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 1yj5_1_C DATA FIRST_RESID 6 DATA SEQUENCE SRGRLWLQSP TGGPPPIFLP SDGQALVLGR GPLTQVTDRK CSRNQVELIA DATA SEQUENCE DPESRTVAVK QLGVNPSTVG VHELKPGLSG SLSLGDVLYL VNGLYPLTLR DATA SEQUENCE WEELS 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 6 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 6 S C 0.000 174.695 174.600 0.159 0.000 1.055 6 S CA 0.000 58.264 58.200 0.107 0.000 1.107 6 S CB 0.000 63.242 63.200 0.070 0.000 0.593 7 R N 0.970 121.558 120.500 0.146 0.000 2.873 7 R HA 0.950 5.290 4.340 0.000 0.000 0.264 7 R C 0.441 176.815 176.300 0.123 0.000 1.026 7 R CA -0.023 56.176 56.100 0.165 0.000 1.002 7 R CB 0.741 31.090 30.300 0.082 0.000 1.174 7 R HN 1.964 10.234 8.270 -0.000 0.000 0.488 8 G N -0.308 108.513 108.800 0.036 0.000 2.428 8 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 8 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 8 G C -1.632 172.872 174.900 -0.659 0.000 1.260 8 G CA -0.108 44.720 45.100 -0.453 0.000 0.853 8 G HN 1.196 9.486 8.290 -0.000 0.000 0.480 9 R N -1.173 118.707 120.500 -1.033 0.000 2.643 9 R HA 0.729 5.069 4.340 0.000 0.000 0.269 9 R C -1.234 174.923 176.300 -0.237 0.000 1.037 9 R CA -0.847 54.964 56.100 -0.482 0.000 0.894 9 R CB 0.969 31.166 30.300 -0.171 0.000 1.238 9 R HN 0.483 8.753 8.270 -0.000 0.000 0.459 10 L N 2.492 123.844 121.223 0.215 0.000 2.418 10 L HA 0.631 4.971 4.340 0.000 0.000 0.265 10 L C -0.181 176.960 176.870 0.452 0.000 1.143 10 L CA -0.142 54.935 54.840 0.395 0.000 0.809 10 L CB 0.626 42.903 42.059 0.362 0.000 1.124 10 L HN 0.713 8.943 8.230 -0.000 0.000 0.456 11 W N 1.907 123.280 121.300 0.121 0.000 2.923 11 W HA 0.619 5.279 4.660 0.000 0.000 0.373 11 W C -2.422 174.080 176.519 -0.028 0.000 1.205 11 W CA -1.040 56.318 57.345 0.021 0.000 1.180 11 W CB 0.974 30.383 29.460 -0.085 0.000 1.477 11 W HN 0.185 8.365 8.180 -0.000 0.000 0.581 12 L N 1.768 123.038 121.223 0.077 0.000 2.362 12 L HA 0.423 4.763 4.340 0.000 0.000 0.275 12 L C -0.041 176.807 176.870 -0.037 0.000 0.998 12 L CA -0.677 54.103 54.840 -0.099 0.000 0.820 12 L CB 2.150 44.186 42.059 -0.038 0.000 1.270 12 L HN 0.462 8.692 8.230 -0.000 0.000 0.415 13 Q N 1.554 121.226 119.800 -0.213 0.000 2.316 13 Q HA 0.501 4.841 4.340 0.000 0.000 0.264 13 Q C -1.113 174.862 176.000 -0.043 0.000 0.987 13 Q CA -0.466 55.289 55.803 -0.081 0.000 0.852 13 Q CB 2.060 30.644 28.738 -0.257 0.000 1.287 13 Q HN 0.709 8.979 8.270 -0.000 0.000 0.448 14 S N 3.505 119.219 115.700 0.023 0.000 2.687 14 S HA 0.565 5.035 4.470 0.000 0.000 0.283 14 S C -2.315 172.294 174.600 0.015 0.000 1.170 14 S CA -1.046 57.161 58.200 0.012 0.000 1.008 14 S CB 1.055 64.272 63.200 0.029 0.000 1.026 14 S HN 0.587 8.897 8.310 -0.000 0.000 0.541 15 P HA 0.155 4.575 4.420 -0.000 0.000 0.271 15 P C -0.626 176.689 177.300 0.025 0.000 1.233 15 P CA -0.272 62.837 63.100 0.015 0.000 0.789 15 P CB -0.059 31.651 31.700 0.015 0.000 0.951 16 T N 1.294 115.862 114.554 0.023 0.000 2.831 16 T HA 0.330 4.680 4.350 0.000 0.000 0.291 16 T C 1.217 175.931 174.700 0.024 0.000 0.981 16 T CA 1.268 63.383 62.100 0.024 0.000 1.174 16 T CB -0.729 68.151 68.868 0.021 0.000 0.929 16 T HN 0.844 9.084 8.240 -0.000 0.000 0.532 17 G N 2.284 111.098 108.800 0.024 0.000 2.131 17 G HA2 -0.069 3.891 3.960 0.000 0.000 0.223 17 G HA3 -0.069 3.891 3.960 0.000 0.000 0.223 17 G C 0.351 175.266 174.900 0.026 0.000 0.990 17 G CA -0.242 44.871 45.100 0.022 0.000 0.671 17 G HN 1.114 9.404 8.290 -0.000 0.000 0.521 18 G N -0.436 108.381 108.800 0.029 0.000 2.828 18 G HA2 0.778 4.738 3.960 0.000 0.000 0.244 18 G HA3 0.778 4.738 3.960 0.000 0.000 0.244 18 G C -2.356 172.557 174.900 0.023 0.000 1.365 18 G CA -0.924 44.195 45.100 0.032 0.000 1.041 18 G HN 0.193 8.483 8.290 -0.000 0.000 0.560 19 P HA 0.245 4.665 4.420 -0.000 0.000 0.266 19 P C -2.270 175.030 177.300 0.000 0.000 1.195 19 P CA -0.596 62.508 63.100 0.007 0.000 0.768 19 P CB 0.162 31.864 31.700 0.004 0.000 0.838 20 P HA 0.130 4.550 4.420 -0.000 0.000 0.270 20 P C -2.300 174.941 177.300 -0.098 0.000 1.223 20 P CA -0.964 62.107 63.100 -0.047 0.000 0.785 20 P CB -1.114 30.559 31.700 -0.044 0.000 0.923 21 P HA -0.034 4.386 4.420 -0.000 0.000 0.257 21 P C -0.469 176.514 177.300 -0.530 0.000 1.162 21 P CA 1.002 63.873 63.100 -0.382 0.000 0.762 21 P CB -0.198 30.934 31.700 -0.946 0.000 0.753 22 I N 4.874 125.289 120.570 -0.260 0.000 2.297 22 I HA 0.217 4.387 4.170 0.000 0.000 0.291 22 I C 0.416 176.439 176.117 -0.157 0.000 1.033 22 I CA -0.496 60.699 61.300 -0.175 0.000 1.253 22 I CB -0.030 37.950 38.000 -0.033 0.000 1.396 22 I HN 0.181 8.391 8.210 -0.000 0.000 0.476 23 F N 6.197 126.208 119.950 0.102 0.000 2.384 23 F HA 0.415 4.942 4.527 -0.000 0.000 0.338 23 F C 0.306 176.160 175.800 0.090 0.000 1.103 23 F CA -0.559 57.506 58.000 0.108 0.000 1.157 23 F CB 0.773 39.787 39.000 0.023 0.000 1.167 23 F HN 0.222 8.522 8.300 -0.000 0.000 0.529 24 L N 3.811 125.214 121.223 0.300 0.000 2.343 24 L HA 0.425 4.765 4.340 0.000 0.000 0.275 24 L C -2.199 174.764 176.870 0.154 0.000 1.056 24 L CA -2.011 52.941 54.840 0.187 0.000 0.804 24 L CB 0.757 42.916 42.059 0.166 0.000 1.203 24 L HN 0.373 8.603 8.230 -0.000 0.000 0.440 25 P HA 0.038 4.458 4.420 -0.000 0.000 0.265 25 P C 0.278 177.626 177.300 0.079 0.000 1.222 25 P CA -0.069 63.077 63.100 0.077 0.000 0.767 25 P CB 0.754 32.490 31.700 0.060 0.000 0.801 26 S N 1.549 117.290 115.700 0.069 0.000 2.461 26 S HA -0.121 4.349 4.470 0.000 0.000 0.228 26 S C 1.215 175.855 174.600 0.066 0.000 1.005 26 S CA 0.567 58.815 58.200 0.079 0.000 0.942 26 S CB -0.498 62.739 63.200 0.062 0.000 0.776 26 S HN 0.518 8.828 8.310 -0.000 0.000 0.514 27 D N 1.622 122.050 120.400 0.047 0.000 2.363 27 D HA 0.123 4.763 4.640 0.000 0.000 0.226 27 D C 1.081 177.405 176.300 0.040 0.000 1.020 27 D CA 0.600 54.623 54.000 0.038 0.000 0.892 27 D CB -0.893 39.923 40.800 0.026 0.000 0.900 27 D HN 0.623 8.993 8.370 -0.000 0.000 0.531 28 G N 0.774 109.603 108.800 0.048 0.000 2.470 28 G HA2 -0.243 3.717 3.960 0.000 0.000 0.286 28 G HA3 -0.243 3.717 3.960 0.000 0.000 0.286 28 G C -0.558 174.364 174.900 0.037 0.000 1.115 28 G CA -0.016 45.110 45.100 0.044 0.000 1.122 28 G HN 0.533 8.823 8.290 -0.000 0.000 0.522 29 Q N -0.574 119.250 119.800 0.040 0.000 2.413 29 Q HA 0.744 5.084 4.340 0.000 0.000 0.276 29 Q C 0.314 176.336 176.000 0.035 0.000 1.099 29 Q CA -0.413 55.410 55.803 0.033 0.000 0.814 29 Q CB 1.988 30.744 28.738 0.031 0.000 1.379 29 Q HN 1.262 9.532 8.270 -0.000 0.000 0.436 30 A N 2.308 125.146 122.820 0.029 0.000 2.488 30 A HA 0.361 4.681 4.320 0.000 0.000 0.249 30 A C -0.966 176.636 177.584 0.031 0.000 1.083 30 A CA -0.055 51.999 52.037 0.028 0.000 0.768 30 A CB 0.030 19.043 19.000 0.022 0.000 1.017 30 A HN 0.484 8.634 8.150 -0.000 0.000 0.496 31 L N 4.076 125.319 121.223 0.033 0.000 2.372 31 L HA 0.554 4.894 4.340 0.000 0.000 0.274 31 L C -0.775 176.111 176.870 0.027 0.000 0.988 31 L CA -0.217 54.643 54.840 0.034 0.000 0.833 31 L CB 1.930 44.017 42.059 0.046 0.000 1.236 31 L HN 0.407 8.637 8.230 -0.000 0.000 0.410 32 V N 6.372 126.299 119.914 0.022 0.000 2.407 32 V HA 0.482 4.602 4.120 0.000 0.000 0.278 32 V C 0.156 176.257 176.094 0.012 0.000 1.037 32 V CA -0.405 61.905 62.300 0.016 0.000 0.900 32 V CB 1.216 33.047 31.823 0.012 0.000 0.983 32 V HN 0.621 8.811 8.190 -0.000 0.000 0.459 33 L N 4.049 125.278 121.223 0.010 0.000 2.341 33 L HA 1.024 5.364 4.340 0.000 0.000 0.267 33 L C 0.603 177.470 176.870 -0.004 0.000 1.009 33 L CA -0.250 54.592 54.840 0.003 0.000 0.819 33 L CB 2.202 44.264 42.059 0.004 0.000 1.323 33 L HN 0.841 9.071 8.230 -0.000 0.000 0.425 34 G N 0.678 109.467 108.800 -0.018 0.000 2.435 34 G HA2 0.221 4.181 3.960 0.000 0.000 0.228 34 G HA3 0.221 4.181 3.960 0.000 0.000 0.228 34 G C -1.599 173.265 174.900 -0.059 0.000 1.198 34 G CA -0.975 44.107 45.100 -0.031 0.000 0.948 34 G HN 0.645 8.935 8.290 -0.000 0.000 0.487 35 R N -0.140 120.319 120.500 -0.068 0.000 2.594 35 R HA 0.660 5.000 4.340 0.000 0.000 0.272 35 R C 0.376 176.641 176.300 -0.058 0.000 1.074 35 R CA 0.365 56.412 56.100 -0.088 0.000 1.105 35 R CB 0.898 31.145 30.300 -0.087 0.000 1.008 35 R HN 2.080 10.350 8.270 -0.000 0.000 0.472 36 G N 1.717 110.481 108.800 -0.061 0.000 2.369 36 G HA2 -0.012 3.948 3.960 0.000 0.000 0.307 36 G HA3 -0.012 3.948 3.960 0.000 0.000 0.307 36 G C -2.542 172.337 174.900 -0.035 0.000 1.327 36 G CA -0.667 44.410 45.100 -0.039 0.000 0.963 36 G HN 0.402 8.692 8.290 -0.000 0.000 0.590 37 P HA 0.049 4.469 4.420 -0.000 0.000 0.226 37 P C 1.896 179.188 177.300 -0.013 0.000 1.153 37 P CA 0.501 63.591 63.100 -0.016 0.000 0.777 37 P CB 0.316 32.011 31.700 -0.009 0.000 0.794 38 L N 1.209 122.423 121.223 -0.014 0.000 2.007 38 L HA -0.038 4.302 4.340 0.000 0.000 0.205 38 L C 2.180 179.042 176.870 -0.014 0.000 1.073 38 L CA 2.772 57.607 54.840 -0.009 0.000 0.744 38 L CB -1.700 40.356 42.059 -0.004 0.000 0.898 38 L HN 0.025 8.255 8.230 -0.000 0.000 0.435 39 T N -3.817 110.723 114.554 -0.024 0.000 3.107 39 T HA 0.062 4.413 4.350 0.000 0.000 0.249 39 T C 0.718 175.396 174.700 -0.036 0.000 1.096 39 T CA 0.138 62.222 62.100 -0.027 0.000 1.012 39 T CB -0.271 68.575 68.868 -0.036 0.000 0.977 39 T HN 0.475 8.715 8.240 -0.000 0.000 0.527 40 Q N 0.217 119.992 119.800 -0.041 0.000 2.463 40 Q HA -0.113 4.227 4.340 0.000 0.000 0.299 40 Q C -1.048 174.898 176.000 -0.090 0.000 1.353 40 Q CA 0.004 55.782 55.803 -0.041 0.000 0.828 40 Q CB -1.950 26.783 28.738 -0.008 0.000 1.157 40 Q HN 0.507 8.777 8.270 -0.000 0.000 0.436 41 V N 0.557 120.375 119.914 -0.160 0.000 2.370 41 V HA 0.175 4.295 4.120 0.000 0.000 0.279 41 V C 1.106 177.070 176.094 -0.217 0.000 1.029 41 V CA 0.242 62.347 62.300 -0.324 0.000 0.870 41 V CB 1.661 33.217 31.823 -0.445 0.000 0.984 41 V HN 0.365 8.555 8.190 -0.000 0.000 0.451 42 T N 0.672 115.116 114.554 -0.184 0.000 3.069 42 T HA 0.145 4.496 4.350 0.000 0.000 0.252 42 T C 0.729 175.387 174.700 -0.070 0.000 1.053 42 T CA 0.549 62.599 62.100 -0.084 0.000 0.964 42 T CB -0.233 68.621 68.868 -0.023 0.000 1.005 42 T HN 0.862 9.102 8.240 -0.000 0.000 0.532 43 D N 1.535 121.858 120.400 -0.129 0.000 2.425 43 D HA 0.213 4.853 4.640 0.000 0.000 0.247 43 D C 1.172 177.452 176.300 -0.032 0.000 1.147 43 D CA -0.414 53.563 54.000 -0.038 0.000 0.879 43 D CB 0.276 41.075 40.800 -0.002 0.000 1.179 43 D HN 0.371 8.741 8.370 -0.000 0.000 0.456 44 R N 0.423 120.925 120.500 0.004 0.000 2.153 44 R HA -0.005 4.335 4.340 0.000 0.000 0.218 44 R C 1.987 178.292 176.300 0.009 0.000 1.072 44 R CA 0.863 56.964 56.100 0.002 0.000 0.990 44 R CB 0.191 30.497 30.300 0.010 0.000 0.889 44 R HN 0.485 8.755 8.270 -0.000 0.000 0.452 45 K N 0.176 120.592 120.400 0.026 0.000 2.365 45 K HA -0.004 4.316 4.320 0.000 0.000 0.199 45 K C 0.597 177.215 176.600 0.030 0.000 1.045 45 K CA 0.266 56.573 56.287 0.034 0.000 0.962 45 K CB 0.091 32.624 32.500 0.055 0.000 0.759 45 K HN 0.080 8.330 8.250 -0.000 0.000 0.469 46 C N 1.407 120.714 119.300 0.011 0.000 2.415 46 C HA 0.312 4.772 4.460 0.000 0.000 0.369 46 C C 0.769 175.749 174.990 -0.017 0.000 1.279 46 C CA -0.629 58.384 59.018 -0.008 0.000 1.886 46 C CB 0.252 27.951 27.740 -0.068 0.000 2.468 46 C HN 0.288 8.518 8.230 -0.000 0.000 0.553 47 S N 3.509 119.206 115.700 -0.006 0.000 2.617 47 S HA 0.319 4.789 4.470 0.000 0.000 0.269 47 S C 1.360 175.952 174.600 -0.015 0.000 1.292 47 S CA -0.366 57.830 58.200 -0.007 0.000 1.010 47 S CB 0.616 63.818 63.200 0.002 0.000 0.944 47 S HN 0.891 9.201 8.310 -0.000 0.000 0.536 48 R N 1.275 121.767 120.500 -0.013 0.000 2.092 48 R HA 0.037 4.378 4.340 0.000 0.000 0.231 48 R C -0.155 176.140 176.300 -0.008 0.000 1.119 48 R CA 1.028 57.120 56.100 -0.014 0.000 0.970 48 R CB -0.165 30.128 30.300 -0.011 0.000 0.864 48 R HN 0.482 8.752 8.270 -0.000 0.000 0.440 49 N N 1.010 119.709 118.700 -0.002 0.000 3.091 49 N HA 0.061 4.801 4.740 0.000 0.000 0.255 49 N C 0.217 175.731 175.510 0.006 0.000 1.204 49 N CA -0.009 53.043 53.050 0.002 0.000 0.990 49 N CB 1.371 39.861 38.487 0.004 0.000 1.260 49 N HN 0.095 8.475 8.380 -0.000 0.000 0.502 50 Q N -0.214 119.589 119.800 0.006 0.000 2.036 50 Q HA 0.105 4.445 4.340 0.000 0.000 0.195 50 Q C 0.518 176.529 176.000 0.018 0.000 0.971 50 Q CA 1.030 56.842 55.803 0.013 0.000 0.826 50 Q CB 0.368 29.115 28.738 0.015 0.000 0.896 50 Q HN 0.418 8.688 8.270 -0.000 0.000 0.449 51 V N -1.135 118.790 119.914 0.017 0.000 2.680 51 V HA 0.532 4.652 4.120 0.000 0.000 0.309 51 V C -0.577 175.527 176.094 0.018 0.000 1.052 51 V CA -0.947 61.365 62.300 0.020 0.000 0.908 51 V CB 2.131 33.968 31.823 0.024 0.000 1.001 51 V HN 0.140 8.330 8.190 -0.000 0.000 0.431 52 E N 3.719 123.930 120.200 0.018 0.000 2.113 52 E HA 0.572 4.922 4.350 0.000 0.000 0.273 52 E C -1.438 175.175 176.600 0.021 0.000 0.924 52 E CA -0.659 55.752 56.400 0.019 0.000 0.764 52 E CB 1.530 31.240 29.700 0.016 0.000 1.104 52 E HN 0.803 9.163 8.360 -0.000 0.000 0.406 53 L N 5.433 126.671 121.223 0.025 0.000 2.317 53 L HA 0.545 4.885 4.340 0.000 0.000 0.281 53 L C -0.263 176.626 176.870 0.033 0.000 1.024 53 L CA -1.024 53.833 54.840 0.029 0.000 0.810 53 L CB 1.500 43.579 42.059 0.033 0.000 1.240 53 L HN 0.586 8.816 8.230 -0.000 0.000 0.427 54 I N 2.627 123.217 120.570 0.033 0.000 2.478 54 I HA 0.656 4.826 4.170 0.000 0.000 0.287 54 I C -0.337 175.806 176.117 0.044 0.000 1.042 54 I CA -0.111 61.210 61.300 0.036 0.000 1.067 54 I CB 1.537 39.553 38.000 0.027 0.000 1.233 54 I HN 0.606 8.816 8.210 -0.000 0.000 0.431 55 A N 4.721 127.575 122.820 0.058 0.000 2.304 55 A HA 0.668 4.988 4.320 0.000 0.000 0.301 55 A C -0.949 176.679 177.584 0.073 0.000 1.132 55 A CA -0.315 51.767 52.037 0.076 0.000 0.819 55 A CB 0.618 19.681 19.000 0.105 0.000 1.094 55 A HN 0.715 8.865 8.150 -0.000 0.000 0.492 56 D N 1.974 122.420 120.400 0.076 0.000 2.402 56 D HA 0.447 5.087 4.640 0.000 0.000 0.252 56 D C -2.412 173.937 176.300 0.082 0.000 1.294 56 D CA -1.563 52.476 54.000 0.065 0.000 0.948 56 D CB 1.728 42.547 40.800 0.032 0.000 1.202 56 D HN 0.105 8.475 8.370 -0.000 0.000 0.561 57 P HA 0.116 4.536 4.420 -0.000 0.000 0.245 57 P C 0.920 178.253 177.300 0.056 0.000 1.206 57 P CA 0.504 63.731 63.100 0.211 0.000 0.781 57 P CB 0.339 32.282 31.700 0.406 0.000 0.994 58 E N 0.343 120.562 120.200 0.032 0.000 2.427 58 E HA -0.020 4.330 4.350 0.000 0.000 0.196 58 E C 1.640 178.203 176.600 -0.062 0.000 1.028 58 E CA 1.361 57.758 56.400 -0.005 0.000 0.864 58 E CB -0.877 28.831 29.700 0.014 0.000 0.813 58 E HN 0.416 8.776 8.360 -0.000 0.000 0.514 59 S N -1.921 113.729 115.700 -0.084 0.000 2.744 59 S HA 0.249 4.719 4.470 0.000 0.000 0.265 59 S C 0.830 175.335 174.600 -0.160 0.000 1.065 59 S CA 0.422 58.557 58.200 -0.108 0.000 1.191 59 S CB 0.134 63.297 63.200 -0.062 0.000 1.150 59 S HN 0.422 8.732 8.310 -0.000 0.000 0.646 60 R N 1.480 121.869 120.500 -0.185 0.000 3.423 60 R HA -0.113 4.227 4.340 0.000 0.000 0.271 60 R C -0.596 175.651 176.300 -0.088 0.000 1.093 60 R CA 1.010 56.982 56.100 -0.214 0.000 0.730 60 R CB -2.830 27.185 30.300 -0.476 0.000 1.190 60 R HN 0.767 9.037 8.270 -0.000 0.000 0.437 61 T N -3.690 110.843 114.554 -0.035 0.000 2.916 61 T HA 0.737 5.087 4.350 0.000 0.000 0.292 61 T C -0.147 174.563 174.700 0.016 0.000 1.055 61 T CA -0.911 61.181 62.100 -0.013 0.000 1.009 61 T CB 2.855 71.710 68.868 -0.021 0.000 1.118 61 T HN -0.043 8.197 8.240 -0.000 0.000 0.497 62 V N 1.320 121.244 119.914 0.016 0.000 2.482 62 V HA 0.709 4.829 4.120 0.000 0.000 0.295 62 V C 0.366 176.471 176.094 0.018 0.000 1.026 62 V CA -1.084 61.232 62.300 0.026 0.000 0.856 62 V CB 1.179 33.022 31.823 0.033 0.000 1.001 62 V HN 1.331 9.521 8.190 -0.000 0.000 0.424 63 A N 4.995 127.825 122.820 0.017 0.000 2.409 63 A HA 0.725 5.045 4.320 0.000 0.000 0.262 63 A C -0.330 177.263 177.584 0.016 0.000 1.113 63 A CA -0.214 51.830 52.037 0.012 0.000 0.790 63 A CB 0.588 19.593 19.000 0.008 0.000 1.046 63 A HN 0.803 8.953 8.150 -0.000 0.000 0.496 64 V N 3.169 123.092 119.914 0.015 0.000 2.487 64 V HA 0.470 4.590 4.120 0.000 0.000 0.298 64 V C 0.053 176.157 176.094 0.018 0.000 1.028 64 V CA -0.748 61.563 62.300 0.019 0.000 0.860 64 V CB 1.526 33.364 31.823 0.025 0.000 0.991 64 V HN 0.900 9.090 8.190 -0.000 0.000 0.427 65 K N 3.620 124.031 120.400 0.018 0.000 2.323 65 K HA 0.417 4.737 4.320 0.000 0.000 0.259 65 K C -0.520 176.091 176.600 0.019 0.000 0.947 65 K CA -0.568 55.728 56.287 0.016 0.000 0.819 65 K CB 1.903 34.411 32.500 0.012 0.000 1.109 65 K HN 0.838 9.088 8.250 -0.000 0.000 0.429 66 Q N 4.675 124.488 119.800 0.021 0.000 2.296 66 Q HA 0.114 4.454 4.340 0.000 0.000 0.262 66 Q C -0.056 175.955 176.000 0.018 0.000 0.981 66 Q CA 0.067 55.884 55.803 0.023 0.000 0.905 66 Q CB 0.759 29.514 28.738 0.028 0.000 1.186 66 Q HN 0.745 9.015 8.270 -0.000 0.000 0.399 67 L N 2.971 124.204 121.223 0.017 0.000 2.609 67 L HA 0.360 4.700 4.340 0.000 0.000 0.230 67 L C 1.113 177.991 176.870 0.013 0.000 1.064 67 L CA 0.014 54.862 54.840 0.014 0.000 0.873 67 L CB 0.325 42.391 42.059 0.012 0.000 1.139 67 L HN 0.681 8.911 8.230 -0.000 0.000 0.490 68 G N -0.296 108.514 108.800 0.016 0.000 2.599 68 G HA2 0.337 4.297 3.960 0.000 0.000 0.264 68 G HA3 0.337 4.297 3.960 0.000 0.000 0.264 68 G C 0.906 175.816 174.900 0.016 0.000 1.200 68 G CA -0.342 44.767 45.100 0.015 0.000 0.896 68 G HN -0.141 8.149 8.290 -0.000 0.000 0.536 69 V N 0.496 120.419 119.914 0.015 0.000 2.407 69 V HA -0.040 4.080 4.120 0.000 0.000 0.245 69 V C 1.093 177.198 176.094 0.018 0.000 1.041 69 V CA 0.685 62.994 62.300 0.015 0.000 1.040 69 V CB -0.645 31.186 31.823 0.012 0.000 0.671 69 V HN 0.493 8.683 8.190 -0.000 0.000 0.455 70 N N 1.683 120.396 118.700 0.022 0.000 2.520 70 N HA 0.223 4.963 4.740 0.000 0.000 0.273 70 N C -2.600 172.929 175.510 0.033 0.000 1.155 70 N CA -1.372 51.695 53.050 0.027 0.000 0.967 70 N CB 0.860 39.367 38.487 0.032 0.000 1.092 70 N HN 0.226 8.606 8.380 -0.000 0.000 0.457 71 P HA -0.009 4.411 4.420 -0.000 0.000 0.265 71 P C -0.489 176.841 177.300 0.051 0.000 1.193 71 P CA 0.106 63.227 63.100 0.036 0.000 0.765 71 P CB 0.724 32.440 31.700 0.027 0.000 0.823 72 S N 1.491 117.226 115.700 0.058 0.000 2.482 72 S HA 0.495 4.965 4.470 0.000 0.000 0.303 72 S C -0.633 174.023 174.600 0.093 0.000 1.091 72 S CA -0.394 57.855 58.200 0.082 0.000 1.057 72 S CB 0.591 63.835 63.200 0.073 0.000 1.031 72 S HN 0.339 8.649 8.310 -0.000 0.000 0.485 73 T N 3.573 118.208 114.554 0.135 0.000 2.758 73 T HA 0.387 4.737 4.350 0.000 0.000 0.285 73 T C -0.512 174.305 174.700 0.194 0.000 0.981 73 T CA -0.454 61.735 62.100 0.149 0.000 0.965 73 T CB 1.040 69.975 68.868 0.112 0.000 0.927 73 T HN 0.394 8.634 8.240 -0.000 0.000 0.448 74 V N 4.355 124.358 119.914 0.149 0.000 2.270 74 V HA 0.527 4.647 4.120 0.000 0.000 0.263 74 V C 1.412 177.591 176.094 0.141 0.000 1.066 74 V CA 0.438 62.815 62.300 0.128 0.000 0.857 74 V CB -0.292 31.591 31.823 0.100 0.000 1.099 74 V HN 1.236 9.426 8.190 -0.000 0.000 0.476 75 G N 4.812 113.695 108.800 0.140 0.000 5.059 75 G HA2 -0.312 3.648 3.960 0.000 0.000 0.336 75 G HA3 -0.312 3.648 3.960 0.000 0.000 0.336 75 G C 0.844 175.797 174.900 0.089 0.000 1.364 75 G CA 0.841 46.009 45.100 0.113 0.000 1.020 75 G HN 0.594 8.884 8.290 -0.000 0.000 0.807 76 V N 0.932 120.842 119.914 -0.006 0.000 3.090 76 V HA 0.294 4.414 4.120 0.000 0.000 0.237 76 V C 0.806 176.765 176.094 -0.225 0.000 1.209 76 V CA 1.263 63.458 62.300 -0.174 0.000 1.209 76 V CB 0.206 31.826 31.823 -0.338 0.000 0.971 76 V HN 0.613 8.803 8.190 -0.000 0.000 0.477 77 H N 1.239 120.325 119.070 0.027 0.000 2.668 77 H HA 0.379 4.935 4.556 0.000 0.000 0.303 77 H C 0.030 175.373 175.328 0.025 0.000 1.074 77 H CA -0.117 55.942 56.048 0.018 0.000 1.406 77 H CB 0.496 30.267 29.762 0.015 0.000 1.442 77 H HN 0.285 8.565 8.280 -0.000 0.000 0.482 78 E N 3.857 124.119 120.200 0.103 0.000 2.289 78 E HA 0.169 4.519 4.350 0.000 0.000 0.278 78 E C -0.542 176.104 176.600 0.076 0.000 1.032 78 E CA -0.462 55.981 56.400 0.071 0.000 0.854 78 E CB 0.675 30.393 29.700 0.030 0.000 1.046 78 E HN 0.494 8.854 8.360 -0.000 0.000 0.409 79 L N 2.637 123.899 121.223 0.065 0.000 2.399 79 L HA 0.459 4.799 4.340 0.000 0.000 0.265 79 L C 0.608 177.499 176.870 0.036 0.000 1.089 79 L CA -0.598 54.272 54.840 0.050 0.000 0.802 79 L CB 1.059 43.146 42.059 0.047 0.000 1.180 79 L HN 0.502 8.732 8.230 -0.000 0.000 0.454 80 K N 1.290 121.706 120.400 0.027 0.000 2.095 80 K HA 0.504 4.824 4.320 0.000 0.000 0.252 80 K C -2.592 174.019 176.600 0.019 0.000 0.977 80 K CA -1.792 54.507 56.287 0.020 0.000 0.900 80 K CB -0.027 32.482 32.500 0.015 0.000 1.060 80 K HN 0.373 8.623 8.250 -0.000 0.000 0.449 81 P HA 0.177 4.597 4.420 -0.000 0.000 0.263 81 P C 0.737 178.044 177.300 0.012 0.000 1.345 81 P CA 1.483 64.592 63.100 0.015 0.000 1.119 81 P CB 0.104 31.812 31.700 0.014 0.000 1.363 82 G N 0.403 109.211 108.800 0.012 0.000 2.797 82 G HA2 -0.134 3.826 3.960 0.000 0.000 0.195 82 G HA3 -0.134 3.826 3.960 0.000 0.000 0.195 82 G C 0.314 175.218 174.900 0.007 0.000 1.026 82 G CA -0.133 44.972 45.100 0.009 0.000 0.759 82 G HN 0.644 8.934 8.290 -0.000 0.000 0.475 83 L N 0.509 121.737 121.223 0.008 0.000 2.472 83 L HA 0.893 5.233 4.340 0.000 0.000 0.260 83 L C 0.839 177.711 176.870 0.004 0.000 1.209 83 L CA 0.452 55.294 54.840 0.004 0.000 0.817 83 L CB 0.977 43.039 42.059 0.005 0.000 1.106 83 L HN 1.150 9.380 8.230 -0.000 0.000 0.479 84 S N -0.858 114.839 115.700 -0.005 0.000 2.548 84 S HA 0.868 5.338 4.470 0.000 0.000 0.276 84 S C -0.205 174.381 174.600 -0.023 0.000 1.129 84 S CA 0.150 58.346 58.200 -0.006 0.000 0.931 84 S CB 1.280 64.477 63.200 -0.006 0.000 1.068 84 S HN 1.943 10.253 8.310 -0.000 0.000 0.480 85 G N 1.328 110.122 108.800 -0.010 0.000 2.733 85 G HA2 0.728 4.688 3.960 0.000 0.000 0.288 85 G HA3 0.728 4.688 3.960 0.000 0.000 0.288 85 G C -1.021 173.879 174.900 0.001 0.000 1.373 85 G CA -0.493 44.593 45.100 -0.024 0.000 0.895 85 G HN 1.155 9.445 8.290 -0.000 0.000 0.479 86 S N -0.903 114.799 115.700 0.005 0.000 2.542 86 S HA 0.737 5.207 4.470 0.000 0.000 0.293 86 S C -0.836 173.779 174.600 0.026 0.000 1.089 86 S CA -0.736 57.471 58.200 0.012 0.000 0.961 86 S CB 1.663 64.862 63.200 -0.001 0.000 1.062 86 S HN 0.541 8.851 8.310 -0.000 0.000 0.483 87 L N 3.374 124.606 121.223 0.016 0.000 2.275 87 L HA 0.526 4.866 4.340 0.000 0.000 0.288 87 L C 0.799 177.666 176.870 -0.006 0.000 1.046 87 L CA -0.440 54.404 54.840 0.007 0.000 0.805 87 L CB 1.682 43.737 42.059 -0.007 0.000 1.193 87 L HN 0.979 9.209 8.230 -0.000 0.000 0.426 88 S N 3.298 118.992 115.700 -0.010 0.000 2.719 88 S HA 0.583 5.053 4.470 0.000 0.000 0.285 88 S C -0.078 174.498 174.600 -0.040 0.000 1.137 88 S CA -0.962 57.222 58.200 -0.027 0.000 1.012 88 S CB 0.806 63.991 63.200 -0.025 0.000 1.134 88 S HN 0.429 8.739 8.310 -0.000 0.000 0.544 89 L N 1.364 122.554 121.223 -0.054 0.000 2.410 89 L HA 0.445 4.785 4.340 0.000 0.000 0.273 89 L C 1.525 178.363 176.870 -0.054 0.000 1.144 89 L CA 0.857 55.662 54.840 -0.058 0.000 0.863 89 L CB 0.071 42.089 42.059 -0.067 0.000 1.140 89 L HN 1.218 9.448 8.230 -0.000 0.000 0.463 90 G N 2.022 110.781 108.800 -0.069 0.000 2.213 90 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 90 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 90 G C 0.039 174.903 174.900 -0.061 0.000 0.991 90 G CA -0.322 44.739 45.100 -0.065 0.000 0.629 90 G HN 0.598 8.888 8.290 -0.000 0.000 0.517 91 D N 0.180 120.546 120.400 -0.057 0.000 2.362 91 D HA 0.488 5.128 4.640 0.000 0.000 0.242 91 D C 0.461 176.710 176.300 -0.085 0.000 1.132 91 D CA 0.143 54.116 54.000 -0.045 0.000 0.907 91 D CB 1.713 42.501 40.800 -0.021 0.000 1.195 91 D HN 0.246 8.616 8.370 -0.000 0.000 0.429 92 V N 2.511 122.370 119.914 -0.092 0.000 2.384 92 V HA 0.238 4.358 4.120 0.000 0.000 0.287 92 V C -0.265 175.656 176.094 -0.288 0.000 1.020 92 V CA -0.968 61.191 62.300 -0.236 0.000 0.850 92 V CB 1.453 33.086 31.823 -0.316 0.000 0.987 92 V HN 0.320 8.510 8.190 -0.000 0.000 0.436 93 L N 6.238 127.288 121.223 -0.288 0.000 2.290 93 L HA 0.509 4.849 4.340 0.000 0.000 0.284 93 L C -1.050 175.634 176.870 -0.311 0.000 1.078 93 L CA 0.217 54.948 54.840 -0.183 0.000 0.815 93 L CB 0.464 42.472 42.059 -0.085 0.000 1.162 93 L HN 0.553 8.783 8.230 -0.000 0.000 0.435 94 Y N 5.760 126.076 120.300 0.027 0.000 2.342 94 Y HA 0.308 4.858 4.550 -0.000 0.000 0.338 94 Y C 0.918 176.854 175.900 0.059 0.000 0.965 94 Y CA -0.536 57.589 58.100 0.041 0.000 1.159 94 Y CB 1.320 39.795 38.460 0.024 0.000 1.157 94 Y HN 0.595 8.875 8.280 -0.000 0.000 0.486 95 L N 2.149 123.492 121.223 0.200 0.000 2.056 95 L HA -0.121 4.220 4.340 0.000 0.000 0.207 95 L C 0.828 177.788 176.870 0.151 0.000 1.078 95 L CA 0.962 55.889 54.840 0.145 0.000 0.749 95 L CB -0.312 41.816 42.059 0.115 0.000 0.901 95 L HN 0.475 8.705 8.230 -0.000 0.000 0.433 96 V N -2.710 117.330 119.914 0.210 0.000 6.976 96 V HA 0.158 4.278 4.120 0.000 0.000 0.265 96 V C 0.140 176.309 176.094 0.125 0.000 1.690 96 V CA -0.763 61.634 62.300 0.162 0.000 0.585 96 V CB -0.030 31.912 31.823 0.199 0.000 1.621 96 V HN 0.121 8.311 8.190 -0.000 0.000 0.353 97 N N 1.610 120.366 118.700 0.093 0.000 3.298 97 N HA 0.290 5.030 4.740 0.000 0.000 0.292 97 N C 0.948 176.440 175.510 -0.030 0.000 1.271 97 N CA 0.942 54.008 53.050 0.026 0.000 1.184 97 N CB 0.359 38.856 38.487 0.017 0.000 1.452 97 N HN 1.091 9.471 8.380 -0.000 0.000 0.534 98 G N 0.374 109.139 108.800 -0.059 0.000 2.160 98 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 98 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 98 G C -0.095 174.746 174.900 -0.098 0.000 1.008 98 G CA 0.167 45.107 45.100 -0.267 0.000 0.724 98 G HN 0.416 8.706 8.290 -0.000 0.000 0.514 99 L N -1.978 119.288 121.223 0.072 0.000 2.309 99 L HA 0.699 5.039 4.340 0.000 0.000 0.261 99 L C 0.481 177.417 176.870 0.109 0.000 1.021 99 L CA -1.776 53.032 54.840 -0.053 0.000 0.823 99 L CB 1.279 43.123 42.059 -0.358 0.000 1.366 99 L HN 0.267 8.497 8.230 -0.000 0.000 0.423 100 Y N -0.664 119.708 120.300 0.121 0.000 2.903 100 Y HA -0.164 4.386 4.550 -0.000 0.000 0.119 100 Y C -2.386 173.519 175.900 0.009 0.000 1.882 100 Y CA -0.940 57.195 58.100 0.058 0.000 1.019 100 Y CB -1.805 36.679 38.460 0.040 0.000 1.646 100 Y HN 0.303 8.583 8.280 -0.000 0.000 0.329 101 P HA 0.547 4.967 4.420 -0.000 0.000 0.282 101 P C -0.436 176.774 177.300 -0.149 0.000 1.249 101 P CA -0.405 62.572 63.100 -0.206 0.000 0.806 101 P CB 1.443 33.009 31.700 -0.223 0.000 0.984 102 L N 1.686 122.774 121.223 -0.225 0.000 2.441 102 L HA 0.374 4.714 4.340 0.000 0.000 0.270 102 L C -0.352 176.399 176.870 -0.198 0.000 0.973 102 L CA -0.306 54.440 54.840 -0.156 0.000 0.842 102 L CB 2.108 44.109 42.059 -0.098 0.000 1.239 102 L HN 0.255 8.485 8.230 -0.000 0.000 0.406 103 T N 3.392 117.828 114.554 -0.196 0.000 2.767 103 T HA 0.384 4.734 4.350 0.000 0.000 0.288 103 T C -0.283 174.257 174.700 -0.266 0.000 0.963 103 T CA -0.456 61.516 62.100 -0.214 0.000 1.019 103 T CB 1.726 70.475 68.868 -0.198 0.000 0.923 103 T HN 0.190 8.430 8.240 -0.000 0.000 0.468 104 L N 4.812 125.906 121.223 -0.215 0.000 2.361 104 L HA 0.368 4.708 4.340 0.000 0.000 0.278 104 L C 0.309 177.004 176.870 -0.292 0.000 1.113 104 L CA 0.465 55.173 54.840 -0.220 0.000 0.849 104 L CB -0.139 41.854 42.059 -0.110 0.000 1.155 104 L HN 0.485 8.715 8.230 -0.000 0.000 0.452 105 R N 3.984 124.184 120.500 -0.501 0.000 3.029 105 R HA 0.486 4.826 4.340 0.000 0.000 0.239 105 R C -1.451 174.756 176.300 -0.155 0.000 1.351 105 R CA -0.632 55.142 56.100 -0.542 0.000 1.052 105 R CB 1.610 31.137 30.300 -1.288 0.000 1.354 105 R HN 0.780 9.050 8.270 -0.000 0.000 0.499 106 W N 1.444 122.666 121.300 -0.131 0.000 2.934 106 W HA 0.248 4.908 4.660 0.000 0.000 0.333 106 W C -1.305 175.409 176.519 0.324 0.000 1.035 106 W CA -0.267 57.155 57.345 0.128 0.000 1.256 106 W CB 1.357 30.852 29.460 0.058 0.000 1.306 106 W HN 0.584 8.764 8.180 -0.000 0.000 0.430 107 E N 3.788 123.960 120.200 -0.047 0.000 2.146 107 E HA 0.087 4.437 4.350 0.000 0.000 0.282 107 E C -0.537 175.800 176.600 -0.439 0.000 0.989 107 E CA -0.267 56.088 56.400 -0.075 0.000 0.799 107 E CB 1.268 30.953 29.700 -0.025 0.000 1.088 107 E HN 0.377 8.737 8.360 -0.000 0.000 0.397 108 E N 4.273 124.356 120.200 -0.196 0.000 2.290 108 E HA 0.053 4.403 4.350 0.000 0.000 0.277 108 E C -0.102 176.434 176.600 -0.106 0.000 1.035 108 E CA 0.263 56.594 56.400 -0.115 0.000 0.873 108 E CB 0.724 30.457 29.700 0.055 0.000 1.029 108 E HN 0.636 8.996 8.360 -0.000 0.000 0.419 109 L N 3.313 124.470 121.223 -0.110 0.000 2.537 109 L HA 0.328 4.668 4.340 0.000 0.000 0.224 109 L C 1.289 178.136 176.870 -0.039 0.000 1.065 109 L CA 0.351 55.136 54.840 -0.091 0.000 0.860 109 L CB -0.935 41.050 42.059 -0.122 0.000 1.086 109 L HN 0.858 9.088 8.230 -0.000 0.000 0.482 110 S N 0.000 115.697 115.700 -0.005 0.000 2.498 110 S HA 0.000 4.470 4.470 0.000 0.000 0.327 110 S CA 0.000 58.209 58.200 0.015 0.000 1.107 110 S CB 0.000 63.211 63.200 0.018 0.000 0.593 110 S HN 0.000 8.310 8.310 -0.000 0.000 0.517