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 1iuy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAKQGESDP ERKETRQKVD DDRKHEIEAA IVRIMKSRKK MQHNVLVAEV DATA SEQUENCE TQQLKARFLP SPVVIKKRIE GLIEREYLAR TPEDRKVYTY VA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 A N 0.793 123.613 122.820 -0.000 0.000 2.408 2 A HA 0.536 4.856 4.320 -0.000 0.000 0.295 2 A C -1.470 176.113 177.584 -0.000 0.000 1.040 2 A CA 0.067 52.104 52.037 -0.000 0.000 0.707 2 A CB 1.142 20.142 19.000 -0.000 0.000 1.235 2 A HN 0.464 8.614 8.150 -0.000 0.000 0.418 3 A N 2.485 125.305 122.820 -0.000 0.000 1.864 3 A HA -0.022 4.298 4.320 -0.000 0.000 0.213 3 A C 0.207 177.791 177.584 -0.000 0.000 1.266 3 A CA 0.430 52.467 52.037 -0.000 0.000 0.612 3 A CB 0.174 19.174 19.000 -0.000 0.000 0.940 3 A HN 0.351 8.501 8.150 -0.000 0.000 0.463 4 K N -2.116 118.284 120.400 -0.000 0.000 5.226 4 K HA -0.134 4.186 4.320 -0.000 0.000 0.572 4 K C -1.246 175.354 176.600 -0.000 0.000 2.579 4 K CA 0.330 56.617 56.287 -0.000 0.000 2.030 4 K CB 0.120 32.619 32.500 -0.000 0.000 2.527 4 K HN -0.154 8.096 8.250 -0.000 0.000 0.150 5 Q N -0.780 119.020 119.800 -0.000 0.000 2.823 5 Q HA 0.150 4.489 4.340 -0.000 0.000 0.230 5 Q C -0.040 175.959 176.000 -0.001 0.000 1.026 5 Q CA -0.413 55.390 55.803 -0.000 0.000 0.940 5 Q CB 1.282 30.020 28.738 -0.000 0.000 1.382 5 Q HN 0.059 8.328 8.270 -0.000 0.000 0.502 6 G N -0.808 107.992 108.800 -0.001 0.000 2.871 6 G HA2 0.132 4.091 3.960 -0.001 0.000 0.282 6 G HA3 0.132 4.091 3.960 -0.001 0.000 0.282 6 G C -2.020 172.879 174.900 -0.001 0.000 1.212 6 G CA -0.096 45.003 45.100 -0.001 0.000 0.812 6 G HN 0.075 8.364 8.290 -0.001 0.000 0.547 7 E N -0.088 120.111 120.200 -0.001 0.000 2.593 7 E HA 0.157 4.507 4.350 -0.001 0.000 0.232 7 E C -1.220 175.379 176.600 -0.001 0.000 1.026 7 E CA -0.364 56.035 56.400 -0.001 0.000 0.772 7 E CB -0.254 29.446 29.700 -0.001 0.000 1.310 7 E HN 0.106 8.465 8.360 -0.001 0.000 0.413 8 S N 2.319 118.018 115.700 -0.001 0.000 2.617 8 S HA 0.122 4.591 4.470 -0.001 0.000 0.283 8 S C -0.825 173.774 174.600 -0.001 0.000 1.189 8 S CA 0.152 58.352 58.200 -0.001 0.000 1.036 8 S CB 1.137 64.336 63.200 -0.001 0.000 1.014 8 S HN -0.042 8.267 8.310 -0.001 0.000 0.522 9 D N 0.145 120.545 120.400 -0.001 0.000 1.895 9 D HA 0.030 4.669 4.640 -0.001 0.000 0.313 9 D C -2.346 173.954 176.300 -0.001 0.000 1.403 9 D CA 0.431 54.431 54.000 -0.001 0.000 0.997 9 D CB -0.212 40.588 40.800 -0.001 0.000 2.880 9 D HN 0.137 8.506 8.370 -0.001 0.000 0.244 10 P HA 0.135 4.554 4.420 -0.002 0.000 0.276 10 P C -1.102 176.197 177.300 -0.002 0.000 1.243 10 P CA 0.315 63.414 63.100 -0.002 0.000 0.768 10 P CB 0.282 31.981 31.700 -0.002 0.000 0.856 11 E N 2.174 122.373 120.200 -0.002 0.000 3.601 11 E HA 0.005 4.354 4.350 -0.002 0.000 0.142 11 E C 0.452 177.050 176.600 -0.002 0.000 0.966 11 E CA 0.556 56.955 56.400 -0.002 0.000 1.527 11 E CB 0.691 30.390 29.700 -0.001 0.000 1.089 11 E HN 0.178 8.537 8.360 -0.002 0.000 0.383 12 R N 0.463 120.962 120.500 -0.002 0.000 2.073 12 R HA -0.150 4.189 4.340 -0.002 0.000 0.229 12 R C 0.522 176.820 176.300 -0.003 0.000 1.120 12 R CA 1.356 57.455 56.100 -0.002 0.000 0.967 12 R CB 0.234 30.532 30.300 -0.003 0.000 0.862 12 R HN -0.029 8.240 8.270 -0.002 0.000 0.436 13 K N -0.432 119.966 120.400 -0.003 0.000 3.162 13 K HA -0.219 4.100 4.320 -0.002 0.000 0.268 13 K C -1.492 175.106 176.600 -0.003 0.000 1.062 13 K CA 0.322 56.608 56.287 -0.003 0.000 0.769 13 K CB -1.206 31.292 32.500 -0.002 0.000 1.274 13 K HN -0.069 8.179 8.250 -0.002 0.000 0.478 14 E N -1.601 118.597 120.200 -0.003 0.000 2.232 14 E HA 0.105 4.453 4.350 -0.004 0.000 0.265 14 E C -0.258 176.339 176.600 -0.004 0.000 1.001 14 E CA -0.464 55.933 56.400 -0.004 0.000 0.870 14 E CB 0.895 30.593 29.700 -0.004 0.000 1.175 14 E HN -0.324 8.034 8.360 -0.003 0.000 0.407 15 T N -1.981 112.570 114.554 -0.005 0.000 3.449 15 T HA 0.051 4.398 4.350 -0.005 0.000 0.268 15 T C -0.770 173.926 174.700 -0.007 0.000 0.996 15 T CA -0.122 61.975 62.100 -0.005 0.000 1.125 15 T CB 0.359 69.224 68.868 -0.005 0.000 1.172 15 T HN 0.090 8.326 8.240 -0.005 0.000 0.430 16 R N 1.243 121.738 120.500 -0.007 0.000 2.855 16 R HA -0.208 4.127 4.340 -0.010 0.000 0.288 16 R C -0.228 176.066 176.300 -0.010 0.000 0.942 16 R CA 0.717 56.811 56.100 -0.009 0.000 0.705 16 R CB -1.341 28.953 30.300 -0.009 0.000 1.791 16 R HN 0.226 8.492 8.270 -0.007 0.000 0.478 17 Q N -0.681 119.113 119.800 -0.010 0.000 2.471 17 Q HA -0.002 4.330 4.340 -0.012 0.000 0.241 17 Q C -0.271 175.720 176.000 -0.014 0.000 0.886 17 Q CA 0.588 56.384 55.803 -0.012 0.000 0.953 17 Q CB 1.252 29.984 28.738 -0.010 0.000 1.108 17 Q HN 0.209 8.473 8.270 -0.010 0.000 0.575 18 K N -0.672 119.720 120.400 -0.014 0.000 2.764 18 K HA 0.174 4.482 4.320 -0.020 0.000 0.239 18 K C -0.877 175.714 176.600 -0.016 0.000 1.048 18 K CA -0.071 56.206 56.287 -0.016 0.000 1.057 18 K CB -0.413 32.079 32.500 -0.015 0.000 1.251 18 K HN -0.038 8.205 8.250 -0.012 0.000 0.524 19 V N 1.381 121.284 119.914 -0.019 0.000 2.283 19 V HA -0.105 4.006 4.120 -0.016 0.000 0.239 19 V C 0.543 176.622 176.094 -0.024 0.000 1.035 19 V CA 1.278 63.566 62.300 -0.020 0.000 1.018 19 V CB 0.440 32.251 31.823 -0.020 0.000 0.658 19 V HN 0.233 8.411 8.190 -0.021 0.000 0.459 20 D N -1.185 119.196 120.400 -0.032 0.000 2.525 20 D HA 0.299 4.915 4.640 -0.041 0.000 0.249 20 D C -1.314 174.960 176.300 -0.044 0.000 1.072 20 D CA -0.476 53.498 54.000 -0.043 0.000 1.067 20 D CB 1.967 42.734 40.800 -0.056 0.000 1.282 20 D HN -0.448 7.903 8.370 -0.032 0.000 0.587 21 D N -2.456 117.910 120.400 -0.055 0.000 2.727 21 D HA 0.088 4.703 4.640 -0.042 0.000 0.264 21 D C -1.336 174.930 176.300 -0.057 0.000 1.101 21 D CA -0.806 53.169 54.000 -0.040 0.000 1.122 21 D CB 2.155 42.959 40.800 0.008 0.000 1.390 21 D HN -0.234 8.089 8.370 -0.078 0.000 0.606 22 D N -3.632 116.752 120.400 -0.027 0.000 1.412 22 D HA -0.140 4.512 4.640 0.020 0.000 0.786 22 D C 0.377 176.671 176.300 -0.010 0.000 0.571 22 D CA 0.689 54.682 54.000 -0.013 0.000 1.290 22 D CB 0.544 41.312 40.800 -0.053 0.000 1.180 22 D HN -0.334 8.025 8.370 -0.018 0.000 0.439 23 R N 0.861 121.291 120.500 -0.118 0.000 2.105 23 R HA -0.332 3.744 4.340 -0.440 0.000 0.239 23 R C 1.026 177.308 176.300 -0.031 0.000 1.135 23 R CA 2.830 58.790 56.100 -0.233 0.000 0.967 23 R CB 0.010 30.129 30.300 -0.301 0.000 0.861 23 R HN 0.080 8.276 8.270 -0.123 0.000 0.442 24 K N -3.767 116.646 120.400 0.022 0.000 2.684 24 K HA 0.075 4.418 4.320 0.038 0.000 0.215 24 K C -0.070 176.551 176.600 0.036 0.000 1.073 24 K CA 0.210 56.520 56.287 0.038 0.000 1.197 24 K CB -0.500 32.013 32.500 0.022 0.000 0.955 24 K HN -0.700 7.747 8.250 0.018 -0.186 0.473 25 H N -0.424 118.651 119.070 0.009 0.000 2.627 25 H HA 0.133 4.685 4.556 -0.006 0.000 0.211 25 H C 1.279 176.623 175.328 0.027 0.000 0.873 25 H CA 2.330 58.381 56.048 0.004 0.000 0.969 25 H CB 3.008 32.765 29.762 -0.008 0.000 1.328 25 H HN -0.017 8.170 8.280 0.150 0.183 0.423 26 E N 0.768 121.081 120.200 0.189 0.000 2.171 26 E HA -0.314 4.119 4.350 0.139 0.000 0.197 26 E C 2.311 178.987 176.600 0.128 0.000 0.997 26 E CA 3.790 60.290 56.400 0.167 0.000 0.810 26 E CB 0.034 29.877 29.700 0.238 0.000 0.738 26 E HN 0.242 8.714 8.360 0.188 0.000 0.467 27 I N -3.475 117.173 120.570 0.131 0.000 2.617 27 I HA -0.348 3.855 4.170 0.055 0.000 0.256 27 I C 1.309 177.429 176.117 0.006 0.000 1.167 27 I CA 3.114 64.456 61.300 0.070 0.000 1.469 27 I CB -0.077 37.975 38.000 0.087 0.000 1.098 27 I HN -0.150 8.136 8.210 0.162 0.022 0.436 28 E N 1.136 121.317 120.200 -0.031 0.000 2.072 28 E HA -0.411 3.880 4.350 -0.097 0.000 0.190 28 E C 1.927 178.481 176.600 -0.076 0.000 0.982 28 E CA 3.035 59.376 56.400 -0.100 0.000 0.803 28 E CB -0.107 29.460 29.700 -0.221 0.000 0.755 28 E HN -0.337 7.868 8.360 -0.017 0.144 0.453 29 A N -1.652 121.154 122.820 -0.024 0.000 1.969 29 A HA -0.167 4.137 4.320 -0.027 0.000 0.218 29 A C 1.815 179.391 177.584 -0.013 0.000 1.169 29 A CA 2.739 54.772 52.037 -0.007 0.000 0.635 29 A CB -0.837 18.185 19.000 0.037 0.000 0.810 29 A HN -0.167 7.987 8.150 0.007 0.000 0.445 30 A N -1.288 121.528 122.820 -0.007 0.000 1.898 30 A HA -0.306 4.005 4.320 -0.015 0.000 0.216 30 A C 1.905 179.472 177.584 -0.029 0.000 1.181 30 A CA 3.028 55.056 52.037 -0.015 0.000 0.620 30 A CB -0.529 18.464 19.000 -0.011 0.000 0.819 30 A HN -0.627 7.419 8.150 0.004 0.106 0.442 31 I N -2.680 117.872 120.570 -0.030 0.000 2.394 31 I HA -0.477 3.682 4.170 -0.018 0.000 0.251 31 I C 1.836 177.925 176.117 -0.046 0.000 1.136 31 I CA 3.965 65.248 61.300 -0.029 0.000 1.425 31 I CB -0.130 37.854 38.000 -0.027 0.000 1.079 31 I HN -0.710 7.483 8.210 -0.029 0.000 0.425 32 V N 0.438 120.322 119.914 -0.050 0.000 2.379 32 V HA -0.481 3.638 4.120 -0.001 0.000 0.245 32 V C 1.788 177.804 176.094 -0.129 0.000 1.044 32 V CA 4.655 66.928 62.300 -0.045 0.000 1.036 32 V CB -0.539 31.281 31.823 -0.004 0.000 0.664 32 V HN -0.675 7.373 8.190 -0.050 0.112 0.453 33 R N -1.000 119.449 120.500 -0.084 0.000 2.081 33 R HA -0.352 3.936 4.340 -0.087 0.000 0.235 33 R C 2.518 178.745 176.300 -0.122 0.000 1.131 33 R CA 3.746 59.794 56.100 -0.087 0.000 0.960 33 R CB -0.102 30.171 30.300 -0.045 0.000 0.856 33 R HN -0.461 7.776 8.270 -0.055 0.000 0.436 34 I N 0.090 120.596 120.570 -0.107 0.000 2.233 34 I HA -0.467 3.655 4.170 -0.080 0.000 0.243 34 I C 1.610 177.635 176.117 -0.152 0.000 1.093 34 I CA 4.331 65.573 61.300 -0.096 0.000 1.380 34 I CB -0.141 37.828 38.000 -0.051 0.000 1.067 34 I HN -0.205 7.954 8.210 -0.084 0.000 0.413 35 M N -1.532 117.939 119.600 -0.215 0.000 2.358 35 M HA -0.340 4.057 4.480 -0.139 0.000 0.264 35 M C 1.926 177.790 176.300 -0.726 0.000 1.064 35 M CA 1.274 56.381 55.300 -0.322 0.000 1.093 35 M CB -1.585 30.893 32.600 -0.204 0.000 1.401 35 M HN -0.167 8.018 8.290 -0.173 0.000 0.440 36 K N -1.131 118.813 120.400 -0.761 0.000 2.167 36 K HA -0.200 3.499 4.320 -1.035 0.000 0.203 36 K C 1.250 177.702 176.600 -0.247 0.000 1.052 36 K CA 2.507 58.401 56.287 -0.655 0.000 0.956 36 K CB -0.000 32.277 32.500 -0.371 0.000 0.735 36 K HN -0.351 7.439 8.250 -0.534 0.140 0.451 37 S N -2.226 113.369 115.700 -0.176 0.000 2.475 37 S HA 0.024 4.459 4.470 -0.059 0.000 0.224 37 S C 1.059 175.625 174.600 -0.057 0.000 1.042 37 S CA 2.445 60.595 58.200 -0.083 0.000 0.935 37 S CB 1.022 64.185 63.200 -0.062 0.000 0.801 37 S HN -0.563 7.521 8.310 -0.202 0.105 0.509 38 R N -1.297 119.162 120.500 -0.069 0.000 2.140 38 R HA -0.048 4.283 4.340 -0.014 0.000 0.213 38 R C 0.581 176.880 176.300 -0.001 0.000 1.059 38 R CA 1.309 57.393 56.100 -0.027 0.000 1.000 38 R CB 0.430 30.719 30.300 -0.018 0.000 0.910 38 R HN 0.290 8.380 8.270 -0.107 0.116 0.455 39 K N -5.328 115.062 120.400 -0.017 0.000 10.392 39 K HA -0.464 4.077 4.320 0.121 -0.148 0.519 39 K C -0.631 176.040 176.600 0.118 0.000 0.376 39 K CA 2.767 59.101 56.287 0.078 0.000 1.951 39 K CB -1.956 30.596 32.500 0.087 0.000 0.744 39 K HN 0.118 8.189 8.250 -0.099 0.119 1.160 40 K N 1.816 122.267 120.400 0.085 0.000 2.274 40 K HA 0.168 4.686 4.320 0.126 -0.122 0.262 40 K C -1.533 175.112 176.600 0.076 0.000 0.961 40 K CA -0.727 55.615 56.287 0.092 0.000 0.833 40 K CB 2.122 34.664 32.500 0.071 0.000 1.102 40 K HN 0.146 8.377 8.250 0.061 0.055 0.436 41 M N 5.287 124.947 119.600 0.100 0.000 2.471 41 M HA 0.298 4.810 4.480 0.052 0.000 0.284 41 M C -2.414 173.938 176.300 0.086 0.000 1.203 41 M CA 0.031 55.380 55.300 0.083 0.000 0.915 41 M CB 4.206 36.858 32.600 0.086 0.000 1.734 41 M HN -0.027 8.346 8.290 0.139 0.000 0.485 42 Q N 2.228 122.050 119.800 0.036 0.000 2.526 42 Q HA -0.111 4.178 4.340 -0.086 0.000 0.207 42 Q C 0.838 176.861 176.000 0.038 0.000 1.078 42 Q CA 1.152 56.945 55.803 -0.017 0.000 1.041 42 Q CB 1.004 29.731 28.738 -0.019 0.000 1.228 42 Q HN 0.393 8.681 8.270 0.030 0.000 0.603 43 H N 1.018 119.981 119.070 -0.179 0.000 2.284 43 H HA -0.241 4.345 4.556 0.050 0.000 0.304 43 H C 1.987 177.321 175.328 0.010 0.000 1.069 43 H CA 3.987 59.985 56.048 -0.084 0.000 1.327 43 H CB 0.313 29.976 29.762 -0.164 0.000 1.387 43 H HN 0.081 8.332 8.280 -0.049 0.000 0.498 44 N N -1.080 117.574 118.700 -0.077 0.000 2.069 44 N HA -0.231 4.365 4.740 -0.240 0.000 0.191 44 N C 2.228 177.698 175.510 -0.066 0.000 1.031 44 N CA 3.288 56.259 53.050 -0.132 0.000 0.852 44 N CB -0.798 37.640 38.487 -0.081 0.000 1.018 44 N HN 0.247 8.624 8.380 -0.005 0.000 0.423 45 V N -0.820 119.082 119.914 -0.020 0.000 2.332 45 V HA -0.373 3.737 4.120 -0.016 0.000 0.248 45 V C 2.238 178.339 176.094 0.011 0.000 1.055 45 V CA 3.884 66.181 62.300 -0.004 0.000 1.038 45 V CB -0.317 31.511 31.823 0.008 0.000 0.651 45 V HN -0.147 8.037 8.190 -0.011 0.000 0.450 46 L N -1.112 120.142 121.223 0.052 0.000 2.093 46 L HA -0.265 4.110 4.340 0.058 0.000 0.208 46 L C 1.551 178.444 176.870 0.038 0.000 1.085 46 L CA 3.153 58.041 54.840 0.081 0.000 0.755 46 L CB -0.212 41.967 42.059 0.199 0.000 0.904 46 L HN -0.712 7.470 8.230 0.073 0.092 0.435 47 V N 0.311 120.221 119.914 -0.005 0.000 2.323 47 V HA -0.558 3.552 4.120 -0.017 0.000 0.244 47 V C 1.624 177.687 176.094 -0.052 0.000 1.041 47 V CA 5.308 67.577 62.300 -0.051 0.000 1.025 47 V CB -0.338 31.390 31.823 -0.157 0.000 0.656 47 V HN 0.170 8.265 8.190 -0.023 0.081 0.451 48 A N -1.695 121.092 122.820 -0.055 0.000 1.978 48 A HA -0.330 3.958 4.320 -0.054 0.000 0.220 48 A C 2.439 179.999 177.584 -0.040 0.000 1.170 48 A CA 3.327 55.335 52.037 -0.048 0.000 0.636 48 A CB -0.974 18.000 19.000 -0.043 0.000 0.810 48 A HN 0.664 8.663 8.150 -0.062 0.114 0.448 49 E N -1.425 118.757 120.200 -0.030 0.000 2.028 49 E HA -0.228 4.104 4.350 -0.031 0.000 0.190 49 E C 2.516 179.094 176.600 -0.037 0.000 0.984 49 E CA 2.913 59.296 56.400 -0.028 0.000 0.800 49 E CB 0.103 29.794 29.700 -0.016 0.000 0.758 49 E HN -0.620 7.705 8.360 -0.023 0.021 0.448 50 V N -0.654 119.241 119.914 -0.032 0.000 2.343 50 V HA -0.405 3.690 4.120 -0.042 0.000 0.247 50 V C 2.257 178.308 176.094 -0.071 0.000 1.051 50 V CA 4.289 66.564 62.300 -0.041 0.000 1.036 50 V CB -0.282 31.528 31.823 -0.022 0.000 0.654 50 V HN -0.120 8.058 8.190 -0.020 0.000 0.451 51 T N -0.559 113.953 114.554 -0.069 0.000 2.881 51 T HA -0.349 3.932 4.350 -0.115 0.000 0.270 51 T C 0.848 175.483 174.700 -0.108 0.000 1.068 51 T CA 4.855 66.899 62.100 -0.092 0.000 1.131 51 T CB -0.252 68.574 68.868 -0.070 0.000 0.871 51 T HN 0.309 8.406 8.240 -0.053 0.111 0.479 52 Q N -1.882 117.868 119.800 -0.083 0.000 2.339 52 Q HA -0.031 4.260 4.340 -0.083 0.000 0.205 52 Q C 2.109 178.060 176.000 -0.082 0.000 0.925 52 Q CA 1.840 57.597 55.803 -0.077 0.000 0.898 52 Q CB 0.534 29.240 28.738 -0.054 0.000 1.013 52 Q HN -0.641 7.457 8.270 -0.068 0.131 0.504 53 Q N -0.676 119.076 119.800 -0.081 0.000 2.311 53 Q HA -0.159 4.145 4.340 -0.060 0.000 0.203 53 Q C 1.228 177.167 176.000 -0.102 0.000 0.954 53 Q CA 2.152 57.911 55.803 -0.073 0.000 0.885 53 Q CB 0.668 29.373 28.738 -0.054 0.000 0.963 53 Q HN -0.233 7.886 8.270 -0.076 0.105 0.471 54 L N -2.619 118.504 121.223 -0.166 0.000 3.030 54 L HA 0.238 4.457 4.340 -0.201 0.000 0.252 54 L C -0.697 175.934 176.870 -0.398 0.000 1.316 54 L CA -0.776 53.894 54.840 -0.283 0.000 0.975 54 L CB -0.622 41.216 42.059 -0.369 0.000 1.357 54 L HN -0.579 7.516 8.230 -0.163 0.037 0.534 55 K N -1.296 118.967 120.400 -0.229 0.000 2.365 55 K HA 0.134 4.536 4.320 -0.254 -0.235 0.195 55 K C 0.583 177.115 176.600 -0.113 0.000 1.079 55 K CA 0.633 56.808 56.287 -0.187 0.000 0.979 55 K CB 0.703 33.133 32.500 -0.118 0.000 0.929 55 K HN -0.362 7.732 8.250 -0.160 0.060 0.523 56 A N 0.614 123.386 122.820 -0.080 0.000 1.978 56 A HA -0.134 4.172 4.320 -0.023 0.000 0.220 56 A C 1.643 179.231 177.584 0.006 0.000 1.170 56 A CA 2.179 54.199 52.037 -0.029 0.000 0.636 56 A CB -0.782 18.208 19.000 -0.018 0.000 0.810 56 A HN 0.213 8.307 8.150 -0.092 0.000 0.448 57 R N -3.297 117.214 120.500 0.019 0.000 2.024 57 R HA 0.038 4.452 4.340 0.123 0.000 0.216 57 R C -0.417 176.021 176.300 0.231 0.000 1.259 57 R CA 0.681 56.873 56.100 0.154 0.000 1.001 57 R CB 0.392 30.878 30.300 0.309 0.000 0.881 57 R HN 0.332 8.550 8.270 -0.051 0.022 0.459 58 F N -5.717 114.233 119.950 0.001 0.000 2.764 58 F HA 0.246 4.774 4.527 0.000 0.000 0.347 58 F C -2.458 173.342 175.800 -0.000 0.000 1.151 58 F CA -2.700 55.301 58.000 0.001 0.000 1.021 58 F CB 0.804 39.805 39.000 0.002 0.000 1.438 58 F HN -0.564 7.662 8.300 -0.124 0.000 0.516 59 L N 1.076 122.338 121.223 0.065 0.000 2.417 59 L HA 0.467 4.709 4.340 -0.164 0.000 0.258 59 L C -1.791 175.080 176.870 0.002 0.000 1.088 59 L CA -2.012 52.799 54.840 -0.048 0.000 0.975 59 L CB -1.346 40.722 42.059 0.015 0.000 1.341 59 L HN 0.063 8.455 8.230 0.269 0.000 0.431 60 P HA 0.206 4.762 4.420 0.227 0.000 0.272 60 P C -1.860 175.441 177.300 0.002 0.000 1.223 60 P CA -0.346 62.753 63.100 -0.002 0.000 0.784 60 P CB 1.498 33.104 31.700 -0.156 0.000 0.923 61 S N 0.077 115.806 115.700 0.048 0.000 2.537 61 S HA 0.279 4.751 4.470 0.002 0.000 0.301 61 S C -0.851 173.762 174.600 0.021 0.000 1.092 61 S CA -2.739 55.476 58.200 0.024 0.000 1.048 61 S CB 1.575 64.795 63.200 0.034 0.000 1.053 61 S HN -0.146 8.221 8.310 0.094 0.000 0.501 62 P HA -0.156 4.265 4.420 0.001 0.000 0.218 62 P C 0.545 177.867 177.300 0.037 0.000 1.146 62 P CA 2.261 65.362 63.100 0.003 0.000 0.813 62 P CB 0.033 31.712 31.700 -0.034 0.000 0.778 63 V N -2.069 117.866 119.914 0.036 0.000 2.215 63 V HA -0.438 3.713 4.120 0.051 0.000 0.249 63 V C 2.320 178.443 176.094 0.049 0.000 1.054 63 V CA 3.757 66.084 62.300 0.045 0.000 1.012 63 V CB -1.044 30.801 31.823 0.037 0.000 0.639 63 V HN 0.111 8.277 8.190 0.027 0.041 0.448 64 V N -3.733 116.209 119.914 0.046 0.000 2.469 64 V HA -0.471 3.668 4.120 0.031 0.000 0.251 64 V C 1.905 178.021 176.094 0.037 0.000 1.064 64 V CA 3.686 66.010 62.300 0.040 0.000 1.066 64 V CB -0.556 31.297 31.823 0.051 0.000 0.667 64 V HN -0.785 7.434 8.190 0.049 0.000 0.461 65 I N 1.207 121.806 120.570 0.048 0.000 2.202 65 I HA -0.581 3.608 4.170 0.032 0.000 0.242 65 I C 1.920 178.087 176.117 0.084 0.000 1.091 65 I CA 4.370 65.703 61.300 0.053 0.000 1.368 65 I CB -0.450 37.582 38.000 0.054 0.000 1.058 65 I HN -0.901 7.225 8.210 0.050 0.114 0.410 66 K N -0.869 119.608 120.400 0.128 0.000 2.103 66 K HA -0.410 4.075 4.320 0.275 0.000 0.207 66 K C 2.583 179.226 176.600 0.071 0.000 1.048 66 K CA 3.792 60.185 56.287 0.176 0.000 0.930 66 K CB -0.424 32.200 32.500 0.206 0.000 0.716 66 K HN 0.512 8.714 8.250 0.110 0.114 0.444 67 K N -1.044 119.382 120.400 0.044 0.000 2.062 67 K HA -0.241 4.086 4.320 0.012 0.000 0.205 67 K C 2.423 179.013 176.600 -0.016 0.000 1.051 67 K CA 2.892 59.187 56.287 0.012 0.000 0.941 67 K CB -0.055 32.453 32.500 0.013 0.000 0.719 67 K HN -0.456 7.813 8.250 0.052 0.012 0.440 68 R N -0.957 119.530 120.500 -0.022 0.000 2.073 68 R HA -0.298 3.998 4.340 -0.073 0.000 0.234 68 R C 2.762 179.013 176.300 -0.081 0.000 1.134 68 R CA 3.362 59.426 56.100 -0.060 0.000 0.952 68 R CB -0.285 29.977 30.300 -0.063 0.000 0.850 68 R HN -0.042 8.117 8.270 -0.002 0.109 0.433 69 I N -1.813 118.711 120.570 -0.076 0.000 2.315 69 I HA -0.488 3.592 4.170 -0.149 0.000 0.248 69 I C 1.124 177.144 176.117 -0.160 0.000 1.117 69 I CA 4.150 65.363 61.300 -0.146 0.000 1.404 69 I CB -0.218 37.663 38.000 -0.198 0.000 1.071 69 I HN 0.227 8.415 8.210 -0.036 0.000 0.419 70 E N -0.256 119.883 120.200 -0.102 0.000 2.160 70 E HA -0.332 3.960 4.350 -0.096 0.000 0.195 70 E C 2.362 178.929 176.600 -0.055 0.000 0.991 70 E CA 3.521 59.877 56.400 -0.074 0.000 0.810 70 E CB -0.451 29.230 29.700 -0.031 0.000 0.742 70 E HN -0.394 7.826 8.360 -0.067 0.099 0.466 71 G N -1.835 106.934 108.800 -0.051 0.000 2.426 71 G HA2 -0.122 3.829 3.960 -0.016 0.000 0.214 71 G HA3 -0.122 3.817 3.960 -0.036 0.000 0.214 71 G C 1.094 175.989 174.900 -0.008 0.000 1.156 71 G CA 1.243 46.325 45.100 -0.030 0.000 0.802 71 G HN -0.724 7.399 8.290 -0.061 0.131 0.534 72 L N 1.993 123.195 121.223 -0.035 0.000 2.017 72 L HA -0.423 3.982 4.340 0.108 0.000 0.208 72 L C 1.959 178.878 176.870 0.081 0.000 1.073 72 L CA 3.107 57.968 54.840 0.034 0.000 0.745 72 L CB -0.186 41.843 42.059 -0.050 0.000 0.894 72 L HN -0.741 7.350 8.230 -0.077 0.092 0.432 73 I N -2.150 118.408 120.570 -0.020 0.000 2.208 73 I HA -0.425 3.943 4.170 -0.022 -0.212 0.245 73 I C 3.117 179.231 176.117 -0.004 0.000 1.097 73 I CA 3.524 64.807 61.300 -0.029 0.000 1.363 73 I CB -0.429 37.529 38.000 -0.070 0.000 1.051 73 I HN -0.286 7.880 8.210 -0.074 0.000 0.413 74 E N -0.849 119.353 120.200 0.002 0.000 2.285 74 E HA -0.155 4.193 4.350 -0.004 0.000 0.194 74 E C 1.008 177.618 176.600 0.016 0.000 0.997 74 E CA 1.984 58.386 56.400 0.005 0.000 0.845 74 E CB 0.055 29.757 29.700 0.003 0.000 0.782 74 E HN -0.534 7.733 8.360 -0.004 0.091 0.491 75 R N -3.095 117.442 120.500 0.061 0.000 2.391 75 R HA 0.013 4.376 4.340 0.039 0.000 0.249 75 R C -1.431 174.847 176.300 -0.037 0.000 0.957 75 R CA -0.531 55.621 56.100 0.086 0.000 1.093 75 R CB -0.281 30.186 30.300 0.279 0.000 1.156 75 R HN -0.890 7.260 8.270 0.083 0.170 0.526 76 E N -4.479 115.684 120.200 -0.062 0.000 2.791 76 E HA -0.431 3.854 4.350 -0.108 0.000 0.271 76 E C -1.562 174.883 176.600 -0.259 0.000 1.044 76 E CA 1.335 57.642 56.400 -0.156 0.000 0.814 76 E CB -1.877 27.706 29.700 -0.196 0.000 1.400 76 E HN -0.572 7.678 8.360 -0.021 0.098 0.423 77 Y N -3.550 116.685 120.300 -0.108 0.000 2.284 77 Y HA -0.105 4.330 4.550 -0.191 0.000 0.293 77 Y C 0.127 175.925 175.900 -0.170 0.000 1.140 77 Y CA 3.380 61.399 58.100 -0.136 0.000 1.153 77 Y CB 1.922 40.350 38.460 -0.054 0.000 1.114 77 Y HN 0.300 8.519 8.280 0.094 0.117 0.521 78 L N -6.698 114.569 121.223 0.073 0.000 2.299 78 L HA 0.517 4.887 4.340 0.051 0.000 0.268 78 L C -0.705 176.156 176.870 -0.015 0.000 1.012 78 L CA -1.686 53.166 54.840 0.021 0.000 0.816 78 L CB 3.573 45.605 42.059 -0.045 0.000 1.355 78 L HN -0.980 7.257 8.230 0.098 0.052 0.457 79 A N -1.793 121.039 122.820 0.021 0.000 2.564 79 A HA 0.349 4.687 4.320 0.029 0.000 0.291 79 A C -2.870 174.818 177.584 0.174 0.000 1.102 79 A CA -0.236 51.835 52.037 0.056 0.000 0.660 79 A CB 2.772 21.794 19.000 0.036 0.000 1.283 79 A HN -0.048 8.133 8.150 0.053 0.000 0.430 80 R N -2.064 118.532 120.500 0.159 0.000 2.803 80 R HA 0.797 5.467 4.340 0.277 -0.164 0.276 80 R C 0.314 176.666 176.300 0.087 0.000 0.978 80 R CA -1.986 54.225 56.100 0.184 0.000 0.939 80 R CB 2.600 33.000 30.300 0.166 0.000 1.179 80 R HN 0.211 8.540 8.270 0.099 0.000 0.472 81 T N 0.392 114.979 114.554 0.055 0.000 2.899 81 T HA 0.284 4.656 4.350 0.036 0.000 0.295 81 T C -0.141 174.569 174.700 0.016 0.000 1.033 81 T CA -2.446 59.672 62.100 0.029 0.000 1.084 81 T CB 0.293 69.170 68.868 0.015 0.000 0.979 81 T HN -0.096 8.170 8.240 0.043 0.000 0.532 82 P HA -0.074 4.351 4.420 0.009 0.000 0.219 82 P C 0.807 178.108 177.300 0.002 0.000 1.150 82 P CA 1.713 64.817 63.100 0.008 0.000 0.814 82 P CB 0.407 32.112 31.700 0.008 0.000 0.787 83 E N -1.454 118.746 120.200 -0.001 0.000 2.001 83 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 83 E C 0.362 176.955 176.600 -0.012 0.000 0.994 83 E CA 1.590 57.987 56.400 -0.005 0.000 0.815 83 E CB 0.427 30.124 29.700 -0.005 0.000 0.770 83 E HN -0.015 8.324 8.360 0.002 0.022 0.453 84 D N -2.418 117.969 120.400 -0.020 0.000 2.433 84 D HA 0.220 4.844 4.640 -0.027 0.000 0.236 84 D C -0.669 175.600 176.300 -0.051 0.000 1.026 84 D CA -0.511 53.468 54.000 -0.034 0.000 0.884 84 D CB 2.868 43.642 40.800 -0.043 0.000 1.384 84 D HN -0.533 7.826 8.370 -0.019 0.000 0.477 85 R N -0.012 120.451 120.500 -0.061 0.000 2.140 85 R HA -0.103 4.211 4.340 -0.043 0.000 0.213 85 R C 1.057 177.233 176.300 -0.207 0.000 1.059 85 R CA 1.827 57.881 56.100 -0.076 0.000 1.000 85 R CB 0.395 30.671 30.300 -0.041 0.000 0.910 85 R HN 0.187 8.427 8.270 -0.050 0.000 0.455 86 K N -2.882 117.395 120.400 -0.205 0.000 2.211 86 K HA -0.233 3.864 4.320 -0.373 0.000 0.204 86 K C -0.326 175.972 176.600 -0.504 0.000 1.047 86 K CA 1.995 58.100 56.287 -0.302 0.000 0.935 86 K CB -0.117 32.312 32.500 -0.118 0.000 0.728 86 K HN -0.224 7.952 8.250 -0.125 0.000 0.452 87 V N -2.329 117.385 119.914 -0.334 0.000 2.583 87 V HA -0.138 3.835 4.120 -0.245 0.000 0.287 87 V C -0.567 175.373 176.094 -0.257 0.000 1.051 87 V CA -0.594 61.552 62.300 -0.256 0.000 1.010 87 V CB -0.569 31.200 31.823 -0.090 0.000 0.988 87 V HN -0.446 7.581 8.190 -0.217 0.033 0.478 88 Y N 5.723 126.044 120.300 0.036 0.000 2.621 88 Y HA 0.818 5.543 4.550 0.024 -0.161 0.334 88 Y C 0.028 175.962 175.900 0.057 0.000 1.074 88 Y CA -2.548 55.575 58.100 0.039 0.000 1.149 88 Y CB 4.035 42.525 38.460 0.050 0.000 1.302 88 Y HN 0.375 8.642 8.280 -0.021 0.000 0.501 89 T N -2.726 111.988 114.554 0.267 0.000 3.105 89 T HA 0.264 4.871 4.350 0.190 -0.143 0.321 89 T C -1.521 173.299 174.700 0.200 0.000 1.135 89 T CA -1.243 60.971 62.100 0.189 0.000 1.053 89 T CB 2.376 71.320 68.868 0.126 0.000 1.133 89 T HN 0.668 8.990 8.240 0.283 0.088 0.463 90 Y N 8.353 128.692 120.300 0.065 0.000 2.526 90 Y HA -0.258 4.325 4.550 0.055 0.000 0.330 90 Y C -0.469 175.454 175.900 0.039 0.000 1.156 90 Y CA 1.804 59.935 58.100 0.053 0.000 1.419 90 Y CB 0.680 39.171 38.460 0.051 0.000 1.250 90 Y HN 0.563 8.910 8.280 0.305 0.117 0.540 91 V N 1.462 121.151 119.914 -0.375 0.000 2.967 91 V HA 0.199 4.188 4.120 -0.218 0.000 0.364 91 V C -1.493 174.330 176.094 -0.452 0.000 1.373 91 V CA -1.170 60.946 62.300 -0.305 0.000 1.193 91 V CB 0.626 32.362 31.823 -0.146 0.000 1.236 91 V HN 0.260 8.156 8.190 -0.490 0.000 0.582 92 A N 0.000 122.305 122.820 -0.858 0.000 2.254 92 A HA 0.000 4.150 4.320 -0.473 -0.114 0.244 92 A CA 0.000 51.664 52.037 -0.622 0.000 0.836 92 A CB 0.000 18.666 19.000 -0.557 0.000 0.831 92 A HN 0.000 7.205 8.150 -1.575 0.000 0.486