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 2lef_3_A DATA FIRST_RESID 1 DATA SEQUENCE MHIKKPLNAF MLYMKEMRAN VVAESTLKES AAINQILGRR WHALSREEQA DATA SEQUENCE KYYELARKER QLHMQLYPGW SARDNYGKKK KRKREK 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 4.328 4.480 -0.253 0.000 0.227 1 M C 0.000 176.036 176.300 -0.440 0.000 1.140 1 M CA 0.000 55.077 55.300 -0.371 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.330 0.000 1.302 2 H N 1.821 120.811 119.070 -0.133 0.000 3.356 2 H HA 0.129 4.642 4.556 -0.072 0.000 0.260 2 H C -0.837 174.420 175.328 -0.119 0.000 1.570 2 H CA -0.715 55.281 56.048 -0.087 0.000 1.547 2 H CB -1.457 28.293 29.762 -0.020 0.000 1.774 2 H HN 0.300 8.385 8.280 -0.326 0.000 0.542 3 I N 5.564 126.016 120.570 -0.196 0.000 2.389 3 I HA -0.138 3.861 4.170 -0.285 0.000 0.295 3 I C -0.747 175.441 176.117 0.118 0.000 1.117 3 I CA 0.098 61.220 61.300 -0.297 0.000 1.317 3 I CB -0.807 36.625 38.000 -0.947 0.000 1.431 3 I HN 0.253 8.190 8.210 -0.388 0.040 0.521 4 K N 7.471 127.945 120.400 0.124 0.000 2.580 4 K HA -0.239 4.311 4.320 0.181 -0.121 0.278 4 K C 0.183 176.963 176.600 0.299 0.000 0.960 4 K CA 0.912 57.312 56.287 0.189 0.000 0.988 4 K CB 0.021 32.598 32.500 0.128 0.000 0.887 4 K HN -0.335 7.941 8.250 0.043 0.000 0.509 5 K N 2.213 122.717 120.400 0.174 0.000 2.258 5 K HA 0.018 4.351 4.320 0.022 0.000 0.264 5 K C -1.810 174.722 176.600 -0.113 0.000 1.007 5 K CA -1.001 55.299 56.287 0.023 0.000 0.941 5 K CB -0.515 31.991 32.500 0.009 0.000 0.966 5 K HN 0.248 8.579 8.250 0.136 0.000 0.480 6 P HA -0.061 4.268 4.420 -0.152 0.000 0.267 6 P C -0.751 176.495 177.300 -0.091 0.000 1.209 6 P CA 0.087 63.020 63.100 -0.278 0.000 0.763 6 P CB 0.127 31.601 31.700 -0.377 0.000 0.816 7 L N 4.178 125.396 121.223 -0.008 0.000 2.461 7 L HA -0.020 4.328 4.340 0.014 0.000 0.259 7 L C 0.154 177.030 176.870 0.010 0.000 1.248 7 L CA 0.062 54.913 54.840 0.019 0.000 0.823 7 L CB 0.543 42.637 42.059 0.058 0.000 1.111 7 L HN 0.142 8.387 8.230 0.026 0.000 0.516 8 N N -2.452 116.263 118.700 0.024 0.000 2.761 8 N HA 0.102 4.838 4.740 -0.007 0.000 0.283 8 N C 0.331 175.881 175.510 0.066 0.000 1.377 8 N CA -1.151 51.904 53.050 0.008 0.000 0.791 8 N CB 1.303 39.769 38.487 -0.036 0.000 1.540 8 N HN -0.350 8.056 8.380 0.042 0.000 0.539 9 A N -0.898 121.936 122.820 0.023 0.000 1.882 9 A HA -0.299 4.226 4.320 0.342 0.000 0.220 9 A C 2.005 179.684 177.584 0.159 0.000 1.253 9 A CA 3.043 55.156 52.037 0.126 0.000 0.664 9 A CB -0.356 18.543 19.000 -0.168 0.000 0.838 9 A HN 0.360 8.455 8.150 -0.091 0.000 0.460 10 F N -3.719 116.097 119.950 -0.223 0.000 2.325 10 F HA -0.125 4.315 4.527 -0.145 0.000 0.299 10 F C 2.105 177.914 175.800 0.015 0.000 1.090 10 F CA 2.621 60.524 58.000 -0.162 0.000 1.392 10 F CB -0.435 38.408 39.000 -0.260 0.000 1.053 10 F HN -0.030 8.670 8.300 0.257 -0.246 0.521 11 M N -0.325 119.389 119.600 0.189 0.000 2.175 11 M HA -0.297 4.258 4.480 0.126 0.000 0.264 11 M C 2.262 178.656 176.300 0.158 0.000 1.063 11 M CA 1.087 56.470 55.300 0.138 0.000 1.119 11 M CB -1.343 31.313 32.600 0.093 0.000 1.377 11 M HN -0.668 7.770 8.290 0.163 -0.050 0.415 12 L N -0.895 120.459 121.223 0.217 0.000 2.027 12 L HA -0.415 4.043 4.340 0.198 0.000 0.206 12 L C 1.890 178.971 176.870 0.352 0.000 1.074 12 L CA 2.905 57.914 54.840 0.281 0.000 0.745 12 L CB -0.981 41.294 42.059 0.360 0.000 0.898 12 L HN -0.102 8.181 8.230 0.225 0.081 0.433 13 Y N 0.256 120.649 120.300 0.155 0.000 2.114 13 Y HA -0.406 4.241 4.550 0.162 0.000 0.282 13 Y C 1.998 177.910 175.900 0.021 0.000 1.165 13 Y CA 2.769 60.858 58.100 -0.019 0.000 1.148 13 Y CB -0.199 38.016 38.460 -0.409 0.000 0.972 13 Y HN 0.241 8.713 8.280 0.319 0.000 0.504 14 M N -0.079 119.554 119.600 0.056 0.000 2.115 14 M HA -0.662 3.751 4.480 -0.111 0.000 0.258 14 M C 1.948 178.242 176.300 -0.009 0.000 1.071 14 M CA 4.624 59.914 55.300 -0.016 0.000 1.100 14 M CB -0.133 32.500 32.600 0.054 0.000 1.292 14 M HN 0.448 8.720 8.290 0.158 0.113 0.415 15 K N -2.756 117.675 120.400 0.052 0.000 2.107 15 K HA -0.416 3.924 4.320 0.033 0.000 0.211 15 K C 2.753 179.372 176.600 0.031 0.000 1.049 15 K CA 3.133 59.449 56.287 0.048 0.000 0.927 15 K CB -0.390 32.156 32.500 0.076 0.000 0.714 15 K HN 0.049 8.243 8.250 0.087 0.108 0.452 16 E N -1.567 118.661 120.200 0.046 0.000 2.005 16 E HA -0.180 4.190 4.350 0.035 0.000 0.191 16 E C 2.714 179.285 176.600 -0.049 0.000 0.987 16 E CA 2.319 58.737 56.400 0.030 0.000 0.814 16 E CB 0.348 30.114 29.700 0.111 0.000 0.772 16 E HN -0.130 8.278 8.360 0.092 0.008 0.453 17 M N -1.843 117.657 119.600 -0.166 0.000 2.388 17 M HA -0.106 4.284 4.480 -0.150 0.000 0.265 17 M C 1.885 178.073 176.300 -0.187 0.000 1.088 17 M CA 2.573 57.726 55.300 -0.245 0.000 1.134 17 M CB 0.563 32.826 32.600 -0.561 0.000 1.384 17 M HN 0.175 8.333 8.290 -0.219 0.000 0.447 18 R N 0.169 120.575 120.500 -0.157 0.000 2.091 18 R HA -0.426 3.849 4.340 -0.108 0.000 0.238 18 R C 1.370 177.635 176.300 -0.058 0.000 1.136 18 R CA 3.927 59.969 56.100 -0.096 0.000 0.959 18 R CB -0.208 30.058 30.300 -0.058 0.000 0.856 18 R HN 0.506 8.570 8.270 -0.160 0.110 0.437 19 A N -2.740 120.053 122.820 -0.045 0.000 1.892 19 A HA -0.331 3.976 4.320 -0.021 0.000 0.218 19 A C 1.924 179.489 177.584 -0.032 0.000 1.188 19 A CA 3.354 55.374 52.037 -0.028 0.000 0.631 19 A CB -1.195 17.794 19.000 -0.018 0.000 0.822 19 A HN 0.421 8.543 8.150 -0.046 0.000 0.447 20 N N -1.740 116.933 118.700 -0.044 0.000 2.043 20 N HA -0.279 4.445 4.740 -0.027 0.000 0.193 20 N C 2.028 177.514 175.510 -0.040 0.000 1.037 20 N CA 3.043 56.069 53.050 -0.040 0.000 0.851 20 N CB -0.082 38.376 38.487 -0.048 0.000 1.027 20 N HN -0.738 7.507 8.380 -0.059 0.100 0.422 21 V N 0.578 120.459 119.914 -0.055 0.000 2.252 21 V HA -0.515 3.584 4.120 -0.035 0.000 0.249 21 V C 1.963 178.042 176.094 -0.025 0.000 1.056 21 V CA 4.794 67.069 62.300 -0.042 0.000 1.022 21 V CB -0.845 30.947 31.823 -0.051 0.000 0.641 21 V HN 0.295 8.331 8.190 -0.079 0.107 0.445 22 V N -0.764 119.136 119.914 -0.024 0.000 2.392 22 V HA -0.273 4.021 4.120 -0.011 -0.181 0.249 22 V C 2.120 178.207 176.094 -0.012 0.000 1.059 22 V CA 3.635 65.926 62.300 -0.015 0.000 1.051 22 V CB -1.117 30.698 31.823 -0.013 0.000 0.658 22 V HN 0.265 8.436 8.190 -0.031 0.000 0.455 23 A N -0.812 122.000 122.820 -0.014 0.000 1.873 23 A HA -0.293 4.022 4.320 -0.008 0.000 0.215 23 A C 1.455 179.034 177.584 -0.009 0.000 1.186 23 A CA 2.652 54.683 52.037 -0.010 0.000 0.616 23 A CB -0.299 18.695 19.000 -0.011 0.000 0.823 23 A HN -0.099 7.957 8.150 -0.018 0.083 0.442 24 E N -1.845 118.349 120.200 -0.011 0.000 2.028 24 E HA -0.177 4.169 4.350 -0.006 0.000 0.190 24 E C 1.147 177.744 176.600 -0.005 0.000 0.984 24 E CA 1.733 58.128 56.400 -0.008 0.000 0.800 24 E CB 0.633 30.328 29.700 -0.009 0.000 0.758 24 E HN -0.107 8.138 8.360 -0.015 0.106 0.448 25 S N -1.195 114.501 115.700 -0.006 0.000 2.686 25 S HA 0.128 4.597 4.470 -0.002 0.000 0.270 25 S C 0.913 175.512 174.600 -0.003 0.000 1.194 25 S CA -0.245 57.953 58.200 -0.003 0.000 0.990 25 S CB 1.436 64.634 63.200 -0.003 0.000 1.029 25 S HN -0.077 8.120 8.310 -0.009 0.108 0.560 26 T N -5.796 108.758 114.554 -0.001 0.000 3.088 26 T HA 0.003 4.352 4.350 -0.001 0.000 0.259 26 T C 0.865 175.564 174.700 -0.001 0.000 1.122 26 T CA 0.446 62.546 62.100 -0.001 0.000 1.095 26 T CB -0.214 68.654 68.868 0.000 0.000 0.930 26 T HN -0.086 8.154 8.240 -0.000 0.000 0.508 27 L N 2.508 123.730 121.223 -0.001 0.000 2.439 27 L HA 0.147 4.488 4.340 0.001 0.000 0.261 27 L C 0.244 177.113 176.870 -0.001 0.000 1.153 27 L CA 0.282 55.122 54.840 0.000 0.000 0.808 27 L CB 0.846 42.906 42.059 0.002 0.000 1.126 27 L HN -0.443 7.731 8.230 -0.001 0.056 0.460 28 K N -1.007 119.393 120.400 -0.000 0.000 2.658 28 K HA 0.024 4.343 4.320 -0.002 0.000 0.202 28 K C -0.704 175.897 176.600 0.001 0.000 1.563 28 K CA 0.619 56.905 56.287 -0.001 0.000 1.129 28 K CB 1.458 33.957 32.500 -0.001 0.000 1.507 28 K HN 0.254 8.505 8.250 0.001 0.000 0.581 29 E N 2.291 122.493 120.200 0.002 0.000 2.614 29 E HA -0.164 4.188 4.350 0.002 0.000 0.245 29 E C 0.900 177.503 176.600 0.006 0.000 1.039 29 E CA 0.871 57.273 56.400 0.003 0.000 0.948 29 E CB -0.561 29.141 29.700 0.003 0.000 0.937 29 E HN -0.259 8.102 8.360 0.002 0.000 0.498 30 S N 6.224 121.928 115.700 0.006 0.000 2.368 30 S HA -0.439 4.036 4.470 0.009 0.000 0.226 30 S C 1.666 176.274 174.600 0.014 0.000 1.044 30 S CA 3.728 61.934 58.200 0.009 0.000 1.062 30 S CB 0.018 63.224 63.200 0.008 0.000 0.931 30 S HN 0.412 8.725 8.310 0.004 0.000 0.440 31 A N -0.497 122.329 122.820 0.011 0.000 1.908 31 A HA -0.213 4.116 4.320 0.016 0.000 0.218 31 A C 1.916 179.511 177.584 0.019 0.000 1.181 31 A CA 2.787 54.832 52.037 0.013 0.000 0.627 31 A CB -0.974 18.030 19.000 0.007 0.000 0.818 31 A HN 0.321 8.476 8.150 0.007 0.000 0.445 32 A N -0.764 122.066 122.820 0.016 0.000 1.855 32 A HA -0.233 4.099 4.320 0.020 0.000 0.215 32 A C 2.067 179.665 177.584 0.025 0.000 1.191 32 A CA 2.801 54.849 52.037 0.018 0.000 0.613 32 A CB -0.655 18.352 19.000 0.012 0.000 0.829 32 A HN -0.454 7.595 8.150 0.012 0.108 0.442 33 I N -1.632 118.950 120.570 0.019 0.000 2.315 33 I HA -0.526 3.653 4.170 0.015 0.000 0.251 33 I C 1.837 177.974 176.117 0.034 0.000 1.125 33 I CA 3.179 64.490 61.300 0.018 0.000 1.392 33 I CB -1.187 36.817 38.000 0.007 0.000 1.065 33 I HN 0.318 8.536 8.210 0.014 0.000 0.424 34 N N -0.466 118.261 118.700 0.045 0.000 2.250 34 N HA -0.233 4.557 4.740 0.084 0.000 0.181 34 N C 2.545 178.117 175.510 0.103 0.000 1.017 34 N CA 2.984 56.078 53.050 0.074 0.000 0.866 34 N CB -0.488 38.035 38.487 0.061 0.000 0.985 34 N HN 0.532 8.724 8.380 0.034 0.208 0.429 35 Q N 1.356 121.203 119.800 0.078 0.000 2.079 35 Q HA -0.276 4.129 4.340 0.108 0.000 0.200 35 Q C 2.357 178.419 176.000 0.105 0.000 0.974 35 Q CA 3.215 59.071 55.803 0.088 0.000 0.840 35 Q CB 0.022 28.793 28.738 0.056 0.000 0.898 35 Q HN -0.581 7.630 8.270 0.055 0.091 0.430 36 I N 0.871 121.488 120.570 0.078 0.000 2.091 36 I HA -0.594 3.619 4.170 0.073 0.000 0.239 36 I C 1.700 177.890 176.117 0.121 0.000 1.061 36 I CA 4.405 65.751 61.300 0.075 0.000 1.317 36 I CB -0.141 37.882 38.000 0.039 0.000 1.031 36 I HN 0.355 8.538 8.210 0.058 0.062 0.401 37 L N -1.467 119.828 121.223 0.120 0.000 2.042 37 L HA -0.477 3.943 4.340 0.134 0.000 0.210 37 L C 2.241 179.329 176.870 0.363 0.000 1.076 37 L CA 3.315 58.266 54.840 0.184 0.000 0.749 37 L CB -0.737 41.392 42.059 0.117 0.000 0.893 37 L HN 0.317 8.488 8.230 0.083 0.109 0.432 38 G N -1.544 107.462 108.800 0.343 0.000 2.529 38 G HA2 -0.459 3.855 3.960 0.590 0.000 0.219 38 G HA3 -0.459 3.720 3.960 0.321 -0.026 0.219 38 G C 1.042 176.241 174.900 0.500 0.000 1.177 38 G CA 2.014 47.372 45.100 0.429 0.000 0.773 38 G HN 0.392 8.652 8.290 0.255 0.183 0.573 39 R N 2.049 122.746 120.500 0.327 0.000 2.080 39 R HA -0.323 4.106 4.340 0.147 0.000 0.236 39 R C 2.723 179.258 176.300 0.392 0.000 1.137 39 R CA 2.724 58.978 56.100 0.258 0.000 0.943 39 R CB -0.335 30.020 30.300 0.091 0.000 0.846 39 R HN 0.114 8.451 8.270 0.231 0.071 0.431 40 R N -1.772 118.925 120.500 0.328 0.000 2.193 40 R HA -0.279 4.193 4.340 0.220 0.000 0.229 40 R C 2.660 179.180 176.300 0.366 0.000 1.110 40 R CA 2.834 59.120 56.100 0.309 0.000 0.988 40 R CB -0.661 29.774 30.300 0.225 0.000 0.871 40 R HN 0.288 8.615 8.270 0.276 0.109 0.458 41 W N 1.628 123.032 121.300 0.175 0.000 2.325 41 W HA -0.371 3.824 4.660 -0.776 0.000 0.299 41 W C 1.439 177.861 176.519 -0.163 0.000 1.215 41 W CA 3.849 61.020 57.345 -0.291 0.000 1.244 41 W CB -0.288 28.930 29.460 -0.403 0.000 1.140 41 W HN 0.661 9.178 8.180 0.596 0.020 0.523 42 H N -3.982 115.148 119.070 0.100 0.000 2.518 42 H HA -0.252 4.349 4.556 0.075 0.000 0.289 42 H C 0.628 175.919 175.328 -0.062 0.000 1.051 42 H CA 2.887 58.964 56.048 0.048 0.000 1.280 42 H CB -0.436 29.392 29.762 0.110 0.000 1.380 42 H HN -0.131 8.379 8.280 0.614 0.138 0.566 43 A N -2.453 120.378 122.820 0.018 0.000 2.119 43 A HA -0.062 4.260 4.320 0.004 0.000 0.216 43 A C 0.095 177.592 177.584 -0.145 0.000 1.152 43 A CA 0.288 52.308 52.037 -0.028 0.000 0.708 43 A CB 0.672 19.685 19.000 0.022 0.000 0.805 43 A HN -0.434 7.569 8.150 0.052 0.178 0.460 44 L N -0.447 120.565 121.223 -0.352 0.000 2.410 44 L HA -0.179 4.109 4.340 -0.296 -0.126 0.273 44 L C 0.389 177.075 176.870 -0.307 0.000 1.144 44 L CA -0.251 54.323 54.840 -0.443 0.000 0.863 44 L CB -0.095 41.398 42.059 -0.943 0.000 1.140 44 L HN -0.408 7.366 8.230 -0.481 0.168 0.463 45 S N 4.985 120.574 115.700 -0.185 0.000 2.572 45 S HA -0.119 4.292 4.470 -0.098 0.000 0.267 45 S C 1.003 175.528 174.600 -0.125 0.000 1.361 45 S CA 0.467 58.595 58.200 -0.120 0.000 1.009 45 S CB 1.719 64.873 63.200 -0.076 0.000 0.888 45 S HN 0.642 9.265 8.310 -0.158 -0.408 0.553 46 R N 2.436 122.891 120.500 -0.074 0.000 2.119 46 R HA -0.413 3.900 4.340 -0.045 0.000 0.246 46 R C 2.288 178.570 176.300 -0.030 0.000 1.146 46 R CA 4.568 60.641 56.100 -0.046 0.000 0.962 46 R CB -0.496 29.787 30.300 -0.028 0.000 0.863 46 R HN 0.830 9.065 8.270 -0.058 0.000 0.442 47 E N -1.317 118.863 120.200 -0.034 0.000 2.031 47 E HA -0.263 4.084 4.350 -0.004 0.000 0.193 47 E C 2.409 178.994 176.600 -0.024 0.000 0.994 47 E CA 3.527 59.915 56.400 -0.021 0.000 0.800 47 E CB -0.879 28.806 29.700 -0.025 0.000 0.752 47 E HN 0.404 8.731 8.360 -0.041 0.008 0.447 48 E N -0.576 119.586 120.200 -0.064 0.000 2.085 48 E HA -0.424 3.886 4.350 -0.066 0.000 0.194 48 E C 2.733 179.307 176.600 -0.043 0.000 0.994 48 E CA 2.896 59.247 56.400 -0.082 0.000 0.801 48 E CB -0.221 29.398 29.700 -0.134 0.000 0.743 48 E HN -0.510 7.803 8.360 -0.079 0.000 0.453 49 Q N -0.958 118.776 119.800 -0.110 0.000 2.002 49 Q HA -0.392 3.859 4.340 -0.148 0.000 0.204 49 Q C 2.701 178.985 176.000 0.474 0.000 0.988 49 Q CA 2.985 58.835 55.803 0.078 0.000 0.843 49 Q CB -0.079 28.703 28.738 0.073 0.000 0.908 49 Q HN 0.165 8.339 8.270 -0.161 0.000 0.420 50 A N -0.021 122.962 122.820 0.272 0.000 1.927 50 A HA -0.469 4.081 4.320 0.383 0.000 0.220 50 A C 1.428 179.185 177.584 0.288 0.000 1.185 50 A CA 3.432 55.643 52.037 0.290 0.000 0.639 50 A CB -0.743 18.319 19.000 0.103 0.000 0.820 50 A HN 0.417 8.528 8.150 0.122 0.113 0.451 51 K N -1.991 118.471 120.400 0.104 0.000 2.089 51 K HA -0.436 3.870 4.320 -0.024 0.000 0.210 51 K C 2.032 178.546 176.600 -0.142 0.000 1.048 51 K CA 3.128 59.378 56.287 -0.061 0.000 0.926 51 K CB -0.467 31.923 32.500 -0.183 0.000 0.714 51 K HN 0.009 8.298 8.250 0.070 0.004 0.448 52 Y N -2.241 118.132 120.300 0.121 0.000 2.274 52 Y HA -0.338 4.225 4.550 0.023 0.000 0.290 52 Y C 2.282 178.088 175.900 -0.157 0.000 1.145 52 Y CA 3.654 61.762 58.100 0.013 0.000 1.203 52 Y CB -0.274 38.234 38.460 0.081 0.000 0.984 52 Y HN -0.055 8.220 8.280 0.201 0.125 0.533 53 Y N -1.878 118.555 120.300 0.221 0.000 2.263 53 Y HA -0.394 4.259 4.550 0.171 0.000 0.292 53 Y C 2.715 178.666 175.900 0.086 0.000 1.130 53 Y CA 3.506 61.699 58.100 0.155 0.000 1.179 53 Y CB -0.560 37.983 38.460 0.139 0.000 0.998 53 Y HN 0.003 8.407 8.280 0.463 0.153 0.532 54 E N 0.201 120.486 120.200 0.142 0.000 2.012 54 E HA -0.399 3.999 4.350 0.079 0.000 0.197 54 E C 2.169 178.782 176.600 0.022 0.000 1.007 54 E CA 2.673 59.113 56.400 0.067 0.000 0.816 54 E CB -0.658 29.066 29.700 0.040 0.000 0.762 54 E HN -0.412 8.057 8.360 0.181 0.000 0.451 55 L N -0.478 120.730 121.223 -0.024 0.000 1.997 55 L HA -0.436 3.892 4.340 -0.020 0.000 0.216 55 L C 2.044 178.918 176.870 0.007 0.000 1.074 55 L CA 3.409 58.230 54.840 -0.031 0.000 0.763 55 L CB -1.111 40.888 42.059 -0.100 0.000 0.890 55 L HN 0.357 8.553 8.230 -0.056 0.000 0.434 56 A N -1.623 121.200 122.820 0.005 0.000 1.892 56 A HA -0.420 3.915 4.320 0.025 0.000 0.218 56 A C 2.241 179.837 177.584 0.020 0.000 1.188 56 A CA 3.237 55.279 52.037 0.008 0.000 0.631 56 A CB -0.733 18.242 19.000 -0.041 0.000 0.822 56 A HN 0.602 8.626 8.150 -0.014 0.119 0.447 57 R N -2.340 118.179 120.500 0.031 0.000 2.092 57 R HA -0.323 4.039 4.340 0.036 0.000 0.231 57 R C 2.638 178.964 176.300 0.042 0.000 1.119 57 R CA 3.403 59.527 56.100 0.040 0.000 0.970 57 R CB -0.175 30.157 30.300 0.052 0.000 0.864 57 R HN -0.384 7.825 8.270 0.034 0.082 0.440 58 K N -0.465 119.958 120.400 0.037 0.000 2.032 58 K HA -0.299 4.045 4.320 0.041 0.000 0.209 58 K C 2.447 179.081 176.600 0.057 0.000 1.048 58 K CA 2.553 58.864 56.287 0.040 0.000 0.927 58 K CB -1.056 31.460 32.500 0.027 0.000 0.712 58 K HN 0.323 8.403 8.250 0.030 0.187 0.441 59 E N -0.818 119.417 120.200 0.059 0.000 2.058 59 E HA -0.348 4.060 4.350 0.097 0.000 0.194 59 E C 2.384 179.047 176.600 0.106 0.000 0.997 59 E CA 3.012 59.462 56.400 0.083 0.000 0.801 59 E CB -0.407 29.335 29.700 0.070 0.000 0.746 59 E HN 0.309 8.588 8.360 0.045 0.108 0.450 60 R N 0.306 120.847 120.500 0.068 0.000 2.080 60 R HA -0.471 3.890 4.340 0.035 0.000 0.236 60 R C 2.452 178.825 176.300 0.122 0.000 1.137 60 R CA 3.859 59.998 56.100 0.065 0.000 0.943 60 R CB -0.125 30.190 30.300 0.026 0.000 0.846 60 R HN 0.326 8.516 8.270 0.046 0.109 0.431 61 Q N -1.300 118.556 119.800 0.093 0.000 2.030 61 Q HA -0.384 4.008 4.340 0.087 0.000 0.204 61 Q C 2.670 178.737 176.000 0.112 0.000 0.986 61 Q CA 3.260 59.116 55.803 0.089 0.000 0.843 61 Q CB -0.165 28.609 28.738 0.061 0.000 0.904 61 Q HN 0.174 8.378 8.270 0.072 0.109 0.420 62 L N -0.261 121.031 121.223 0.114 0.000 1.971 62 L HA -0.474 3.912 4.340 0.077 0.000 0.215 62 L C 1.357 178.335 176.870 0.179 0.000 1.072 62 L CA 3.354 58.264 54.840 0.117 0.000 0.758 62 L CB -0.597 41.529 42.059 0.111 0.000 0.889 62 L HN 0.325 8.507 8.230 0.101 0.109 0.433 63 H N -0.572 118.584 119.070 0.144 0.000 2.289 63 H HA -0.480 4.281 4.556 0.343 0.000 0.294 63 H C 2.499 177.979 175.328 0.254 0.000 1.095 63 H CA 4.304 60.496 56.048 0.240 0.000 1.256 63 H CB 0.235 30.109 29.762 0.188 0.000 1.359 63 H HN 0.239 8.595 8.280 0.311 0.110 0.487 64 M N -2.166 117.624 119.600 0.315 0.000 2.213 64 M HA -0.387 4.381 4.480 0.252 -0.137 0.263 64 M C 2.406 178.774 176.300 0.114 0.000 1.062 64 M CA 3.959 59.386 55.300 0.212 0.000 1.105 64 M CB 0.110 32.806 32.600 0.161 0.000 1.385 64 M HN 0.194 8.673 8.290 0.315 0.000 0.417 65 Q N -0.780 119.065 119.800 0.074 0.000 2.033 65 Q HA -0.238 4.111 4.340 0.014 0.000 0.196 65 Q C 2.430 178.386 176.000 -0.073 0.000 0.970 65 Q CA 2.691 58.500 55.803 0.010 0.000 0.828 65 Q CB 0.163 28.907 28.738 0.010 0.000 0.895 65 Q HN -0.169 8.037 8.270 0.102 0.125 0.440 66 L N -2.656 118.486 121.223 -0.136 0.000 2.081 66 L HA -0.300 3.804 4.340 -0.394 0.000 0.212 66 L C 0.677 177.091 176.870 -0.760 0.000 1.080 66 L CA 2.722 57.295 54.840 -0.445 0.000 0.754 66 L CB 0.844 42.641 42.059 -0.437 0.000 0.893 66 L HN 0.000 8.205 8.230 -0.041 0.000 0.433 67 Y N -5.114 115.157 120.300 -0.049 0.000 2.681 67 Y HA 0.357 4.899 4.550 -0.014 0.000 0.347 67 Y C -2.159 173.780 175.900 0.065 0.000 1.029 67 Y CA -3.300 54.790 58.100 -0.016 0.000 1.279 67 Y CB -0.324 38.091 38.460 -0.076 0.000 1.096 67 Y HN -0.038 8.129 8.280 -0.004 0.110 0.580 68 P HA -0.168 4.458 4.420 0.093 -0.149 0.242 68 P C 0.307 177.704 177.300 0.162 0.000 1.116 68 P CA 0.928 64.098 63.100 0.117 0.000 0.954 68 P CB -0.507 31.236 31.700 0.071 0.000 0.908 69 G N 2.952 111.844 108.800 0.153 0.000 2.203 69 G HA2 -0.343 3.672 3.960 0.093 0.000 0.263 69 G HA3 -0.343 3.670 3.960 0.089 0.000 0.263 69 G C -0.121 174.867 174.900 0.146 0.000 1.012 69 G CA -0.265 44.907 45.100 0.120 0.000 0.749 69 G HN -0.046 8.333 8.290 0.147 0.000 0.512 70 W N 0.847 122.212 121.300 0.108 0.000 2.489 70 W HA -0.227 4.473 4.660 0.067 0.000 0.327 70 W C -2.106 174.504 176.519 0.152 0.000 1.436 70 W CA 0.437 57.839 57.345 0.095 0.000 1.315 70 W CB 0.312 29.787 29.460 0.025 0.000 1.373 70 W HN 0.128 8.389 8.180 0.366 0.138 0.557 71 S N 6.915 121.924 115.700 -1.151 0.000 2.586 71 S HA 0.042 4.211 4.470 -0.503 0.000 0.274 71 S C 0.024 173.922 174.600 -1.170 0.000 1.281 71 S CA -0.457 57.207 58.200 -0.893 0.000 1.035 71 S CB 1.450 64.295 63.200 -0.593 0.000 0.962 71 S HN -0.305 7.261 8.310 -1.240 0.000 0.512 72 A N 2.283 124.769 122.820 -0.556 0.000 1.958 72 A HA -0.224 3.957 4.320 -0.232 0.000 0.221 72 A C 0.349 177.855 177.584 -0.129 0.000 1.178 72 A CA 2.267 54.126 52.037 -0.296 0.000 0.642 72 A CB -0.162 18.729 19.000 -0.183 0.000 0.816 72 A HN 0.392 8.295 8.150 -0.412 0.000 0.453 73 R N -1.128 119.276 120.500 -0.159 0.000 3.572 73 R HA -0.116 4.347 4.340 0.206 0.000 0.186 73 R C -0.212 176.300 176.300 0.354 0.000 1.727 73 R CA -1.204 54.955 56.100 0.098 0.000 1.267 73 R CB -2.602 27.722 30.300 0.040 0.000 1.318 73 R HN 0.009 8.065 8.270 -0.316 0.025 0.718 74 D N -1.091 119.603 120.400 0.491 0.000 2.333 74 D HA -0.081 4.949 4.640 0.651 0.000 0.208 74 D C -0.640 175.910 176.300 0.416 0.000 0.984 74 D CA 1.268 55.607 54.000 0.566 0.000 0.873 74 D CB 0.878 42.004 40.800 0.543 0.000 0.935 74 D HN 0.366 8.899 8.370 0.373 0.061 0.521 75 N N -2.810 116.060 118.700 0.283 0.000 2.162 75 N HA 0.047 4.890 4.740 0.173 0.000 0.232 75 N C -1.589 173.988 175.510 0.110 0.000 1.361 75 N CA -0.019 53.125 53.050 0.157 0.000 0.786 75 N CB 2.719 41.221 38.487 0.025 0.000 1.290 75 N HN -0.115 8.402 8.380 0.279 0.031 0.505 76 Y N 2.581 122.922 120.300 0.070 0.000 2.770 76 Y HA -0.297 4.264 4.550 0.019 0.000 0.342 76 Y C 0.375 176.289 175.900 0.023 0.000 1.221 76 Y CA 2.123 60.242 58.100 0.031 0.000 1.560 76 Y CB -0.366 38.104 38.460 0.016 0.000 1.213 76 Y HN -0.339 8.130 8.280 0.316 0.000 0.525 77 G N 6.135 114.609 108.800 -0.543 0.000 2.253 77 G HA2 -0.499 3.210 3.960 -0.418 0.000 0.251 77 G HA3 -0.499 3.316 3.960 -0.241 0.000 0.251 77 G C 1.253 176.064 174.900 -0.149 0.000 0.998 77 G CA 0.812 45.707 45.100 -0.341 0.000 0.621 77 G HN 0.176 8.059 8.290 -0.678 0.000 0.524 78 K N 1.644 121.993 120.400 -0.085 0.000 2.296 78 K HA -0.106 4.199 4.320 -0.026 0.000 0.200 78 K C 0.209 176.772 176.600 -0.062 0.000 1.048 78 K CA 0.343 56.607 56.287 -0.039 0.000 0.966 78 K CB 0.035 32.540 32.500 0.009 0.000 0.754 78 K HN 0.112 8.111 8.250 -0.076 0.205 0.466 79 K N 0.295 120.642 120.400 -0.088 0.000 2.484 79 K HA -0.189 4.085 4.320 -0.077 0.000 0.280 79 K C -0.157 176.401 176.600 -0.070 0.000 1.013 79 K CA 0.665 56.903 56.287 -0.082 0.000 1.029 79 K CB 0.302 32.750 32.500 -0.087 0.000 0.902 79 K HN -0.447 7.704 8.250 -0.110 0.033 0.481 80 K N 4.737 125.105 120.400 -0.053 0.000 2.715 80 K HA -0.034 4.373 4.320 -0.041 -0.112 0.248 80 K C -0.314 176.261 176.600 -0.042 0.000 1.276 80 K CA -0.717 55.545 56.287 -0.042 0.000 1.209 80 K CB -1.453 31.029 32.500 -0.031 0.000 1.509 80 K HN 0.270 8.489 8.250 -0.052 0.000 0.261 81 K N 2.430 122.799 120.400 -0.052 0.000 2.319 81 K HA -0.257 4.034 4.320 -0.048 0.000 0.277 81 K C 0.489 177.066 176.600 -0.038 0.000 1.111 81 K CA 0.585 56.842 56.287 -0.050 0.000 1.093 81 K CB 0.180 32.641 32.500 -0.065 0.000 0.910 81 K HN 0.176 8.317 8.250 -0.063 0.071 0.452 82 R N 7.290 127.771 120.500 -0.031 0.000 2.103 82 R HA -0.342 3.984 4.340 -0.022 0.000 0.242 82 R C 1.219 177.505 176.300 -0.024 0.000 1.142 82 R CA 3.215 59.301 56.100 -0.024 0.000 0.960 82 R CB -0.301 29.986 30.300 -0.021 0.000 0.858 82 R HN 0.553 8.804 8.270 -0.032 0.000 0.439 83 K N -3.624 116.760 120.400 -0.026 0.000 2.074 83 K HA -0.363 3.945 4.320 -0.020 0.000 0.209 83 K C 1.579 178.165 176.600 -0.024 0.000 1.048 83 K CA 2.852 59.124 56.287 -0.024 0.000 0.926 83 K CB -0.338 32.145 32.500 -0.027 0.000 0.713 83 K HN 0.011 8.235 8.250 -0.029 0.009 0.444 84 R N -0.868 119.614 120.500 -0.030 0.000 2.055 84 R HA -0.189 4.136 4.340 -0.025 0.000 0.226 84 R C 2.339 178.625 176.300 -0.023 0.000 1.135 84 R CA 2.166 58.249 56.100 -0.028 0.000 0.959 84 R CB 0.485 30.762 30.300 -0.039 0.000 0.854 84 R HN -0.340 7.774 8.270 -0.034 0.136 0.431 85 E N -0.175 120.011 120.200 -0.023 0.000 2.676 85 E HA -0.012 4.328 4.350 -0.016 0.000 0.318 85 E C -1.145 175.445 176.600 -0.016 0.000 1.514 85 E CA -0.299 56.090 56.400 -0.019 0.000 1.667 85 E CB -1.878 27.810 29.700 -0.020 0.000 1.336 85 E HN -0.128 8.108 8.360 -0.028 0.108 0.492 86 K N 0.000 120.391 120.400 -0.014 0.000 2.780 86 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 86 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 86 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 86 K HN 0.000 8.154 8.250 -0.015 0.087 0.543