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 2jxm_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 0.840 116.523 115.700 -0.030 0.000 2.544 2 S HA -0.036 4.546 4.470 -0.039 -0.135 0.290 2 S C -0.107 174.462 174.600 -0.051 0.000 1.276 2 S CA 0.459 58.638 58.200 -0.036 0.000 1.075 2 S CB -0.010 63.175 63.200 -0.025 0.000 0.849 2 S HN -0.016 8.280 8.310 -0.023 0.000 0.494 3 V N 2.262 122.131 119.914 -0.075 0.000 3.181 3 V HA 0.655 4.724 4.120 -0.085 0.000 0.314 3 V C -1.889 174.116 176.094 -0.149 0.000 1.173 3 V CA -2.614 59.624 62.300 -0.103 0.000 1.052 3 V CB 3.106 34.862 31.823 -0.113 0.000 1.123 3 V HN 0.250 8.394 8.190 -0.076 0.000 0.454 4 Q N -3.087 116.600 119.800 -0.189 0.000 2.416 4 Q HA 0.315 4.607 4.340 -0.321 -0.144 0.281 4 Q C -1.866 173.922 176.000 -0.354 0.000 1.067 4 Q CA -1.872 53.777 55.803 -0.257 0.000 0.809 4 Q CB 3.748 32.397 28.738 -0.149 0.000 1.418 4 Q HN 0.061 8.234 8.270 -0.162 0.000 0.411 5 I N 2.119 122.351 120.570 -0.563 0.000 2.382 5 I HA 0.228 4.345 4.170 -0.316 -0.137 0.285 5 I C -1.118 174.877 176.117 -0.202 0.000 1.007 5 I CA -1.908 59.077 61.300 -0.526 0.000 1.142 5 I CB 1.098 38.378 38.000 -1.200 0.000 1.289 5 I HN 0.902 8.585 8.210 -0.639 0.144 0.453 6 K N 8.112 128.467 120.400 -0.075 0.000 2.201 6 K HA 0.468 4.971 4.320 -0.050 -0.213 0.278 6 K C -1.023 175.575 176.600 -0.003 0.000 1.027 6 K CA -0.994 55.268 56.287 -0.041 0.000 0.909 6 K CB 2.349 34.815 32.500 -0.056 0.000 1.062 6 K HN 1.230 9.332 8.250 -0.072 0.106 0.465 7 M N 4.511 124.037 119.600 -0.123 0.000 2.103 7 M HA 0.095 4.444 4.480 -0.218 0.000 0.350 7 M C -0.692 175.362 176.300 -0.410 0.000 1.100 7 M CA -0.660 54.441 55.300 -0.330 0.000 1.042 7 M CB 0.155 32.373 32.600 -0.636 0.000 1.368 7 M HN 0.393 8.601 8.290 -0.137 0.000 0.404 8 G N 3.869 112.535 108.800 -0.224 0.000 2.697 8 G HA2 -0.187 3.924 3.960 -0.146 0.000 0.684 8 G HA3 -0.187 3.666 3.960 -0.178 0.000 0.684 8 G C -2.080 172.744 174.900 -0.126 0.000 1.274 8 G CA -0.365 44.634 45.100 -0.167 0.000 0.806 8 G HN 0.374 8.477 8.290 -0.166 0.086 0.644 9 T N -1.040 113.450 114.554 -0.107 0.000 2.952 9 T HA 0.207 4.509 4.350 -0.079 0.000 0.286 9 T C -0.118 174.514 174.700 -0.114 0.000 1.024 9 T CA -2.750 59.300 62.100 -0.084 0.000 1.029 9 T CB 2.490 71.330 68.868 -0.047 0.000 1.094 9 T HN 0.435 8.495 8.240 -0.104 0.118 0.515 10 D N 0.012 120.358 120.400 -0.091 0.000 2.311 10 D HA -0.234 4.309 4.640 -0.162 0.000 0.212 10 D C -0.297 175.969 176.300 -0.057 0.000 0.972 10 D CA 1.733 55.673 54.000 -0.100 0.000 0.887 10 D CB -0.137 40.631 40.800 -0.053 0.000 0.915 10 D HN 0.387 8.717 8.370 -0.067 0.000 0.497 11 K N -1.808 118.583 120.400 -0.015 0.000 2.862 11 K HA -0.034 4.350 4.320 0.106 0.000 0.229 11 K C -1.081 175.599 176.600 0.133 0.000 1.107 11 K CA -0.633 55.692 56.287 0.063 0.000 1.222 11 K CB -1.164 31.360 32.500 0.040 0.000 1.067 11 K HN -0.223 7.941 8.250 -0.031 0.068 0.464 12 Y N -5.491 114.798 120.300 -0.018 0.000 3.662 12 Y HA -0.382 4.157 4.550 -0.018 0.000 0.213 12 Y C -0.437 175.441 175.900 -0.036 0.000 1.133 12 Y CA 0.801 58.889 58.100 -0.021 0.000 1.463 12 Y CB -2.542 35.911 38.460 -0.012 0.000 1.423 12 Y HN -0.178 7.918 8.280 -0.104 0.122 0.616 13 A N -0.495 122.347 122.820 0.036 0.000 2.249 13 A HA 0.397 4.724 4.320 0.012 0.000 0.314 13 A C -2.642 174.897 177.584 -0.075 0.000 1.290 13 A CA -2.748 49.287 52.037 -0.004 0.000 0.893 13 A CB 0.909 19.909 19.000 -0.000 0.000 1.165 13 A HN -0.514 7.590 8.150 -0.002 0.045 0.530 14 P HA 0.077 4.364 4.420 -0.221 0.000 0.271 14 P C -2.110 175.075 177.300 -0.192 0.000 1.380 14 P CA -0.111 62.821 63.100 -0.280 0.000 0.992 14 P CB -1.544 29.710 31.700 -0.743 0.000 1.230 15 L N -1.629 119.502 121.223 -0.153 0.000 2.518 15 L HA 0.408 4.668 4.340 -0.134 0.000 0.257 15 L C -1.953 174.864 176.870 -0.089 0.000 0.980 15 L CA -1.736 53.039 54.840 -0.108 0.000 0.837 15 L CB 3.004 45.041 42.059 -0.035 0.000 1.410 15 L HN -0.749 7.392 8.230 -0.148 0.000 0.410 16 Y N 0.854 121.170 120.300 0.026 0.000 2.402 16 Y HA 0.282 5.012 4.550 0.058 -0.145 0.333 16 Y C -0.330 175.584 175.900 0.024 0.000 1.076 16 Y CA 0.587 58.723 58.100 0.059 0.000 1.299 16 Y CB 0.231 38.767 38.460 0.128 0.000 1.197 16 Y HN 0.518 8.846 8.280 0.080 0.000 0.517 17 E N 3.236 123.547 120.200 0.184 0.000 2.256 17 E HA 0.509 5.027 4.350 0.078 -0.121 0.268 17 E C -2.384 174.234 176.600 0.029 0.000 0.877 17 E CA -4.321 52.125 56.400 0.076 0.000 0.757 17 E CB 3.948 33.659 29.700 0.019 0.000 1.183 17 E HN 1.162 9.529 8.360 0.199 0.112 0.418 18 P HA 0.229 4.664 4.420 0.025 0.000 0.279 18 P C -0.661 176.679 177.300 0.066 0.000 1.239 18 P CA -0.297 62.818 63.100 0.025 0.000 0.789 18 P CB 1.429 33.131 31.700 0.002 0.000 0.933 19 K N 0.399 120.836 120.400 0.063 0.000 2.107 19 K HA -0.430 4.094 4.320 0.097 -0.147 0.211 19 K C 0.127 176.762 176.600 0.059 0.000 1.049 19 K CA 3.010 59.336 56.287 0.065 0.000 0.927 19 K CB 0.325 32.847 32.500 0.036 0.000 0.714 19 K HN 0.238 8.515 8.250 0.045 0.000 0.452 20 A N -5.489 117.362 122.820 0.051 0.000 2.374 20 A HA 0.090 4.458 4.320 0.080 0.000 0.317 20 A C -1.658 175.955 177.584 0.048 0.000 1.094 20 A CA -1.332 50.739 52.037 0.057 0.000 0.765 20 A CB 1.733 20.757 19.000 0.039 0.000 1.268 20 A HN -0.538 7.622 8.150 0.040 0.013 0.438 21 L N 2.033 123.291 121.223 0.059 0.000 2.445 21 L HA 0.471 4.811 4.340 0.000 0.000 0.262 21 L C -2.306 174.578 176.870 0.024 0.000 0.974 21 L CA -0.552 54.298 54.840 0.017 0.000 0.822 21 L CB 3.585 45.628 42.059 -0.027 0.000 1.339 21 L HN 0.022 8.307 8.230 0.091 0.000 0.409 22 S N 4.671 120.372 115.700 0.002 0.000 2.526 22 S HA 0.360 5.030 4.470 0.025 -0.185 0.293 22 S C -1.536 173.057 174.600 -0.013 0.000 1.092 22 S CA -1.833 56.372 58.200 0.009 0.000 0.980 22 S CB 1.023 64.233 63.200 0.016 0.000 1.048 22 S HN 0.045 8.349 8.310 -0.011 0.000 0.483 23 I N -0.579 119.984 120.570 -0.011 0.000 3.434 23 I HA 0.512 4.669 4.170 -0.022 0.000 0.317 23 I C -2.860 173.250 176.117 -0.011 0.000 1.230 23 I CA -1.756 59.529 61.300 -0.024 0.000 0.918 23 I CB 3.989 41.958 38.000 -0.052 0.000 1.337 23 I HN 0.830 8.927 8.210 0.005 0.116 0.482 24 S N -0.280 115.410 115.700 -0.016 0.000 2.600 24 S HA 0.297 4.742 4.470 0.006 0.028 0.300 24 S C -0.475 174.118 174.600 -0.011 0.000 1.087 24 S CA -1.524 56.673 58.200 -0.005 0.000 0.965 24 S CB 2.614 65.812 63.200 -0.003 0.000 1.089 24 S HN -0.743 7.913 8.310 -0.024 -0.360 0.496 25 A N 2.161 124.982 122.820 0.002 0.000 2.513 25 A HA -0.316 4.048 4.320 -0.006 -0.048 0.274 25 A C 0.345 177.925 177.584 -0.007 0.000 1.115 25 A CA 1.632 53.670 52.037 0.001 0.000 0.792 25 A CB -1.632 17.378 19.000 0.016 0.000 1.053 25 A HN 0.564 8.721 8.150 0.011 0.000 0.515 26 G N 4.922 113.711 108.800 -0.018 0.000 2.260 26 G HA2 -0.247 3.741 3.960 -0.016 0.000 0.179 26 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.179 26 G C -0.607 174.280 174.900 -0.021 0.000 1.002 26 G CA -0.398 44.693 45.100 -0.016 0.000 0.677 26 G HN 0.151 8.424 8.290 -0.028 0.000 0.486 27 D N 1.849 122.231 120.400 -0.030 0.000 2.411 27 D HA 0.241 4.866 4.640 -0.025 0.000 0.251 27 D C -1.263 175.014 176.300 -0.039 0.000 1.201 27 D CA 0.057 54.037 54.000 -0.033 0.000 0.996 27 D CB 1.145 41.921 40.800 -0.040 0.000 1.101 27 D HN 0.132 8.328 8.370 -0.033 0.154 0.504 28 T N -0.236 114.297 114.554 -0.035 0.000 2.908 28 T HA 0.339 4.798 4.350 -0.020 -0.121 0.290 28 T C -1.275 173.399 174.700 -0.043 0.000 1.034 28 T CA -0.477 61.609 62.100 -0.023 0.000 1.010 28 T CB 2.705 71.572 68.868 -0.002 0.000 1.068 28 T HN -0.072 8.147 8.240 -0.035 0.000 0.481 29 V N 2.626 122.529 119.914 -0.019 0.000 2.398 29 V HA 0.251 4.396 4.120 -0.169 -0.126 0.282 29 V C -1.350 174.715 176.094 -0.048 0.000 1.014 29 V CA -1.124 61.116 62.300 -0.101 0.000 0.838 29 V CB 0.785 32.535 31.823 -0.122 0.000 1.018 29 V HN 0.617 8.829 8.190 0.036 0.000 0.432 30 E N 7.668 127.785 120.200 -0.138 0.000 2.369 30 E HA 0.108 4.581 4.350 0.206 0.000 0.255 30 E C -1.409 175.009 176.600 -0.304 0.000 1.172 30 E CA -0.618 55.767 56.400 -0.025 0.000 0.932 30 E CB 2.632 32.319 29.700 -0.022 0.000 1.040 30 E HN 0.590 8.737 8.360 -0.166 0.114 0.454 31 F N -1.525 118.369 119.950 -0.094 0.000 2.607 31 F HA 0.418 5.057 4.527 -0.141 -0.196 0.322 31 F C -1.396 174.362 175.800 -0.071 0.000 1.176 31 F CA -0.614 57.291 58.000 -0.159 0.000 0.977 31 F CB 3.735 42.523 39.000 -0.353 0.000 1.242 31 F HN -0.243 8.177 8.300 0.201 0.000 0.465 32 V N 0.670 120.632 119.914 0.079 0.000 3.001 32 V HA 0.404 4.628 4.120 0.173 0.000 0.314 32 V C -1.929 174.215 176.094 0.084 0.000 1.099 32 V CA -2.144 60.215 62.300 0.098 0.000 0.989 32 V CB 4.759 36.595 31.823 0.021 0.000 1.040 32 V HN 1.062 9.134 8.190 -0.003 0.116 0.434 33 M N 4.668 124.329 119.600 0.103 0.000 2.080 33 M HA 0.122 4.521 4.480 -0.135 0.000 0.350 33 M C -1.592 174.667 176.300 -0.068 0.000 1.173 33 M CA -0.114 55.188 55.300 0.004 0.000 1.052 33 M CB 1.003 33.681 32.600 0.130 0.000 1.577 33 M HN 0.189 8.544 8.290 0.109 0.000 0.455 34 N N 5.598 124.206 118.700 -0.153 0.000 2.124 34 N HA 0.010 4.692 4.740 -0.096 0.000 0.189 34 N C -0.178 175.265 175.510 -0.112 0.000 1.050 34 N CA 1.634 54.608 53.050 -0.127 0.000 0.848 34 N CB 1.053 39.453 38.487 -0.143 0.000 1.027 34 N HN 0.233 8.350 8.380 -0.261 0.106 0.435 35 K N -5.302 115.037 120.400 -0.102 0.000 2.597 35 K HA 0.197 4.526 4.320 0.014 0.000 0.278 35 K C -1.588 175.092 176.600 0.133 0.000 0.984 35 K CA -0.696 55.565 56.287 -0.043 0.000 0.775 35 K CB 1.134 33.486 32.500 -0.248 0.000 1.465 35 K HN -0.422 7.741 8.250 -0.144 0.000 0.351 36 V N -0.426 119.551 119.914 0.105 0.000 5.691 36 V HA -0.379 3.841 4.120 0.166 0.000 0.288 36 V C -1.914 174.304 176.094 0.208 0.000 0.615 36 V CA 0.467 62.850 62.300 0.139 0.000 0.619 36 V CB -0.770 31.062 31.823 0.016 0.000 0.296 36 V HN 0.438 8.656 8.190 0.047 0.000 0.834 37 G N 1.196 110.142 108.800 0.242 0.000 2.532 37 G HA2 0.405 4.141 3.960 -0.373 0.000 0.291 37 G HA3 0.405 4.541 3.960 0.293 0.000 0.291 37 G C -1.668 173.251 174.900 0.031 0.000 1.349 37 G CA -1.373 43.803 45.100 0.127 0.000 1.038 37 G HN -0.309 8.107 8.290 0.211 0.000 0.518 38 P HA 0.090 4.639 4.420 0.215 0.000 0.302 38 P C -1.193 176.034 177.300 -0.121 0.000 1.301 38 P CA -0.378 62.764 63.100 0.069 0.000 0.745 38 P CB 2.025 33.772 31.700 0.077 0.000 1.331 39 H N -5.147 114.104 119.070 0.303 0.000 3.038 39 H HA 0.422 5.064 4.556 0.143 0.000 0.289 39 H C -1.478 174.003 175.328 0.254 0.000 1.510 39 H CA -0.812 55.386 56.048 0.250 0.000 1.227 39 H CB 4.594 34.479 29.762 0.205 0.000 1.880 39 H HN 0.056 8.640 8.280 0.506 0.000 0.594 40 N N -3.554 115.167 118.700 0.035 0.000 4.173 40 N HA 0.030 4.589 4.740 -0.302 0.000 0.218 40 N C -2.067 173.287 175.510 -0.260 0.000 1.312 40 N CA 0.325 53.290 53.050 -0.143 0.000 0.834 40 N CB 0.941 39.472 38.487 0.075 0.000 1.467 40 N HN 0.092 8.493 8.380 0.035 0.000 0.468 41 V N -0.252 119.487 119.914 -0.293 0.000 2.333 41 V HA 0.143 4.007 4.120 -0.426 0.000 0.274 41 V C -0.995 174.928 176.094 -0.285 0.000 1.028 41 V CA -0.015 62.039 62.300 -0.410 0.000 0.851 41 V CB 0.977 32.461 31.823 -0.564 0.000 1.000 41 V HN -0.102 7.988 8.190 -0.166 0.000 0.456 42 I N 5.950 126.277 120.570 -0.404 0.000 2.782 42 I HA 0.243 4.297 4.170 -0.192 0.000 0.279 42 I C -0.951 174.785 176.117 -0.634 0.000 1.247 42 I CA -1.953 59.062 61.300 -0.474 0.000 1.062 42 I CB -1.007 36.614 38.000 -0.632 0.000 1.421 42 I HN -0.265 7.700 8.210 -0.408 0.000 0.558 43 F N 4.840 124.665 119.950 -0.208 0.000 2.668 43 F HA -0.479 4.134 4.527 0.142 0.000 0.338 43 F C -0.181 175.679 175.800 0.099 0.000 1.194 43 F CA 3.031 61.033 58.000 0.003 0.000 1.385 43 F CB 0.304 39.332 39.000 0.047 0.000 1.088 43 F HN -0.355 7.998 8.300 0.089 0.000 0.624 44 D N 0.171 120.844 120.400 0.456 0.000 2.414 44 D HA 0.055 5.065 4.640 0.618 0.000 0.237 44 D C -0.277 176.190 176.300 0.278 0.000 0.975 44 D CA 1.399 55.665 54.000 0.444 0.000 0.917 44 D CB 2.284 43.301 40.800 0.362 0.000 1.061 44 D HN 0.683 9.232 8.370 0.500 0.120 0.480 45 K N -3.618 116.921 120.400 0.232 0.000 2.841 45 K HA 0.089 4.460 4.320 0.086 0.000 0.298 45 K C -2.491 174.124 176.600 0.025 0.000 1.137 45 K CA 0.103 56.454 56.287 0.107 0.000 0.937 45 K CB 3.468 36.013 32.500 0.076 0.000 1.377 45 K HN -0.714 7.713 8.250 0.295 0.000 0.390 46 V N -1.824 118.035 119.914 -0.093 0.000 3.001 46 V HA 0.573 4.513 4.120 -0.301 0.000 0.314 46 V C -1.922 174.030 176.094 -0.236 0.000 1.099 46 V CA -3.500 58.620 62.300 -0.300 0.000 0.989 46 V CB 1.401 32.854 31.823 -0.618 0.000 1.040 46 V HN 0.056 8.202 8.190 -0.072 0.000 0.434 47 P HA 0.050 4.404 4.420 -0.110 0.000 0.276 47 P C -0.818 176.399 177.300 -0.137 0.000 1.252 47 P CA -0.920 62.084 63.100 -0.160 0.000 0.802 47 P CB 0.275 31.895 31.700 -0.132 0.000 1.035 48 A N -0.111 122.662 122.820 -0.079 0.000 2.603 48 A HA -0.205 4.084 4.320 -0.052 0.000 0.235 48 A C 0.873 178.429 177.584 -0.046 0.000 1.035 48 A CA 1.827 53.832 52.037 -0.053 0.000 0.755 48 A CB 0.166 19.146 19.000 -0.033 0.000 0.954 48 A HN 0.041 8.152 8.150 -0.065 0.000 0.511 49 G N 3.137 111.919 108.800 -0.030 0.000 3.435 49 G HA2 -0.152 3.811 3.960 0.003 0.000 0.197 49 G HA3 -0.152 3.816 3.960 0.012 0.000 0.197 49 G C -0.500 174.408 174.900 0.013 0.000 1.497 49 G CA -0.258 44.841 45.100 -0.000 0.000 1.043 49 G HN 0.279 8.550 8.290 -0.032 0.000 0.466 50 E N 0.945 121.151 120.200 0.009 0.000 2.469 50 E HA 0.305 4.669 4.350 0.025 0.000 0.246 50 E C -1.357 175.219 176.600 -0.041 0.000 0.969 50 E CA -1.226 55.193 56.400 0.033 0.000 0.881 50 E CB 2.811 32.647 29.700 0.227 0.000 1.320 50 E HN -0.390 7.947 8.360 -0.039 0.000 0.421 51 S N -0.031 115.626 115.700 -0.071 0.000 2.158 51 S HA 0.302 4.721 4.470 -0.084 0.000 0.160 51 S C -0.401 174.085 174.600 -0.189 0.000 1.693 51 S CA -0.429 57.709 58.200 -0.103 0.000 1.251 51 S CB 0.055 63.207 63.200 -0.081 0.000 1.153 51 S HN 0.326 8.595 8.310 -0.068 0.000 0.439 52 A N 4.783 127.483 122.820 -0.200 0.000 1.873 52 A HA -0.086 3.780 4.320 -0.757 0.000 0.218 52 A C -1.167 176.333 177.584 -0.140 0.000 1.193 52 A CA 3.192 55.050 52.037 -0.298 0.000 0.629 52 A CB -1.870 17.096 19.000 -0.058 0.000 0.826 52 A HN 0.552 8.615 8.150 -0.146 0.000 0.447 53 P HA -0.035 4.432 4.420 0.080 0.000 0.228 53 P C -1.754 175.544 177.300 -0.005 0.000 1.748 53 P CA 0.246 63.362 63.100 0.027 0.000 0.909 53 P CB -2.411 29.312 31.700 0.038 0.000 1.882 54 A N -2.041 120.755 122.820 -0.041 0.000 1.519 54 A HA 0.084 4.394 4.320 -0.017 0.000 0.210 54 A C -0.052 177.501 177.584 -0.052 0.000 1.889 54 A CA 1.217 53.227 52.037 -0.045 0.000 1.478 54 A CB 0.980 19.941 19.000 -0.065 0.000 1.432 54 A HN -0.083 7.905 8.150 -0.075 0.117 0.340 55 L N -0.932 120.214 121.223 -0.128 0.000 2.201 55 L HA -0.230 4.061 4.340 -0.080 0.000 0.212 55 L C 0.496 177.441 176.870 0.126 0.000 1.105 55 L CA 1.352 56.140 54.840 -0.088 0.000 0.775 55 L CB 0.503 42.369 42.059 -0.322 0.000 0.913 55 L HN -0.650 7.440 8.230 -0.233 0.000 0.440 56 S N -0.683 115.157 115.700 0.233 0.000 2.737 56 S HA -0.294 4.478 4.470 0.264 -0.144 0.315 56 S C -1.084 173.571 174.600 0.092 0.000 1.236 56 S CA 1.580 59.914 58.200 0.222 0.000 1.093 56 S CB 0.112 63.412 63.200 0.167 0.000 0.832 56 S HN -0.790 7.589 8.310 0.162 0.029 0.507 57 N N 6.634 125.382 118.700 0.079 0.000 2.444 57 N HA 0.150 4.922 4.740 0.053 0.000 0.262 57 N C -0.794 174.780 175.510 0.107 0.000 0.974 57 N CA 0.124 53.226 53.050 0.086 0.000 0.933 57 N CB 2.112 40.677 38.487 0.131 0.000 1.137 57 N HN 0.133 8.556 8.380 0.070 0.000 0.498 58 T N 3.923 118.530 114.554 0.088 0.000 3.324 58 T HA -0.035 4.367 4.350 0.087 0.000 0.250 58 T C -0.400 174.370 174.700 0.116 0.000 1.059 58 T CA -0.995 61.159 62.100 0.089 0.000 0.951 58 T CB -0.197 68.710 68.868 0.065 0.000 1.030 58 T HN 0.553 8.836 8.240 0.070 0.000 0.576 59 K N 3.733 124.233 120.400 0.167 0.000 2.751 59 K HA 0.020 4.411 4.320 0.118 0.000 0.252 59 K C -0.219 176.525 176.600 0.241 0.000 1.277 59 K CA -1.149 55.243 56.287 0.175 0.000 1.226 59 K CB -1.452 31.153 32.500 0.175 0.000 1.658 59 K HN -0.154 8.086 8.250 0.187 0.122 0.303 60 L N -0.520 120.822 121.223 0.198 0.000 2.852 60 L HA -0.206 4.604 4.340 0.374 -0.245 0.281 60 L C 0.240 177.186 176.870 0.127 0.000 1.110 60 L CA 0.354 55.327 54.840 0.223 0.000 1.030 60 L CB -1.303 40.829 42.059 0.122 0.000 1.405 60 L HN -0.562 7.686 8.230 0.145 0.069 0.464 61 A N 5.435 128.280 122.820 0.041 0.000 2.544 61 A HA 0.018 4.209 4.320 -0.214 0.000 0.301 61 A C 0.218 177.660 177.584 -0.238 0.000 1.368 61 A CA -0.276 51.526 52.037 -0.392 0.000 1.045 61 A CB -0.308 17.857 19.000 -1.391 0.000 1.129 61 A HN 0.075 8.454 8.150 0.381 0.000 0.540 62 I N 2.814 123.326 120.570 -0.097 0.000 2.202 62 I HA -0.289 3.886 4.170 0.007 0.000 0.242 62 I C 0.747 176.827 176.117 -0.061 0.000 1.091 62 I CA 0.231 61.509 61.300 -0.037 0.000 1.368 62 I CB -0.465 37.527 38.000 -0.013 0.000 1.058 62 I HN -0.616 7.548 8.210 -0.077 0.000 0.410 63 A N 1.283 124.045 122.820 -0.096 0.000 2.505 63 A HA 0.079 4.369 4.320 -0.051 0.000 0.271 63 A C -1.820 175.693 177.584 -0.119 0.000 1.112 63 A CA -1.873 50.112 52.037 -0.086 0.000 0.781 63 A CB -0.290 18.662 19.000 -0.081 0.000 1.059 63 A HN -0.210 7.878 8.150 -0.104 0.000 0.508 64 P HA 0.045 4.424 4.420 -0.068 0.000 0.276 64 P C -0.545 176.723 177.300 -0.052 0.000 1.230 64 P CA -0.086 62.984 63.100 -0.050 0.000 0.776 64 P CB 0.634 32.329 31.700 -0.008 0.000 0.888 65 G N 3.024 111.794 108.800 -0.050 0.000 4.432 65 G HA2 -0.111 3.835 3.960 -0.023 0.000 0.158 65 G HA3 -0.111 3.826 3.960 -0.039 0.000 0.158 65 G C -1.376 173.515 174.900 -0.014 0.000 1.637 65 G CA 0.800 45.881 45.100 -0.033 0.000 0.900 65 G HN 0.333 8.595 8.290 -0.047 0.000 0.292 66 S N 0.596 116.283 115.700 -0.021 0.000 2.240 66 S HA 0.006 4.521 4.470 0.075 0.000 0.234 66 S C -0.451 174.172 174.600 0.039 0.000 0.850 66 S CA 0.318 58.538 58.200 0.034 0.000 1.015 66 S CB 0.343 63.565 63.200 0.037 0.000 1.268 66 S HN -0.445 7.823 8.310 -0.070 0.000 0.384 67 F N 6.669 126.554 119.950 -0.110 0.000 2.094 67 F HA -0.327 4.125 4.527 -0.125 0.000 0.300 67 F C -0.009 175.728 175.800 -0.105 0.000 1.217 67 F CA 3.505 61.355 58.000 -0.249 0.000 1.229 67 F CB 0.428 39.040 39.000 -0.647 0.000 0.934 67 F HN -0.335 8.134 8.300 0.282 0.000 0.542 68 Y N -8.650 111.847 120.300 0.328 0.000 2.852 68 Y HA 0.190 4.825 4.550 0.142 0.000 0.350 68 Y C -2.466 173.559 175.900 0.210 0.000 1.272 68 Y CA -2.200 56.015 58.100 0.192 0.000 1.086 68 Y CB 0.549 39.096 38.460 0.145 0.000 1.408 68 Y HN -0.778 7.372 8.280 -0.218 0.000 0.447 69 S N 0.109 116.071 115.700 0.437 0.000 2.648 69 S HA 0.267 4.986 4.470 0.415 0.000 0.305 69 S C -1.321 173.439 174.600 0.266 0.000 1.094 69 S CA -1.806 56.592 58.200 0.331 0.000 0.983 69 S CB 2.774 66.079 63.200 0.175 0.000 1.101 69 S HN -0.317 8.211 8.310 0.364 0.000 0.514 70 V N -4.072 115.972 119.914 0.216 0.000 2.891 70 V HA 0.361 4.523 4.120 0.071 0.000 0.304 70 V C -1.577 174.557 176.094 0.067 0.000 1.171 70 V CA -1.426 60.945 62.300 0.118 0.000 0.943 70 V CB 3.294 35.187 31.823 0.118 0.000 1.037 70 V HN -0.034 8.294 8.190 0.231 0.000 0.427 71 T N 7.144 121.709 114.554 0.019 0.000 2.909 71 T HA 0.477 4.945 4.350 -0.013 -0.126 0.286 71 T C -0.798 173.877 174.700 -0.042 0.000 1.002 71 T CA 0.392 62.486 62.100 -0.011 0.000 1.074 71 T CB 0.775 69.638 68.868 -0.009 0.000 0.984 71 T HN 0.176 8.424 8.240 0.013 0.000 0.495 72 L N 3.357 124.538 121.223 -0.070 0.000 2.256 72 L HA 0.561 4.848 4.340 -0.088 0.000 0.261 72 L C -0.993 175.839 176.870 -0.062 0.000 1.022 72 L CA -1.763 53.013 54.840 -0.108 0.000 0.828 72 L CB 2.898 44.804 42.059 -0.255 0.000 1.374 72 L HN 0.477 8.669 8.230 -0.064 0.000 0.436 73 G N -2.550 106.230 108.800 -0.035 0.000 2.445 73 G HA2 0.009 4.056 3.960 -0.007 0.000 0.204 73 G HA3 0.009 3.972 3.960 0.005 0.000 0.204 73 G C -0.748 174.180 174.900 0.047 0.000 1.542 73 G CA 0.705 45.806 45.100 0.002 0.000 0.584 73 G HN 0.394 8.665 8.290 -0.031 0.000 1.127 74 T N 5.416 120.027 114.554 0.095 0.000 2.822 74 T HA 0.092 4.498 4.350 0.093 0.000 0.288 74 T C -1.115 173.717 174.700 0.219 0.000 0.991 74 T CA 0.009 62.200 62.100 0.152 0.000 1.176 74 T CB 0.567 69.551 68.868 0.193 0.000 0.951 74 T HN -0.316 7.974 8.240 0.084 0.000 0.526 75 P HA 0.200 4.957 4.420 0.151 -0.247 0.275 75 P C -0.549 176.837 177.300 0.142 0.000 1.227 75 P CA -1.153 62.027 63.100 0.132 0.000 0.781 75 P CB 0.967 32.709 31.700 0.071 0.000 0.906 76 G N 0.553 109.458 108.800 0.175 0.000 2.369 76 G HA2 -0.171 3.832 3.960 0.071 0.000 0.295 76 G HA3 -0.171 3.801 3.960 0.020 0.000 0.295 76 G C -2.640 172.388 174.900 0.212 0.000 1.298 76 G CA -0.234 44.932 45.100 0.111 0.000 0.940 76 G HN -0.790 7.611 8.290 0.186 0.000 0.536 77 T N 2.453 117.077 114.554 0.117 0.000 2.749 77 T HA 0.513 5.221 4.350 0.314 -0.170 0.287 77 T C -0.926 173.880 174.700 0.177 0.000 0.970 77 T CA -0.001 62.219 62.100 0.200 0.000 0.980 77 T CB 0.514 69.453 68.868 0.118 0.000 0.924 77 T HN -0.086 8.172 8.240 0.030 0.000 0.456 78 Y N 7.497 127.883 120.300 0.143 0.000 2.334 78 Y HA 0.032 4.691 4.550 0.182 0.000 0.328 78 Y C -0.774 175.318 175.900 0.320 0.000 1.130 78 Y CA -0.882 57.349 58.100 0.217 0.000 1.163 78 Y CB 1.447 40.048 38.460 0.236 0.000 1.207 78 Y HN 1.272 9.834 8.280 0.684 0.128 0.471 79 S N 0.620 116.594 115.700 0.456 0.000 2.536 79 S HA 0.743 5.582 4.470 0.376 -0.143 0.298 79 S C -0.986 173.930 174.600 0.527 0.000 1.083 79 S CA -1.471 56.964 58.200 0.392 0.000 0.995 79 S CB 2.930 66.241 63.200 0.185 0.000 1.058 79 S HN -0.067 8.467 8.310 0.374 0.000 0.488 80 F N -1.821 118.189 119.950 0.099 0.000 2.950 80 F HA 0.482 5.045 4.527 0.063 0.003 0.327 80 F C -2.566 173.333 175.800 0.165 0.000 1.197 80 F CA -1.563 56.423 58.000 -0.023 0.000 0.954 80 F CB 2.445 41.166 39.000 -0.465 0.000 1.442 80 F HN -0.074 8.050 8.300 -0.293 0.000 0.509 81 Y N -7.484 112.932 120.300 0.193 0.000 2.774 81 Y HA 0.388 5.277 4.550 0.318 -0.148 0.346 81 Y C -2.750 173.386 175.900 0.394 0.000 1.222 81 Y CA -1.185 57.079 58.100 0.272 0.000 1.088 81 Y CB 0.801 39.327 38.460 0.111 0.000 1.354 81 Y HN -0.371 7.817 8.280 -0.154 0.000 0.455 82 C N 1.789 121.386 119.300 0.496 0.000 2.325 82 C HA 0.237 4.805 4.460 0.180 0.000 0.347 82 C C 1.341 176.526 174.990 0.323 0.000 1.263 82 C CA -0.175 58.998 59.018 0.258 0.000 1.806 82 C CB -0.356 27.456 27.740 0.121 0.000 2.405 82 C HN 0.372 8.892 8.230 0.484 0.000 0.537 83 T N 9.695 124.370 114.554 0.201 0.000 2.635 83 T HA -0.288 4.338 4.350 0.460 0.000 0.267 83 T C -0.701 174.047 174.700 0.079 0.000 1.040 83 T CA 6.213 68.449 62.100 0.227 0.000 1.156 83 T CB -1.024 67.914 68.868 0.117 0.000 0.863 83 T HN 0.193 8.637 8.240 0.079 -0.157 0.430 84 P HA 0.047 4.378 4.420 -0.147 0.000 0.213 84 P C -0.073 177.084 177.300 -0.237 0.000 1.176 84 P CA 1.693 64.643 63.100 -0.249 0.000 0.894 84 P CB 0.038 31.434 31.700 -0.506 0.000 0.771 85 H N 0.067 119.123 119.070 -0.022 0.000 3.319 85 H HA 0.083 4.627 4.556 -0.021 0.000 0.213 85 H C 0.094 175.437 175.328 0.025 0.000 1.782 85 H CA -0.050 55.985 56.048 -0.022 0.000 1.339 85 H CB -1.548 28.177 29.762 -0.061 0.000 1.651 85 H HN 0.102 8.056 8.280 -0.543 0.000 0.622 86 R N 0.650 121.206 120.500 0.094 0.000 2.112 86 R HA -0.033 4.411 4.340 0.121 -0.032 0.216 86 R C 1.470 177.791 176.300 0.035 0.000 1.080 86 R CA 2.432 58.576 56.100 0.073 0.000 0.996 86 R CB 0.580 30.892 30.300 0.020 0.000 0.902 86 R HN 0.063 8.265 8.270 0.041 0.093 0.449 87 G N -2.873 105.946 108.800 0.032 0.000 2.603 87 G HA2 0.063 4.027 3.960 0.006 0.000 0.214 87 G HA3 0.063 4.032 3.960 0.015 0.000 0.214 87 G C 0.120 175.040 174.900 0.034 0.000 1.140 87 G CA 0.190 45.302 45.100 0.020 0.000 0.800 87 G HN -0.156 8.155 8.290 0.036 0.000 0.533 88 A N -0.401 122.457 122.820 0.063 0.000 2.121 88 A HA -0.103 4.244 4.320 0.044 0.000 0.218 88 A C -0.033 177.572 177.584 0.036 0.000 1.154 88 A CA 1.031 53.103 52.037 0.059 0.000 0.679 88 A CB -0.618 18.441 19.000 0.099 0.000 0.795 88 A HN -0.251 7.921 8.150 0.086 0.029 0.458 89 G N -3.339 105.486 108.800 0.040 0.000 2.545 89 G HA2 -0.346 3.631 3.960 0.028 0.000 0.279 89 G HA3 -0.346 3.625 3.960 0.018 0.000 0.279 89 G C -0.872 174.044 174.900 0.027 0.000 1.131 89 G CA -0.244 44.873 45.100 0.028 0.000 1.100 89 G HN -0.276 7.982 8.290 0.052 0.063 0.525 90 M N 2.555 122.183 119.600 0.048 0.000 2.386 90 M HA 0.314 4.791 4.480 -0.006 0.000 0.245 90 M C -2.145 174.245 176.300 0.150 0.000 0.982 90 M CA -1.255 54.052 55.300 0.012 0.000 0.860 90 M CB 0.448 32.999 32.600 -0.082 0.000 1.371 90 M HN -0.559 7.776 8.290 0.075 0.000 0.425 91 V N -2.888 117.112 119.914 0.144 0.000 2.864 91 V HA 0.494 4.703 4.120 0.149 0.000 0.314 91 V C -2.001 174.001 176.094 -0.153 0.000 1.073 91 V CA -3.371 58.960 62.300 0.052 0.000 0.956 91 V CB 3.573 35.389 31.823 -0.012 0.000 1.023 91 V HN -0.602 7.634 8.190 0.077 0.000 0.435 92 G N -0.318 107.979 108.800 -0.838 0.000 2.827 92 G HA2 0.739 4.668 3.960 -0.265 0.000 0.296 92 G HA3 0.739 4.264 3.960 -0.689 0.022 0.296 92 G C -2.463 171.983 174.900 -0.758 0.000 1.362 92 G CA -0.616 44.021 45.100 -0.772 0.000 0.809 92 G HN -0.470 7.005 8.290 -1.358 0.000 0.522 93 T N -0.111 114.473 114.554 0.050 0.000 2.864 93 T HA 0.946 5.741 4.350 0.438 -0.182 0.299 93 T C -1.425 173.528 174.700 0.421 0.000 1.166 93 T CA -1.204 61.090 62.100 0.323 0.000 1.007 93 T CB 3.830 72.778 68.868 0.133 0.000 1.219 93 T HN -0.189 8.136 8.240 0.141 0.000 0.506 94 I N 1.292 122.076 120.570 0.357 0.000 2.586 94 I HA 0.375 4.863 4.170 0.123 -0.244 0.288 94 I C -1.641 174.602 176.117 0.211 0.000 1.147 94 I CA -0.670 60.748 61.300 0.195 0.000 1.047 94 I CB 4.217 42.262 38.000 0.075 0.000 1.244 94 I HN 1.006 9.360 8.210 0.400 0.096 0.429 95 T N 9.792 124.420 114.554 0.124 0.000 2.859 95 T HA 0.661 5.343 4.350 0.223 -0.199 0.281 95 T C -0.909 173.833 174.700 0.070 0.000 1.005 95 T CA -0.954 61.227 62.100 0.134 0.000 1.025 95 T CB 1.797 70.723 68.868 0.096 0.000 0.977 95 T HN 0.775 8.949 8.240 0.079 0.113 0.458 96 V N 5.575 125.553 119.914 0.106 0.000 2.320 96 V HA 0.293 4.483 4.120 0.008 -0.066 0.257 96 V C -1.599 174.533 176.094 0.064 0.000 0.996 96 V CA -1.417 60.914 62.300 0.052 0.000 0.928 96 V CB -0.730 31.112 31.823 0.033 0.000 1.169 96 V HN 0.524 8.820 8.190 0.176 0.000 0.475 97 E N 0.000 120.226 120.200 0.044 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 0.037 0.000 0.976 97 E CB 0.000 29.719 29.700 0.032 0.000 0.812 97 E HN 0.000 8.312 8.360 0.035 0.069 0.440