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 1tnn_1_A DATA FIRST_RESID 1 DATA SEQUENCE RILTKPRSMT VYEGESARFS CDTDGEPVPT VTWLRKGQVL STSARHQVTT DATA SEQUENCE TKYKSTFEIS SVQASDEGNY SVVVENSEGK QEAEFTLTIQ K 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 R HA 0.000 4.294 4.340 -0.077 0.000 0.208 1 R C 0.000 176.265 176.300 -0.058 0.000 0.893 1 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 1 R CB 0.000 30.266 30.300 -0.056 0.000 0.687 2 I N -1.795 118.728 120.570 -0.079 0.000 7.533 2 I HA -0.401 3.719 4.170 -0.083 0.000 0.126 2 I C -0.685 175.407 176.117 -0.042 0.000 1.830 2 I CA -0.147 61.112 61.300 -0.068 0.000 2.068 2 I CB -2.794 35.171 38.000 -0.058 0.000 3.648 2 I HN 0.429 8.578 8.210 -0.101 0.000 0.179 3 L N 3.890 125.089 121.223 -0.041 0.000 2.141 3 L HA -0.118 4.222 4.340 0.000 0.000 0.209 3 L C 0.668 177.541 176.870 0.005 0.000 1.094 3 L CA 1.911 56.747 54.840 -0.006 0.000 0.763 3 L CB 0.314 42.378 42.059 0.008 0.000 0.908 3 L HN 0.177 8.292 8.230 -0.066 0.076 0.437 4 T N -3.465 111.089 114.554 -0.000 0.000 3.159 4 T HA 0.091 4.446 4.350 0.009 0.000 0.343 4 T C -1.627 173.073 174.700 0.000 0.000 1.364 4 T CA -0.541 61.564 62.100 0.009 0.000 1.102 4 T CB 1.974 70.857 68.868 0.026 0.000 1.263 4 T HN -0.557 7.655 8.240 -0.013 0.020 0.477 5 K N 4.715 125.114 120.400 -0.003 0.000 2.123 5 K HA 0.400 4.699 4.320 -0.035 0.000 0.259 5 K C -2.050 174.529 176.600 -0.034 0.000 0.960 5 K CA -2.664 53.611 56.287 -0.019 0.000 0.872 5 K CB 0.666 33.163 32.500 -0.004 0.000 1.079 5 K HN 0.128 8.380 8.250 0.004 0.000 0.440 6 P HA -0.008 4.386 4.420 -0.043 0.000 0.282 6 P C -0.359 176.794 177.300 -0.246 0.000 1.262 6 P CA -0.497 62.469 63.100 -0.224 0.000 0.773 6 P CB 1.066 32.425 31.700 -0.568 0.000 0.879 7 R N 2.975 123.467 120.500 -0.013 0.000 2.951 7 R HA -0.190 4.197 4.340 0.078 0.000 0.141 7 R C -0.695 175.722 176.300 0.195 0.000 0.691 7 R CA 1.338 57.491 56.100 0.090 0.000 1.548 7 R CB 0.865 31.233 30.300 0.113 0.000 0.559 7 R HN 0.317 8.618 8.270 0.050 0.000 0.572 8 S N -2.643 113.233 115.700 0.294 0.000 2.794 8 S HA 0.097 4.980 4.470 0.687 0.000 0.299 8 S C -1.332 173.456 174.600 0.313 0.000 1.179 8 S CA -0.647 57.815 58.200 0.437 0.000 0.838 8 S CB 3.010 66.404 63.200 0.324 0.000 1.206 8 S HN -0.109 8.327 8.310 0.210 0.000 0.523 9 M N -4.119 115.647 119.600 0.277 0.000 3.453 9 M HA 0.190 4.726 4.480 0.093 0.000 0.338 9 M C -2.328 174.027 176.300 0.091 0.000 1.210 9 M CA 0.381 55.755 55.300 0.124 0.000 0.905 9 M CB 1.927 34.546 32.600 0.032 0.000 2.016 9 M HN 0.480 8.973 8.290 0.337 0.000 0.549 10 T N 1.596 116.172 114.554 0.037 0.000 3.170 10 T HA 0.302 4.740 4.350 0.008 -0.083 0.315 10 T C -0.986 173.720 174.700 0.011 0.000 0.967 10 T CA -0.015 62.095 62.100 0.017 0.000 1.024 10 T CB 0.849 69.730 68.868 0.021 0.000 1.018 10 T HN -0.002 8.251 8.240 0.023 0.000 0.449 11 V N 3.145 123.055 119.914 -0.008 0.000 3.345 11 V HA 0.553 4.708 4.120 0.058 0.000 0.308 11 V C -0.945 175.185 176.094 0.060 0.000 1.168 11 V CA -3.340 58.977 62.300 0.029 0.000 1.024 11 V CB 2.098 33.909 31.823 -0.021 0.000 1.211 11 V HN 0.153 8.326 8.190 -0.029 0.000 0.461 12 Y N -0.515 119.768 120.300 -0.029 0.000 2.351 12 Y HA 0.065 4.677 4.550 -0.013 -0.070 0.291 12 Y C -0.587 175.309 175.900 -0.007 0.000 1.153 12 Y CA 2.065 60.156 58.100 -0.016 0.000 1.193 12 Y CB 2.574 41.025 38.460 -0.015 0.000 1.187 12 Y HN 0.258 8.665 8.280 0.211 0.000 0.524 13 E N -2.560 117.744 120.200 0.172 0.000 2.883 13 E HA 0.035 4.428 4.350 0.072 0.000 0.355 13 E C -1.359 175.287 176.600 0.077 0.000 0.939 13 E CA -0.021 56.440 56.400 0.102 0.000 0.783 13 E CB 1.180 30.952 29.700 0.121 0.000 1.361 13 E HN -0.498 7.977 8.360 0.192 0.000 0.413 14 G N 5.498 114.334 108.800 0.060 0.000 2.296 14 G HA2 -0.302 3.970 3.960 0.041 0.000 0.282 14 G HA3 -0.302 3.684 3.960 0.043 0.000 0.282 14 G C -0.252 174.656 174.900 0.014 0.000 1.014 14 G CA 1.334 46.458 45.100 0.040 0.000 0.812 14 G HN 0.621 8.953 8.290 0.070 0.000 0.508 15 E N -3.208 116.998 120.200 0.010 0.000 2.250 15 E HA -0.064 4.281 4.350 -0.009 0.000 0.192 15 E C 0.226 176.796 176.600 -0.050 0.000 0.986 15 E CA 0.979 57.374 56.400 -0.009 0.000 0.849 15 E CB 0.550 30.261 29.700 0.019 0.000 0.797 15 E HN 0.171 8.507 8.360 0.023 0.037 0.482 16 S N -3.347 112.303 115.700 -0.082 0.000 7.144 16 S HA -0.058 4.331 4.470 -0.134 0.000 0.060 16 S C -1.248 173.203 174.600 -0.249 0.000 1.471 16 S CA 1.344 59.455 58.200 -0.149 0.000 1.045 16 S CB -0.211 62.902 63.200 -0.145 0.000 1.256 16 S HN -0.593 7.675 8.310 -0.069 0.000 0.546 17 A N 1.382 124.007 122.820 -0.324 0.000 2.774 17 A HA -0.334 3.611 4.320 -0.625 0.000 0.290 17 A C -0.692 176.386 177.584 -0.843 0.000 1.484 17 A CA 1.088 52.796 52.037 -0.548 0.000 0.863 17 A CB -1.482 17.318 19.000 -0.334 0.000 0.989 17 A HN 0.145 8.138 8.150 -0.261 0.000 0.554 18 R N -1.609 118.497 120.500 -0.656 0.000 2.623 18 R HA -0.188 3.865 4.340 -0.478 0.000 0.271 18 R C -1.040 174.809 176.300 -0.752 0.000 1.043 18 R CA 0.819 56.584 56.100 -0.558 0.000 1.083 18 R CB 0.786 30.891 30.300 -0.325 0.000 0.974 18 R HN -0.966 6.968 8.270 -0.490 0.042 0.436 19 F N 3.752 123.505 119.950 -0.328 0.000 2.613 19 F HA 0.261 4.646 4.527 -0.236 0.000 0.310 19 F C -1.752 173.935 175.800 -0.189 0.000 1.085 19 F CA -1.222 56.605 58.000 -0.288 0.000 0.945 19 F CB 4.519 43.277 39.000 -0.403 0.000 1.298 19 F HN -0.206 7.917 8.300 -0.295 0.000 0.455 20 S N 0.337 116.152 115.700 0.192 0.000 2.582 20 S HA 0.358 5.082 4.470 0.185 -0.143 0.287 20 S C -1.722 172.997 174.600 0.198 0.000 1.146 20 S CA -0.364 57.937 58.200 0.168 0.000 0.941 20 S CB 0.727 63.977 63.200 0.084 0.000 1.115 20 S HN -0.040 8.419 8.310 0.249 0.000 0.458 21 C N 3.038 122.495 119.300 0.262 0.000 2.967 21 C HA 0.853 5.374 4.460 0.102 0.000 0.372 21 C C -1.865 173.192 174.990 0.111 0.000 1.455 21 C CA -3.935 55.176 59.018 0.154 0.000 1.638 21 C CB 3.710 31.531 27.740 0.135 0.000 2.096 21 C HN 0.296 8.640 8.230 0.364 0.105 0.466 22 D N -1.272 119.159 120.400 0.052 0.000 2.732 22 D HA 0.541 5.337 4.640 0.052 -0.124 0.229 22 D C -1.378 174.897 176.300 -0.041 0.000 1.152 22 D CA -0.891 53.127 54.000 0.031 0.000 0.854 22 D CB 3.984 44.814 40.800 0.051 0.000 1.590 22 D HN 0.016 8.403 8.370 0.029 0.000 0.468 23 T N -0.233 114.246 114.554 -0.125 0.000 3.193 23 T HA 0.256 4.588 4.350 -0.162 -0.079 0.332 23 T C -2.236 172.148 174.700 -0.526 0.000 1.208 23 T CA -1.146 60.818 62.100 -0.226 0.000 1.080 23 T CB 3.081 71.838 68.868 -0.185 0.000 1.180 23 T HN 0.100 8.264 8.240 -0.126 0.000 0.469 24 D N 0.743 120.868 120.400 -0.459 0.000 2.387 24 D HA -0.016 3.546 4.640 -1.797 0.000 0.251 24 D C -0.785 175.244 176.300 -0.452 0.000 1.141 24 D CA -1.325 52.258 54.000 -0.695 0.000 0.987 24 D CB 1.047 41.766 40.800 -0.134 0.000 1.116 24 D HN -0.091 8.128 8.370 -0.251 0.000 0.491 25 G N -4.469 104.168 108.800 -0.271 0.000 2.554 25 G HA2 0.283 4.450 3.960 -0.077 0.000 0.306 25 G HA3 0.283 4.162 3.960 -0.105 0.017 0.306 25 G C -2.021 172.919 174.900 0.067 0.000 1.320 25 G CA -0.063 44.989 45.100 -0.080 0.000 0.800 25 G HN -0.528 7.695 8.290 -0.111 0.000 0.481 26 E N -3.123 117.108 120.200 0.051 0.000 2.683 26 E HA 0.287 4.695 4.350 0.096 0.000 0.389 26 E C -2.789 173.836 176.600 0.041 0.000 1.040 26 E CA -1.183 55.256 56.400 0.065 0.000 0.739 26 E CB 0.187 29.917 29.700 0.050 0.000 1.597 26 E HN -0.387 7.986 8.360 0.020 0.000 0.381 27 P HA 0.239 4.719 4.420 0.099 0.000 0.293 27 P C -1.525 175.827 177.300 0.087 0.000 1.313 27 P CA -0.611 62.534 63.100 0.076 0.000 0.787 27 P CB 0.286 32.021 31.700 0.058 0.000 0.910 28 V N 1.173 121.175 119.914 0.148 0.000 3.656 28 V HA -0.358 3.829 4.120 0.111 0.000 0.521 28 V C -1.397 174.689 176.094 -0.013 0.000 0.682 28 V CA 0.649 63.008 62.300 0.099 0.000 2.078 28 V CB -0.474 31.424 31.823 0.125 0.000 2.490 28 V HN 0.076 8.375 8.190 0.229 0.029 0.514 29 P HA 0.338 4.714 4.420 -0.073 0.000 0.302 29 P C -1.076 176.189 177.300 -0.059 0.000 1.307 29 P CA -1.153 61.888 63.100 -0.098 0.000 0.754 29 P CB 1.456 33.058 31.700 -0.164 0.000 1.298 30 T N -1.998 112.519 114.554 -0.062 0.000 2.924 30 T HA 0.240 4.579 4.350 -0.019 0.000 0.291 30 T C -2.028 172.633 174.700 -0.066 0.000 1.045 30 T CA -0.994 61.081 62.100 -0.042 0.000 1.015 30 T CB 1.813 70.658 68.868 -0.037 0.000 1.103 30 T HN -0.149 7.919 8.240 -0.077 0.126 0.496 31 V N 0.912 120.799 119.914 -0.046 0.000 2.971 31 V HA 0.374 4.516 4.120 -0.190 -0.136 0.309 31 V C -1.545 174.496 176.094 -0.089 0.000 1.130 31 V CA -1.866 60.368 62.300 -0.111 0.000 0.964 31 V CB 4.049 35.850 31.823 -0.035 0.000 1.029 31 V HN 0.106 8.291 8.190 -0.008 0.000 0.427 32 T N 8.436 122.865 114.554 -0.207 0.000 3.135 32 T HA 0.310 4.663 4.350 0.006 0.000 0.357 32 T C -0.836 173.757 174.700 -0.178 0.000 1.112 32 T CA -0.863 61.172 62.100 -0.109 0.000 1.290 32 T CB 0.760 69.571 68.868 -0.096 0.000 1.018 32 T HN 0.261 8.296 8.240 -0.342 0.000 0.527 33 W N 6.759 127.990 121.300 -0.116 0.000 2.223 33 W HA -0.087 4.662 4.660 -0.106 -0.152 0.334 33 W C -0.451 175.909 176.519 -0.265 0.000 1.334 33 W CA 1.151 58.392 57.345 -0.173 0.000 1.246 33 W CB 0.289 29.607 29.460 -0.237 0.000 1.184 33 W HN 0.135 8.510 8.180 0.326 0.000 0.563 34 L N -3.633 117.514 121.223 -0.127 0.000 2.992 34 L HA 0.252 4.333 4.340 -0.287 0.087 0.252 34 L C -2.058 174.661 176.870 -0.253 0.000 0.983 34 L CA -0.241 54.468 54.840 -0.219 0.000 1.005 34 L CB 3.286 45.266 42.059 -0.133 0.000 1.506 34 L HN 0.452 8.609 8.230 -0.121 0.000 0.414 35 R N 0.609 120.979 120.500 -0.217 0.000 2.549 35 R HA 0.152 4.432 4.340 -0.100 0.000 0.169 35 R C -1.222 175.084 176.300 0.010 0.000 1.299 35 R CA 0.308 56.344 56.100 -0.106 0.000 0.817 35 R CB 0.185 30.426 30.300 -0.098 0.000 1.406 35 R HN 0.536 8.687 8.270 -0.198 0.000 0.483 36 K N -2.752 117.645 120.400 -0.005 0.000 3.048 36 K HA -0.249 4.080 4.320 0.015 0.000 0.274 36 K C -1.114 175.538 176.600 0.088 0.000 1.098 36 K CA 1.117 57.424 56.287 0.033 0.000 0.807 36 K CB -0.659 31.864 32.500 0.038 0.000 1.217 36 K HN 0.221 8.449 8.250 -0.036 0.000 0.477 37 G N -2.738 106.117 108.800 0.092 0.000 4.250 37 G HA2 0.120 4.203 3.960 0.206 0.000 0.295 37 G HA3 0.120 4.309 3.960 0.383 0.000 0.295 37 G C -2.075 172.883 174.900 0.098 0.000 1.081 37 G CA -0.232 44.986 45.100 0.196 0.000 0.854 37 G HN -0.422 7.825 8.290 0.007 0.047 0.524 38 Q N -0.740 119.083 119.800 0.037 0.000 2.459 38 Q HA -0.247 4.095 4.340 0.004 0.000 0.314 38 Q C -0.464 175.521 176.000 -0.025 0.000 1.432 38 Q CA 0.108 55.921 55.803 0.016 0.000 0.823 38 Q CB -0.510 28.257 28.738 0.050 0.000 1.124 38 Q HN 0.012 8.235 8.270 0.030 0.065 0.392 39 V N -8.205 111.664 119.914 -0.075 0.000 5.043 39 V HA -0.403 3.713 4.120 -0.141 -0.080 0.267 39 V C -1.446 174.532 176.094 -0.192 0.000 0.597 39 V CA 1.583 63.812 62.300 -0.118 0.000 0.703 39 V CB -1.983 29.802 31.823 -0.064 0.000 0.558 39 V HN 0.455 8.604 8.190 -0.069 0.000 1.038 40 L N -7.299 113.741 121.223 -0.305 0.000 3.991 40 L HA -0.439 3.649 4.340 -0.419 0.000 0.437 40 L C 0.276 177.010 176.870 -0.227 0.000 1.138 40 L CA 0.878 55.401 54.840 -0.529 0.000 0.964 40 L CB -2.556 38.880 42.059 -1.038 0.000 1.867 40 L HN -0.268 7.772 8.230 -0.292 0.015 1.028 41 S N -2.915 112.794 115.700 0.014 0.000 2.970 41 S HA -0.359 4.114 4.470 0.005 0.000 0.626 41 S C -0.489 174.086 174.600 -0.043 0.000 3.107 41 S CA 2.403 60.625 58.200 0.036 0.000 3.861 41 S CB -0.448 62.815 63.200 0.105 0.000 0.359 41 S HN 0.337 8.599 8.310 0.001 0.049 1.476 42 T N -5.480 109.072 114.554 -0.002 0.000 3.352 42 T HA 0.203 4.516 4.350 -0.062 0.000 0.269 42 T C -0.509 174.210 174.700 0.031 0.000 0.841 42 T CA 0.983 63.075 62.100 -0.013 0.000 0.894 42 T CB 1.817 70.679 68.868 -0.009 0.000 1.238 42 T HN 0.002 8.252 8.240 0.016 0.000 0.586 43 S N -1.591 114.126 115.700 0.028 0.000 2.660 43 S HA 0.100 4.739 4.470 0.052 -0.137 0.262 43 S C 0.488 175.093 174.600 0.008 0.000 1.006 43 S CA 1.129 59.348 58.200 0.031 0.000 1.174 43 S CB 0.138 63.351 63.200 0.021 0.000 0.939 43 S HN -0.296 8.021 8.310 0.012 0.000 0.438 44 A N 2.555 125.368 122.820 -0.012 0.000 1.969 44 A HA -0.069 4.240 4.320 -0.018 0.000 0.218 44 A C 0.824 178.368 177.584 -0.067 0.000 1.169 44 A CA 2.109 54.129 52.037 -0.029 0.000 0.635 44 A CB -0.021 18.962 19.000 -0.028 0.000 0.810 44 A HN 0.375 8.520 8.150 -0.008 0.000 0.445 45 R N -7.208 113.218 120.500 -0.124 0.000 2.556 45 R HA 0.143 4.357 4.340 -0.211 0.000 0.276 45 R C -1.917 174.101 176.300 -0.470 0.000 0.931 45 R CA -0.144 55.771 56.100 -0.309 0.000 1.061 45 R CB 2.234 32.292 30.300 -0.404 0.000 1.432 45 R HN -0.115 8.079 8.270 -0.088 0.023 0.547 46 H N -3.168 115.958 119.070 0.093 0.000 2.980 46 H HA 0.145 4.856 4.556 0.258 0.000 0.367 46 H C -2.314 173.099 175.328 0.142 0.000 1.206 46 H CA -0.897 55.268 56.048 0.195 0.000 1.126 46 H CB 4.028 33.898 29.762 0.181 0.000 1.838 46 H HN -0.502 7.783 8.280 0.007 0.000 0.552 47 Q N 2.738 122.751 119.800 0.354 0.000 2.823 47 Q HA 0.181 4.598 4.340 0.129 0.000 0.370 47 Q C -0.767 175.349 176.000 0.193 0.000 1.110 47 Q CA -1.317 54.600 55.803 0.190 0.000 0.990 47 Q CB -0.274 28.539 28.738 0.125 0.000 1.383 47 Q HN 0.125 8.674 8.270 0.464 0.000 0.430 48 V N 2.311 122.322 119.914 0.162 0.000 3.237 48 V HA -0.158 4.089 4.120 0.068 -0.087 0.305 48 V C 0.339 176.419 176.094 -0.023 0.000 1.096 48 V CA 0.707 62.999 62.300 -0.013 0.000 1.130 48 V CB 0.170 31.822 31.823 -0.285 0.000 1.048 48 V HN -0.526 7.665 8.190 0.144 0.085 0.484 49 T N 1.700 116.223 114.554 -0.051 0.000 2.663 49 T HA 0.134 4.513 4.350 0.048 0.000 0.305 49 T C -2.456 172.311 174.700 0.112 0.000 1.660 49 T CA -0.706 61.417 62.100 0.039 0.000 0.976 49 T CB 1.538 70.428 68.868 0.037 0.000 1.705 49 T HN 0.565 8.705 8.240 -0.167 0.000 0.494 50 T N 3.456 118.083 114.554 0.121 0.000 2.982 50 T HA 0.277 4.749 4.350 0.202 0.000 0.321 50 T C -1.424 173.344 174.700 0.114 0.000 1.229 50 T CA -0.074 62.119 62.100 0.156 0.000 1.044 50 T CB 2.972 71.938 68.868 0.164 0.000 1.184 50 T HN 0.046 8.341 8.240 0.091 0.000 0.477 51 T N 3.400 118.025 114.554 0.119 0.000 2.807 51 T HA 0.370 4.775 4.350 0.091 0.000 0.277 51 T C -0.100 174.675 174.700 0.126 0.000 1.006 51 T CA -2.242 59.922 62.100 0.106 0.000 1.006 51 T CB 1.684 70.614 68.868 0.103 0.000 1.274 51 T HN -0.051 8.174 8.240 0.135 0.096 0.569 52 K N -0.409 120.072 120.400 0.136 0.000 2.015 52 K HA -0.278 4.144 4.320 0.171 0.000 0.220 52 K C 0.823 177.635 176.600 0.353 0.000 1.055 52 K CA 2.980 59.386 56.287 0.198 0.000 0.951 52 K CB 0.255 32.843 32.500 0.146 0.000 0.725 52 K HN 0.209 8.525 8.250 0.110 0.000 0.449 53 Y N -5.322 115.001 120.300 0.037 0.000 2.707 53 Y HA 0.175 4.744 4.550 0.032 0.000 0.249 53 Y C -1.385 174.543 175.900 0.047 0.000 1.166 53 Y CA -1.220 56.901 58.100 0.036 0.000 1.184 53 Y CB 1.220 39.696 38.460 0.027 0.000 1.240 53 Y HN -0.303 8.156 8.280 0.299 0.000 0.547 54 K N -1.147 119.347 120.400 0.157 0.000 2.588 54 K HA 0.384 4.884 4.320 0.105 -0.117 0.250 54 K C -1.371 175.316 176.600 0.144 0.000 0.972 54 K CA -0.979 55.385 56.287 0.128 0.000 0.821 54 K CB 2.938 35.514 32.500 0.126 0.000 1.249 54 K HN -0.451 7.792 8.250 0.165 0.106 0.442 55 S N 3.723 119.538 115.700 0.191 0.000 2.768 55 S HA 0.233 4.901 4.470 0.215 -0.069 0.300 55 S C -1.143 173.635 174.600 0.296 0.000 1.122 55 S CA -1.830 56.538 58.200 0.280 0.000 0.995 55 S CB 2.193 65.646 63.200 0.422 0.000 1.195 55 S HN 0.256 8.676 8.310 0.183 0.000 0.547 56 T N -0.645 114.043 114.554 0.223 0.000 2.927 56 T HA 0.177 4.584 4.350 0.029 -0.040 0.350 56 T C -2.677 171.853 174.700 -0.282 0.000 1.746 56 T CA 0.169 62.264 62.100 -0.008 0.000 1.081 56 T CB 1.778 70.663 68.868 0.030 0.000 1.551 56 T HN 0.052 8.425 8.240 0.223 0.000 0.489 57 F N 5.329 124.896 119.950 -0.639 0.000 2.561 57 F HA 0.507 4.755 4.527 -0.464 0.000 0.313 57 F C -3.041 172.621 175.800 -0.230 0.000 1.126 57 F CA -2.877 54.768 58.000 -0.592 0.000 0.918 57 F CB 3.339 41.646 39.000 -1.155 0.000 1.199 57 F HN -0.034 7.937 8.300 -0.355 0.116 0.444 58 E N 5.645 125.727 120.200 -0.197 0.000 2.320 58 E HA 0.385 4.375 4.350 -0.601 0.000 0.264 58 E C -2.176 174.295 176.600 -0.215 0.000 0.923 58 E CA -2.599 53.573 56.400 -0.381 0.000 0.796 58 E CB 4.828 34.444 29.700 -0.141 0.000 1.262 58 E HN -0.299 8.098 8.360 0.257 0.118 0.428 59 I N 1.973 122.430 120.570 -0.188 0.000 2.521 59 I HA 0.258 4.683 4.170 0.425 0.000 0.277 59 I C -1.486 174.684 176.117 0.087 0.000 1.054 59 I CA -0.379 60.998 61.300 0.128 0.000 1.117 59 I CB 1.527 39.576 38.000 0.081 0.000 1.217 59 I HN -0.215 7.830 8.210 -0.275 0.000 0.469 60 S N 6.432 122.199 115.700 0.112 0.000 2.583 60 S HA 0.206 4.694 4.470 0.030 0.000 0.239 60 S C -0.527 174.112 174.600 0.066 0.000 0.966 60 S CA -0.203 58.032 58.200 0.057 0.000 0.973 60 S CB 0.329 63.552 63.200 0.038 0.000 0.794 60 S HN 0.654 9.023 8.310 0.163 0.039 0.463 61 S N -0.637 115.122 115.700 0.099 0.000 2.619 61 S HA -0.004 4.497 4.470 0.052 0.000 0.179 61 S C -1.665 172.972 174.600 0.062 0.000 0.810 61 S CA -0.424 57.812 58.200 0.060 0.000 0.898 61 S CB -0.189 63.027 63.200 0.026 0.000 1.650 61 S HN -0.295 8.024 8.310 0.162 0.088 0.554 62 V N 3.056 123.062 119.914 0.153 0.000 2.752 62 V HA -0.195 4.170 4.120 0.408 0.000 0.306 62 V C -0.645 175.501 176.094 0.087 0.000 1.099 62 V CA 1.166 63.609 62.300 0.239 0.000 1.240 62 V CB 0.681 32.661 31.823 0.261 0.000 0.887 62 V HN -0.128 8.159 8.190 0.161 0.000 0.499 63 Q N 8.947 128.773 119.800 0.044 0.000 3.182 63 Q HA 0.187 4.538 4.340 0.018 0.000 0.212 63 Q C 1.148 177.185 176.000 0.062 0.000 1.099 63 Q CA -1.309 54.504 55.803 0.017 0.000 0.680 63 Q CB 0.726 29.433 28.738 -0.052 0.000 3.554 63 Q HN 0.129 8.426 8.270 0.044 0.000 0.361 64 A N 0.072 122.918 122.820 0.044 0.000 1.971 64 A HA -0.224 4.122 4.320 0.045 0.000 0.222 64 A C 0.004 177.648 177.584 0.101 0.000 1.182 64 A CA 2.303 54.374 52.037 0.057 0.000 0.649 64 A CB -0.325 18.700 19.000 0.041 0.000 0.818 64 A HN 0.423 8.585 8.150 0.021 0.000 0.458 65 S N -2.810 112.984 115.700 0.157 0.000 2.640 65 S HA -0.152 4.444 4.470 0.210 0.000 0.262 65 S C -0.335 174.451 174.600 0.311 0.000 1.232 65 S CA -0.685 57.673 58.200 0.263 0.000 0.988 65 S CB 1.040 64.456 63.200 0.359 0.000 1.034 65 S HN -0.644 7.730 8.310 0.134 0.016 0.569 66 D N -0.204 120.433 120.400 0.395 0.000 4.874 66 D HA -0.253 4.088 4.640 -0.499 0.000 0.228 66 D C -1.450 174.811 176.300 -0.065 0.000 1.423 66 D CA 1.661 55.679 54.000 0.030 0.000 1.130 66 D CB -0.751 40.144 40.800 0.159 0.000 0.564 66 D HN 0.006 8.720 8.370 0.573 0.000 0.272 67 E N 1.020 121.109 120.200 -0.184 0.000 2.629 67 E HA 0.132 4.436 4.350 -0.078 0.000 0.203 67 E C -1.588 174.943 176.600 -0.115 0.000 0.939 67 E CA -0.436 55.909 56.400 -0.092 0.000 1.439 67 E CB 2.499 32.196 29.700 -0.004 0.000 1.490 67 E HN 0.062 8.185 8.360 -0.396 0.000 0.804 68 G N 0.613 109.297 108.800 -0.193 0.000 2.530 68 G HA2 -0.183 3.764 3.960 -0.100 0.000 0.081 68 G HA3 -0.183 3.742 3.960 -0.059 0.000 0.081 68 G C -1.944 172.899 174.900 -0.096 0.000 1.062 68 G CA 0.118 45.151 45.100 -0.112 0.000 1.108 68 G HN -0.545 7.529 8.290 -0.360 0.000 0.466 69 N N 3.064 121.746 118.700 -0.031 0.000 2.160 69 N HA -0.326 4.572 4.740 -0.085 -0.209 0.283 69 N C -1.223 174.301 175.510 0.024 0.000 1.363 69 N CA 0.729 53.750 53.050 -0.047 0.000 0.848 69 N CB -1.173 37.292 38.487 -0.036 0.000 1.127 69 N HN 0.115 8.481 8.380 -0.022 0.000 0.493 70 Y N 4.789 124.762 120.300 -0.546 0.000 2.361 70 Y HA 0.128 4.474 4.550 -0.340 0.000 0.337 70 Y C -1.313 173.654 175.900 -1.554 0.000 0.965 70 Y CA -1.248 56.435 58.100 -0.695 0.000 1.091 70 Y CB 3.515 41.779 38.460 -0.326 0.000 1.182 70 Y HN -0.207 7.674 8.280 -0.463 0.120 0.450 71 S N 2.349 117.635 115.700 -0.690 0.000 2.810 71 S HA 0.541 4.674 4.470 -0.718 -0.094 0.315 71 S C -2.147 172.360 174.600 -0.155 0.000 1.138 71 S CA -1.618 56.291 58.200 -0.484 0.000 0.889 71 S CB 3.901 66.919 63.200 -0.304 0.000 1.236 71 S HN 0.219 8.277 8.310 -0.420 0.000 0.548 72 V N 2.158 121.917 119.914 -0.259 0.000 2.509 72 V HA 0.249 3.942 4.120 -0.712 0.000 0.289 72 V C -2.302 173.500 176.094 -0.485 0.000 1.026 72 V CA -2.071 59.805 62.300 -0.706 0.000 0.872 72 V CB 2.155 33.040 31.823 -1.563 0.000 1.017 72 V HN 0.060 8.149 8.190 -0.168 0.000 0.436 73 V N 8.861 128.552 119.914 -0.371 0.000 2.389 73 V HA 0.321 4.426 4.120 -0.218 -0.116 0.264 73 V C -1.610 174.332 176.094 -0.253 0.000 1.049 73 V CA -2.167 59.984 62.300 -0.249 0.000 0.932 73 V CB -0.972 30.746 31.823 -0.175 0.000 1.011 73 V HN -0.104 7.870 8.190 -0.360 0.000 0.475 74 V N 8.549 128.327 119.914 -0.226 0.000 2.334 74 V HA 0.301 4.452 4.120 -0.189 -0.145 0.281 74 V C -0.030 175.985 176.094 -0.132 0.000 1.016 74 V CA -2.129 60.057 62.300 -0.190 0.000 0.832 74 V CB 1.057 32.755 31.823 -0.208 0.000 0.999 74 V HN -0.585 7.393 8.190 -0.211 0.085 0.439 75 E N 8.270 128.406 120.200 -0.106 0.000 2.855 75 E HA -0.095 4.266 4.350 -0.079 -0.058 0.259 75 E C -0.876 175.677 176.600 -0.079 0.000 1.390 75 E CA 0.239 56.590 56.400 -0.081 0.000 1.069 75 E CB 1.003 30.665 29.700 -0.064 0.000 1.172 75 E HN 0.486 8.712 8.360 -0.104 0.071 0.668 76 N N 0.399 119.062 118.700 -0.062 0.000 2.664 76 N HA 0.175 4.871 4.740 -0.074 0.000 0.287 76 N C -0.116 175.373 175.510 -0.036 0.000 1.869 76 N CA -1.103 51.911 53.050 -0.059 0.000 0.832 76 N CB 0.528 38.980 38.487 -0.059 0.000 1.293 76 N HN -0.121 8.150 8.380 -0.053 0.077 0.498 77 S N 0.132 115.814 115.700 -0.030 0.000 3.350 77 S HA -0.361 4.101 4.470 -0.013 0.000 0.341 77 S C -0.778 173.814 174.600 -0.014 0.000 1.176 77 S CA 2.343 60.534 58.200 -0.015 0.000 0.972 77 S CB -1.616 61.581 63.200 -0.004 0.000 0.953 77 S HN -0.037 8.252 8.310 -0.036 0.000 0.565 78 E N -3.758 116.429 120.200 -0.020 0.000 1.167 78 E HA 0.031 4.371 4.350 -0.016 0.000 0.205 78 E C -0.927 175.660 176.600 -0.023 0.000 0.977 78 E CA 0.334 56.723 56.400 -0.018 0.000 0.902 78 E CB 0.352 30.045 29.700 -0.012 0.000 4.818 78 E HN -0.148 8.140 8.360 -0.027 0.056 0.613 79 G N -0.699 108.083 108.800 -0.029 0.000 2.753 79 G HA2 0.142 4.084 3.960 -0.030 0.000 0.285 79 G HA3 0.142 4.081 3.960 -0.035 0.000 0.285 79 G C -2.528 172.345 174.900 -0.044 0.000 1.344 79 G CA -0.679 44.401 45.100 -0.034 0.000 1.050 79 G HN -0.696 7.451 8.290 -0.031 0.124 0.532 80 K N -1.188 119.183 120.400 -0.048 0.000 2.553 80 K HA 0.373 4.653 4.320 -0.067 0.000 0.250 80 K C -1.810 174.750 176.600 -0.065 0.000 0.953 80 K CA -0.659 55.593 56.287 -0.059 0.000 0.800 80 K CB 2.112 34.581 32.500 -0.052 0.000 1.243 80 K HN -0.105 8.118 8.250 -0.044 0.000 0.435 81 Q N 4.209 123.959 119.800 -0.083 0.000 2.991 81 Q HA 0.339 4.637 4.340 -0.070 0.000 0.322 81 Q C -2.422 173.513 176.000 -0.107 0.000 0.978 81 Q CA -1.005 54.747 55.803 -0.085 0.000 0.787 81 Q CB 4.113 32.799 28.738 -0.086 0.000 1.492 81 Q HN -0.141 7.964 8.270 -0.094 0.109 0.498 82 E N -4.136 116.000 120.200 -0.106 0.000 2.431 82 E HA 0.297 4.755 4.350 -0.175 -0.214 0.287 82 E C -1.749 174.791 176.600 -0.099 0.000 1.032 82 E CA -0.382 55.941 56.400 -0.128 0.000 0.839 82 E CB 3.053 32.686 29.700 -0.112 0.000 1.218 82 E HN 0.070 8.377 8.360 -0.088 0.000 0.424 83 A N 3.475 126.231 122.820 -0.107 0.000 2.363 83 A HA 0.399 4.713 4.320 -0.011 0.000 0.296 83 A C -1.232 176.400 177.584 0.080 0.000 1.237 83 A CA -0.945 51.079 52.037 -0.022 0.000 0.773 83 A CB 1.563 20.535 19.000 -0.047 0.000 1.153 83 A HN 0.431 8.481 8.150 -0.167 0.000 0.473 84 E N 4.692 124.929 120.200 0.060 0.000 2.242 84 E HA 0.136 4.396 4.350 -0.150 0.000 0.275 84 E C -1.186 175.504 176.600 0.150 0.000 1.002 84 E CA -0.420 55.977 56.400 -0.005 0.000 0.841 84 E CB 1.922 31.576 29.700 -0.075 0.000 1.109 84 E HN 0.202 8.578 8.360 0.027 0.000 0.394 85 F N -2.287 117.645 119.950 -0.029 0.000 3.305 85 F HA 0.416 4.947 4.527 0.006 0.000 0.330 85 F C -1.600 174.227 175.800 0.045 0.000 1.233 85 F CA -1.956 56.039 58.000 -0.008 0.000 0.962 85 F CB 1.671 40.624 39.000 -0.078 0.000 1.540 85 F HN 0.322 8.087 8.300 -0.890 0.000 0.524 86 T N -0.746 113.958 114.554 0.250 0.000 3.578 86 T HA 0.053 4.544 4.350 -0.034 -0.162 0.329 86 T C -1.817 173.023 174.700 0.233 0.000 0.913 86 T CA 0.194 62.360 62.100 0.109 0.000 1.029 86 T CB 0.885 69.790 68.868 0.062 0.000 1.045 86 T HN 0.124 8.671 8.240 0.511 0.000 0.460 87 L N 10.513 131.847 121.223 0.184 0.000 2.294 87 L HA 0.899 5.638 4.340 0.216 -0.269 0.283 87 L C -1.661 175.143 176.870 -0.110 0.000 1.015 87 L CA -2.053 52.882 54.840 0.159 0.000 0.831 87 L CB 2.850 45.151 42.059 0.404 0.000 1.217 87 L HN 0.321 8.541 8.230 0.055 0.044 0.420 88 T N 6.632 121.148 114.554 -0.063 0.000 2.849 88 T HA 0.212 4.561 4.350 -0.153 -0.091 0.276 88 T C -1.084 173.549 174.700 -0.112 0.000 0.971 88 T CA -1.574 60.462 62.100 -0.108 0.000 0.949 88 T CB 1.481 70.309 68.868 -0.066 0.000 1.093 88 T HN -0.173 8.065 8.240 -0.004 0.000 0.545 89 I N -5.557 114.939 120.570 -0.124 0.000 2.913 89 I HA 0.522 4.863 4.170 -0.118 -0.242 0.302 89 I C -0.914 175.070 176.117 -0.223 0.000 1.246 89 I CA -2.687 58.534 61.300 -0.133 0.000 1.010 89 I CB 3.816 41.769 38.000 -0.078 0.000 1.259 89 I HN -0.067 8.071 8.210 -0.121 0.000 0.434 90 Q N 3.754 123.322 119.800 -0.387 0.000 2.644 90 Q HA 0.089 4.167 4.340 -0.436 0.000 0.245 90 Q C -1.164 174.569 176.000 -0.445 0.000 1.064 90 Q CA -1.717 53.694 55.803 -0.653 0.000 0.860 90 Q CB 0.252 27.990 28.738 -1.667 0.000 1.145 90 Q HN -0.053 7.887 8.270 -0.339 0.126 0.515 91 K N 0.000 120.287 120.400 -0.188 0.000 2.780 91 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 91 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 91 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 91 K HN 0.000 8.152 8.250 -0.163 0.000 0.543