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 2xdi_1_A DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN EFGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKSD 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 4 Q HA 0.000 4.358 4.340 0.030 0.000 0.214 4 Q C 0.000 176.021 176.000 0.035 0.000 1.003 4 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 4 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 5 S N 0.955 116.679 115.700 0.040 0.000 2.389 5 S HA 0.362 4.855 4.470 0.039 0.000 0.201 5 S C -1.778 172.867 174.600 0.077 0.000 1.422 5 S CA -0.939 57.288 58.200 0.045 0.000 1.216 5 S CB 1.233 64.452 63.200 0.032 0.000 1.130 5 S HN -0.232 8.102 8.310 0.041 0.000 0.465 6 P HA 0.100 4.584 4.420 0.107 0.000 0.228 6 P C -0.729 176.698 177.300 0.212 0.000 1.748 6 P CA -0.921 62.247 63.100 0.113 0.000 0.909 6 P CB -1.657 30.089 31.700 0.076 0.000 1.882 7 Y N -1.066 119.238 120.300 0.005 0.000 2.720 7 Y HA -0.626 3.926 4.550 0.004 0.000 0.481 7 Y C -0.787 175.116 175.900 0.005 0.000 1.080 7 Y CA 2.552 60.654 58.100 0.004 0.000 2.975 7 Y CB -1.011 37.451 38.460 0.004 0.000 1.020 7 Y HN 0.324 8.641 8.280 0.211 0.090 0.585 8 S N -0.169 115.632 115.700 0.168 0.000 2.545 8 S HA 0.055 4.538 4.470 0.022 0.000 0.275 8 S C -1.171 173.453 174.600 0.039 0.000 1.299 8 S CA 0.812 59.054 58.200 0.070 0.000 1.048 8 S CB 0.786 64.044 63.200 0.096 0.000 0.938 8 S HN 0.033 8.455 8.310 0.255 0.041 0.496 9 A N 5.104 127.930 122.820 0.010 0.000 2.671 9 A HA 0.168 4.502 4.320 0.024 0.000 0.265 9 A C 0.068 177.656 177.584 0.007 0.000 1.148 9 A CA 0.473 52.516 52.037 0.011 0.000 0.977 9 A CB 0.250 19.248 19.000 -0.004 0.000 1.242 9 A HN 0.292 8.439 8.150 -0.005 0.000 0.591 10 A N -0.395 122.428 122.820 0.005 0.000 2.988 10 A HA 0.309 4.626 4.320 -0.004 0.000 0.288 10 A C -0.728 176.862 177.584 0.010 0.000 1.385 10 A CA 0.511 52.549 52.037 0.001 0.000 1.001 10 A CB -0.909 18.088 19.000 -0.005 0.000 1.071 10 A HN 0.260 8.414 8.150 0.007 0.000 0.608 11 M N 0.110 119.721 119.600 0.019 0.000 2.784 11 M HA 0.135 4.627 4.480 0.020 0.000 0.189 11 M C -1.207 175.113 176.300 0.033 0.000 1.961 11 M CA 0.238 55.553 55.300 0.025 0.000 1.722 11 M CB 1.267 33.884 32.600 0.029 0.000 1.182 11 M HN -0.640 7.571 8.290 0.021 0.091 0.783 12 A N -0.468 122.377 122.820 0.042 0.000 2.001 12 A HA 0.266 4.626 4.320 0.066 0.000 0.259 12 A C -0.716 176.906 177.584 0.064 0.000 1.410 12 A CA 0.090 52.163 52.037 0.059 0.000 1.208 12 A CB -0.248 18.787 19.000 0.058 0.000 1.163 12 A HN -0.219 7.955 8.150 0.040 0.000 0.651 13 E N 0.293 120.533 120.200 0.067 0.000 2.086 13 E HA -0.407 3.969 4.350 0.043 0.000 0.205 13 E C 0.725 177.357 176.600 0.054 0.000 1.027 13 E CA 2.530 58.965 56.400 0.057 0.000 0.830 13 E CB 0.152 29.891 29.700 0.065 0.000 0.751 13 E HN 0.264 8.664 8.360 0.068 0.000 0.456 14 Q N -4.364 115.490 119.800 0.091 0.000 2.211 14 Q HA 0.078 4.428 4.340 0.017 0.000 0.242 14 Q C -0.038 176.034 176.000 0.121 0.000 0.825 14 Q CA 0.076 55.915 55.803 0.060 0.000 0.951 14 Q CB 0.974 29.684 28.738 -0.045 0.000 1.130 14 Q HN -0.036 8.325 8.270 0.145 -0.004 0.496 15 R N -4.130 116.466 120.500 0.160 0.000 3.922 15 R HA -0.373 4.041 4.340 0.123 0.000 0.447 15 R C -0.905 175.523 176.300 0.212 0.000 1.035 15 R CA 1.995 58.183 56.100 0.147 0.000 1.289 15 R CB -1.372 28.986 30.300 0.096 0.000 1.906 15 R HN 0.012 8.302 8.270 0.158 0.076 0.540 16 H N -4.891 114.223 119.070 0.073 0.000 2.548 16 H HA -0.009 4.616 4.556 0.115 0.000 0.265 16 H C 0.821 176.245 175.328 0.161 0.000 0.969 16 H CA 0.658 56.770 56.048 0.107 0.000 1.155 16 H CB -0.105 29.694 29.762 0.062 0.000 1.394 16 H HN -0.022 8.437 8.280 0.468 0.101 0.570 17 Q N 0.127 119.857 119.800 -0.116 0.000 2.354 17 Q HA -0.154 3.936 4.340 -0.417 0.000 0.203 17 Q C 1.292 177.276 176.000 -0.028 0.000 0.933 17 Q CA 2.440 58.123 55.803 -0.201 0.000 0.901 17 Q CB -0.268 28.440 28.738 -0.051 0.000 1.007 17 Q HN 0.322 8.631 8.270 0.166 0.060 0.495 18 E N -1.222 119.020 120.200 0.069 0.000 2.418 18 E HA -0.227 4.144 4.350 0.035 0.000 0.197 18 E C 1.372 178.089 176.600 0.196 0.000 1.026 18 E CA 1.975 58.433 56.400 0.096 0.000 0.862 18 E CB -1.258 28.510 29.700 0.113 0.000 0.799 18 E HN -0.124 8.268 8.360 0.099 0.027 0.518 19 W N 0.134 121.439 121.300 0.008 0.000 2.443 19 W HA -0.234 4.488 4.660 0.103 0.000 0.296 19 W C 0.583 177.114 176.519 0.020 0.000 1.202 19 W CA 2.152 59.518 57.345 0.036 0.000 1.312 19 W CB 0.591 30.048 29.460 -0.005 0.000 1.120 19 W HN -0.831 7.358 8.180 0.284 0.162 0.536 20 L N -1.476 119.658 121.223 -0.148 0.000 2.109 20 L HA -0.455 3.629 4.340 -0.425 0.000 0.207 20 L C 2.279 179.034 176.870 -0.192 0.000 1.086 20 L CA 3.348 58.032 54.840 -0.261 0.000 0.760 20 L CB -0.487 41.484 42.059 -0.147 0.000 0.910 20 L HN -0.679 7.557 8.230 0.011 0.000 0.437 21 R N -1.034 119.403 120.500 -0.104 0.000 2.105 21 R HA -0.348 3.940 4.340 -0.087 0.000 0.239 21 R C 2.697 178.959 176.300 -0.062 0.000 1.135 21 R CA 3.424 59.475 56.100 -0.083 0.000 0.967 21 R CB -0.492 29.768 30.300 -0.067 0.000 0.861 21 R HN -0.261 7.966 8.270 -0.071 0.000 0.442 22 F N 0.306 120.116 119.950 -0.234 0.000 2.270 22 F HA -0.043 4.376 4.527 -0.180 0.000 0.295 22 F C 1.717 177.281 175.800 -0.392 0.000 1.087 22 F CA 1.656 59.497 58.000 -0.264 0.000 1.365 22 F CB -0.202 38.655 39.000 -0.238 0.000 1.056 22 F HN -0.596 7.608 8.300 0.027 0.112 0.506 23 V N 0.572 120.281 119.914 -0.343 0.000 2.427 23 V HA -0.510 3.294 4.120 -0.527 0.000 0.248 23 V C 1.748 177.688 176.094 -0.258 0.000 1.051 23 V CA 4.212 66.233 62.300 -0.465 0.000 1.048 23 V CB -0.293 31.134 31.823 -0.661 0.000 0.666 23 V HN 0.052 7.897 8.190 -0.433 0.085 0.456 24 D N -0.226 120.064 120.400 -0.183 0.000 2.123 24 D HA -0.185 4.382 4.640 -0.122 0.000 0.200 24 D C 2.096 178.347 176.300 -0.080 0.000 0.976 24 D CA 3.379 57.307 54.000 -0.120 0.000 0.831 24 D CB 0.407 41.147 40.800 -0.100 0.000 0.974 24 D HN 0.602 8.721 8.370 -0.191 0.136 0.469 25 L N -0.219 120.971 121.223 -0.054 0.000 2.027 25 L HA -0.236 4.087 4.340 -0.027 0.000 0.206 25 L C 2.018 178.884 176.870 -0.006 0.000 1.074 25 L CA 3.286 58.113 54.840 -0.022 0.000 0.745 25 L CB -0.150 41.889 42.059 -0.033 0.000 0.898 25 L HN -0.251 7.840 8.230 -0.054 0.107 0.433 26 L N -0.885 120.330 121.223 -0.013 0.000 2.017 26 L HA -0.410 3.889 4.340 -0.068 0.000 0.208 26 L C 1.188 177.909 176.870 -0.249 0.000 1.073 26 L CA 3.612 58.361 54.840 -0.152 0.000 0.745 26 L CB -0.605 41.280 42.059 -0.291 0.000 0.894 26 L HN 0.341 8.482 8.230 0.039 0.112 0.432 27 K N -1.127 119.137 120.400 -0.226 0.000 2.063 27 K HA -0.472 3.736 4.320 -0.187 0.000 0.208 27 K C 2.344 178.918 176.600 -0.043 0.000 1.048 27 K CA 3.591 59.785 56.287 -0.155 0.000 0.928 27 K CB -0.458 31.957 32.500 -0.141 0.000 0.713 27 K HN 0.411 8.403 8.250 -0.217 0.128 0.442 28 N N -1.391 117.289 118.700 -0.033 0.000 2.396 28 N HA -0.186 4.561 4.740 0.012 0.000 0.180 28 N C 1.830 177.374 175.510 0.056 0.000 1.028 28 N CA 2.469 55.524 53.050 0.009 0.000 0.893 28 N CB -0.422 38.063 38.487 -0.004 0.000 0.967 28 N HN 0.247 8.394 8.380 -0.058 0.198 0.440 29 A N 0.652 123.515 122.820 0.073 0.000 1.975 29 A HA -0.085 4.340 4.320 0.174 0.000 0.215 29 A C 1.591 179.308 177.584 0.222 0.000 1.170 29 A CA 2.529 54.669 52.037 0.173 0.000 0.656 29 A CB -0.491 18.628 19.000 0.198 0.000 0.821 29 A HN 0.211 8.116 8.150 0.021 0.258 0.449 30 Y N -2.884 117.319 120.300 -0.162 0.000 2.457 30 Y HA -0.323 3.925 4.550 -0.503 0.000 0.292 30 Y C 1.683 177.534 175.900 -0.083 0.000 1.125 30 Y CA 1.726 59.676 58.100 -0.250 0.000 1.254 30 Y CB 0.382 38.714 38.460 -0.213 0.000 1.012 30 Y HN 0.182 8.374 8.280 0.173 0.191 0.555 31 Q N -2.324 117.548 119.800 0.118 0.000 2.297 31 Q HA -0.119 4.255 4.340 0.057 0.000 0.203 31 Q C 1.055 177.095 176.000 0.067 0.000 0.931 31 Q CA 1.882 57.727 55.803 0.070 0.000 0.885 31 Q CB 0.932 29.701 28.738 0.052 0.000 0.991 31 Q HN -0.531 7.678 8.270 0.124 0.135 0.498 32 N N -2.116 116.635 118.700 0.086 0.000 2.422 32 N HA -0.054 4.720 4.740 0.056 0.000 0.181 32 N C -0.465 175.109 175.510 0.107 0.000 1.080 32 N CA 0.597 53.694 53.050 0.079 0.000 0.893 32 N CB 0.779 39.311 38.487 0.074 0.000 0.973 32 N HN -0.570 7.870 8.380 0.100 0.000 0.456 33 D N -4.049 116.458 120.400 0.178 0.000 3.046 33 D HA -0.400 4.480 4.640 0.400 0.000 0.210 33 D C -0.219 176.189 176.300 0.180 0.000 1.124 33 D CA 1.759 55.902 54.000 0.238 0.000 0.986 33 D CB -1.130 39.729 40.800 0.099 0.000 1.118 33 D HN -0.194 8.243 8.370 0.183 0.043 0.416 34 L N -6.909 114.416 121.223 0.170 0.000 2.612 34 L HA 0.151 4.504 4.340 0.023 0.000 0.230 34 L C -0.120 176.803 176.870 0.089 0.000 1.140 34 L CA 0.911 55.798 54.840 0.080 0.000 0.896 34 L CB -1.264 40.838 42.059 0.071 0.000 1.065 34 L HN -0.362 7.896 8.230 0.183 0.082 0.447 35 H N -2.659 116.455 119.070 0.072 0.000 2.543 35 H HA 0.038 4.649 4.556 0.092 0.000 0.269 35 H C 0.404 175.777 175.328 0.075 0.000 1.005 35 H CA -0.330 55.779 56.048 0.102 0.000 1.146 35 H CB -0.128 29.753 29.762 0.198 0.000 1.353 35 H HN -0.589 7.879 8.280 0.473 0.096 0.595 36 L N 1.928 122.870 121.223 -0.468 0.000 2.034 36 L HA -0.307 3.715 4.340 -0.530 0.000 0.217 36 L C -0.509 176.270 176.870 -0.153 0.000 1.077 36 L CA 4.920 59.539 54.840 -0.368 0.000 0.769 36 L CB -2.841 39.094 42.059 -0.206 0.000 0.890 36 L HN -0.335 7.591 8.230 -0.337 0.102 0.435 37 P HA -0.175 4.236 4.420 -0.015 0.000 0.214 37 P C 1.614 178.934 177.300 0.034 0.000 1.162 37 P CA 2.676 65.770 63.100 -0.009 0.000 0.874 37 P CB -0.694 31.009 31.700 0.004 0.000 0.784 38 L N -2.412 118.859 121.223 0.079 0.000 2.261 38 L HA -0.177 4.237 4.340 0.123 0.000 0.216 38 L C 2.469 179.444 176.870 0.175 0.000 1.114 38 L CA 2.096 57.024 54.840 0.146 0.000 0.777 38 L CB -1.103 41.082 42.059 0.210 0.000 0.910 38 L HN -0.300 7.976 8.230 0.077 0.000 0.440 39 L N -0.709 120.608 121.223 0.156 0.000 2.141 39 L HA -0.300 4.215 4.340 0.291 0.000 0.209 39 L C 1.567 178.493 176.870 0.092 0.000 1.094 39 L CA 3.374 58.320 54.840 0.176 0.000 0.763 39 L CB -0.339 41.739 42.059 0.030 0.000 0.908 39 L HN 0.941 8.963 8.230 0.066 0.247 0.437 40 N N -1.130 117.599 118.700 0.048 0.000 2.173 40 N HA -0.252 4.508 4.740 0.034 0.000 0.184 40 N C 1.617 177.158 175.510 0.052 0.000 1.025 40 N CA 2.726 55.799 53.050 0.037 0.000 0.852 40 N CB 0.075 38.572 38.487 0.016 0.000 0.998 40 N HN -0.537 7.742 8.380 0.029 0.118 0.427 41 L N -3.726 117.534 121.223 0.062 0.000 2.083 41 L HA -0.268 4.105 4.340 0.055 0.000 0.209 41 L C 1.749 178.668 176.870 0.082 0.000 1.083 41 L CA 2.218 57.099 54.840 0.068 0.000 0.752 41 L CB -0.253 41.851 42.059 0.076 0.000 0.899 41 L HN -0.389 7.878 8.230 0.062 0.000 0.433 42 M N -2.138 117.524 119.600 0.103 0.000 2.288 42 M HA -0.147 4.389 4.480 0.094 0.000 0.266 42 M C 0.006 176.359 176.300 0.088 0.000 1.072 42 M CA 1.541 56.904 55.300 0.105 0.000 1.132 42 M CB 1.370 34.055 32.600 0.141 0.000 1.386 42 M HN -0.244 7.990 8.290 0.115 0.125 0.432 43 L N 1.478 122.752 121.223 0.085 0.000 2.698 43 L HA -0.254 4.130 4.340 0.074 0.000 0.272 43 L C -1.209 175.692 176.870 0.052 0.000 1.154 43 L CA 1.342 56.222 54.840 0.067 0.000 0.964 43 L CB -0.838 41.254 42.059 0.054 0.000 1.272 43 L HN -0.033 8.030 8.230 0.089 0.220 0.483 44 T N 3.753 118.337 114.554 0.050 0.000 2.916 44 T HA 0.469 4.842 4.350 0.038 0.000 0.292 44 T C -0.787 173.934 174.700 0.035 0.000 1.064 44 T CA -3.291 58.834 62.100 0.041 0.000 1.011 44 T CB 0.464 69.357 68.868 0.042 0.000 1.152 44 T HN -0.598 7.675 8.240 0.054 0.000 0.510 45 P HA 0.016 4.451 4.420 0.025 0.000 0.212 45 P C 1.221 178.537 177.300 0.027 0.000 1.179 45 P CA 2.494 65.610 63.100 0.026 0.000 0.898 45 P CB 0.421 32.134 31.700 0.023 0.000 0.775 46 D N -2.404 118.012 120.400 0.027 0.000 2.182 46 D HA -0.293 4.363 4.640 0.026 0.000 0.201 46 D C 2.221 178.538 176.300 0.029 0.000 0.986 46 D CA 3.434 57.451 54.000 0.027 0.000 0.847 46 D CB -0.634 40.182 40.800 0.028 0.000 0.942 46 D HN 0.258 8.644 8.370 0.027 0.000 0.467 47 E N -0.809 119.411 120.200 0.032 0.000 2.028 47 E HA -0.244 4.127 4.350 0.034 0.000 0.191 47 E C 2.494 179.116 176.600 0.036 0.000 0.988 47 E CA 3.768 60.189 56.400 0.036 0.000 0.799 47 E CB -0.145 29.580 29.700 0.041 0.000 0.755 47 E HN 0.212 8.569 8.360 0.033 0.022 0.447 48 R N -1.310 119.211 120.500 0.036 0.000 2.152 48 R HA -0.308 4.054 4.340 0.037 0.000 0.232 48 R C 2.478 178.794 176.300 0.026 0.000 1.117 48 R CA 3.307 59.426 56.100 0.033 0.000 0.981 48 R CB -0.047 30.272 30.300 0.030 0.000 0.870 48 R HN -0.254 7.929 8.270 0.036 0.109 0.451 49 E N -0.185 120.030 120.200 0.025 0.000 2.028 49 E HA -0.235 4.127 4.350 0.019 0.000 0.190 49 E C 2.002 178.615 176.600 0.023 0.000 0.984 49 E CA 2.982 59.395 56.400 0.022 0.000 0.800 49 E CB 0.129 29.842 29.700 0.022 0.000 0.758 49 E HN 0.157 8.323 8.360 0.027 0.210 0.448 50 A N 0.231 123.066 122.820 0.025 0.000 1.933 50 A HA -0.224 4.110 4.320 0.023 0.000 0.218 50 A C 2.447 180.046 177.584 0.025 0.000 1.175 50 A CA 3.082 55.134 52.037 0.025 0.000 0.628 50 A CB -0.653 18.363 19.000 0.027 0.000 0.814 50 A HN 0.528 8.569 8.150 0.027 0.126 0.444 51 L N -1.926 119.314 121.223 0.029 0.000 1.948 51 L HA -0.295 4.066 4.340 0.036 0.000 0.212 51 L C 2.441 179.325 176.870 0.023 0.000 1.074 51 L CA 3.357 58.216 54.840 0.032 0.000 0.753 51 L CB -1.189 40.894 42.059 0.039 0.000 0.888 51 L HN 0.607 8.732 8.230 0.031 0.124 0.432 52 G N -3.517 105.294 108.800 0.019 0.000 2.485 52 G HA2 -0.404 3.561 3.960 0.009 0.000 0.221 52 G HA3 -0.404 3.559 3.960 0.006 0.000 0.221 52 G C 1.293 176.197 174.900 0.008 0.000 1.115 52 G CA 2.451 47.557 45.100 0.010 0.000 0.751 52 G HN -0.052 8.251 8.290 0.022 0.000 0.567 53 T N 4.221 118.783 114.554 0.012 0.000 2.708 53 T HA -0.347 4.008 4.350 0.009 0.000 0.266 53 T C 1.548 176.252 174.700 0.008 0.000 1.037 53 T CA 4.873 66.979 62.100 0.011 0.000 1.146 53 T CB -0.223 68.654 68.868 0.015 0.000 0.865 53 T HN -0.126 7.905 8.240 0.016 0.219 0.435 54 R N 1.523 122.029 120.500 0.011 0.000 2.096 54 R HA -0.278 4.067 4.340 0.008 0.000 0.235 54 R C 2.242 178.542 176.300 0.001 0.000 1.127 54 R CA 3.629 59.735 56.100 0.010 0.000 0.968 54 R CB -0.339 29.974 30.300 0.021 0.000 0.861 54 R HN -0.248 7.949 8.270 0.016 0.082 0.440 55 V N -1.337 118.575 119.914 -0.004 0.000 2.332 55 V HA -0.471 3.630 4.120 -0.031 0.000 0.248 55 V C 1.720 177.801 176.094 -0.021 0.000 1.055 55 V CA 3.898 66.186 62.300 -0.020 0.000 1.038 55 V CB -0.708 31.103 31.823 -0.020 0.000 0.651 55 V HN -0.319 7.791 8.190 0.003 0.082 0.450 56 R N -0.173 120.320 120.500 -0.012 0.000 2.062 56 R HA -0.210 4.120 4.340 -0.016 0.000 0.226 56 R C 2.324 178.619 176.300 -0.010 0.000 1.125 56 R CA 3.393 59.486 56.100 -0.012 0.000 0.966 56 R CB 0.067 30.363 30.300 -0.006 0.000 0.861 56 R HN -0.668 7.510 8.270 -0.007 0.088 0.433 57 I N 0.160 120.726 120.570 -0.006 0.000 2.087 57 I HA -0.487 3.680 4.170 -0.004 0.000 0.240 57 I C 2.069 178.182 176.117 -0.008 0.000 1.054 57 I CA 4.283 65.581 61.300 -0.005 0.000 1.311 57 I CB -0.121 37.878 38.000 -0.002 0.000 1.024 57 I HN 0.530 8.631 8.210 -0.003 0.107 0.402 58 V N -3.091 116.818 119.914 -0.009 0.000 2.332 58 V HA -0.512 3.604 4.120 -0.006 0.000 0.248 58 V C 1.719 177.802 176.094 -0.019 0.000 1.055 58 V CA 3.862 66.155 62.300 -0.012 0.000 1.038 58 V CB -1.398 30.416 31.823 -0.014 0.000 0.651 58 V HN -0.137 8.049 8.190 -0.007 0.000 0.450 59 E N 0.960 121.146 120.200 -0.024 0.000 2.017 59 E HA -0.410 3.920 4.350 -0.033 0.000 0.193 59 E C 2.229 178.818 176.600 -0.018 0.000 0.997 59 E CA 3.285 59.669 56.400 -0.027 0.000 0.804 59 E CB -0.252 29.430 29.700 -0.029 0.000 0.757 59 E HN -0.608 7.665 8.360 -0.024 0.073 0.448 60 E N -0.173 120.018 120.200 -0.014 0.000 2.160 60 E HA -0.349 3.995 4.350 -0.010 0.000 0.195 60 E C 2.414 179.009 176.600 -0.009 0.000 0.991 60 E CA 2.906 59.300 56.400 -0.010 0.000 0.810 60 E CB -0.061 29.635 29.700 -0.007 0.000 0.742 60 E HN 0.312 8.546 8.360 -0.014 0.118 0.466 61 L N -0.066 121.151 121.223 -0.009 0.000 1.978 61 L HA -0.411 3.926 4.340 -0.006 0.000 0.218 61 L C 1.960 178.826 176.870 -0.007 0.000 1.075 61 L CA 3.459 58.295 54.840 -0.007 0.000 0.767 61 L CB 0.092 42.147 42.059 -0.007 0.000 0.890 61 L HN 0.253 8.275 8.230 -0.010 0.202 0.434 62 L N -3.452 117.765 121.223 -0.010 0.000 2.275 62 L HA -0.316 4.020 4.340 -0.007 0.000 0.215 62 L C 1.729 178.593 176.870 -0.009 0.000 1.119 62 L CA 2.309 57.143 54.840 -0.010 0.000 0.790 62 L CB -0.003 42.047 42.059 -0.014 0.000 0.919 62 L HN -0.652 7.571 8.230 -0.012 0.000 0.443 63 R N -2.137 118.357 120.500 -0.010 0.000 2.119 63 R HA -0.084 4.251 4.340 -0.009 0.000 0.222 63 R C 0.712 177.008 176.300 -0.006 0.000 1.088 63 R CA 1.254 57.349 56.100 -0.009 0.000 0.984 63 R CB 1.056 31.350 30.300 -0.010 0.000 0.884 63 R HN -0.183 7.922 8.270 -0.011 0.158 0.447 64 G N -3.133 105.664 108.800 -0.006 0.000 2.155 64 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.130 64 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.130 64 G C -1.667 173.231 174.900 -0.003 0.000 1.027 64 G CA -0.413 44.684 45.100 -0.004 0.000 0.705 64 G HN 0.287 8.368 8.290 -0.006 0.205 0.496 65 E N -0.978 119.220 120.200 -0.004 0.000 3.786 65 E HA 0.283 4.632 4.350 -0.001 0.000 0.215 65 E C -0.404 176.194 176.600 -0.003 0.000 1.188 65 E CA -2.169 54.230 56.400 -0.002 0.000 1.248 65 E CB 0.080 29.778 29.700 -0.002 0.000 1.260 65 E HN 0.243 8.474 8.360 -0.005 0.127 0.426 66 M N -0.828 118.769 119.600 -0.004 0.000 2.144 66 M HA -0.336 4.140 4.480 -0.007 0.000 0.260 66 M C 0.581 176.877 176.300 -0.006 0.000 1.067 66 M CA 3.486 58.783 55.300 -0.006 0.000 1.095 66 M CB 0.677 33.272 32.600 -0.008 0.000 1.365 66 M HN -0.162 8.126 8.290 -0.004 0.000 0.406 67 S N -6.638 109.060 115.700 -0.003 0.000 1.687 67 S HA -0.104 4.368 4.470 0.003 0.000 0.152 67 S C -0.452 174.152 174.600 0.007 0.000 0.619 67 S CA 0.856 59.056 58.200 0.001 0.000 1.520 67 S CB -0.184 63.012 63.200 -0.007 0.000 0.855 67 S HN -0.530 7.766 8.310 -0.002 0.012 0.296 68 Q N 1.422 121.225 119.800 0.005 0.000 2.376 68 Q HA -0.302 4.047 4.340 0.014 0.000 0.211 68 Q C 0.629 176.635 176.000 0.010 0.000 0.986 68 Q CA 2.811 58.620 55.803 0.010 0.000 0.886 68 Q CB -0.309 28.433 28.738 0.006 0.000 0.927 68 Q HN 0.347 8.617 8.270 0.001 0.000 0.457 69 R N -3.084 117.420 120.500 0.008 0.000 2.070 69 R HA -0.147 4.197 4.340 0.007 0.000 0.227 69 R C 1.104 177.410 176.300 0.010 0.000 1.147 69 R CA 1.941 58.045 56.100 0.007 0.000 0.924 69 R CB -0.051 30.252 30.300 0.004 0.000 0.827 69 R HN -0.213 8.002 8.270 0.006 0.059 0.431 70 E N -3.172 117.035 120.200 0.011 0.000 2.995 70 E HA 0.158 4.517 4.350 0.015 0.000 0.203 70 E C -0.607 176.005 176.600 0.021 0.000 0.980 70 E CA -0.560 55.849 56.400 0.015 0.000 1.172 70 E CB 0.204 29.911 29.700 0.011 0.000 1.088 70 E HN 0.107 8.473 8.360 0.010 0.000 0.463 71 L N -0.543 120.695 121.223 0.024 0.000 2.839 71 L HA 0.353 4.718 4.340 0.040 0.000 0.259 71 L C -1.930 174.971 176.870 0.052 0.000 1.369 71 L CA -0.275 54.587 54.840 0.036 0.000 0.845 71 L CB 0.609 42.683 42.059 0.024 0.000 1.181 71 L HN 0.068 8.253 8.230 0.021 0.058 0.529 72 K N -1.291 119.139 120.400 0.051 0.000 2.474 72 K HA -0.015 4.438 4.320 0.078 -0.086 0.204 72 K C 0.318 176.956 176.600 0.063 0.000 1.220 72 K CA 1.658 57.981 56.287 0.061 0.000 0.966 72 K CB 1.038 33.562 32.500 0.040 0.000 1.049 72 K HN 0.052 8.327 8.250 0.041 0.000 0.554 73 N N -0.869 117.860 118.700 0.048 0.000 2.463 73 N HA -0.149 4.605 4.740 0.022 0.000 0.181 73 N C 1.093 176.629 175.510 0.043 0.000 1.078 73 N CA 1.596 54.666 53.050 0.033 0.000 0.902 73 N CB -0.274 38.226 38.487 0.023 0.000 0.970 73 N HN -0.140 8.266 8.380 0.044 0.000 0.451 74 E N -2.941 117.309 120.200 0.084 0.000 2.479 74 E HA -0.082 4.312 4.350 0.074 0.000 0.193 74 E C -1.091 175.650 176.600 0.234 0.000 1.049 74 E CA 0.336 56.809 56.400 0.121 0.000 0.870 74 E CB 0.200 29.977 29.700 0.128 0.000 0.944 74 E HN 0.108 8.471 8.360 0.089 0.051 0.492 75 F N -3.838 116.113 119.950 0.002 0.000 2.093 75 F HA -0.066 4.463 4.527 0.002 0.000 0.443 75 F C -1.409 174.392 175.800 0.002 0.000 0.870 75 F CA 0.606 58.607 58.000 0.002 0.000 0.787 75 F CB 2.006 41.007 39.000 0.002 0.000 1.238 75 F HN -0.759 7.561 8.300 0.155 0.073 0.522 76 G N -0.289 108.642 108.800 0.219 0.000 3.876 76 G HA2 -0.151 3.895 3.960 0.144 0.000 0.203 76 G HA3 -0.151 3.908 3.960 0.078 -0.052 0.203 76 G C -1.647 173.314 174.900 0.102 0.000 1.162 76 G CA 0.594 45.772 45.100 0.129 0.000 0.903 76 G HN -0.210 8.152 8.290 0.216 0.057 0.390 77 A N 0.774 123.662 122.820 0.112 0.000 2.012 77 A HA 0.086 4.585 4.320 0.050 -0.149 0.237 77 A C -0.759 176.841 177.584 0.027 0.000 1.940 77 A CA 0.150 52.221 52.037 0.057 0.000 1.903 77 A CB 0.154 19.180 19.000 0.044 0.000 0.745 77 A HN -0.502 7.746 8.150 0.164 0.000 0.926 78 G N 0.813 109.619 108.800 0.010 0.000 2.273 78 G HA2 -0.378 3.556 3.960 -0.043 0.000 0.280 78 G HA3 -0.378 3.532 3.960 -0.084 0.000 0.280 78 G C -0.670 174.163 174.900 -0.112 0.000 1.047 78 G CA 1.079 46.144 45.100 -0.058 0.000 0.869 78 G HN -0.251 8.064 8.290 0.041 0.000 0.502 79 I N -3.538 116.957 120.570 -0.126 0.000 2.928 79 I HA -0.279 3.844 4.170 -0.077 0.000 0.266 79 I C 0.492 176.349 176.117 -0.432 0.000 1.234 79 I CA 1.589 62.802 61.300 -0.145 0.000 1.483 79 I CB -0.647 37.415 38.000 0.104 0.000 1.097 79 I HN 0.017 8.188 8.210 -0.043 0.013 0.455 80 A N -2.955 119.366 122.820 -0.831 0.000 2.048 80 A HA 0.019 3.999 4.320 -0.567 0.000 0.197 80 A C 0.355 177.660 177.584 -0.465 0.000 1.486 80 A CA 1.349 52.858 52.037 -0.879 0.000 1.029 80 A CB 0.588 18.353 19.000 -2.059 0.000 1.101 80 A HN 0.053 7.696 8.150 -0.779 0.040 0.470 81 T N 0.445 114.770 114.554 -0.381 0.000 2.896 81 T HA -0.247 4.009 4.350 -0.156 0.000 0.263 81 T C 2.030 176.654 174.700 -0.128 0.000 1.050 81 T CA 3.877 65.867 62.100 -0.184 0.000 1.140 81 T CB -0.400 68.397 68.868 -0.118 0.000 0.877 81 T HN -0.077 7.890 8.240 -0.456 0.000 0.457 82 I N -0.323 120.171 120.570 -0.127 0.000 2.315 82 I HA -0.180 3.954 4.170 -0.059 0.000 0.248 82 I C 0.525 176.596 176.117 -0.078 0.000 1.117 82 I CA 2.381 63.633 61.300 -0.080 0.000 1.404 82 I CB 0.306 38.264 38.000 -0.069 0.000 1.071 82 I HN 0.003 8.015 8.210 -0.158 0.104 0.419 83 T N -2.393 112.099 114.554 -0.104 0.000 3.214 83 T HA 0.008 4.322 4.350 -0.059 0.000 0.264 83 T C -1.112 173.536 174.700 -0.087 0.000 1.012 83 T CA -1.821 60.229 62.100 -0.082 0.000 0.901 83 T CB -0.390 68.429 68.868 -0.081 0.000 1.070 83 T HN -0.056 8.086 8.240 -0.145 0.011 0.561 84 R N 2.290 122.731 120.500 -0.097 0.000 2.500 84 R HA -0.268 4.076 4.340 -0.103 -0.066 0.281 84 R C 1.031 177.298 176.300 -0.055 0.000 0.953 84 R CA 0.891 56.941 56.100 -0.084 0.000 1.108 84 R CB 0.337 30.595 30.300 -0.069 0.000 0.901 84 R HN -1.013 7.001 8.270 -0.103 0.194 0.410 85 G N 4.169 112.940 108.800 -0.048 0.000 2.515 85 G HA2 -0.238 3.704 3.960 -0.030 0.000 0.290 85 G HA3 -0.238 3.702 3.960 -0.033 0.000 0.290 85 G C -0.864 174.018 174.900 -0.030 0.000 0.795 85 G CA 0.871 45.951 45.100 -0.034 0.000 1.866 85 G HN 0.489 8.748 8.290 -0.052 0.000 0.476 86 S N 2.155 117.839 115.700 -0.027 0.000 2.921 86 S HA 0.226 4.683 4.470 -0.023 0.000 0.315 86 S C -0.680 173.909 174.600 -0.018 0.000 1.087 86 S CA -1.219 56.968 58.200 -0.022 0.000 0.877 86 S CB 2.193 65.382 63.200 -0.019 0.000 1.340 86 S HN -0.145 8.148 8.310 -0.029 0.000 0.622 87 N N 1.050 119.742 118.700 -0.014 0.000 2.531 87 N HA 0.263 4.995 4.740 -0.013 0.000 0.268 87 N C -0.840 174.667 175.510 -0.006 0.000 1.023 87 N CA -0.183 52.860 53.050 -0.011 0.000 0.896 87 N CB 1.544 40.024 38.487 -0.012 0.000 1.233 87 N HN 0.180 8.554 8.380 -0.011 0.000 0.512 88 S N 3.718 119.414 115.700 -0.006 0.000 2.365 88 S HA -0.105 4.365 4.470 -0.000 0.000 0.194 88 S C 1.774 176.374 174.600 -0.000 0.000 1.093 88 S CA 2.274 60.472 58.200 -0.002 0.000 1.224 88 S CB 0.320 63.517 63.200 -0.004 0.000 0.961 88 S HN 0.335 8.640 8.310 -0.009 0.000 0.412 89 L N 0.646 121.868 121.223 -0.001 0.000 2.376 89 L HA -0.119 4.222 4.340 0.002 0.000 0.219 89 L C 0.209 177.078 176.870 -0.002 0.000 1.133 89 L CA 1.721 56.561 54.840 -0.000 0.000 0.816 89 L CB -0.384 41.675 42.059 -0.001 0.000 0.933 89 L HN -0.327 7.901 8.230 -0.003 0.000 0.449 90 K N -2.238 118.160 120.400 -0.004 0.000 2.525 90 K HA -0.151 4.166 4.320 -0.005 0.000 0.192 90 K C -0.404 176.194 176.600 -0.004 0.000 1.029 90 K CA 0.329 56.612 56.287 -0.006 0.000 1.029 90 K CB 0.109 32.604 32.500 -0.009 0.000 0.814 90 K HN -0.055 8.145 8.250 -0.005 0.047 0.503 91 A N -3.381 119.438 122.820 -0.001 0.000 2.600 91 A HA 0.184 4.503 4.320 -0.001 0.000 0.252 91 A C -1.247 176.340 177.584 0.005 0.000 1.200 91 A CA -0.355 51.682 52.037 0.001 0.000 0.981 91 A CB 1.015 20.017 19.000 0.003 0.000 1.207 91 A HN -0.515 7.436 8.150 -0.000 0.199 0.577 92 A N -0.054 122.770 122.820 0.006 0.000 1.888 92 A HA -0.161 4.164 4.320 0.009 0.000 0.243 92 A C -1.898 175.698 177.584 0.019 0.000 1.351 92 A CA 0.114 52.157 52.037 0.010 0.000 0.702 92 A CB -1.591 17.413 19.000 0.006 0.000 1.185 92 A HN -0.582 7.446 8.150 0.004 0.124 0.265 93 P HA -0.122 4.319 4.420 0.034 0.000 0.217 93 P C 0.625 177.946 177.300 0.035 0.000 1.154 93 P CA 1.646 64.763 63.100 0.028 0.000 0.841 93 P CB 0.260 31.971 31.700 0.019 0.000 0.788 94 V N -1.181 118.749 119.914 0.028 0.000 2.688 94 V HA -0.402 3.738 4.120 0.033 0.000 0.256 94 V C 1.582 177.702 176.094 0.043 0.000 1.084 94 V CA 3.699 66.018 62.300 0.032 0.000 1.103 94 V CB -0.735 31.101 31.823 0.022 0.000 0.688 94 V HN -0.028 8.175 8.190 0.021 0.000 0.480 95 E N -1.283 118.941 120.200 0.040 0.000 2.107 95 E HA -0.272 4.103 4.350 0.042 0.000 0.191 95 E C 1.713 178.366 176.600 0.088 0.000 0.982 95 E CA 3.178 59.605 56.400 0.045 0.000 0.809 95 E CB -0.231 29.480 29.700 0.020 0.000 0.756 95 E HN -0.259 8.015 8.360 0.032 0.105 0.459 96 L N 0.536 121.817 121.223 0.096 0.000 2.027 96 L HA -0.279 4.198 4.340 0.230 0.000 0.206 96 L C 1.547 178.515 176.870 0.164 0.000 1.074 96 L CA 2.787 57.724 54.840 0.161 0.000 0.745 96 L CB -0.102 42.028 42.059 0.118 0.000 0.898 96 L HN -0.267 7.896 8.230 0.069 0.108 0.433 97 R N -1.931 118.629 120.500 0.099 0.000 2.159 97 R HA -0.416 3.960 4.340 0.060 0.000 0.237 97 R C 2.508 178.862 176.300 0.090 0.000 1.131 97 R CA 3.354 59.498 56.100 0.073 0.000 0.982 97 R CB -0.341 29.986 30.300 0.046 0.000 0.868 97 R HN 0.134 8.451 8.270 0.078 0.000 0.453 98 Q N -0.605 119.262 119.800 0.112 0.000 2.079 98 Q HA -0.251 4.317 4.340 0.086 -0.176 0.200 98 Q C 2.427 178.547 176.000 0.200 0.000 0.974 98 Q CA 3.133 59.007 55.803 0.119 0.000 0.840 98 Q CB -0.353 28.443 28.738 0.097 0.000 0.898 98 Q HN -0.423 7.774 8.270 0.106 0.137 0.430 99 W N 0.873 122.175 121.300 0.003 0.000 2.355 99 W HA -0.220 4.442 4.660 0.004 0.000 0.309 99 W C 2.310 178.831 176.519 0.003 0.000 1.206 99 W CA 2.744 60.092 57.345 0.004 0.000 1.284 99 W CB -0.326 29.137 29.460 0.005 0.000 1.145 99 W HN -0.505 7.798 8.180 0.339 0.081 0.502 100 L N -4.199 117.039 121.223 0.024 0.000 2.131 100 L HA -0.501 3.661 4.340 -0.297 0.000 0.210 100 L C 2.425 179.261 176.870 -0.057 0.000 1.092 100 L CA 3.199 57.960 54.840 -0.132 0.000 0.759 100 L CB -0.991 41.021 42.059 -0.077 0.000 0.903 100 L HN -0.440 7.876 8.230 0.143 0.000 0.435 101 E N -1.894 118.315 120.200 0.015 0.000 2.268 101 E HA -0.307 4.044 4.350 0.002 0.000 0.195 101 E C 2.525 179.140 176.600 0.026 0.000 0.995 101 E CA 2.847 59.259 56.400 0.020 0.000 0.836 101 E CB -0.464 29.261 29.700 0.042 0.000 0.763 101 E HN 0.081 8.262 8.360 0.055 0.213 0.491 102 E N -0.627 119.604 120.200 0.052 0.000 2.140 102 E HA -0.177 4.207 4.350 0.058 0.000 0.191 102 E C 1.714 178.323 176.600 0.016 0.000 0.973 102 E CA 2.490 58.929 56.400 0.066 0.000 0.829 102 E CB 0.335 30.136 29.700 0.167 0.000 0.781 102 E HN -0.388 7.830 8.360 0.073 0.186 0.466 103 V N -1.455 118.428 119.914 -0.052 0.000 3.129 103 V HA -0.258 3.830 4.120 -0.053 0.000 0.259 103 V C 1.285 177.337 176.094 -0.070 0.000 1.116 103 V CA 2.925 65.170 62.300 -0.091 0.000 1.127 103 V CB -0.026 31.666 31.823 -0.219 0.000 0.742 103 V HN -0.463 7.592 8.190 -0.086 0.083 0.474 104 L N -3.793 117.395 121.223 -0.058 0.000 2.357 104 L HA -0.061 4.251 4.340 -0.048 0.000 0.211 104 L C 0.426 177.283 176.870 -0.022 0.000 1.075 104 L CA 1.283 56.097 54.840 -0.043 0.000 0.830 104 L CB 1.048 43.081 42.059 -0.043 0.000 0.996 104 L HN -0.465 7.696 8.230 -0.056 0.036 0.467 105 L N -4.425 116.791 121.223 -0.011 0.000 2.685 105 L HA 0.018 4.356 4.340 -0.003 0.000 0.233 105 L C 0.825 177.697 176.870 0.004 0.000 1.173 105 L CA -0.585 54.254 54.840 -0.001 0.000 0.961 105 L CB -0.537 41.526 42.059 0.007 0.000 1.217 105 L HN -0.642 7.473 8.230 -0.010 0.109 0.478 106 K N 0.401 120.801 120.400 -0.000 0.000 1.971 106 K HA -0.307 4.049 4.320 0.015 -0.028 0.221 106 K C 0.236 176.839 176.600 0.005 0.000 1.050 106 K CA 2.262 58.552 56.287 0.006 0.000 0.967 106 K CB 0.344 32.843 32.500 -0.002 0.000 0.733 106 K HN -0.232 7.914 8.250 -0.009 0.099 0.445 107 S N -3.228 112.471 115.700 -0.000 0.000 2.949 107 S HA 0.014 4.485 4.470 0.001 0.000 0.136 107 S C -2.205 172.394 174.600 -0.003 0.000 0.855 107 S CA -0.223 57.978 58.200 0.000 0.000 0.869 107 S CB -0.645 62.557 63.200 0.003 0.000 1.577 107 S HN 0.019 8.327 8.310 -0.004 0.000 0.602 108 D N 0.000 120.397 120.400 -0.005 0.000 6.856 108 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 108 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 108 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 108 D HN 0.000 8.367 8.370 -0.005 0.000 0.683