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 2al3_1_A DATA FIRST_RESID 10 DATA SEQUENCE SAVSVLAPNG RRHTVKVTPS TVLLQVLEDT CRRQDFNPSE YDLKFQRTVL DATA SEQUENCE DLSLQWRFAN LPNNAKLEMV PVSRSR 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 10 S HA 0.000 4.465 4.470 -0.008 0.000 0.000 10 S C 0.000 174.526 174.600 -0.124 0.000 0.000 10 S CA 0.000 58.066 58.200 -0.222 0.000 0.000 10 S CB 0.000 62.673 63.200 -0.878 0.000 0.000 11 A N 2.321 125.188 122.820 0.079 0.000 2.520 11 A HA 0.258 4.586 4.320 0.013 0.000 0.298 11 A C -2.494 175.196 177.584 0.177 0.000 1.051 11 A CA -0.969 51.113 52.037 0.075 0.000 0.690 11 A CB 3.246 22.262 19.000 0.028 0.000 1.281 11 A HN 0.900 9.107 8.150 0.282 0.112 0.402 12 V N 0.736 120.714 119.914 0.106 0.000 2.628 12 V HA 0.331 4.660 4.120 0.049 -0.179 0.306 12 V C -1.551 174.520 176.094 -0.038 0.000 1.045 12 V CA -1.585 60.752 62.300 0.062 0.000 0.905 12 V CB 4.795 36.680 31.823 0.105 0.000 0.997 12 V HN 0.182 8.305 8.190 0.054 0.099 0.436 13 S N 4.501 120.150 115.700 -0.084 0.000 2.538 13 S HA 0.320 4.699 4.470 -0.151 0.000 0.288 13 S C -2.050 172.449 174.600 -0.168 0.000 1.108 13 S CA -1.477 56.647 58.200 -0.127 0.000 0.971 13 S CB 1.530 64.678 63.200 -0.087 0.000 1.041 13 S HN 1.163 9.299 8.310 -0.095 0.117 0.483 14 V N 6.063 125.791 119.914 -0.309 0.000 2.378 14 V HA 0.750 5.005 4.120 -0.154 -0.228 0.288 14 V C -1.521 174.450 176.094 -0.205 0.000 1.016 14 V CA -2.157 59.951 62.300 -0.320 0.000 0.840 14 V CB 1.143 32.639 31.823 -0.545 0.000 0.994 14 V HN 1.091 8.915 8.190 -0.422 0.112 0.431 15 L N 4.303 125.502 121.223 -0.040 0.000 2.264 15 L HA 0.508 4.878 4.340 0.050 0.000 0.287 15 L C -1.929 174.988 176.870 0.080 0.000 1.039 15 L CA -1.381 53.479 54.840 0.033 0.000 0.829 15 L CB -0.019 42.055 42.059 0.025 0.000 1.211 15 L HN 0.548 8.764 8.230 -0.024 0.000 0.427 16 A N 5.118 128.012 122.820 0.124 0.000 2.366 16 A HA 0.420 4.810 4.320 0.116 0.000 0.272 16 A C -0.960 176.673 177.584 0.081 0.000 1.135 16 A CA -2.488 49.616 52.037 0.112 0.000 0.804 16 A CB -0.084 18.976 19.000 0.100 0.000 1.064 16 A HN 1.049 9.202 8.150 0.161 0.094 0.499 17 P HA -0.075 4.379 4.420 0.056 0.000 0.241 17 P C -1.084 176.253 177.300 0.061 0.000 1.191 17 P CA 1.602 64.741 63.100 0.065 0.000 0.771 17 P CB -0.318 31.422 31.700 0.066 0.000 0.929 18 N N -2.129 116.613 118.700 0.070 0.000 2.521 18 N HA -0.117 4.659 4.740 0.061 0.000 0.188 18 N C 1.009 176.547 175.510 0.047 0.000 1.146 18 N CA -0.584 52.505 53.050 0.064 0.000 0.893 18 N CB -1.408 37.129 38.487 0.083 0.000 0.975 18 N HN -0.176 8.194 8.380 0.081 0.059 0.451 19 G N -0.768 108.058 108.800 0.043 0.000 2.134 19 G HA2 -0.304 3.676 3.960 0.033 0.000 0.209 19 G HA3 -0.304 3.673 3.960 0.028 0.000 0.209 19 G C -0.647 174.269 174.900 0.028 0.000 0.993 19 G CA -0.061 45.059 45.100 0.033 0.000 0.669 19 G HN -0.450 7.783 8.290 0.050 0.087 0.519 20 R N 0.411 120.930 120.500 0.032 0.000 2.288 20 R HA 0.180 4.524 4.340 0.007 0.000 0.326 20 R C -1.693 174.654 176.300 0.079 0.000 0.959 20 R CA -1.600 54.510 56.100 0.016 0.000 0.834 20 R CB 1.650 31.921 30.300 -0.048 0.000 1.157 20 R HN -0.046 8.319 8.270 0.044 -0.069 0.470 21 R N 5.315 125.864 120.500 0.082 0.000 2.310 21 R HA 0.204 4.632 4.340 0.146 0.000 0.324 21 R C -0.990 175.406 176.300 0.159 0.000 0.955 21 R CA -0.482 55.687 56.100 0.115 0.000 0.830 21 R CB 1.394 31.727 30.300 0.054 0.000 1.154 21 R HN 0.505 8.804 8.270 0.048 0.000 0.458 22 H N 5.192 124.236 119.070 -0.043 0.000 2.771 22 H HA 0.453 4.984 4.556 -0.042 0.000 0.361 22 H C -2.276 173.028 175.328 -0.041 0.000 1.108 22 H CA -2.301 53.717 56.048 -0.051 0.000 1.201 22 H CB 3.330 33.043 29.762 -0.081 0.000 1.681 22 H HN 0.849 9.270 8.280 0.235 0.000 0.534 23 T N 2.359 116.853 114.554 -0.099 0.000 2.807 23 T HA 0.184 4.477 4.350 -0.226 -0.079 0.279 23 T C -1.417 173.228 174.700 -0.091 0.000 0.993 23 T CA -1.196 60.822 62.100 -0.136 0.000 0.970 23 T CB 1.023 69.850 68.868 -0.069 0.000 0.950 23 T HN 0.107 8.343 8.240 -0.006 0.000 0.441 24 V N 8.042 127.895 119.914 -0.103 0.000 2.487 24 V HA 0.197 4.299 4.120 -0.031 0.000 0.298 24 V C -1.438 174.641 176.094 -0.025 0.000 1.028 24 V CA -2.699 59.571 62.300 -0.049 0.000 0.860 24 V CB 3.234 35.031 31.823 -0.044 0.000 0.991 24 V HN 0.397 8.425 8.190 -0.136 0.080 0.427 25 K N 8.221 128.608 120.400 -0.021 0.000 2.316 25 K HA -0.049 4.355 4.320 -0.007 -0.088 0.289 25 K C -1.368 175.211 176.600 -0.034 0.000 1.070 25 K CA -0.644 55.630 56.287 -0.022 0.000 0.928 25 K CB -1.015 31.466 32.500 -0.032 0.000 1.039 25 K HN 0.226 8.462 8.250 -0.022 0.000 0.480 26 V N 0.151 120.043 119.914 -0.036 0.000 3.113 26 V HA 0.383 4.465 4.120 -0.063 0.000 0.316 26 V C -1.176 174.780 176.094 -0.230 0.000 1.125 26 V CA -2.883 59.377 62.300 -0.068 0.000 1.026 26 V CB 2.621 34.459 31.823 0.026 0.000 1.080 26 V HN -0.245 8.011 8.190 -0.005 -0.068 0.444 27 T N -0.537 113.867 114.554 -0.250 0.000 2.922 27 T HA 0.320 4.388 4.350 -0.470 0.000 0.285 27 T C -0.266 174.021 174.700 -0.688 0.000 1.005 27 T CA -2.616 59.240 62.100 -0.406 0.000 1.061 27 T CB -0.416 68.309 68.868 -0.238 0.000 1.007 27 T HN -0.124 8.025 8.240 -0.151 0.000 0.502 28 P HA 0.010 2.753 4.420 -2.796 0.000 0.233 28 P C -0.986 176.023 177.300 -0.485 0.000 1.167 28 P CA 1.346 63.533 63.100 -1.521 0.000 0.770 28 P CB 0.321 31.310 31.700 -1.185 0.000 0.837 29 S N -7.100 108.427 115.700 -0.289 0.000 2.539 29 S HA 0.039 4.476 4.470 -0.055 0.000 0.221 29 S C -0.142 174.433 174.600 -0.042 0.000 0.987 29 S CA -0.613 57.523 58.200 -0.107 0.000 0.929 29 S CB -0.040 63.099 63.200 -0.101 0.000 0.832 29 S HN -0.329 7.736 8.310 -0.329 0.048 0.492 30 T N 6.033 120.549 114.554 -0.063 0.000 2.889 30 T HA 0.039 4.391 4.350 0.003 0.000 0.291 30 T C -1.132 173.613 174.700 0.074 0.000 0.995 30 T CA 0.590 62.687 62.100 -0.005 0.000 1.092 30 T CB 1.191 70.035 68.868 -0.040 0.000 0.954 30 T HN -0.729 7.232 8.240 -0.151 0.188 0.506 31 V N 2.270 122.232 119.914 0.080 0.000 2.508 31 V HA -0.013 4.196 4.120 0.148 0.000 0.281 31 V C -0.021 176.135 176.094 0.103 0.000 1.041 31 V CA -0.121 62.245 62.300 0.109 0.000 1.016 31 V CB 0.372 32.250 31.823 0.091 0.000 0.984 31 V HN 0.325 8.550 8.190 0.058 0.000 0.478 32 L N 4.565 125.865 121.223 0.128 0.000 2.261 32 L HA -0.300 4.109 4.340 0.116 0.000 0.216 32 L C 1.565 178.488 176.870 0.088 0.000 1.114 32 L CA 3.112 58.020 54.840 0.114 0.000 0.777 32 L CB -1.526 40.606 42.059 0.122 0.000 0.910 32 L HN 0.438 8.759 8.230 0.152 0.000 0.440 33 L N -3.136 118.135 121.223 0.081 0.000 2.017 33 L HA -0.290 4.093 4.340 0.072 0.000 0.208 33 L C 1.454 178.361 176.870 0.062 0.000 1.073 33 L CA 3.865 58.747 54.840 0.069 0.000 0.745 33 L CB -2.001 40.094 42.059 0.060 0.000 0.894 33 L HN -0.053 8.190 8.230 0.086 0.039 0.432 34 Q N -0.256 119.578 119.800 0.057 0.000 2.119 34 Q HA -0.268 4.097 4.340 0.043 0.000 0.201 34 Q C 2.485 178.512 176.000 0.044 0.000 0.972 34 Q CA 2.571 58.401 55.803 0.045 0.000 0.847 34 Q CB -0.742 28.017 28.738 0.036 0.000 0.903 34 Q HN -0.126 8.089 8.270 0.060 0.091 0.433 35 V N -0.208 119.736 119.914 0.050 0.000 2.283 35 V HA -0.234 3.905 4.120 0.033 0.000 0.243 35 V C 1.330 177.455 176.094 0.052 0.000 1.039 35 V CA 2.815 65.142 62.300 0.045 0.000 1.016 35 V CB -0.589 31.265 31.823 0.052 0.000 0.650 35 V HN -0.501 7.648 8.190 0.059 0.077 0.449 36 L N 0.648 121.911 121.223 0.067 0.000 2.046 36 L HA -0.316 4.072 4.340 0.078 0.000 0.208 36 L C 1.858 178.780 176.870 0.086 0.000 1.077 36 L CA 3.511 58.400 54.840 0.082 0.000 0.747 36 L CB -0.677 41.439 42.059 0.095 0.000 0.896 36 L HN 0.902 9.032 8.230 0.072 0.143 0.432 37 E N -1.231 119.014 120.200 0.075 0.000 2.106 37 E HA -0.355 4.048 4.350 0.088 0.000 0.192 37 E C 2.381 179.017 176.600 0.060 0.000 0.984 37 E CA 3.506 59.950 56.400 0.072 0.000 0.806 37 E CB -0.640 29.095 29.700 0.059 0.000 0.750 37 E HN 0.491 8.764 8.360 0.069 0.128 0.458 38 D N 0.143 120.572 120.400 0.047 0.000 2.084 38 D HA -0.148 4.511 4.640 0.032 0.000 0.196 38 D C 2.317 178.634 176.300 0.028 0.000 0.985 38 D CA 3.476 57.495 54.000 0.033 0.000 0.826 38 D CB -0.051 40.763 40.800 0.024 0.000 0.978 38 D HN -0.001 8.197 8.370 0.046 0.200 0.456 39 T N 1.878 116.449 114.554 0.029 0.000 2.833 39 T HA -0.323 4.024 4.350 -0.006 0.000 0.269 39 T C 2.130 176.828 174.700 -0.003 0.000 1.054 39 T CA 4.506 66.611 62.100 0.009 0.000 1.135 39 T CB -0.066 68.817 68.868 0.024 0.000 0.869 39 T HN 0.454 8.603 8.240 0.036 0.112 0.466 40 C N 0.279 119.615 119.300 0.060 0.000 2.440 40 C HA -0.324 4.227 4.460 0.152 0.000 0.278 40 C C 1.904 176.962 174.990 0.113 0.000 1.295 40 C CA 4.370 63.469 59.018 0.134 0.000 1.738 40 C CB 0.019 27.875 27.740 0.193 0.000 1.987 40 C HN 0.484 8.555 8.230 0.073 0.203 0.492 41 R N 0.726 121.270 120.500 0.073 0.000 2.066 41 R HA -0.289 4.096 4.340 0.075 0.000 0.232 41 R C 2.485 178.809 176.300 0.039 0.000 1.131 41 R CA 3.146 59.281 56.100 0.059 0.000 0.955 41 R CB -0.589 29.736 30.300 0.043 0.000 0.851 41 R HN 0.235 8.333 8.270 0.062 0.209 0.432 42 R N -0.721 119.787 120.500 0.013 0.000 2.090 42 R HA -0.123 4.218 4.340 0.001 0.000 0.228 42 R C 1.590 177.868 176.300 -0.036 0.000 1.110 42 R CA 2.304 58.398 56.100 -0.009 0.000 0.973 42 R CB -0.426 29.862 30.300 -0.021 0.000 0.869 42 R HN 0.173 8.450 8.270 0.011 0.000 0.440 43 Q N -1.212 118.543 119.800 -0.075 0.000 2.280 43 Q HA 0.072 4.307 4.340 -0.175 0.000 0.202 43 Q C -1.039 174.966 176.000 0.009 0.000 0.903 43 Q CA -0.589 55.100 55.803 -0.190 0.000 0.948 43 Q CB -0.118 28.319 28.738 -0.501 0.000 1.058 43 Q HN 0.030 8.132 8.270 -0.059 0.133 0.493 44 D N -2.174 118.295 120.400 0.114 0.000 2.894 44 D HA -0.459 4.325 4.640 0.168 -0.043 0.216 44 D C -1.781 174.816 176.300 0.495 0.000 1.245 44 D CA 1.182 55.315 54.000 0.222 0.000 0.728 44 D CB -2.672 38.230 40.800 0.171 0.000 0.924 44 D HN -0.593 7.609 8.370 0.064 0.207 0.395 45 F N -0.355 119.666 119.950 0.118 0.000 2.603 45 F HA 0.167 4.917 4.527 0.372 0.000 0.317 45 F C -1.692 174.253 175.800 0.241 0.000 1.066 45 F CA -1.029 57.124 58.000 0.256 0.000 0.941 45 F CB 3.917 43.000 39.000 0.138 0.000 1.291 45 F HN 0.113 8.495 8.300 0.377 0.144 0.472 46 N N 0.521 119.421 118.700 0.334 0.000 2.272 46 N HA 0.357 5.197 4.740 0.167 0.000 0.305 46 N C -0.984 174.626 175.510 0.167 0.000 1.103 46 N CA -2.721 50.416 53.050 0.146 0.000 0.791 46 N CB 2.448 40.915 38.487 -0.033 0.000 1.356 46 N HN -0.241 8.313 8.380 0.290 0.000 0.486 47 P HA 0.138 4.815 4.420 0.199 -0.138 0.218 47 P C 0.959 178.280 177.300 0.035 0.000 1.152 47 P CA 1.562 64.737 63.100 0.125 0.000 0.826 47 P CB 1.021 32.783 31.700 0.103 0.000 0.790 48 S N -3.986 111.704 115.700 -0.017 0.000 2.537 48 S HA -0.225 4.227 4.470 -0.030 0.000 0.240 48 S C 0.145 174.666 174.600 -0.132 0.000 0.981 48 S CA 1.461 59.628 58.200 -0.055 0.000 0.948 48 S CB -0.458 62.710 63.200 -0.052 0.000 0.759 48 S HN -0.042 8.264 8.310 -0.007 0.000 0.531 49 E N -3.126 116.929 120.200 -0.241 0.000 2.601 49 E HA 0.097 4.202 4.350 -0.330 0.047 0.219 49 E C -0.880 175.328 176.600 -0.653 0.000 0.964 49 E CA -0.282 55.822 56.400 -0.494 0.000 1.050 49 E CB 2.612 31.882 29.700 -0.716 0.000 1.068 49 E HN -0.683 7.361 8.360 -0.200 0.196 0.496 50 Y N -1.631 118.640 120.300 -0.048 0.000 2.470 50 Y HA 0.327 5.011 4.550 -0.008 -0.138 0.341 50 Y C -1.794 174.132 175.900 0.044 0.000 1.021 50 Y CA -1.434 56.667 58.100 0.002 0.000 1.025 50 Y CB 3.649 42.135 38.460 0.043 0.000 1.266 50 Y HN -0.368 7.726 8.280 -0.029 0.168 0.448 51 D N 0.369 120.908 120.400 0.232 0.000 2.671 51 D HA 0.453 5.177 4.640 0.139 0.000 0.232 51 D C -1.654 174.729 176.300 0.139 0.000 1.114 51 D CA -1.068 53.020 54.000 0.147 0.000 0.858 51 D CB 4.857 45.714 40.800 0.094 0.000 1.544 51 D HN 1.269 9.639 8.370 0.256 0.154 0.471 52 L N -0.236 121.055 121.223 0.112 0.000 2.365 52 L HA 1.120 5.787 4.340 0.101 -0.266 0.273 52 L C -0.832 176.090 176.870 0.087 0.000 1.000 52 L CA -2.213 52.687 54.840 0.099 0.000 0.819 52 L CB 1.974 44.090 42.059 0.095 0.000 1.284 52 L HN 0.553 8.844 8.230 0.103 0.000 0.418 53 K N 3.218 123.671 120.400 0.089 0.000 2.525 53 K HA 0.445 5.009 4.320 0.087 -0.192 0.254 53 K C -2.276 174.399 176.600 0.126 0.000 0.934 53 K CA -0.778 55.557 56.287 0.081 0.000 0.802 53 K CB 4.477 36.999 32.500 0.036 0.000 1.295 53 K HN 0.733 9.037 8.250 0.090 0.000 0.433 54 F N 6.855 126.788 119.950 -0.029 0.000 2.496 54 F HA 0.408 4.915 4.527 -0.033 0.000 0.341 54 F C -1.430 174.344 175.800 -0.043 0.000 1.134 54 F CA -1.413 56.561 58.000 -0.043 0.000 0.968 54 F CB 2.550 41.508 39.000 -0.071 0.000 1.205 54 F HN 1.141 9.397 8.300 0.129 0.121 0.436 55 Q N 6.661 126.244 119.800 -0.362 0.000 1.885 55 Q HA -0.534 3.670 4.340 -0.226 0.000 0.356 55 Q C -0.524 175.240 176.000 -0.394 0.000 0.719 55 Q CA 2.814 58.336 55.803 -0.468 0.000 0.957 55 Q CB -0.935 27.323 28.738 -0.801 0.000 2.506 55 Q HN 0.598 8.827 8.270 -0.067 0.000 0.741 56 R N -0.245 119.955 120.500 -0.500 0.000 2.509 56 R HA 0.207 4.422 4.340 -0.209 0.000 0.300 56 R C -0.436 175.700 176.300 -0.272 0.000 0.985 56 R CA -0.793 55.131 56.100 -0.293 0.000 1.092 56 R CB 0.974 31.145 30.300 -0.216 0.000 1.237 56 R HN 0.061 7.896 8.270 -0.725 0.000 0.546 57 T N 3.811 118.136 114.554 -0.383 0.000 2.812 57 T HA 0.200 4.486 4.350 -0.107 0.000 0.282 57 T C -2.067 172.606 174.700 -0.046 0.000 0.990 57 T CA -0.051 61.944 62.100 -0.174 0.000 0.960 57 T CB 2.480 71.279 68.868 -0.114 0.000 0.948 57 T HN 0.223 7.897 8.240 -0.625 0.191 0.438 58 V N 3.547 123.459 119.914 -0.004 0.000 2.649 58 V HA 0.049 4.185 4.120 0.027 0.000 0.292 58 V C -1.629 174.505 176.094 0.066 0.000 1.055 58 V CA -0.244 62.073 62.300 0.028 0.000 1.023 58 V CB 0.869 32.701 31.823 0.014 0.000 0.992 58 V HN 0.242 8.425 8.190 -0.012 0.000 0.480 59 L N 6.283 127.554 121.223 0.079 0.000 2.319 59 L HA 0.332 4.723 4.340 0.085 0.000 0.281 59 L C -1.543 175.375 176.870 0.079 0.000 1.005 59 L CA -0.585 54.307 54.840 0.086 0.000 0.828 59 L CB 0.110 42.227 42.059 0.095 0.000 1.227 59 L HN 1.208 9.409 8.230 0.076 0.075 0.415 60 D N 2.999 123.443 120.400 0.074 0.000 3.561 60 D HA 0.101 4.792 4.640 0.085 0.000 0.302 60 D C 0.669 177.013 176.300 0.074 0.000 1.417 60 D CA -0.543 53.501 54.000 0.073 0.000 0.994 60 D CB 3.243 44.076 40.800 0.056 0.000 1.358 60 D HN 0.052 8.465 8.370 0.073 0.000 0.626 61 L N -2.075 119.186 121.223 0.064 0.000 2.221 61 L HA -0.004 4.378 4.340 0.071 0.000 0.202 61 L C 0.757 177.658 176.870 0.051 0.000 1.074 61 L CA 1.700 56.577 54.840 0.061 0.000 0.795 61 L CB 0.511 42.603 42.059 0.056 0.000 0.960 61 L HN 0.113 8.377 8.230 0.056 0.000 0.458 62 S N -0.594 115.127 115.700 0.034 0.000 2.815 62 S HA -0.021 4.458 4.470 0.014 0.000 0.254 62 S C -0.690 173.918 174.600 0.013 0.000 1.197 62 S CA -0.134 58.073 58.200 0.012 0.000 1.216 62 S CB -0.830 62.364 63.200 -0.009 0.000 0.871 62 S HN -0.129 8.200 8.310 0.032 0.000 0.473 63 L N 2.377 123.631 121.223 0.052 0.000 2.492 63 L HA 0.206 4.580 4.340 0.057 0.000 0.258 63 L C -1.236 175.714 176.870 0.134 0.000 1.028 63 L CA -0.268 54.618 54.840 0.076 0.000 0.900 63 L CB 0.359 42.461 42.059 0.071 0.000 1.191 63 L HN -0.717 7.451 8.230 0.066 0.102 0.459 64 Q N 2.295 122.210 119.800 0.192 0.000 2.299 64 Q HA 0.073 4.551 4.340 0.231 0.000 0.246 64 Q C -0.089 176.108 176.000 0.328 0.000 0.935 64 Q CA 0.178 56.149 55.803 0.280 0.000 0.887 64 Q CB 0.819 29.784 28.738 0.378 0.000 1.223 64 Q HN 0.212 8.586 8.270 0.174 0.000 0.439 65 W N 5.218 126.578 121.300 0.100 0.000 2.358 65 W HA -0.383 4.315 4.660 0.063 0.000 0.303 65 W C 0.842 177.386 176.519 0.041 0.000 1.208 65 W CA 3.538 60.917 57.345 0.056 0.000 1.274 65 W CB 0.303 29.769 29.460 0.011 0.000 1.138 65 W HN 0.182 8.606 8.180 0.406 0.000 0.515 66 R N -4.950 115.779 120.500 0.383 0.000 2.249 66 R HA -0.321 4.175 4.340 0.202 -0.035 0.230 66 R C 0.178 176.414 176.300 -0.105 0.000 1.121 66 R CA 2.356 58.523 56.100 0.112 0.000 0.997 66 R CB -1.155 29.109 30.300 -0.060 0.000 0.867 66 R HN -0.004 8.465 8.270 0.333 0.000 0.465 67 F N -1.052 118.975 119.950 0.129 0.000 2.522 67 F HA 0.152 4.720 4.527 0.068 0.000 0.275 67 F C 1.325 177.148 175.800 0.039 0.000 0.890 67 F CA 0.972 59.016 58.000 0.073 0.000 1.157 67 F CB 1.059 40.095 39.000 0.061 0.000 1.117 67 F HN -0.420 7.898 8.300 0.368 0.202 0.787 68 A N -2.254 120.712 122.820 0.243 0.000 2.131 68 A HA -0.284 4.105 4.320 0.116 0.000 0.220 68 A C -1.266 176.312 177.584 -0.010 0.000 1.158 68 A CA 1.203 53.303 52.037 0.104 0.000 0.665 68 A CB 0.013 19.062 19.000 0.083 0.000 0.795 68 A HN 0.624 8.840 8.150 0.300 0.114 0.460 69 N N -4.845 113.804 118.700 -0.085 0.000 2.536 69 N HA -0.473 4.230 4.740 -0.279 -0.129 0.299 69 N C -1.197 174.015 175.510 -0.497 0.000 1.309 69 N CA 0.413 53.315 53.050 -0.247 0.000 0.696 69 N CB -1.359 37.097 38.487 -0.052 0.000 0.965 69 N HN -0.227 8.096 8.380 0.025 0.072 0.530 70 L N 0.230 120.667 121.223 -1.309 0.000 2.387 70 L HA 0.331 4.144 4.340 -0.877 0.000 0.266 70 L C -1.795 174.372 176.870 -1.172 0.000 1.059 70 L CA -3.481 50.523 54.840 -1.394 0.000 0.801 70 L CB 0.827 41.878 42.059 -1.679 0.000 1.223 70 L HN -0.095 6.711 8.230 -2.373 0.000 0.456 71 P HA 0.187 4.482 4.420 -0.208 0.000 0.275 71 P C -1.105 176.123 177.300 -0.120 0.000 1.266 71 P CA -0.835 62.046 63.100 -0.366 0.000 0.793 71 P CB 0.404 31.909 31.700 -0.324 0.000 1.074 72 N N 0.017 118.746 118.700 0.050 0.000 2.018 72 N HA -0.471 4.426 4.740 0.261 0.000 0.197 72 N C 1.038 176.648 175.510 0.166 0.000 1.071 72 N CA 3.398 56.540 53.050 0.154 0.000 0.887 72 N CB -1.123 37.405 38.487 0.068 0.000 1.077 72 N HN 0.118 8.509 8.380 0.017 0.000 0.469 73 N N 0.095 118.822 118.700 0.045 0.000 2.635 73 N HA -0.233 4.498 4.740 0.048 0.038 0.191 73 N C -0.562 174.933 175.510 -0.025 0.000 1.155 73 N CA 0.848 53.910 53.050 0.020 0.000 0.927 73 N CB -0.638 37.841 38.487 -0.014 0.000 0.976 73 N HN 0.114 8.503 8.380 0.014 0.000 0.448 74 A N -3.270 119.483 122.820 -0.112 0.000 1.759 74 A HA -0.275 3.635 4.320 -0.648 0.021 0.237 74 A C -1.462 175.956 177.584 -0.277 0.000 1.234 74 A CA 0.757 52.577 52.037 -0.361 0.000 0.741 74 A CB -0.991 17.812 19.000 -0.328 0.000 1.184 74 A HN -0.763 7.167 8.150 -0.092 0.164 0.272 75 K N 1.559 121.783 120.400 -0.294 0.000 2.248 75 K HA 0.044 4.517 4.320 -0.115 -0.222 0.281 75 K C -1.524 175.019 176.600 -0.095 0.000 1.054 75 K CA -0.556 55.646 56.287 -0.143 0.000 0.903 75 K CB 0.528 32.992 32.500 -0.062 0.000 1.077 75 K HN -0.191 7.844 8.250 -0.359 0.000 0.474 76 L N 2.329 123.522 121.223 -0.050 0.000 2.333 76 L HA 0.411 4.837 4.340 0.144 0.000 0.269 76 L C -1.192 175.704 176.870 0.043 0.000 1.010 76 L CA -2.885 51.978 54.840 0.039 0.000 0.818 76 L CB 1.718 43.788 42.059 0.018 0.000 1.306 76 L HN 1.068 9.107 8.230 -0.076 0.145 0.430 77 E N -0.491 119.757 120.200 0.080 0.000 2.175 77 E HA 0.295 4.677 4.350 0.053 0.000 0.278 77 E C -1.077 175.568 176.600 0.076 0.000 0.969 77 E CA -1.364 55.077 56.400 0.067 0.000 0.796 77 E CB 1.673 31.414 29.700 0.068 0.000 1.104 77 E HN 0.698 8.992 8.360 0.111 0.133 0.395 78 M N 4.716 124.365 119.600 0.082 0.000 2.188 78 M HA 0.326 4.998 4.480 0.116 -0.122 0.357 78 M C -1.067 175.308 176.300 0.124 0.000 1.204 78 M CA 0.282 55.649 55.300 0.112 0.000 1.095 78 M CB 1.755 34.431 32.600 0.127 0.000 1.604 78 M HN 0.242 8.577 8.290 0.076 0.000 0.464 79 V N 6.088 126.094 119.914 0.154 0.000 2.777 79 V HA 0.562 4.766 4.120 0.140 0.000 0.306 79 V C -3.108 173.113 176.094 0.212 0.000 1.112 79 V CA -3.636 58.753 62.300 0.149 0.000 0.917 79 V CB 5.086 36.967 31.823 0.097 0.000 1.018 79 V HN 0.969 9.168 8.190 0.174 0.096 0.426 80 P HA 0.389 5.129 4.420 0.240 -0.175 0.281 80 P C -1.833 175.482 177.300 0.024 0.000 1.252 80 P CA -0.530 62.657 63.100 0.146 0.000 0.778 80 P CB 0.380 32.131 31.700 0.085 0.000 0.895 81 V N -0.107 119.780 119.914 -0.045 0.000 3.251 81 V HA -0.024 4.054 4.120 -0.071 0.000 0.279 81 V C -2.605 173.452 176.094 -0.060 0.000 1.938 81 V CA -0.899 61.373 62.300 -0.047 0.000 0.956 81 V CB 1.202 33.024 31.823 -0.001 0.000 1.212 81 V HN -0.322 7.684 8.190 -0.113 0.116 0.469 82 S N 1.817 117.495 115.700 -0.036 0.000 2.667 82 S HA 0.301 4.864 4.470 -0.036 -0.114 0.304 82 S C -0.527 174.072 174.600 -0.002 0.000 1.135 82 S CA -1.195 56.988 58.200 -0.029 0.000 1.125 82 S CB -0.723 62.453 63.200 -0.039 0.000 0.996 82 S HN -0.056 8.238 8.310 -0.026 0.000 0.474 83 R N 4.188 124.698 120.500 0.017 0.000 3.538 83 R HA -0.427 4.176 4.340 0.041 -0.238 0.602 83 R C -1.526 174.787 176.300 0.021 0.000 0.241 83 R CA 1.426 57.541 56.100 0.026 0.000 1.856 83 R CB -0.277 30.032 30.300 0.016 0.000 0.926 83 R HN -0.217 8.066 8.270 0.027 0.004 0.600 84 S N -0.946 114.767 115.700 0.021 0.000 2.592 84 S HA 0.086 4.711 4.470 0.019 -0.144 0.271 84 S C 0.078 174.681 174.600 0.006 0.000 1.326 84 S CA 0.329 58.539 58.200 0.015 0.000 1.024 84 S CB 0.842 64.051 63.200 0.015 0.000 0.921 84 S HN 0.079 8.403 8.310 0.023 0.000 0.527 85 R N 0.000 120.501 120.500 0.002 0.000 2.786 85 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 85 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 85 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 85 R HN 0.000 8.272 8.270 0.004 0.000 0.535