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 1b3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASVQIKMGTD KYAPLYEPKA LSISAGDTVE FVMNKVGPHN VIFDKVPAGE DATA SEQUENCE SAPALSNTKL AIAPGSFYSV TLGTPGTYSF YCTPHRGAGM VGTITVE 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 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 S N 0.681 116.363 115.700 -0.030 0.000 2.544 2 S HA -0.067 4.504 4.470 -0.039 -0.125 0.290 2 S C 0.050 174.619 174.600 -0.051 0.000 1.276 2 S CA 0.504 58.682 58.200 -0.036 0.000 1.075 2 S CB -0.030 63.155 63.200 -0.025 0.000 0.849 2 S HN -0.073 8.223 8.310 -0.023 0.000 0.494 3 V N 3.038 122.907 119.914 -0.075 0.000 3.181 3 V HA 0.682 4.752 4.120 -0.083 0.000 0.314 3 V C -1.856 174.149 176.094 -0.149 0.000 1.173 3 V CA -2.613 59.625 62.300 -0.104 0.000 1.052 3 V CB 2.979 34.733 31.823 -0.113 0.000 1.123 3 V HN 0.180 8.323 8.190 -0.079 0.000 0.454 4 Q N -2.752 116.935 119.800 -0.189 0.000 2.416 4 Q HA 0.282 4.571 4.340 -0.312 -0.135 0.281 4 Q C -1.821 173.966 176.000 -0.354 0.000 1.067 4 Q CA -1.682 53.966 55.803 -0.257 0.000 0.809 4 Q CB 3.407 32.057 28.738 -0.148 0.000 1.418 4 Q HN 0.000 8.172 8.270 -0.164 0.000 0.411 5 I N 2.065 122.297 120.570 -0.563 0.000 2.382 5 I HA 0.203 4.299 4.170 -0.326 -0.121 0.285 5 I C -1.176 174.819 176.117 -0.203 0.000 1.007 5 I CA -1.886 59.098 61.300 -0.527 0.000 1.142 5 I CB 1.064 38.343 38.000 -1.202 0.000 1.289 5 I HN 0.902 8.576 8.210 -0.657 0.141 0.453 6 K N 8.092 128.447 120.400 -0.075 0.000 2.201 6 K HA 0.431 4.917 4.320 -0.051 -0.197 0.278 6 K C -1.043 175.553 176.600 -0.005 0.000 1.027 6 K CA -0.950 55.313 56.287 -0.041 0.000 0.909 6 K CB 2.354 34.822 32.500 -0.053 0.000 1.062 6 K HN 1.263 9.364 8.250 -0.066 0.110 0.465 7 M N 4.520 124.042 119.600 -0.130 0.000 2.103 7 M HA 0.094 4.447 4.480 -0.213 0.000 0.350 7 M C -0.665 175.376 176.300 -0.431 0.000 1.100 7 M CA -0.654 54.436 55.300 -0.350 0.000 1.042 7 M CB 0.146 32.342 32.600 -0.674 0.000 1.368 7 M HN 0.411 8.610 8.290 -0.152 0.000 0.404 8 G N 4.813 113.473 108.800 -0.233 0.000 2.697 8 G HA2 -0.154 3.952 3.960 -0.152 0.000 0.684 8 G HA3 -0.154 3.698 3.960 -0.180 0.000 0.684 8 G C -1.579 173.252 174.900 -0.116 0.000 1.274 8 G CA -0.524 44.475 45.100 -0.169 0.000 0.806 8 G HN 0.741 8.841 8.290 -0.168 0.090 0.644 9 T N -2.914 111.586 114.554 -0.090 0.000 2.952 9 T HA 0.250 4.567 4.350 -0.055 0.000 0.286 9 T C -0.301 174.364 174.700 -0.059 0.000 1.024 9 T CA -2.318 59.748 62.100 -0.057 0.000 1.029 9 T CB 3.059 71.909 68.868 -0.030 0.000 1.094 9 T HN 0.477 8.544 8.240 -0.089 0.119 0.515 10 D N -0.178 120.200 120.400 -0.036 0.000 2.311 10 D HA -0.242 4.365 4.640 -0.055 0.000 0.212 10 D C -0.349 175.969 176.300 0.031 0.000 0.972 10 D CA 1.850 55.837 54.000 -0.021 0.000 0.887 10 D CB -0.125 40.672 40.800 -0.005 0.000 0.915 10 D HN 0.248 8.601 8.370 -0.028 0.000 0.497 11 K N -1.850 118.573 120.400 0.038 0.000 2.862 11 K HA -0.043 4.345 4.320 0.113 0.000 0.229 11 K C -1.052 175.642 176.600 0.158 0.000 1.107 11 K CA -0.685 55.655 56.287 0.088 0.000 1.222 11 K CB -1.159 31.371 32.500 0.049 0.000 1.067 11 K HN -0.260 7.943 8.250 0.012 0.054 0.464 12 Y N -4.914 115.376 120.300 -0.017 0.000 3.662 12 Y HA -0.391 4.149 4.550 -0.016 0.000 0.213 12 Y C -0.521 175.358 175.900 -0.035 0.000 1.133 12 Y CA 0.901 58.990 58.100 -0.019 0.000 1.463 12 Y CB -2.272 36.182 38.460 -0.010 0.000 1.423 12 Y HN -0.158 8.070 8.280 0.085 0.102 0.616 13 A N -0.625 122.222 122.820 0.044 0.000 2.249 13 A HA 0.400 4.730 4.320 0.016 0.000 0.314 13 A C -2.725 174.811 177.584 -0.080 0.000 1.290 13 A CA -2.744 49.292 52.037 -0.002 0.000 0.893 13 A CB 0.993 19.996 19.000 0.005 0.000 1.165 13 A HN -0.481 7.647 8.150 0.018 0.032 0.530 14 P HA 0.082 4.353 4.420 -0.249 0.000 0.273 14 P C -2.088 175.088 177.300 -0.207 0.000 1.428 14 P CA -0.109 62.809 63.100 -0.304 0.000 0.995 14 P CB -1.527 29.697 31.700 -0.792 0.000 1.286 15 L N -1.833 119.293 121.223 -0.162 0.000 2.518 15 L HA 0.412 4.669 4.340 -0.138 0.000 0.257 15 L C -1.904 174.911 176.870 -0.093 0.000 0.980 15 L CA -1.768 53.004 54.840 -0.113 0.000 0.837 15 L CB 2.955 44.990 42.059 -0.039 0.000 1.410 15 L HN -0.759 7.446 8.230 -0.154 -0.067 0.410 16 Y N 0.829 121.143 120.300 0.023 0.000 2.402 16 Y HA 0.300 5.032 4.550 0.050 -0.151 0.333 16 Y C -0.303 175.611 175.900 0.023 0.000 1.076 16 Y CA 0.585 58.719 58.100 0.057 0.000 1.299 16 Y CB 0.245 38.780 38.460 0.125 0.000 1.197 16 Y HN 0.548 8.886 8.280 0.097 0.000 0.517 17 E N 3.211 123.522 120.200 0.184 0.000 2.256 17 E HA 0.509 5.028 4.350 0.082 -0.119 0.268 17 E C -2.378 174.240 176.600 0.030 0.000 0.877 17 E CA -4.290 52.156 56.400 0.077 0.000 0.757 17 E CB 3.955 33.668 29.700 0.023 0.000 1.183 17 E HN 1.182 9.539 8.360 0.188 0.116 0.418 18 P HA 0.230 4.666 4.420 0.027 0.000 0.279 18 P C -0.649 176.690 177.300 0.066 0.000 1.239 18 P CA -0.300 62.816 63.100 0.026 0.000 0.789 18 P CB 1.440 33.142 31.700 0.004 0.000 0.933 19 K N 0.319 120.757 120.400 0.063 0.000 2.107 19 K HA -0.432 4.114 4.320 0.097 -0.168 0.211 19 K C 0.068 176.703 176.600 0.058 0.000 1.049 19 K CA 2.962 59.288 56.287 0.065 0.000 0.927 19 K CB 0.316 32.837 32.500 0.037 0.000 0.714 19 K HN 0.225 8.502 8.250 0.046 0.000 0.452 20 A N -5.495 117.356 122.820 0.051 0.000 2.374 20 A HA 0.069 4.435 4.320 0.078 0.000 0.317 20 A C -1.702 175.910 177.584 0.048 0.000 1.094 20 A CA -1.318 50.753 52.037 0.056 0.000 0.765 20 A CB 1.701 20.725 19.000 0.039 0.000 1.268 20 A HN -0.564 7.604 8.150 0.039 0.005 0.438 21 L N 2.007 123.265 121.223 0.058 0.000 2.445 21 L HA 0.438 4.777 4.340 -0.001 0.000 0.262 21 L C -2.206 174.678 176.870 0.023 0.000 0.974 21 L CA -0.750 54.100 54.840 0.016 0.000 0.822 21 L CB 3.484 45.526 42.059 -0.028 0.000 1.339 21 L HN 0.016 8.300 8.230 0.090 0.000 0.409 22 S N 4.506 120.207 115.700 0.001 0.000 2.536 22 S HA 0.309 4.967 4.470 0.024 -0.174 0.287 22 S C -1.492 173.100 174.600 -0.014 0.000 1.101 22 S CA -1.469 56.735 58.200 0.008 0.000 0.950 22 S CB 1.209 64.418 63.200 0.015 0.000 1.056 22 S HN 0.034 8.336 8.310 -0.013 0.000 0.481 23 I N -0.241 120.322 120.570 -0.012 0.000 3.434 23 I HA 0.522 4.678 4.170 -0.023 0.000 0.317 23 I C -2.828 173.281 176.117 -0.013 0.000 1.230 23 I CA -1.413 59.872 61.300 -0.025 0.000 0.918 23 I CB 3.384 41.352 38.000 -0.053 0.000 1.337 23 I HN 0.914 9.006 8.210 0.003 0.119 0.482 24 S N -1.471 114.219 115.700 -0.017 0.000 2.600 24 S HA 0.294 4.746 4.470 0.005 0.020 0.300 24 S C -0.763 173.830 174.600 -0.013 0.000 1.087 24 S CA -1.669 56.528 58.200 -0.006 0.000 0.965 24 S CB 3.017 66.215 63.200 -0.004 0.000 1.089 24 S HN -0.046 8.620 8.310 -0.025 -0.371 0.496 25 A N 1.166 123.986 122.820 0.000 0.000 2.513 25 A HA -0.337 4.029 4.320 -0.007 -0.050 0.274 25 A C 0.255 177.834 177.584 -0.008 0.000 1.115 25 A CA 1.559 53.596 52.037 -0.000 0.000 0.792 25 A CB -1.704 17.305 19.000 0.015 0.000 1.053 25 A HN 0.674 8.830 8.150 0.010 0.000 0.515 26 G N 4.676 113.465 108.800 -0.019 0.000 2.260 26 G HA2 -0.244 3.738 3.960 -0.017 0.000 0.179 26 G HA3 -0.244 3.708 3.960 -0.012 0.000 0.179 26 G C -0.890 173.997 174.900 -0.022 0.000 1.002 26 G CA -0.417 44.672 45.100 -0.017 0.000 0.677 26 G HN 0.114 8.385 8.290 -0.030 0.000 0.486 27 D N 1.494 121.876 120.400 -0.031 0.000 2.411 27 D HA 0.265 4.889 4.640 -0.026 0.000 0.251 27 D C -1.251 175.025 176.300 -0.040 0.000 1.201 27 D CA 0.504 54.483 54.000 -0.034 0.000 0.996 27 D CB 1.241 42.017 40.800 -0.041 0.000 1.101 27 D HN 0.078 8.328 8.370 -0.035 0.098 0.504 28 T N -0.484 114.049 114.554 -0.036 0.000 2.908 28 T HA 0.333 4.784 4.350 -0.022 -0.114 0.290 28 T C -1.364 173.309 174.700 -0.045 0.000 1.034 28 T CA -0.729 61.356 62.100 -0.025 0.000 1.010 28 T CB 2.522 71.388 68.868 -0.003 0.000 1.068 28 T HN -0.187 8.031 8.240 -0.036 0.000 0.481 29 V N 2.597 122.498 119.914 -0.020 0.000 2.398 29 V HA 0.265 4.401 4.120 -0.168 -0.117 0.282 29 V C -1.295 174.769 176.094 -0.050 0.000 1.014 29 V CA -1.631 60.607 62.300 -0.103 0.000 0.838 29 V CB 0.344 32.092 31.823 -0.125 0.000 1.018 29 V HN 0.624 8.837 8.190 0.038 0.000 0.432 30 E N 7.753 127.870 120.200 -0.139 0.000 2.369 30 E HA 0.090 4.560 4.350 0.200 0.000 0.255 30 E C -1.437 174.980 176.600 -0.305 0.000 1.172 30 E CA -0.535 55.849 56.400 -0.026 0.000 0.932 30 E CB 2.541 32.227 29.700 -0.022 0.000 1.040 30 E HN 0.676 8.821 8.360 -0.166 0.115 0.454 31 F N -1.471 118.423 119.950 -0.094 0.000 2.607 31 F HA 0.406 5.043 4.527 -0.137 -0.192 0.322 31 F C -1.586 174.171 175.800 -0.071 0.000 1.176 31 F CA -0.610 57.295 58.000 -0.159 0.000 0.977 31 F CB 3.678 42.466 39.000 -0.353 0.000 1.242 31 F HN -0.172 8.251 8.300 0.204 0.000 0.465 32 V N 0.706 120.668 119.914 0.080 0.000 3.001 32 V HA 0.441 4.663 4.120 0.171 0.000 0.314 32 V C -1.943 174.201 176.094 0.084 0.000 1.099 32 V CA -2.570 59.789 62.300 0.099 0.000 0.989 32 V CB 4.926 36.762 31.823 0.022 0.000 1.040 32 V HN 1.115 9.190 8.190 -0.003 0.113 0.434 33 M N 4.491 124.153 119.600 0.103 0.000 2.080 33 M HA 0.036 4.440 4.480 -0.127 0.000 0.350 33 M C -1.468 174.793 176.300 -0.066 0.000 1.173 33 M CA 0.018 55.321 55.300 0.005 0.000 1.052 33 M CB 0.756 33.434 32.600 0.131 0.000 1.577 33 M HN 0.235 8.589 8.290 0.107 0.000 0.455 34 N N 5.022 123.631 118.700 -0.152 0.000 2.124 34 N HA 0.000 4.688 4.740 -0.087 0.000 0.189 34 N C -0.277 175.167 175.510 -0.110 0.000 1.050 34 N CA 1.957 54.935 53.050 -0.120 0.000 0.848 34 N CB 1.269 39.672 38.487 -0.139 0.000 1.027 34 N HN 0.321 8.427 8.380 -0.266 0.115 0.435 35 K N -5.191 115.143 120.400 -0.109 0.000 2.597 35 K HA 0.155 4.452 4.320 -0.038 0.000 0.278 35 K C -1.729 174.913 176.600 0.070 0.000 0.984 35 K CA -0.455 55.780 56.287 -0.087 0.000 0.775 35 K CB 0.777 33.103 32.500 -0.289 0.000 1.465 35 K HN -0.457 7.708 8.250 -0.141 0.000 0.351 36 V N -1.038 118.857 119.914 -0.031 0.000 5.691 36 V HA -0.366 3.790 4.120 0.060 0.000 0.288 36 V C -2.057 174.126 176.094 0.149 0.000 0.615 36 V CA 0.947 63.270 62.300 0.038 0.000 0.619 36 V CB -0.604 31.177 31.823 -0.070 0.000 0.296 36 V HN 0.391 8.482 8.190 -0.164 0.000 0.834 37 G N 1.393 110.300 108.800 0.180 0.000 2.532 37 G HA2 0.369 4.074 3.960 -0.424 0.000 0.291 37 G HA3 0.369 4.479 3.960 0.250 0.000 0.291 37 G C -1.712 173.187 174.900 -0.001 0.000 1.349 37 G CA -1.355 43.791 45.100 0.075 0.000 1.038 37 G HN -0.332 8.045 8.290 0.146 0.000 0.518 38 P HA 0.035 4.561 4.420 0.176 0.000 0.302 38 P C -1.321 175.906 177.300 -0.122 0.000 1.301 38 P CA -0.344 62.785 63.100 0.048 0.000 0.745 38 P CB 1.996 33.735 31.700 0.065 0.000 1.331 39 H N -5.344 113.904 119.070 0.297 0.000 3.038 39 H HA 0.405 5.050 4.556 0.149 0.000 0.289 39 H C -1.470 174.015 175.328 0.261 0.000 1.510 39 H CA -0.818 55.381 56.048 0.251 0.000 1.227 39 H CB 4.466 34.355 29.762 0.212 0.000 1.880 39 H HN 0.070 8.659 8.280 0.515 0.000 0.594 40 N N -3.730 115.000 118.700 0.049 0.000 4.173 40 N HA 0.020 4.582 4.740 -0.298 0.000 0.218 40 N C -2.172 173.199 175.510 -0.233 0.000 1.312 40 N CA 0.143 53.119 53.050 -0.123 0.000 0.834 40 N CB 0.740 39.284 38.487 0.095 0.000 1.467 40 N HN 0.086 8.485 8.380 0.032 0.000 0.468 41 V N -0.378 119.373 119.914 -0.271 0.000 2.333 41 V HA 0.143 4.020 4.120 -0.405 0.000 0.274 41 V C -1.002 174.936 176.094 -0.260 0.000 1.028 41 V CA -0.542 61.524 62.300 -0.390 0.000 0.851 41 V CB 0.577 32.059 31.823 -0.568 0.000 1.000 41 V HN -0.098 8.005 8.190 -0.144 0.000 0.456 42 I N 6.340 126.693 120.570 -0.362 0.000 2.782 42 I HA 0.223 4.285 4.170 -0.181 0.000 0.279 42 I C -1.053 174.633 176.117 -0.718 0.000 1.247 42 I CA -1.730 59.307 61.300 -0.438 0.000 1.062 42 I CB -0.859 36.890 38.000 -0.418 0.000 1.421 42 I HN -0.330 7.663 8.210 -0.361 0.000 0.558 43 F N 4.703 124.478 119.950 -0.291 0.000 2.668 43 F HA -0.485 4.063 4.527 0.035 0.000 0.338 43 F C -0.027 175.714 175.800 -0.098 0.000 1.194 43 F CA 2.820 60.755 58.000 -0.109 0.000 1.385 43 F CB 0.314 39.308 39.000 -0.010 0.000 1.088 43 F HN -0.419 7.931 8.300 0.085 0.000 0.624 44 D N 0.171 120.766 120.400 0.324 0.000 2.414 44 D HA 0.048 5.043 4.640 0.591 0.000 0.237 44 D C -0.263 176.192 176.300 0.259 0.000 0.975 44 D CA 1.394 55.628 54.000 0.389 0.000 0.917 44 D CB 2.422 43.440 40.800 0.363 0.000 1.061 44 D HN 0.684 9.171 8.370 0.407 0.127 0.480 45 K N -4.064 116.462 120.400 0.211 0.000 2.841 45 K HA 0.064 4.429 4.320 0.075 0.000 0.298 45 K C -2.957 173.651 176.600 0.015 0.000 1.137 45 K CA -0.125 56.219 56.287 0.095 0.000 0.937 45 K CB 2.188 34.732 32.500 0.073 0.000 1.377 45 K HN -0.588 7.820 8.250 0.264 0.000 0.390 46 V N -0.778 119.076 119.914 -0.101 0.000 3.001 46 V HA 0.532 4.469 4.120 -0.305 0.000 0.314 46 V C -1.699 174.250 176.094 -0.241 0.000 1.099 46 V CA -4.513 57.602 62.300 -0.307 0.000 0.989 46 V CB 0.729 32.176 31.823 -0.626 0.000 1.040 46 V HN 0.115 8.253 8.190 -0.087 0.000 0.434 47 P HA 0.056 4.407 4.420 -0.115 0.000 0.276 47 P C -0.889 176.327 177.300 -0.140 0.000 1.252 47 P CA -0.995 62.007 63.100 -0.162 0.000 0.802 47 P CB 0.322 31.941 31.700 -0.134 0.000 1.035 48 A N 0.428 123.199 122.820 -0.081 0.000 2.603 48 A HA -0.216 4.071 4.320 -0.054 0.000 0.235 48 A C 0.693 178.248 177.584 -0.049 0.000 1.035 48 A CA 1.834 53.838 52.037 -0.055 0.000 0.755 48 A CB 0.219 19.198 19.000 -0.034 0.000 0.954 48 A HN 0.058 8.169 8.150 -0.065 0.000 0.511 49 G N 3.569 112.350 108.800 -0.032 0.000 3.435 49 G HA2 -0.176 3.785 3.960 0.002 0.000 0.197 49 G HA3 -0.176 3.791 3.960 0.011 0.000 0.197 49 G C -0.687 174.220 174.900 0.010 0.000 1.497 49 G CA -0.229 44.869 45.100 -0.003 0.000 1.043 49 G HN 0.154 8.424 8.290 -0.033 0.000 0.466 50 E N 1.858 122.061 120.200 0.006 0.000 2.469 50 E HA 0.260 4.624 4.350 0.023 0.000 0.246 50 E C -1.375 175.198 176.600 -0.045 0.000 0.969 50 E CA -1.224 55.193 56.400 0.028 0.000 0.881 50 E CB 3.062 32.895 29.700 0.222 0.000 1.320 50 E HN -0.379 7.954 8.360 -0.045 0.000 0.421 51 S N 0.157 115.811 115.700 -0.076 0.000 2.158 51 S HA 0.247 4.664 4.470 -0.089 0.000 0.160 51 S C -0.577 173.904 174.600 -0.198 0.000 1.693 51 S CA -1.226 56.908 58.200 -0.109 0.000 1.251 51 S CB 0.378 63.527 63.200 -0.086 0.000 1.153 51 S HN 0.354 8.616 8.310 -0.080 0.000 0.439 52 A N 4.876 127.570 122.820 -0.210 0.000 1.873 52 A HA -0.114 3.744 4.320 -0.770 0.000 0.218 52 A C -1.074 176.415 177.584 -0.158 0.000 1.193 52 A CA 3.029 54.877 52.037 -0.315 0.000 0.629 52 A CB -2.045 16.909 19.000 -0.077 0.000 0.826 52 A HN 0.635 8.691 8.150 -0.156 0.000 0.447 53 P HA -0.017 4.437 4.420 0.058 0.000 0.228 53 P C -1.739 175.553 177.300 -0.014 0.000 1.748 53 P CA 0.233 63.342 63.100 0.014 0.000 0.909 53 P CB -2.332 29.385 31.700 0.029 0.000 1.882 54 A N -2.056 120.734 122.820 -0.050 0.000 1.519 54 A HA 0.079 4.386 4.320 -0.022 0.000 0.210 54 A C -0.017 177.532 177.584 -0.058 0.000 1.889 54 A CA 1.238 53.244 52.037 -0.052 0.000 1.478 54 A CB 0.957 19.915 19.000 -0.071 0.000 1.432 54 A HN -0.101 7.897 8.150 -0.091 0.098 0.340 55 L N -0.800 120.342 121.223 -0.135 0.000 2.201 55 L HA -0.245 4.042 4.340 -0.089 0.000 0.212 55 L C 0.154 177.096 176.870 0.120 0.000 1.105 55 L CA 1.519 56.303 54.840 -0.094 0.000 0.775 55 L CB 0.481 42.342 42.059 -0.330 0.000 0.913 55 L HN -0.646 7.432 8.230 -0.255 0.000 0.440 56 S N -1.166 114.669 115.700 0.225 0.000 2.737 56 S HA -0.318 4.440 4.470 0.282 -0.118 0.315 56 S C -0.734 173.921 174.600 0.093 0.000 1.236 56 S CA 1.706 60.036 58.200 0.217 0.000 1.093 56 S CB -0.007 63.287 63.200 0.157 0.000 0.832 56 S HN -0.875 7.512 8.310 0.161 0.020 0.507 57 N N 5.450 124.200 118.700 0.084 0.000 2.444 57 N HA 0.164 4.937 4.740 0.055 0.000 0.262 57 N C -0.614 174.965 175.510 0.116 0.000 0.974 57 N CA -0.409 52.696 53.050 0.091 0.000 0.933 57 N CB 2.048 40.617 38.487 0.136 0.000 1.137 57 N HN 0.057 8.482 8.380 0.075 0.000 0.498 58 T N 3.887 118.499 114.554 0.097 0.000 3.324 58 T HA -0.013 4.397 4.350 0.101 0.000 0.250 58 T C -0.422 174.352 174.700 0.123 0.000 1.059 58 T CA -0.831 61.328 62.100 0.099 0.000 0.951 58 T CB -0.214 68.698 68.868 0.073 0.000 1.030 58 T HN 0.516 8.801 8.240 0.076 0.000 0.576 59 K N 3.725 124.228 120.400 0.172 0.000 2.751 59 K HA 0.016 4.408 4.320 0.120 0.000 0.252 59 K C -0.237 176.510 176.600 0.244 0.000 1.277 59 K CA -1.060 55.334 56.287 0.178 0.000 1.226 59 K CB -1.456 31.148 32.500 0.173 0.000 1.658 59 K HN -0.165 8.100 8.250 0.197 0.103 0.303 60 L N -0.402 120.942 121.223 0.202 0.000 2.852 60 L HA -0.219 4.590 4.340 0.373 -0.245 0.281 60 L C 0.213 177.159 176.870 0.127 0.000 1.110 60 L CA 0.379 55.354 54.840 0.225 0.000 1.030 60 L CB -1.279 40.855 42.059 0.126 0.000 1.405 60 L HN -0.580 7.683 8.230 0.149 0.056 0.464 61 A N 5.124 127.968 122.820 0.040 0.000 2.544 61 A HA 0.020 4.213 4.320 -0.212 0.000 0.301 61 A C 0.152 177.591 177.584 -0.242 0.000 1.368 61 A CA -0.227 51.574 52.037 -0.393 0.000 1.045 61 A CB -0.324 17.845 19.000 -1.385 0.000 1.129 61 A HN 0.136 8.500 8.150 0.357 0.000 0.540 62 I N 2.963 123.471 120.570 -0.102 0.000 2.202 62 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 62 I C 0.705 176.781 176.117 -0.068 0.000 1.091 62 I CA 1.009 62.282 61.300 -0.044 0.000 1.368 62 I CB -0.099 37.890 38.000 -0.018 0.000 1.058 62 I HN -0.603 7.561 8.210 -0.077 0.000 0.410 63 A N 1.345 124.105 122.820 -0.101 0.000 2.505 63 A HA 0.091 4.377 4.320 -0.056 0.000 0.271 63 A C -2.005 175.504 177.584 -0.124 0.000 1.112 63 A CA -1.950 50.032 52.037 -0.091 0.000 0.781 63 A CB -0.242 18.708 19.000 -0.084 0.000 1.059 63 A HN -0.202 7.883 8.150 -0.108 0.000 0.508 64 P HA 0.052 4.428 4.420 -0.072 0.000 0.280 64 P C -0.536 176.731 177.300 -0.055 0.000 1.244 64 P CA -0.122 62.944 63.100 -0.056 0.000 0.784 64 P CB 0.621 32.310 31.700 -0.017 0.000 0.913 65 G N 2.362 111.131 108.800 -0.052 0.000 4.432 65 G HA2 -0.108 3.837 3.960 -0.024 0.000 0.158 65 G HA3 -0.108 3.828 3.960 -0.040 0.000 0.158 65 G C -1.520 173.372 174.900 -0.014 0.000 1.637 65 G CA 0.838 45.918 45.100 -0.034 0.000 0.900 65 G HN 0.244 8.506 8.290 -0.047 0.000 0.292 66 S N 1.335 117.022 115.700 -0.021 0.000 2.240 66 S HA 0.005 4.518 4.470 0.072 0.000 0.234 66 S C -0.336 174.288 174.600 0.040 0.000 0.850 66 S CA 0.205 58.425 58.200 0.035 0.000 1.015 66 S CB 0.296 63.518 63.200 0.037 0.000 1.268 66 S HN -0.319 7.949 8.310 -0.071 0.000 0.384 67 F N 5.898 125.782 119.950 -0.109 0.000 2.094 67 F HA -0.343 4.114 4.527 -0.117 0.000 0.300 67 F C 0.333 176.070 175.800 -0.104 0.000 1.217 67 F CA 3.467 61.318 58.000 -0.249 0.000 1.229 67 F CB 0.428 39.040 39.000 -0.646 0.000 0.934 67 F HN -0.055 8.428 8.300 0.306 0.000 0.542 68 Y N -9.875 110.620 120.300 0.326 0.000 2.852 68 Y HA 0.192 4.828 4.550 0.143 0.000 0.350 68 Y C -2.392 173.633 175.900 0.209 0.000 1.272 68 Y CA -2.305 55.909 58.100 0.191 0.000 1.086 68 Y CB 0.745 39.291 38.460 0.144 0.000 1.408 68 Y HN -0.722 7.426 8.280 -0.221 0.000 0.447 69 S N 0.614 116.576 115.700 0.437 0.000 2.648 69 S HA 0.260 4.981 4.470 0.418 0.000 0.305 69 S C -1.553 173.206 174.600 0.265 0.000 1.094 69 S CA -1.483 56.915 58.200 0.330 0.000 0.983 69 S CB 2.632 65.936 63.200 0.174 0.000 1.101 69 S HN -0.264 8.257 8.310 0.353 0.000 0.514 70 V N -4.663 115.379 119.914 0.214 0.000 2.891 70 V HA 0.326 4.488 4.120 0.070 0.000 0.304 70 V C -1.484 174.649 176.094 0.065 0.000 1.171 70 V CA -1.737 60.633 62.300 0.116 0.000 0.943 70 V CB 3.257 35.149 31.823 0.115 0.000 1.037 70 V HN 0.164 8.489 8.190 0.225 0.000 0.427 71 T N 7.366 121.930 114.554 0.017 0.000 2.909 71 T HA 0.417 4.879 4.350 -0.014 -0.120 0.286 71 T C -1.022 173.651 174.700 -0.044 0.000 1.002 71 T CA 0.366 62.459 62.100 -0.013 0.000 1.074 71 T CB 1.029 69.891 68.868 -0.010 0.000 0.984 71 T HN 0.053 8.299 8.240 0.010 0.000 0.495 72 L N 2.923 124.102 121.223 -0.073 0.000 2.256 72 L HA 0.572 4.856 4.340 -0.093 0.000 0.261 72 L C -1.148 175.684 176.870 -0.065 0.000 1.022 72 L CA -1.820 52.953 54.840 -0.111 0.000 0.828 72 L CB 2.976 44.880 42.059 -0.258 0.000 1.374 72 L HN 0.441 8.630 8.230 -0.068 0.000 0.436 73 G N -2.395 106.383 108.800 -0.037 0.000 2.445 73 G HA2 0.059 4.105 3.960 -0.009 0.000 0.204 73 G HA3 0.059 4.021 3.960 0.003 0.000 0.204 73 G C -0.769 174.158 174.900 0.045 0.000 1.542 73 G CA 0.717 45.817 45.100 -0.000 0.000 0.584 73 G HN 0.436 8.709 8.290 -0.029 0.000 1.127 74 T N 4.669 119.279 114.554 0.093 0.000 2.822 74 T HA 0.044 4.448 4.350 0.090 0.000 0.288 74 T C -1.921 172.908 174.700 0.216 0.000 0.991 74 T CA -0.837 61.353 62.100 0.150 0.000 1.176 74 T CB 0.796 69.778 68.868 0.190 0.000 0.951 74 T HN -0.305 7.987 8.240 0.085 0.000 0.526 75 P HA 0.066 4.806 4.420 0.150 -0.230 0.279 75 P C -0.791 176.593 177.300 0.140 0.000 1.239 75 P CA -0.874 62.304 63.100 0.130 0.000 0.789 75 P CB 1.042 32.783 31.700 0.069 0.000 0.933 76 G N 0.780 109.683 108.800 0.173 0.000 2.369 76 G HA2 -0.105 3.896 3.960 0.069 0.000 0.295 76 G HA3 -0.105 3.865 3.960 0.017 0.000 0.295 76 G C -2.753 172.273 174.900 0.210 0.000 1.298 76 G CA -0.361 44.804 45.100 0.109 0.000 0.940 76 G HN -0.848 7.553 8.290 0.185 0.000 0.536 77 T N 2.675 117.297 114.554 0.114 0.000 2.749 77 T HA 0.403 5.099 4.350 0.308 -0.161 0.287 77 T C -1.097 173.706 174.700 0.173 0.000 0.970 77 T CA 0.117 62.335 62.100 0.197 0.000 0.980 77 T CB 1.012 69.949 68.868 0.116 0.000 0.924 77 T HN -0.074 8.182 8.240 0.027 0.000 0.456 78 Y N 7.992 128.374 120.300 0.137 0.000 2.334 78 Y HA 0.079 4.731 4.550 0.171 0.000 0.328 78 Y C -0.701 175.384 175.900 0.309 0.000 1.130 78 Y CA -0.899 57.326 58.100 0.208 0.000 1.163 78 Y CB 1.646 40.242 38.460 0.226 0.000 1.207 78 Y HN 1.304 9.869 8.280 0.693 0.131 0.471 79 S N 0.108 116.074 115.700 0.442 0.000 2.536 79 S HA 0.653 5.476 4.470 0.370 -0.131 0.298 79 S C -1.024 173.873 174.600 0.493 0.000 1.083 79 S CA -1.626 56.799 58.200 0.375 0.000 0.995 79 S CB 2.536 65.843 63.200 0.178 0.000 1.058 79 S HN -0.072 8.453 8.310 0.358 0.000 0.488 80 F N -2.721 117.265 119.950 0.059 0.000 2.950 80 F HA 0.495 4.992 4.527 -0.059 -0.005 0.327 80 F C -2.437 173.417 175.800 0.090 0.000 1.197 80 F CA -1.397 56.540 58.000 -0.105 0.000 0.954 80 F CB 2.892 41.584 39.000 -0.513 0.000 1.442 80 F HN -0.123 7.946 8.300 -0.384 0.000 0.509 81 Y N -7.497 112.919 120.300 0.194 0.000 2.774 81 Y HA 0.382 5.274 4.550 0.331 -0.143 0.346 81 Y C -2.716 173.425 175.900 0.403 0.000 1.222 81 Y CA -1.362 56.903 58.100 0.274 0.000 1.088 81 Y CB 0.680 39.207 38.460 0.112 0.000 1.354 81 Y HN -0.353 7.799 8.280 -0.214 0.000 0.455 82 C N 2.011 121.651 119.300 0.565 0.000 2.325 82 C HA 0.319 4.948 4.460 0.282 0.000 0.347 82 C C 0.866 176.069 174.990 0.354 0.000 1.263 82 C CA -0.177 59.035 59.018 0.323 0.000 1.806 82 C CB 0.403 28.226 27.740 0.138 0.000 2.405 82 C HN 0.198 8.709 8.230 0.469 0.000 0.537 83 T N 8.550 123.269 114.554 0.276 0.000 2.635 83 T HA -0.240 4.351 4.350 0.402 0.000 0.267 83 T C -0.692 174.048 174.700 0.067 0.000 1.040 83 T CA 5.447 67.689 62.100 0.237 0.000 1.156 83 T CB -1.441 67.521 68.868 0.155 0.000 0.863 83 T HN 0.498 8.969 8.240 0.185 -0.120 0.430 84 P HA 0.055 4.385 4.420 -0.149 0.000 0.213 84 P C -0.021 177.146 177.300 -0.221 0.000 1.176 84 P CA 1.727 64.687 63.100 -0.234 0.000 0.894 84 P CB -0.020 31.397 31.700 -0.472 0.000 0.771 85 H N 0.359 119.410 119.070 -0.030 0.000 3.319 85 H HA 0.106 4.643 4.556 -0.032 0.000 0.213 85 H C -0.147 175.184 175.328 0.006 0.000 1.782 85 H CA -0.213 55.816 56.048 -0.032 0.000 1.339 85 H CB -1.738 27.983 29.762 -0.068 0.000 1.651 85 H HN 0.136 8.147 8.280 -0.449 0.000 0.622 86 R N 0.340 120.881 120.500 0.070 0.000 2.112 86 R HA 0.032 4.463 4.340 0.080 -0.043 0.216 86 R C 1.312 177.621 176.300 0.013 0.000 1.080 86 R CA 2.319 58.441 56.100 0.036 0.000 0.996 86 R CB 0.258 30.541 30.300 -0.030 0.000 0.902 86 R HN -0.098 8.108 8.270 0.021 0.077 0.449 87 G N -1.648 107.162 108.800 0.017 0.000 2.603 87 G HA2 0.051 4.009 3.960 -0.003 0.000 0.214 87 G HA3 0.051 4.015 3.960 0.006 0.000 0.214 87 G C 0.196 175.112 174.900 0.027 0.000 1.140 87 G CA -0.023 45.083 45.100 0.010 0.000 0.800 87 G HN -0.085 8.217 8.290 0.020 0.000 0.533 88 A N 0.210 123.063 122.820 0.055 0.000 2.121 88 A HA -0.042 4.302 4.320 0.041 0.000 0.218 88 A C 0.297 177.899 177.584 0.030 0.000 1.154 88 A CA 0.430 52.499 52.037 0.054 0.000 0.679 88 A CB -0.412 18.645 19.000 0.096 0.000 0.795 88 A HN -0.194 8.003 8.150 0.078 0.000 0.458 89 G N -2.984 105.835 108.800 0.033 0.000 2.545 89 G HA2 -0.298 3.675 3.960 0.021 0.000 0.279 89 G HA3 -0.298 3.670 3.960 0.013 0.000 0.279 89 G C -1.094 173.818 174.900 0.021 0.000 1.131 89 G CA -0.302 44.811 45.100 0.022 0.000 1.100 89 G HN -0.685 7.580 8.290 0.042 0.050 0.525 90 M N 2.698 122.321 119.600 0.039 0.000 2.386 90 M HA 0.301 4.775 4.480 -0.009 0.000 0.245 90 M C -2.347 174.040 176.300 0.145 0.000 0.982 90 M CA -1.175 54.128 55.300 0.004 0.000 0.860 90 M CB 0.442 32.985 32.600 -0.094 0.000 1.371 90 M HN -0.556 7.773 8.290 0.065 0.000 0.425 91 V N -2.395 117.604 119.914 0.141 0.000 2.864 91 V HA 0.472 4.686 4.120 0.157 0.000 0.314 91 V C -1.950 174.052 176.094 -0.153 0.000 1.073 91 V CA -4.033 58.297 62.300 0.050 0.000 0.956 91 V CB 3.202 35.017 31.823 -0.013 0.000 1.023 91 V HN -0.592 7.641 8.190 0.073 0.000 0.435 92 G N -0.621 107.675 108.800 -0.840 0.000 2.827 92 G HA2 0.661 4.598 3.960 -0.262 0.000 0.296 92 G HA3 0.661 4.203 3.960 -0.665 0.019 0.296 92 G C -2.077 172.365 174.900 -0.763 0.000 1.362 92 G CA -0.459 44.176 45.100 -0.775 0.000 0.809 92 G HN -0.540 6.877 8.290 -1.455 0.000 0.522 93 T N -0.527 114.054 114.554 0.045 0.000 2.864 93 T HA 0.928 5.702 4.350 0.422 -0.171 0.299 93 T C -1.486 173.464 174.700 0.417 0.000 1.166 93 T CA -1.133 61.158 62.100 0.318 0.000 1.007 93 T CB 3.870 72.816 68.868 0.129 0.000 1.219 93 T HN -0.221 8.111 8.240 0.154 0.000 0.506 94 I N 1.603 122.384 120.570 0.351 0.000 2.586 94 I HA 0.263 4.730 4.170 0.121 -0.225 0.288 94 I C -1.679 174.562 176.117 0.207 0.000 1.147 94 I CA -0.754 60.660 61.300 0.191 0.000 1.047 94 I CB 3.947 41.988 38.000 0.069 0.000 1.244 94 I HN 0.985 9.335 8.210 0.393 0.096 0.429 95 T N 9.580 124.206 114.554 0.121 0.000 2.859 95 T HA 0.697 5.372 4.350 0.221 -0.192 0.281 95 T C -0.740 174.001 174.700 0.068 0.000 1.005 95 T CA -1.017 61.162 62.100 0.132 0.000 1.025 95 T CB 1.651 70.576 68.868 0.094 0.000 0.977 95 T HN 0.739 8.913 8.240 0.075 0.111 0.458 96 V N 5.871 125.847 119.914 0.103 0.000 2.320 96 V HA 0.235 4.412 4.120 0.004 -0.054 0.257 96 V C -1.768 174.363 176.094 0.062 0.000 0.996 96 V CA -1.362 60.968 62.300 0.050 0.000 0.928 96 V CB -0.258 31.583 31.823 0.031 0.000 1.169 96 V HN 0.521 8.816 8.190 0.174 0.000 0.475 97 E N 0.000 120.226 120.200 0.043 0.000 2.725 97 E HA 0.000 4.377 4.350 0.045 0.000 0.291 97 E CA 0.000 56.422 56.400 0.036 0.000 0.976 97 E CB 0.000 29.718 29.700 0.031 0.000 0.812 97 E HN 0.000 8.316 8.360 0.033 0.064 0.440