.357 4.640 0.219 -0.132 0.256 23 D C -1.568 174.816 176.300 0.139 0.000 1.239 23 D CA -1.459 52.618 54.000 0.128 0.000 0.925 23 D CB 1.899 42.705 40.800 0.010 0.000 1.145 23 D HN 0.292 8.658 8.370 -0.005 0.000 0.542 24 F N 6.253 126.276 119.950 0.122 0.000 2.466 24 F HA 0.567 5.391 4.527 0.111 -0.231 0.363 24 F C -0.442 175.493 175.800 0.224 0.000 1.109 24 F CA 0.025 58.098 58.000 0.122 0.000 1.161 24 F CB 0.106 39.130 39.000 0.041 0.000 1.117 24 F HN 0.604 9.271 8.300 0.611 0.000 0.539 25 W N 1.229 122.557 121.300 0.047 0.000 3.040 25 W HA 0.605 5.312 4.660 0.078 0.000 0.344 25 W C -3.263 173.240 176.519 -0.026 0.000 1.201 25 W CA -2.813 54.549 57.345 0.028 0.000 1.119 25 W CB 3.537 32.993 29.460 -0.007 0.000 1.478 25 W HN 0.720 9.056 8.180 0.260 0.000 0.586 26 A N -3.127 119.547 122.820 -0.243 0.000 2.574 26 A HA 0.569 4.283 4.320 -1.285 -0.165 0.297 26 A C -1.857 175.428 177.584 -0.498 0.000 1.062 26 A CA -1.926 49.665 52.037 -0.744 0.000 0.686 26 A CB 2.037 20.734 19.000 -0.505 0.000 1.285 26 A HN -0.440 7.835 8.150 0.209 0.000 0.403 27 P HA 0.130 4.699 4.420 0.248 0.000 0.227 27 P C -0.290 177.018 177.300 0.014 0.000 1.161 27 P CA 1.709 64.702 63.100 -0.177 0.000 0.788 27 P CB 0.411 31.962 31.700 -0.248 0.000 0.822 28 W N -4.996 116.302 121.300 -0.004 0.000 2.937 28 W HA 0.056 4.730 4.660 0.024 0.000 0.245 28 W C -0.649 175.893 176.519 0.038 0.000 1.306 28 W CA -3.463 53.890 57.345 0.013 0.000 1.470 28 W CB -2.065 27.386 29.460 -0.014 0.000 1.132 28 W HN -0.103 7.620 8.180 -0.709 0.032 0.675 29 C N 3.483 123.032 119.300 0.415 0.000 2.303 29 C HA 0.095 4.713 4.460 0.264 0.000 0.341 29 C C 0.893 176.016 174.990 0.222 0.000 1.244 29 C CA -0.709 58.492 59.018 0.304 0.000 1.765 29 C CB 1.773 29.698 27.740 0.308 0.000 2.379 29 C HN -0.615 7.735 8.230 0.309 0.066 0.530 30 G N 6.229 115.126 108.800 0.162 0.000 2.514 30 G HA2 -0.260 3.771 3.960 0.118 0.000 0.217 30 G HA3 -0.260 3.751 3.960 0.084 0.000 0.217 30 G C -1.213 173.760 174.900 0.121 0.000 1.198 30 G CA 2.705 47.876 45.100 0.118 0.000 0.780 30 G HN 0.756 9.134 8.290 0.146 0.000 0.565 31 P HA -0.131 4.361 4.420 0.121 0.000 0.217 31 P C 1.129 178.557 177.300 0.213 0.000 1.148 31 P CA 2.248 65.444 63.100 0.160 0.000 0.828 31 P CB -0.387 31.414 31.700 0.168 0.000 0.783 32 C N -5.628 113.805 119.300 0.222 0.000 2.425 32 C HA -0.305 4.287 4.460 0.220 0.000 0.277 32 C C 1.505 176.594 174.990 0.165 0.000 1.280 32 C CA 4.315 63.479 59.018 0.244 0.000 1.744 32 C CB -0.327 27.648 27.740 0.393 0.000 1.989 32 C HN -0.058 8.286 8.230 0.223 0.020 0.491 33 K N -1.659 118.838 120.400 0.161 0.000 2.167 33 K HA -0.218 4.123 4.320 0.034 0.000 0.203 33 K C 2.274 178.926 176.600 0.087 0.000 1.052 33 K CA 2.613 58.956 56.287 0.094 0.000 0.956 33 K CB -0.237 32.328 32.500 0.108 0.000 0.735 33 K HN -0.324 7.921 8.250 0.184 0.115 0.451 34 M N -0.816 118.857 119.600 0.122 0.000 2.175 34 M HA -0.257 4.274 4.480 0.085 0.000 0.264 34 M C 2.099 178.593 176.300 0.325 0.000 1.063 34 M CA 2.220 57.605 55.300 0.142 0.000 1.119 34 M CB -0.151 32.454 32.600 0.008 0.000 1.377 34 M HN -0.225 8.065 8.290 0.126 0.076 0.415 35 I N -2.027 118.746 120.570 0.338 0.000 3.111 35 I HA -0.202 4.111 4.170 0.238 0.000 0.272 35 I C 0.397 176.544 176.117 0.048 0.000 1.268 35 I CA 0.622 62.042 61.300 0.200 0.000 1.467 35 I CB -0.032 38.027 38.000 0.098 0.000 1.087 35 I HN 0.191 8.580 8.210 0.298 0.000 0.467 36 A N 1.594 124.423 122.820 0.015 0.000 1.883 36 A HA -0.200 4.042 4.320 -0.130 0.000 0.217 36 A C -0.893 176.662 177.584 -0.048 0.000 1.186 36 A CA 4.920 56.911 52.037 -0.076 0.000 0.624 36 A CB -2.841 16.084 19.000 -0.125 0.000 0.822 36 A HN -0.409 7.603 8.150 0.050 0.168 0.444 37 P HA -0.112 4.296 4.420 -0.020 0.000 0.220 37 P C 1.014 178.313 177.300 -0.002 0.000 1.148 37 P CA 2.258 65.358 63.100 0.001 0.000 0.803 37 P CB -0.507 31.209 31.700 0.026 0.000 0.782 38 V N -0.969 118.948 119.914 0.005 0.000 2.427 38 V HA -0.351 3.755 4.120 -0.022 0.000 0.248 38 V C 2.205 178.265 176.094 -0.056 0.000 1.051 38 V CA 3.515 65.794 62.300 -0.035 0.000 1.048 38 V CB -0.910 30.854 31.823 -0.099 0.000 0.666 38 V HN -0.810 7.280 8.190 0.034 0.121 0.456 39 L N -0.649 120.536 121.223 -0.062 0.000 2.141 39 L HA -0.424 3.880 4.340 -0.060 0.000 0.209 39 L C 2.228 179.063 176.870 -0.059 0.000 1.094 39 L CA 3.536 58.336 54.840 -0.066 0.000 0.763 39 L CB -0.641 41.365 42.059 -0.088 0.000 0.908 39 L HN 0.165 8.359 8.230 -0.059 0.000 0.437 40 E N -0.697 119.470 120.200 -0.056 0.000 2.150 40 E HA -0.364 3.956 4.350 -0.051 0.000 0.193 40 E C 2.670 179.249 176.600 -0.035 0.000 0.985 40 E CA 3.296 59.669 56.400 -0.047 0.000 0.814 40 E CB -0.402 29.271 29.700 -0.044 0.000 0.752 40 E HN 0.040 8.290 8.360 -0.057 0.076 0.466 41 E N 0.278 120.460 120.200 -0.030 0.000 2.051 41 E HA -0.267 4.069 4.350 -0.022 0.000 0.192 41 E C 2.552 179.133 176.600 -0.031 0.000 0.991 41 E CA 2.765 59.149 56.400 -0.026 0.000 0.799 41 E CB -0.347 29.340 29.700 -0.022 0.000 0.748 41 E HN -0.116 8.143 8.360 -0.031 0.082 0.449 42 L N -0.921 120.280 121.223 -0.037 0.000 2.083 42 L HA -0.256 4.062 4.340 -0.037 0.000 0.209 42 L C 2.320 179.171 176.870 -0.030 0.000 1.083 42 L CA 3.006 57.825 54.840 -0.036 0.000 0.752 42 L CB -0.970 41.067 42.059 -0.037 0.000 0.899 42 L HN 0.063 8.268 8.230 -0.042 0.000 0.433 43 D N -0.321 120.060 120.400 -0.032 0.000 2.144 43 D HA -0.249 4.376 4.640 -0.025 0.000 0.200 43 D C 2.742 179.027 176.300 -0.025 0.000 0.978 43 D CA 3.231 57.214 54.000 -0.028 0.000 0.833 43 D CB 0.188 40.968 40.800 -0.034 0.000 0.961 43 D HN 0.225 8.391 8.370 -0.037 0.182 0.470 44 Q N -0.919 118.866 119.800 -0.025 0.000 2.079 44 Q HA -0.237 4.092 4.340 -0.020 0.000 0.200 44 Q C 2.151 178.139 176.000 -0.021 0.000 0.974 44 Q CA 2.732 58.522 55.803 -0.021 0.000 0.840 44 Q CB 0.330 29.056 28.738 -0.020 0.000 0.898 44 Q HN -0.275 7.899 8.270 -0.027 0.080 0.430 45 E N -2.610 117.575 120.200 -0.024 0.000 2.170 45 E HA -0.104 4.233 4.350 -0.022 0.000 0.191 45 E C 1.025 177.609 176.600 -0.027 0.000 0.981 45 E CA 2.102 58.487 56.400 -0.025 0.000 0.830 45 E CB 0.983 30.666 29.700 -0.029 0.000 0.775 45 E HN -0.148 8.197 8.360 -0.025 0.000 0.470 46 M N -5.337 114.247 119.600 -0.027 0.000 2.215 46 M HA 0.221 4.685 4.480 -0.027 0.000 0.391 46 M C 0.514 176.803 176.300 -0.019 0.000 0.914 46 M CA 0.316 55.600 55.300 -0.027 0.000 1.035 46 M CB 2.691 35.268 32.600 -0.038 0.000 1.944 46 M HN 0.284 8.447 8.290 -0.027 0.110 0.656 47 G N 0.746 109.536 108.800 -0.018 0.000 3.392 47 G HA2 -0.158 3.954 3.960 -0.010 0.000 0.247 47 G HA3 -0.158 4.082 3.960 -0.017 -0.291 0.247 47 G C -1.653 173.239 174.900 -0.013 0.000 1.161 47 G CA 1.267 46.358 45.100 -0.014 0.000 1.739 47 G HN -0.240 7.945 8.290 -0.020 0.093 0.619 48 D N -0.693 119.700 120.400 -0.011 0.000 1.924 48 D HA 0.172 4.807 4.640 -0.009 0.000 0.371 48 D C 0.851 177.147 176.300 -0.008 0.000 1.086 48 D CA 0.927 54.921 54.000 -0.010 0.000 0.982 48 D CB 1.310 42.103 40.800 -0.011 0.000 1.872 48 D HN -0.107 8.148 8.370 -0.011 0.108 0.543 49 K N -1.680 118.715 120.400 -0.009 0.000 2.147 49 K HA -0.120 4.197 4.320 -0.006 0.000 0.205 49 K C -0.254 176.349 176.600 0.005 0.000 1.049 49 K CA 2.010 58.293 56.287 -0.006 0.000 0.936 49 K CB 0.844 33.335 32.500 -0.015 0.000 0.722 49 K HN -0.329 7.914 8.250 -0.012 0.000 0.446 50 L N -7.670 113.558 121.223 0.008 0.000 2.359 50 L HA 0.669 5.130 4.340 0.025 -0.107 0.256 50 L C -2.512 174.364 176.870 0.010 0.000 1.026 50 L CA -1.800 53.055 54.840 0.024 0.000 0.828 50 L CB 3.843 45.940 42.059 0.064 0.000 1.406 50 L HN -0.395 7.821 8.230 0.000 0.014 0.413 51 K N -0.163 120.241 120.400 0.006 0.000 2.098 51 K HA 0.277 4.594 4.320 -0.006 0.000 0.258 51 K C -1.894 174.708 176.600 0.003 0.000 0.973 51 K CA -1.083 55.202 56.287 -0.004 0.000 0.898 51 K CB 2.776 35.266 32.500 -0.017 0.000 1.057 51 K HN 0.264 8.519 8.250 0.009 0.000 0.447 52 I N 2.435 123.005 120.570 -0.001 0.000 2.465 52 I HA 0.686 5.077 4.170 0.017 -0.210 0.291 52 I C -1.301 174.819 176.117 0.004 0.000 1.014 52 I CA -1.453 59.848 61.300 0.002 0.000 1.093 52 I CB 2.924 40.914 38.000 -0.016 0.000 1.267 52 I HN 0.502 8.708 8.210 -0.008 0.000 0.431 53 V N 6.846 126.778 119.914 0.030 0.000 2.443 53 V HA 0.322 4.635 4.120 0.030 -0.174 0.293 53 V C -0.950 175.154 176.094 0.017 0.000 1.021 53 V CA -1.555 60.779 62.300 0.055 0.000 0.848 53 V CB 2.048 33.965 31.823 0.156 0.000 0.998 53 V HN 0.716 8.936 8.190 0.050 0.000 0.424 54 K N 7.235 127.619 120.400 -0.027 0.000 2.270 54 K HA 0.236 4.646 4.320 -0.083 -0.140 0.276 54 K C -1.482 175.139 176.600 0.034 0.000 1.023 54 K CA -0.682 55.581 56.287 -0.038 0.000 0.955 54 K CB 0.875 33.311 32.500 -0.107 0.000 0.975 54 K HN 0.738 8.871 8.250 -0.020 0.105 0.471 55 I N 2.233 122.829 120.570 0.043 0.000 2.649 55 I HA 0.343 4.589 4.170 -0.096 -0.134 0.289 55 I C -3.112 172.909 176.117 -0.159 0.000 1.222 55 I CA -0.727 60.450 61.300 -0.204 0.000 1.046 55 I CB 3.959 41.517 38.000 -0.737 0.000 1.272 55 I HN 0.562 8.870 8.210 0.163 0.000 0.425 56 D N 9.002 129.268 120.400 -0.224 0.000 2.274 56 D HA 0.560 5.009 4.640 -0.667 -0.209 0.239 56 D C 1.404 177.546 176.300 -0.263 0.000 1.104 56 D CA -1.888 51.851 54.000 -0.435 0.000 0.840 56 D CB 1.948 42.423 40.800 -0.541 0.000 1.100 56 D HN 0.518 8.784 8.370 -0.172 0.000 0.477 57 V N 3.352 123.157 119.914 -0.182 0.000 2.720 57 V HA -0.398 3.748 4.120 0.043 0.000 0.256 57 V C 0.725 176.796 176.094 -0.038 0.000 1.082 57 V CA 2.538 64.826 62.300 -0.021 0.000 1.101 57 V CB -0.827 31.041 31.823 0.076 0.000 0.693 57 V HN -0.045 8.002 8.190 -0.238 0.000 0.479 58 D N -1.315 119.019 120.400 -0.111 0.000 2.224 58 D HA -0.220 4.421 4.640 0.001 0.000 0.205 58 D C 1.897 178.155 176.300 -0.071 0.000 0.965 58 D CA 2.924 56.883 54.000 -0.068 0.000 0.852 58 D CB 0.477 41.205 40.800 -0.120 0.000 0.947 58 D HN -0.019 8.539 8.370 -0.226 -0.323 0.494 59 E N -2.109 118.026 120.200 -0.108 0.000 2.216 59 E HA -0.020 4.289 4.350 -0.067 0.000 0.192 59 E C 0.724 177.290 176.600 -0.057 0.000 0.973 59 E CA 1.450 57.798 56.400 -0.086 0.000 0.851 59 E CB 1.079 30.712 29.700 -0.112 0.000 0.804 59 E HN -0.287 7.836 8.360 -0.154 0.145 0.477 60 N N -1.447 117.217 118.700 -0.060 0.000 2.389 60 N HA 0.178 4.905 4.740 -0.021 0.000 0.260 60 N C 0.542 176.062 175.510 0.017 0.000 1.191 60 N CA -1.084 51.946 53.050 -0.034 0.000 0.885 60 N CB 0.391 38.817 38.487 -0.103 0.000 1.162 60 N HN -0.351 7.981 8.380 -0.081 0.000 0.512 61 Q N 0.440 120.247 119.800 0.012 0.000 2.152 61 Q HA -0.431 4.012 4.340 0.044 -0.076 0.206 61 Q C 1.554 177.567 176.000 0.021 0.000 0.985 61 Q CA 3.437 59.255 55.803 0.026 0.000 0.863 61 Q CB -1.423 27.325 28.738 0.017 0.000 0.904 61 Q HN 0.255 8.447 8.270 -0.005 0.075 0.422 62 E N -0.020 120.186 120.200 0.010 0.000 2.047 62 E HA -0.267 4.074 4.350 -0.014 0.000 0.191 62 E C 1.912 178.502 176.600 -0.016 0.000 0.987 62 E CA 2.849 59.246 56.400 -0.005 0.000 0.799 62 E CB -0.711 28.988 29.700 -0.002 0.000 0.752 62 E HN 0.314 8.674 8.360 0.008 0.005 0.449 63 T N 0.059 114.626 114.554 0.022 0.000 2.777 63 T HA -0.320 4.014 4.350 -0.026 0.000 0.266 63 T C 1.409 176.166 174.700 0.094 0.000 1.040 63 T CA 3.568 65.699 62.100 0.052 0.000 1.141 63 T CB -0.532 68.415 68.868 0.130 0.000 0.868 63 T HN -0.250 7.935 8.240 0.033 0.075 0.444 64 A N 1.240 124.185 122.820 0.210 0.000 1.902 64 A HA -0.238 4.275 4.320 0.321 0.000 0.217 64 A C 2.412 180.000 177.584 0.006 0.000 1.181 64 A CA 2.918 55.083 52.037 0.213 0.000 0.623 64 A CB -0.658 18.491 19.000 0.248 0.000 0.818 64 A HN 0.496 8.800 8.150 0.174 -0.048 0.443 65 G N -2.989 105.794 108.800 -0.028 0.000 2.462 65 G HA2 -0.347 3.585 3.960 -0.047 0.000 0.220 65 G HA3 -0.347 3.581 3.960 -0.053 0.000 0.220 65 G C 1.478 176.280 174.900 -0.162 0.000 1.121 65 G CA 1.607 46.666 45.100 -0.070 0.000 0.758 65 G HN -0.085 8.208 8.290 0.005 0.000 0.559 66 K N 1.355 121.563 120.400 -0.320 0.000 2.280 66 K HA -0.220 3.907 4.320 -0.320 0.000 0.202 66 K C 0.173 176.373 176.600 -0.667 0.000 1.047 66 K CA 2.119 58.078 56.287 -0.548 0.000 0.942 66 K CB 0.147 32.184 32.500 -0.772 0.000 0.739 66 K HN -0.589 7.325 8.250 -0.278 0.170 0.457 67 Y N -4.935 115.340 120.300 -0.041 0.000 2.588 67 Y HA 0.121 4.645 4.550 -0.044 0.000 0.247 67 Y C -0.362 175.480 175.900 -0.098 0.000 1.157 67 Y CA -1.657 56.395 58.100 -0.080 0.000 1.215 67 Y CB 0.205 38.576 38.460 -0.148 0.000 1.245 67 Y HN -0.565 7.333 8.280 -0.381 0.153 0.534 68 G N 0.338 109.127 108.800 -0.020 0.000 2.179 68 G HA2 -0.361 3.582 3.960 -0.028 0.000 0.257 68 G HA3 -0.361 3.594 3.960 -0.009 0.000 0.257 68 G C -0.309 174.576 174.900 -0.024 0.000 1.010 68 G CA 0.497 45.585 45.100 -0.019 0.000 0.736 68 G HN -0.296 7.752 8.290 -0.078 0.195 0.513 69 V N 1.286 121.172 119.914 -0.046 0.000 2.432 69 V HA -0.067 4.016 4.120 -0.062 0.000 0.275 69 V C -0.870 175.216 176.094 -0.013 0.000 1.043 69 V CA 0.848 63.101 62.300 -0.078 0.000 0.925 69 V CB 0.274 31.933 31.823 -0.273 0.000 0.985 69 V HN 0.047 8.092 8.190 -0.041 0.121 0.466 70 M N 6.181 125.788 119.600 0.013 0.000 3.340 70 M HA 0.110 4.627 4.480 0.063 0.000 0.471 70 M C -1.057 175.278 176.300 0.059 0.000 1.550 70 M CA 0.148 55.473 55.300 0.043 0.000 0.754 70 M CB 0.303 32.921 32.600 0.029 0.000 1.485 70 M HN 0.430 8.724 8.290 0.006 0.000 0.530 71 S N 0.549 116.288 115.700 0.064 0.000 2.564 71 S HA 0.257 4.783 4.470 0.092 0.000 0.274 71 S C -1.899 172.768 174.600 0.111 0.000 1.124 71 S CA -0.865 57.383 58.200 0.080 0.000 0.869 71 S CB 2.449 65.681 63.200 0.054 0.000 1.105 71 S HN -0.286 8.056 8.310 0.052 0.000 0.472 72 I N -2.067 118.586 120.570 0.140 0.000 2.994 72 I HA 0.406 4.772 4.170 0.185 -0.085 0.306 72 I C -2.427 173.795 176.117 0.176 0.000 1.195 72 I CA -3.274 58.135 61.300 0.181 0.000 1.001 72 I CB 2.169 40.298 38.000 0.215 0.000 1.244 72 I HN 0.096 8.386 8.210 0.133 0.000 0.437 73 P HA 0.433 5.181 4.420 0.258 -0.173 0.271 73 P C -1.056 176.345 177.300 0.167 0.000 1.216 73 P CA -0.565 62.660 63.100 0.209 0.000 0.771 73 P CB 0.790 32.609 31.700 0.198 0.000 0.864 74 T N 5.632 120.303 114.554 0.194 0.000 2.890 74 T HA 0.535 5.085 4.350 0.091 -0.145 0.295 74 T C -1.171 173.644 174.700 0.191 0.000 0.993 74 T CA -0.106 62.074 62.100 0.134 0.000 0.979 74 T CB 2.410 71.311 68.868 0.055 0.000 0.967 74 T HN 0.463 8.864 8.240 0.269 0.000 0.441 75 L N 7.124 128.420 121.223 0.122 0.000 2.334 75 L HA 0.726 5.379 4.340 0.202 -0.191 0.277 75 L C -1.564 175.361 176.870 0.091 0.000 1.075 75 L CA -0.836 54.083 54.840 0.132 0.000 0.804 75 L CB 1.316 43.418 42.059 0.071 0.000 1.174 75 L HN 0.976 9.141 8.230 0.074 0.110 0.438 76 L N 1.440 122.745 121.223 0.136 0.000 2.323 76 L HA 0.560 5.014 4.340 -0.036 -0.135 0.265 76 L C -1.736 175.145 176.870 0.019 0.000 1.012 76 L CA -1.126 53.737 54.840 0.040 0.000 0.820 76 L CB 4.868 46.960 42.059 0.055 0.000 1.334 76 L HN 0.565 8.817 8.230 0.206 0.101 0.427 77 V N 0.794 120.660 119.914 -0.080 0.000 2.588 77 V HA 0.530 4.716 4.120 -0.139 -0.149 0.304 77 V C -1.563 174.417 176.094 -0.190 0.000 1.042 77 V CA -1.453 60.734 62.300 -0.188 0.000 0.877 77 V CB 1.973 33.556 31.823 -0.399 0.000 0.996 77 V HN 0.648 8.684 8.190 -0.101 0.093 0.425 78 L N 6.480 127.597 121.223 -0.177 0.000 2.333 78 L HA 0.734 5.132 4.340 -0.139 -0.141 0.263 78 L C -1.908 174.873 176.870 -0.148 0.000 1.014 78 L CA -0.941 53.807 54.840 -0.153 0.000 0.820 78 L CB 4.094 46.059 42.059 -0.157 0.000 1.352 78 L HN 1.160 9.289 8.230 -0.167 0.000 0.421 79 K N -0.207 120.127 120.400 -0.109 0.000 2.615 79 K HA 0.441 4.913 4.320 -0.072 -0.195 0.249 79 K C -0.827 175.740 176.600 -0.055 0.000 0.977 79 K CA -0.710 55.532 56.287 -0.076 0.000 0.833 79 K CB 3.052 35.512 32.500 -0.066 0.000 1.208 79 K HN 0.673 8.867 8.250 -0.094 0.000 0.443 80 D N 7.840 128.210 120.400 -0.050 0.000 2.737 80 D HA -0.340 4.274 4.640 -0.042 0.000 0.233 80 D C 0.057 176.333 176.300 -0.040 0.000 1.155 80 D CA 1.521 55.497 54.000 -0.040 0.000 0.667 80 D CB -0.774 40.011 40.800 -0.024 0.000 1.060 80 D HN 0.767 8.989 8.370 -0.051 0.117 0.427 81 G N -4.455 104.310 108.800 -0.058 0.000 2.184 81 G HA2 -0.372 3.619 3.960 -0.075 0.000 0.206 81 G HA3 -0.372 3.568 3.960 -0.032 0.000 0.206 81 G C -1.662 173.223 174.900 -0.024 0.000 0.995 81 G CA -0.146 44.924 45.100 -0.049 0.000 0.651 81 G HN -0.026 8.197 8.290 -0.080 0.018 0.511 82 E N -0.882 119.303 120.200 -0.026 0.000 2.266 82 E HA 0.353 4.727 4.350 0.041 0.000 0.268 82 E C -1.683 174.902 176.600 -0.025 0.000 0.879 82 E CA -2.069 54.333 56.400 0.003 0.000 0.762 82 E CB 3.152 32.857 29.700 0.008 0.000 1.199 82 E HN -0.647 7.689 8.360 -0.040 0.000 0.422 83 V N 5.010 124.922 119.914 -0.004 0.000 2.655 83 V HA -0.221 3.981 4.120 -0.103 -0.144 0.300 83 V C 0.197 176.262 176.094 -0.048 0.000 1.044 83 V CA 1.084 63.350 62.300 -0.057 0.000 1.095 83 V CB 0.818 32.598 31.823 -0.071 0.000 0.952 83 V HN 0.543 8.769 8.190 0.060 0.000 0.485 84 V N 2.458 122.321 119.914 -0.086 0.000 3.497 84 V HA 0.448 4.541 4.120 -0.044 0.000 0.272 84 V C -0.291 175.757 176.094 -0.078 0.000 1.474 84 V CA -0.225 62.029 62.300 -0.077 0.000 1.025 84 V CB 2.050 33.815 31.823 -0.096 0.000 0.820 84 V HN 1.046 9.052 8.190 -0.121 0.111 0.437 85 E N -0.343 119.798 120.200 -0.099 0.000 2.430 85 E HA 0.451 4.776 4.350 -0.041 0.000 0.279 85 E C -2.171 174.389 176.600 -0.067 0.000 1.003 85 E CA -0.640 55.721 56.400 -0.066 0.000 0.801 85 E CB 4.766 34.435 29.700 -0.053 0.000 1.313 85 E HN -0.149 8.138 8.360 -0.123 0.000 0.459 86 T N 3.200 117.728 114.554 -0.042 0.000 2.982 86 T HA 0.597 5.091 4.350 -0.051 -0.174 0.321 86 T C -1.457 173.233 174.700 -0.017 0.000 1.229 86 T CA -0.612 61.461 62.100 -0.045 0.000 1.044 86 T CB 2.503 71.333 68.868 -0.063 0.000 1.184 86 T HN 0.177 8.402 8.240 -0.026 0.000 0.477 87 S N 4.914 120.610 115.700 -0.006 0.000 2.579 87 S HA 0.404 4.878 4.470 0.007 0.000 0.272 87 S C -2.194 172.418 174.600 0.020 0.000 1.141 87 S CA -1.209 56.996 58.200 0.008 0.000 0.843 87 S CB 3.634 66.841 63.200 0.012 0.000 1.122 87 S HN 0.948 9.254 8.310 -0.007 0.000 0.468 88 V N 0.866 120.798 119.914 0.029 0.000 2.876 88 V HA 0.573 4.868 4.120 0.058 -0.140 0.312 88 V C -0.184 175.948 176.094 0.064 0.000 1.085 88 V CA -1.563 60.766 62.300 0.048 0.000 0.945 88 V CB 4.013 35.859 31.823 0.040 0.000 1.017 88 V HN 0.190 8.396 8.190 0.026 0.000 0.428 89 G N 4.180 113.036 108.800 0.092 0.000 2.757 89 G HA2 -0.355 3.693 3.960 0.146 0.000 0.638 89 G HA3 -0.355 3.678 3.960 0.122 0.000 0.638 89 G C -1.820 173.168 174.900 0.147 0.000 1.344 89 G CA -0.671 44.507 45.100 0.129 0.000 0.855 89 G HN 0.122 8.473 8.290 0.101 0.000 0.537 90 F N 1.077 121.056 119.950 0.047 0.000 2.586 90 F HA -0.164 4.388 4.527 0.042 0.000 0.344 90 F C -0.899 174.920 175.800 0.032 0.000 1.188 90 F CA 1.687 59.711 58.000 0.039 0.000 1.359 90 F CB 0.809 39.830 39.000 0.035 0.000 1.129 90 F HN 0.163 8.662 8.300 0.331 0.000 0.609 91 K N 5.069 124.875 120.400 -0.990 0.000 2.502 91 K HA 0.403 4.506 4.320 -0.362 0.000 0.257 91 K C -2.655 173.298 176.600 -1.079 0.000 0.938 91 K CA -3.419 52.447 56.287 -0.701 0.000 0.819 91 K CB 3.171 35.473 32.500 -0.329 0.000 1.333 91 K HN 0.152 7.379 8.250 -1.706 0.000 0.434 92 P HA 0.110 4.443 4.420 -0.145 0.000 0.274 92 P C 0.286 177.485 177.300 -0.168 0.000 1.246 92 P CA -0.901 62.087 63.100 -0.186 0.000 0.795 92 P CB 1.243 32.959 31.700 0.027 0.000 1.006 93 K N 1.933 122.282 120.400 -0.086 0.000 2.032 93 K HA -0.430 3.833 4.320 -0.095 0.000 0.209 93 K C 1.888 178.453 176.600 -0.059 0.000 1.048 93 K CA 4.369 60.614 56.287 -0.069 0.000 0.927 93 K CB -0.193 32.289 32.500 -0.030 0.000 0.712 93 K HN 0.422 8.654 8.250 -0.029 0.000 0.441 94 E N -1.549 118.629 120.200 -0.038 0.000 2.077 94 E HA -0.230 4.101 4.350 -0.031 0.000 0.193 94 E C 1.833 178.409 176.600 -0.039 0.000 0.989 94 E CA 3.083 59.464 56.400 -0.030 0.000 0.800 94 E CB -0.425 29.267 29.700 -0.014 0.000 0.746 94 E HN 0.427 8.773 8.360 -0.023 0.000 0.452 95 A N -1.240 121.553 122.820 -0.045 0.000 1.902 95 A HA -0.169 4.131 4.320 -0.032 0.000 0.217 95 A C 2.106 179.656 177.584 -0.057 0.000 1.181 95 A CA 2.719 54.729 52.037 -0.045 0.000 0.623 95 A CB -0.911 18.061 19.000 -0.047 0.000 0.818 95 A HN 0.010 8.132 8.150 -0.046 0.000 0.443 96 L N -1.149 120.026 121.223 -0.081 0.000 2.056 96 L HA -0.327 3.976 4.340 -0.063 0.000 0.207 96 L C 1.802 178.634 176.870 -0.064 0.000 1.078 96 L CA 2.932 57.726 54.840 -0.077 0.000 0.749 96 L CB -0.243 41.750 42.059 -0.110 0.000 0.901 96 L HN -0.142 8.028 8.230 -0.100 0.000 0.433 97 Q N -1.226 118.534 119.800 -0.066 0.000 2.230 97 Q HA -0.272 4.020 4.340 -0.080 0.000 0.202 97 Q C 2.210 178.162 176.000 -0.079 0.000 0.963 97 Q CA 2.366 58.127 55.803 -0.071 0.000 0.866 97 Q CB -1.042 27.661 28.738 -0.059 0.000 0.931 97 Q HN 0.555 8.786 8.270 -0.065 0.000 0.452 98 E N 1.429 121.592 120.200 -0.062 0.000 2.047 98 E HA -0.298 4.016 4.350 -0.060 0.000 0.191 98 E C 2.029 178.589 176.600 -0.066 0.000 0.987 98 E CA 2.634 59.001 56.400 -0.057 0.000 0.799 98 E CB -0.403 29.275 29.700 -0.037 0.000 0.752 98 E HN -0.315 7.930 8.360 -0.053 0.084 0.449 99 L N -0.642 120.551 121.223 -0.049 0.000 2.042 99 L HA -0.290 4.050 4.340 -0.001 0.000 0.210 99 L C 1.997 178.818 176.870 -0.081 0.000 1.076 99 L CA 3.144 57.972 54.840 -0.019 0.000 0.749 99 L CB -0.219 41.847 42.059 0.012 0.000 0.893 99 L HN 0.028 8.123 8.230 -0.044 0.108 0.432 100 V N -2.521 117.285 119.914 -0.181 0.000 2.307 100 V HA -0.400 3.181 4.120 -0.898 0.000 0.245 100 V C 2.627 178.324 176.094 -0.661 0.000 1.045 100 V CA 3.702 65.688 62.300 -0.523 0.000 1.024 100 V CB -0.495 31.186 31.823 -0.236 0.000 0.651 100 V HN 0.134 8.258 8.190 -0.109 0.000 0.449 101 N N -0.054 118.463 118.700 -0.306 0.000 2.289 101 N HA -0.268 4.335 4.740 -0.227 0.000 0.184 101 N C 2.446 177.848 175.510 -0.179 0.000 1.016 101 N CA 3.008 55.930 53.050 -0.214 0.000 0.872 101 N CB -0.183 38.232 38.487 -0.120 0.000 0.973 101 N HN 0.236 8.382 8.380 -0.209 0.109 0.433 102 K N -2.492 117.815 120.400 -0.155 0.000 2.283 102 K HA -0.198 4.095 4.320 -0.044 0.000 0.202 102 K C 0.701 177.296 176.600 -0.009 0.000 1.048 102 K CA 2.020 58.269 56.287 -0.063 0.000 0.948 102 K CB 0.126 32.615 32.500 -0.019 0.000 0.742 102 K HN -0.453 7.676 8.250 -0.166 0.022 0.458 103 H N -7.607 111.456 119.070 -0.012 0.000 2.893 103 H HA 0.227 4.776 4.556 -0.011 0.000 0.270 103 H C -0.588 174.732 175.328 -0.013 0.000 1.095 103 H CA -2.258 53.782 56.048 -0.012 0.000 1.186 103 H CB -0.069 29.685 29.762 -0.013 0.000 1.562 103 H HN -0.201 7.666 8.280 -0.441 0.149 0.536 104 L N 0.000 121.190 121.223 -0.055 0.000 2.949 104 L HA 0.000 4.386 4.340 0.077 0.000 0.249 104 L CA 0.000 54.841 54.840 0.002 0.000 0.813 104 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 104 L HN 0.000 8.003 8.230 -0.196 0.110 0.502