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 2jyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAEEWYFGKI TRRESERLLL NPENPRGTFL VRESETTKGA YCLSVSDFDN DATA SEQUENCE AKGLNVKHYK IRKLDSGGFY ITSRTQFSSL QQLVAYYSKH ADGLCHRLTN DATA SEQUENCE VCPTSK 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 Q HA 0.000 4.224 4.340 -0.193 0.000 0.214 1 Q C 0.000 175.809 176.000 -0.318 0.000 1.003 1 Q CA 0.000 55.671 55.803 -0.220 0.000 1.022 1 Q CB 0.000 28.621 28.738 -0.195 0.000 1.108 2 A N 4.959 127.565 122.820 -0.356 0.000 2.805 2 A HA 0.239 4.449 4.320 -0.492 -0.185 0.301 2 A C -0.190 177.065 177.584 -0.549 0.000 1.557 2 A CA -0.612 51.118 52.037 -0.512 0.000 1.254 2 A CB -0.171 18.413 19.000 -0.693 0.000 1.114 2 A HN 0.533 8.500 8.150 -0.305 0.000 0.553 3 E N 5.690 125.576 120.200 -0.524 0.000 2.238 3 E HA -0.218 3.879 4.350 -0.421 0.000 0.264 3 E C 0.360 176.527 176.600 -0.723 0.000 1.136 3 E CA 0.174 56.244 56.400 -0.551 0.000 0.929 3 E CB -0.030 29.336 29.700 -0.556 0.000 1.010 3 E HN -0.153 7.897 8.360 -0.516 0.000 0.440 4 E N 4.418 124.316 120.200 -0.504 0.000 3.964 4 E HA -0.405 3.785 4.350 -0.268 0.000 0.257 4 E C -0.097 176.350 176.600 -0.255 0.000 1.307 4 E CA 2.950 59.147 56.400 -0.339 0.000 2.046 4 E CB -1.781 27.838 29.700 -0.135 0.000 1.811 4 E HN 0.484 8.606 8.360 -0.397 0.000 0.270 5 W N -5.153 116.164 121.300 0.029 0.000 2.523 5 W HA -0.132 4.593 4.660 0.107 0.000 0.278 5 W C -0.059 176.647 176.519 0.312 0.000 1.236 5 W CA -0.964 56.474 57.345 0.155 0.000 1.306 5 W CB 0.327 29.931 29.460 0.240 0.000 1.101 5 W HN -0.608 6.992 8.180 -0.952 0.010 0.577 6 Y N 2.982 123.115 120.300 -0.278 0.000 2.636 6 Y HA 0.176 5.004 4.550 0.232 -0.139 0.341 6 Y C -1.060 174.770 175.900 -0.116 0.000 1.169 6 Y CA -2.317 55.704 58.100 -0.132 0.000 1.498 6 Y CB -2.111 36.020 38.460 -0.549 0.000 1.362 6 Y HN 0.295 7.963 8.280 -0.877 0.086 0.494 7 F N 6.545 126.596 119.950 0.168 0.000 2.293 7 F HA -0.236 4.249 4.527 -0.071 0.000 0.297 7 F C 0.396 176.173 175.800 -0.040 0.000 1.089 7 F CA 2.348 60.358 58.000 0.017 0.000 1.377 7 F CB 0.827 39.860 39.000 0.054 0.000 1.051 7 F HN -0.435 8.318 8.300 0.755 0.000 0.511 8 G N -3.042 105.907 108.800 0.247 0.000 2.384 8 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.204 8 G HA3 -0.226 3.719 3.960 -0.025 0.000 0.204 8 G C -1.763 173.274 174.900 0.228 0.000 1.237 8 G CA -0.544 44.616 45.100 0.102 0.000 1.060 8 G HN -0.898 7.718 8.290 0.543 0.000 0.514 9 K N 2.102 122.580 120.400 0.131 0.000 3.006 9 K HA 0.069 4.669 4.320 0.122 -0.207 0.265 9 K C -0.229 176.422 176.600 0.084 0.000 1.279 9 K CA -0.943 55.406 56.287 0.103 0.000 1.229 9 K CB -2.184 30.351 32.500 0.057 0.000 1.555 9 K HN 0.189 8.483 8.250 0.074 0.000 0.300 10 I N -1.748 118.890 120.570 0.112 0.000 2.441 10 I HA 0.048 4.354 4.170 0.066 -0.096 0.287 10 I C 0.328 176.481 176.117 0.059 0.000 1.049 10 I CA -0.659 60.690 61.300 0.082 0.000 1.381 10 I CB 0.761 38.815 38.000 0.091 0.000 1.409 10 I HN -0.292 7.927 8.210 0.159 0.087 0.523 11 T N 3.058 117.635 114.554 0.039 0.000 2.766 11 T HA 0.138 4.505 4.350 0.028 0.000 0.295 11 T C 0.979 175.696 174.700 0.029 0.000 1.024 11 T CA -1.212 60.905 62.100 0.027 0.000 1.018 11 T CB 2.014 70.891 68.868 0.016 0.000 1.002 11 T HN 0.632 9.304 8.240 0.035 -0.412 0.532 12 R N 1.700 122.213 120.500 0.022 0.000 2.096 12 R HA -0.375 4.011 4.340 0.078 0.000 0.240 12 R C 1.801 178.125 176.300 0.040 0.000 1.139 12 R CA 4.477 60.599 56.100 0.036 0.000 0.952 12 R CB -0.141 30.146 30.300 -0.022 0.000 0.854 12 R HN 0.760 9.035 8.270 0.008 0.000 0.436 13 R N -3.519 116.992 120.500 0.018 0.000 2.081 13 R HA -0.200 4.311 4.340 0.021 -0.158 0.235 13 R C 2.834 179.142 176.300 0.012 0.000 1.131 13 R CA 2.727 58.836 56.100 0.015 0.000 0.960 13 R CB -0.876 29.428 30.300 0.007 0.000 0.856 13 R HN 0.301 8.577 8.270 0.009 0.000 0.436 14 E N -0.315 119.891 120.200 0.010 0.000 2.077 14 E HA -0.305 4.047 4.350 0.004 0.000 0.193 14 E C 2.603 179.193 176.600 -0.017 0.000 0.989 14 E CA 2.783 59.185 56.400 0.004 0.000 0.800 14 E CB -0.497 29.211 29.700 0.013 0.000 0.746 14 E HN -0.691 7.676 8.360 0.013 0.000 0.452 15 S N -0.590 115.099 115.700 -0.019 0.000 2.368 15 S HA -0.283 4.105 4.470 -0.136 0.000 0.224 15 S C 1.917 176.491 174.600 -0.045 0.000 1.029 15 S CA 3.001 61.164 58.200 -0.063 0.000 0.988 15 S CB -0.449 62.735 63.200 -0.027 0.000 0.838 15 S HN -0.236 7.986 8.310 0.005 0.090 0.462 16 E N 2.043 122.248 120.200 0.008 0.000 2.077 16 E HA -0.457 3.898 4.350 0.008 0.000 0.193 16 E C 2.227 178.824 176.600 -0.005 0.000 0.989 16 E CA 3.342 59.752 56.400 0.016 0.000 0.800 16 E CB -0.249 29.480 29.700 0.048 0.000 0.746 16 E HN 0.285 8.663 8.360 0.030 0.000 0.452 17 R N -0.778 119.719 120.500 -0.006 0.000 2.105 17 R HA -0.259 4.080 4.340 -0.002 0.000 0.239 17 R C 1.202 177.491 176.300 -0.019 0.000 1.135 17 R CA 2.287 58.382 56.100 -0.008 0.000 0.967 17 R CB -0.444 29.854 30.300 -0.003 0.000 0.861 17 R HN -0.456 7.812 8.270 -0.002 0.000 0.442 18 L N -4.778 116.420 121.223 -0.042 0.000 2.095 18 L HA -0.220 4.100 4.340 -0.034 0.000 0.204 18 L C 2.257 179.089 176.870 -0.063 0.000 1.080 18 L CA 1.811 56.615 54.840 -0.060 0.000 0.759 18 L CB -0.028 41.958 42.059 -0.122 0.000 0.914 18 L HN -0.887 7.197 8.230 -0.050 0.116 0.439 19 L N -2.074 119.107 121.223 -0.070 0.000 2.131 19 L HA -0.190 4.110 4.340 -0.066 0.000 0.206 19 L C 2.306 179.160 176.870 -0.026 0.000 1.087 19 L CA 2.250 57.055 54.840 -0.058 0.000 0.767 19 L CB 0.143 42.160 42.059 -0.070 0.000 0.917 19 L HN 0.013 8.119 8.230 -0.071 0.082 0.441 20 L N -4.847 116.368 121.223 -0.014 0.000 2.873 20 L HA -0.020 4.328 4.340 0.013 0.000 0.252 20 L C -0.780 176.093 176.870 0.005 0.000 1.266 20 L CA -0.661 54.182 54.840 0.004 0.000 1.111 20 L CB -3.017 39.048 42.059 0.011 0.000 1.440 20 L HN 0.023 8.135 8.230 -0.017 0.108 0.427 21 N N 1.691 120.389 118.700 -0.004 0.000 2.408 21 N HA 0.294 5.034 4.740 -0.000 0.000 0.257 21 N C -0.958 174.549 175.510 -0.006 0.000 1.064 21 N CA -1.550 51.498 53.050 -0.005 0.000 0.952 21 N CB 1.324 39.804 38.487 -0.010 0.000 1.093 21 N HN -0.459 7.781 8.380 -0.011 0.133 0.490 22 P HA -0.177 4.248 4.420 0.009 0.000 0.223 22 P C -0.669 176.606 177.300 -0.041 0.000 1.144 22 P CA 1.743 64.839 63.100 -0.006 0.000 0.783 22 P CB 0.293 31.996 31.700 0.005 0.000 0.771 23 E N -6.199 113.980 120.200 -0.035 0.000 2.489 23 E HA -0.087 4.228 4.350 -0.057 0.000 0.193 23 E C -0.158 176.411 176.600 -0.052 0.000 1.057 23 E CA -0.388 55.985 56.400 -0.045 0.000 0.866 23 E CB -0.642 29.041 29.700 -0.028 0.000 0.916 23 E HN 0.031 8.319 8.360 -0.022 0.059 0.500 24 N N 2.390 121.060 118.700 -0.050 0.000 2.488 24 N HA 0.205 4.923 4.740 -0.037 0.000 0.274 24 N C -1.733 173.728 175.510 -0.081 0.000 1.111 24 N CA -1.806 51.216 53.050 -0.046 0.000 0.974 24 N CB 0.349 38.819 38.487 -0.028 0.000 1.089 24 N HN -0.162 8.004 8.380 -0.041 0.189 0.465 25 P HA 0.122 4.434 4.420 -0.180 0.000 0.279 25 P C -0.792 176.461 177.300 -0.078 0.000 1.252 25 P CA -0.851 62.188 63.100 -0.102 0.000 0.811 25 P CB 1.581 33.248 31.700 -0.055 0.000 1.035 26 R N 2.168 122.590 120.500 -0.130 0.000 2.458 26 R HA -0.245 4.247 4.340 -0.095 -0.210 0.303 26 R C 1.093 177.259 176.300 -0.223 0.000 1.013 26 R CA 1.506 57.496 56.100 -0.184 0.000 1.026 26 R CB -0.009 30.133 30.300 -0.264 0.000 0.948 26 R HN 0.387 8.552 8.270 -0.175 0.000 0.417 27 G N 6.497 115.263 108.800 -0.056 0.000 2.227 27 G HA2 -0.273 3.944 3.960 0.428 0.000 0.168 27 G HA3 -0.273 3.893 3.960 0.343 0.000 0.168 27 G C -0.275 174.816 174.900 0.318 0.000 1.006 27 G CA -0.404 44.848 45.100 0.254 0.000 0.684 27 G HN 0.627 8.898 8.290 -0.031 0.000 0.489 28 T N 6.975 121.633 114.554 0.174 0.000 2.761 28 T HA 0.435 5.152 4.350 0.110 -0.301 0.287 28 T C -0.856 173.957 174.700 0.187 0.000 0.931 28 T CA 2.485 64.661 62.100 0.127 0.000 1.164 28 T CB -0.595 68.290 68.868 0.029 0.000 0.876 28 T HN -0.612 7.622 8.240 0.090 0.059 0.534 29 F N 4.336 124.333 119.950 0.079 0.000 2.631 29 F HA 1.249 6.019 4.527 0.047 -0.214 0.328 29 F C -2.761 173.104 175.800 0.108 0.000 1.067 29 F CA -3.359 54.690 58.000 0.081 0.000 0.969 29 F CB 4.387 43.450 39.000 0.104 0.000 1.332 29 F HN 0.645 8.874 8.300 -0.119 0.000 0.490 30 L N -6.869 114.491 121.223 0.228 0.000 2.724 30 L HA 0.452 4.968 4.340 0.293 0.000 0.258 30 L C -2.986 174.065 176.870 0.301 0.000 0.967 30 L CA -0.354 54.610 54.840 0.206 0.000 0.891 30 L CB 3.696 45.675 42.059 -0.133 0.000 1.456 30 L HN 0.326 8.753 8.230 0.327 0.000 0.416 31 V N 1.452 121.608 119.914 0.403 0.000 2.357 31 V HA 0.811 5.338 4.120 0.267 -0.248 0.284 31 V C -1.617 174.712 176.094 0.393 0.000 1.018 31 V CA -2.961 59.540 62.300 0.336 0.000 0.841 31 V CB 2.518 34.488 31.823 0.245 0.000 0.991 31 V HN 0.715 9.112 8.190 0.531 0.111 0.437 32 R N 7.245 127.935 120.500 0.317 0.000 2.598 32 R HA 0.731 5.450 4.340 0.379 -0.152 0.279 32 R C -1.505 174.993 176.300 0.331 0.000 0.984 32 R CA -2.732 53.555 56.100 0.311 0.000 0.999 32 R CB 2.961 33.371 30.300 0.183 0.000 1.114 32 R HN 0.716 9.142 8.270 0.260 0.000 0.493 33 E N 2.500 122.871 120.200 0.284 0.000 2.130 33 E HA 0.146 4.348 4.350 -0.247 0.000 0.284 33 E C -0.979 175.594 176.600 -0.045 0.000 1.018 33 E CA -1.079 55.329 56.400 0.014 0.000 0.817 33 E CB 1.683 31.439 29.700 0.094 0.000 1.078 33 E HN 0.560 8.979 8.360 0.309 0.126 0.396 34 S N 6.867 122.496 115.700 -0.118 0.000 2.481 34 S HA -0.013 4.450 4.470 -0.012 0.000 0.276 34 S C 0.259 174.822 174.600 -0.063 0.000 1.247 34 S CA -0.377 57.790 58.200 -0.055 0.000 1.053 34 S CB 0.506 63.681 63.200 -0.041 0.000 0.925 34 S HN -0.049 8.123 8.310 -0.229 0.000 0.491 35 E N 6.129 126.312 120.200 -0.028 0.000 2.400 35 E HA -0.014 4.318 4.350 -0.030 0.000 0.195 35 E C 0.815 177.404 176.600 -0.018 0.000 1.012 35 E CA 1.539 57.926 56.400 -0.022 0.000 0.875 35 E CB -0.084 29.612 29.700 -0.007 0.000 0.859 35 E HN 0.696 9.048 8.360 -0.013 0.000 0.498 36 T N -0.431 114.112 114.554 -0.018 0.000 3.081 36 T HA -0.020 4.321 4.350 -0.014 0.000 0.255 36 T C -0.009 174.680 174.700 -0.018 0.000 1.113 36 T CA 0.610 62.700 62.100 -0.017 0.000 1.082 36 T CB 0.334 69.190 68.868 -0.019 0.000 0.939 36 T HN -0.594 7.595 8.240 -0.019 0.040 0.506 37 T N 4.229 118.769 114.554 -0.023 0.000 3.077 37 T HA 0.129 4.470 4.350 -0.014 0.000 0.359 37 T C -1.905 172.775 174.700 -0.033 0.000 1.108 37 T CA -0.597 61.490 62.100 -0.021 0.000 1.170 37 T CB 1.236 70.096 68.868 -0.015 0.000 1.045 37 T HN -0.618 7.570 8.240 -0.028 0.035 0.505 38 K N 4.474 124.859 120.400 -0.026 0.000 2.382 38 K HA -0.084 4.336 4.320 -0.057 -0.135 0.275 38 K C 1.946 178.532 176.600 -0.023 0.000 1.009 38 K CA 0.341 56.608 56.287 -0.032 0.000 0.970 38 K CB -0.033 32.459 32.500 -0.013 0.000 0.934 38 K HN 0.083 8.323 8.250 -0.016 0.000 0.479 39 G N 1.813 110.592 108.800 -0.036 0.000 2.136 39 G HA2 -0.415 3.573 3.960 0.047 0.000 0.242 39 G HA3 -0.415 3.565 3.960 0.032 0.000 0.242 39 G C -1.924 172.999 174.900 0.038 0.000 0.989 39 G CA 0.308 45.419 45.100 0.017 0.000 0.682 39 G HN 0.733 8.980 8.290 -0.071 0.000 0.522 40 A N -3.248 119.542 122.820 -0.050 0.000 2.486 40 A HA 0.642 5.169 4.320 0.159 -0.111 0.300 40 A C -2.332 175.182 177.584 -0.116 0.000 1.048 40 A CA -0.789 51.259 52.037 0.019 0.000 0.696 40 A CB 3.042 22.055 19.000 0.020 0.000 1.278 40 A HN -0.882 7.149 8.150 -0.136 0.037 0.405 41 Y N -1.433 118.923 120.300 0.094 0.000 2.631 41 Y HA 0.721 5.413 4.550 0.084 -0.091 0.328 41 Y C -1.019 174.920 175.900 0.066 0.000 1.118 41 Y CA -1.069 57.071 58.100 0.067 0.000 1.206 41 Y CB 4.637 43.092 38.460 -0.007 0.000 1.337 41 Y HN 0.568 9.067 8.280 0.365 0.000 0.515 42 C N 0.555 120.008 119.300 0.256 0.000 2.522 42 C HA 0.494 5.199 4.460 0.190 -0.131 0.344 42 C C -1.878 173.236 174.990 0.207 0.000 1.104 42 C CA -1.846 57.294 59.018 0.204 0.000 1.317 42 C CB 1.824 29.674 27.740 0.183 0.000 1.896 42 C HN 0.870 9.285 8.230 0.308 0.000 0.443 43 L N 10.030 131.366 121.223 0.188 0.000 2.312 43 L HA 0.432 5.069 4.340 0.207 -0.173 0.287 43 L C -1.999 174.999 176.870 0.213 0.000 1.091 43 L CA -0.682 54.271 54.840 0.188 0.000 0.846 43 L CB -0.132 41.992 42.059 0.109 0.000 1.219 43 L HN 0.076 8.416 8.230 0.183 0.000 0.439 44 S N 6.993 122.796 115.700 0.171 0.000 2.438 44 S HA 0.394 5.045 4.470 0.033 -0.161 0.293 44 S C -1.668 172.987 174.600 0.092 0.000 1.141 44 S CA -0.921 57.314 58.200 0.057 0.000 1.080 44 S CB 1.220 64.395 63.200 -0.041 0.000 0.978 44 S HN 0.745 9.164 8.310 0.181 0.000 0.479 45 V N 7.975 127.938 119.914 0.082 0.000 2.555 45 V HA 0.588 4.998 4.120 0.198 -0.172 0.302 45 V C -2.090 174.031 176.094 0.046 0.000 1.038 45 V CA -2.686 59.699 62.300 0.141 0.000 0.887 45 V CB 4.419 36.373 31.823 0.218 0.000 0.991 45 V HN 0.704 8.915 8.190 0.036 0.000 0.434 46 S N 9.893 125.625 115.700 0.054 0.000 2.399 46 S HA 0.242 4.706 4.470 -0.010 0.000 0.301 46 S C -0.998 173.621 174.600 0.032 0.000 1.093 46 S CA -0.409 57.803 58.200 0.020 0.000 1.077 46 S CB -0.616 62.592 63.200 0.014 0.000 0.980 46 S HN 1.012 9.266 8.310 0.097 0.114 0.494 47 D N 5.291 125.710 120.400 0.033 0.000 2.387 47 D HA 0.224 4.858 4.640 -0.010 0.000 0.251 47 D C -1.911 174.457 176.300 0.114 0.000 1.141 47 D CA 0.500 54.522 54.000 0.036 0.000 0.987 47 D CB 2.847 43.665 40.800 0.031 0.000 1.116 47 D HN 0.352 8.733 8.370 0.017 0.000 0.491 48 F N 0.367 120.271 119.950 -0.076 0.000 2.585 48 F HA 0.445 5.138 4.527 -0.041 -0.191 0.319 48 F C -2.049 173.729 175.800 -0.037 0.000 1.165 48 F CA -1.016 56.951 58.000 -0.055 0.000 0.949 48 F CB 3.701 42.662 39.000 -0.065 0.000 1.218 48 F HN 0.159 8.515 8.300 0.094 0.000 0.453 49 D N 7.208 127.214 120.400 -0.656 0.000 2.646 49 D HA 0.233 4.685 4.640 -0.313 0.000 0.245 49 D C -1.339 174.530 176.300 -0.720 0.000 1.099 49 D CA -0.552 53.153 54.000 -0.492 0.000 0.849 49 D CB 3.798 44.452 40.800 -0.244 0.000 1.448 49 D HN 0.127 8.054 8.370 -0.737 0.000 0.489 50 N N 3.197 121.627 118.700 -0.450 0.000 3.111 50 N HA -0.098 4.374 4.740 -0.446 0.000 0.302 50 N C -1.279 174.119 175.510 -0.186 0.000 1.317 50 N CA -0.041 52.825 53.050 -0.306 0.000 1.151 50 N CB -1.234 37.201 38.487 -0.087 0.000 1.456 50 N HN 0.468 8.685 8.380 -0.272 0.000 0.547 51 A N -1.840 120.850 122.820 -0.216 0.000 2.260 51 A HA 0.157 4.418 4.320 -0.098 0.000 0.153 51 A C -0.100 177.407 177.584 -0.128 0.000 1.906 51 A CA 0.726 52.685 52.037 -0.130 0.000 1.444 51 A CB 1.385 20.327 19.000 -0.096 0.000 1.615 51 A HN 0.327 8.172 8.150 -0.318 0.114 0.356 52 K N -1.457 118.836 120.400 -0.180 0.000 2.399 52 K HA 0.238 4.501 4.320 -0.095 0.000 0.196 52 K C 0.628 177.134 176.600 -0.156 0.000 1.103 52 K CA -0.663 55.541 56.287 -0.138 0.000 0.986 52 K CB 1.401 33.830 32.500 -0.118 0.000 0.952 52 K HN -0.254 7.735 8.250 -0.251 0.110 0.541 53 G N -0.106 108.522 108.800 -0.287 0.000 2.584 53 G HA2 -0.311 3.432 3.960 -0.361 0.000 0.229 53 G HA3 -0.311 3.598 3.960 -0.085 0.000 0.229 53 G C -2.275 172.522 174.900 -0.171 0.000 1.320 53 G CA -0.538 44.414 45.100 -0.246 0.000 0.891 53 G HN -0.219 7.831 8.290 -0.400 0.000 0.573 54 L N 1.709 123.001 121.223 0.116 0.000 2.456 54 L HA 0.109 4.804 4.340 0.280 -0.187 0.277 54 L C -0.313 176.591 176.870 0.056 0.000 1.124 54 L CA 0.390 55.342 54.840 0.186 0.000 0.880 54 L CB -0.406 41.770 42.059 0.194 0.000 1.192 54 L HN 0.080 8.404 8.230 0.158 0.000 0.463 55 N N 4.146 122.862 118.700 0.027 0.000 2.354 55 N HA 0.193 4.934 4.740 0.002 0.000 0.287 55 N C -1.350 174.150 175.510 -0.017 0.000 1.016 55 N CA -1.165 51.883 53.050 -0.003 0.000 0.871 55 N CB 2.165 40.637 38.487 -0.024 0.000 1.299 55 N HN 0.450 8.745 8.380 0.044 0.112 0.482 56 V N 2.902 122.790 119.914 -0.043 0.000 2.432 56 V HA -0.033 4.171 4.120 -0.115 -0.153 0.271 56 V C -0.222 175.747 176.094 -0.209 0.000 1.046 56 V CA -0.046 62.166 62.300 -0.146 0.000 0.945 56 V CB -0.070 31.622 31.823 -0.218 0.000 0.992 56 V HN 0.563 8.743 8.190 -0.017 0.000 0.471 57 K N 8.475 128.761 120.400 -0.191 0.000 2.281 57 K HA 0.222 4.466 4.320 -0.127 0.000 0.272 57 K C -1.195 175.269 176.600 -0.227 0.000 1.048 57 K CA -1.384 54.800 56.287 -0.171 0.000 0.898 57 K CB 1.075 33.520 32.500 -0.092 0.000 1.128 57 K HN 0.966 9.032 8.250 -0.131 0.105 0.460 58 H N 7.641 126.640 119.070 -0.119 0.000 2.969 58 H HA 0.020 4.589 4.556 0.022 0.000 0.269 58 H C -0.792 174.466 175.328 -0.116 0.000 1.223 58 H CA -0.319 55.694 56.048 -0.057 0.000 1.400 58 H CB -0.899 28.841 29.762 -0.037 0.000 1.500 58 H HN 0.500 8.812 8.280 0.054 0.000 0.486 59 Y N 5.204 125.581 120.300 0.129 0.000 2.310 59 Y HA -0.035 4.574 4.550 0.097 0.000 0.326 59 Y C -0.484 175.474 175.900 0.097 0.000 1.151 59 Y CA 0.135 58.297 58.100 0.104 0.000 1.195 59 Y CB 1.036 39.556 38.460 0.099 0.000 1.210 59 Y HN -0.106 8.315 8.280 0.235 0.000 0.483 60 K N 3.078 123.633 120.400 0.259 0.000 2.183 60 K HA 0.248 4.655 4.320 0.146 0.000 0.274 60 K C -1.262 175.396 176.600 0.096 0.000 1.009 60 K CA -1.145 55.229 56.287 0.144 0.000 0.888 60 K CB 0.851 33.400 32.500 0.082 0.000 1.078 60 K HN 0.555 8.995 8.250 0.317 0.000 0.459 61 I N 5.662 126.294 120.570 0.104 0.000 2.282 61 I HA 0.090 4.385 4.170 0.017 -0.114 0.290 61 I C -0.978 175.189 176.117 0.084 0.000 1.090 61 I CA -0.712 60.641 61.300 0.089 0.000 1.231 61 I CB -0.604 37.483 38.000 0.145 0.000 1.434 61 I HN 0.987 9.171 8.210 0.142 0.111 0.487 62 R N 7.370 127.777 120.500 -0.155 0.000 2.531 62 R HA 0.187 4.500 4.340 -0.046 0.000 0.273 62 R C -0.972 175.309 176.300 -0.032 0.000 1.070 62 R CA -0.537 55.437 56.100 -0.210 0.000 1.112 62 R CB 1.350 31.295 30.300 -0.592 0.000 1.049 62 R HN 0.475 8.549 8.270 -0.326 0.000 0.508 63 K N 1.544 121.995 120.400 0.085 0.000 2.235 63 K HA 0.634 5.176 4.320 0.039 -0.199 0.266 63 K C -0.480 176.193 176.600 0.123 0.000 0.980 63 K CA -1.036 55.298 56.287 0.079 0.000 0.849 63 K CB 1.735 34.262 32.500 0.044 0.000 1.098 63 K HN 0.182 8.472 8.250 0.066 0.000 0.445 64 L N 4.113 125.396 121.223 0.101 0.000 2.312 64 L HA 0.120 4.515 4.340 0.091 0.000 0.281 64 L C 0.530 177.377 176.870 -0.038 0.000 1.070 64 L CA -0.685 54.182 54.840 0.045 0.000 0.805 64 L CB 1.003 43.046 42.059 -0.027 0.000 1.174 64 L HN 0.579 8.734 8.230 0.057 0.110 0.434 65 D N 4.263 124.650 120.400 -0.021 0.000 2.347 65 D HA -0.084 4.533 4.640 -0.037 0.000 0.215 65 D C 0.019 176.294 176.300 -0.042 0.000 0.976 65 D CA 1.710 55.693 54.000 -0.030 0.000 0.884 65 D CB 0.301 41.095 40.800 -0.010 0.000 0.915 65 D HN 0.422 8.791 8.370 -0.003 0.000 0.526 66 S N -1.659 114.010 115.700 -0.051 0.000 2.794 66 S HA 0.191 4.632 4.470 -0.048 0.000 0.244 66 S C -1.394 173.163 174.600 -0.072 0.000 1.045 66 S CA -0.275 57.893 58.200 -0.054 0.000 1.114 66 S CB 0.872 64.045 63.200 -0.045 0.000 1.085 66 S HN -0.110 8.118 8.310 -0.052 0.051 0.488 67 G N 0.516 109.262 108.800 -0.090 0.000 3.584 67 G HA2 0.146 4.053 3.960 -0.088 0.000 0.152 67 G HA3 0.146 4.036 3.960 -0.116 0.000 0.152 67 G C -1.728 173.101 174.900 -0.118 0.000 1.298 67 G CA 0.967 46.007 45.100 -0.102 0.000 0.935 67 G HN -0.633 7.598 8.290 -0.097 0.000 0.516 68 G N -0.532 108.164 108.800 -0.173 0.000 2.458 68 G HA2 0.109 3.738 3.960 -0.553 0.000 0.066 68 G HA3 0.109 4.118 3.960 -0.176 -0.155 0.066 68 G C -2.523 172.115 174.900 -0.437 0.000 0.986 68 G CA 0.264 45.153 45.100 -0.353 0.000 1.131 68 G HN -0.981 7.225 8.290 -0.140 0.000 0.453 69 F N 0.149 120.169 119.950 0.118 0.000 2.508 69 F HA 1.073 5.892 4.527 0.162 -0.195 0.325 69 F C -1.369 174.572 175.800 0.235 0.000 1.090 69 F CA -1.969 56.110 58.000 0.132 0.000 0.945 69 F CB 4.296 43.289 39.000 -0.011 0.000 1.156 69 F HN 0.743 9.044 8.300 0.185 0.111 0.463 70 Y N -3.535 116.876 120.300 0.185 0.000 2.480 70 Y HA 0.494 5.129 4.550 0.143 0.000 0.329 70 Y C -2.091 173.891 175.900 0.136 0.000 1.127 70 Y CA -1.229 56.947 58.100 0.127 0.000 1.037 70 Y CB 1.587 40.080 38.460 0.054 0.000 1.320 70 Y HN 0.782 9.196 8.280 0.224 0.000 0.446 71 I N 2.196 122.846 120.570 0.133 0.000 2.703 71 I HA 0.317 4.754 4.170 -0.016 -0.276 0.259 71 I C 0.339 176.512 176.117 0.093 0.000 1.151 71 I CA 1.280 62.624 61.300 0.073 0.000 1.470 71 I CB 0.967 39.059 38.000 0.153 0.000 1.112 71 I HN 0.219 8.596 8.210 0.279 0.000 0.437 72 T N -2.575 112.116 114.554 0.227 0.000 2.883 72 T HA 0.136 4.603 4.350 0.195 0.000 0.301 72 T C -0.217 174.707 174.700 0.372 0.000 1.158 72 T CA -2.007 60.231 62.100 0.230 0.000 1.007 72 T CB 2.057 70.986 68.868 0.102 0.000 1.186 72 T HN -0.699 7.738 8.240 0.327 0.000 0.499 73 S N 6.234 122.096 115.700 0.271 0.000 3.120 73 S HA 0.071 4.585 4.470 0.073 0.000 0.259 73 S C -0.601 174.008 174.600 0.015 0.000 1.191 73 S CA 1.529 59.807 58.200 0.130 0.000 1.257 73 S CB -0.713 62.545 63.200 0.095 0.000 0.964 73 S HN 0.496 8.935 8.310 0.215 0.000 0.473 74 R N -0.078 120.436 120.500 0.023 0.000 3.199 74 R HA 0.217 4.527 4.340 -0.051 0.000 0.158 74 R C -0.337 175.905 176.300 -0.096 0.000 1.302 74 R CA 0.263 56.342 56.100 -0.035 0.000 1.139 74 R CB 1.538 31.825 30.300 -0.023 0.000 1.304 74 R HN 0.011 8.204 8.270 0.100 0.137 0.483 75 T N 1.426 115.942 114.554 -0.063 0.000 2.767 75 T HA 0.094 4.217 4.350 -0.379 0.000 0.288 75 T C -0.958 173.601 174.700 -0.236 0.000 0.963 75 T CA -0.354 61.622 62.100 -0.207 0.000 1.019 75 T CB 0.510 69.375 68.868 -0.004 0.000 0.923 75 T HN 0.001 8.252 8.240 0.019 0.000 0.468 76 Q N 4.742 124.169 119.800 -0.622 0.000 2.323 76 Q HA 0.348 4.748 4.340 -0.100 -0.119 0.271 76 Q C -1.205 174.354 176.000 -0.736 0.000 1.048 76 Q CA -0.899 54.644 55.803 -0.433 0.000 0.792 76 Q CB 3.736 32.280 28.738 -0.324 0.000 1.280 76 Q HN 0.241 8.029 8.270 -0.803 0.000 0.441 77 F N 2.812 122.776 119.950 0.023 0.000 2.576 77 F HA 0.323 4.905 4.527 -0.025 -0.070 0.313 77 F C 0.078 175.917 175.800 0.064 0.000 1.078 77 F CA -1.363 56.641 58.000 0.007 0.000 0.921 77 F CB 3.618 42.599 39.000 -0.033 0.000 1.232 77 F HN 0.862 9.249 8.300 0.145 0.000 0.459 78 S N 1.411 117.243 115.700 0.220 0.000 2.603 78 S HA 0.094 4.755 4.470 0.055 -0.158 0.220 78 S C -0.830 173.917 174.600 0.245 0.000 0.967 78 S CA 1.488 59.770 58.200 0.138 0.000 0.920 78 S CB 0.675 63.919 63.200 0.074 0.000 0.773 78 S HN 0.076 8.729 8.310 0.227 -0.207 0.529 79 S N -1.225 114.673 115.700 0.330 0.000 2.570 79 S HA 0.123 4.900 4.470 0.511 0.000 0.270 79 S C -0.745 173.844 174.600 -0.019 0.000 1.149 79 S CA -0.774 57.591 58.200 0.274 0.000 0.837 79 S CB 2.880 66.156 63.200 0.126 0.000 1.124 79 S HN -0.796 7.622 8.310 0.320 0.084 0.465 80 L N 2.749 123.727 121.223 -0.409 0.000 2.056 80 L HA -0.334 3.484 4.340 -0.870 0.000 0.207 80 L C 1.270 177.586 176.870 -0.923 0.000 1.078 80 L CA 3.988 58.342 54.840 -0.810 0.000 0.749 80 L CB -0.337 41.198 42.059 -0.873 0.000 0.901 80 L HN 0.453 8.504 8.230 -0.298 0.000 0.433 81 Q N 0.045 119.400 119.800 -0.741 0.000 2.061 81 Q HA -0.300 3.176 4.340 -1.440 0.000 0.204 81 Q C 2.040 177.712 176.000 -0.546 0.000 0.984 81 Q CA 3.092 58.455 55.803 -0.733 0.000 0.846 81 Q CB -0.809 27.887 28.738 -0.070 0.000 0.902 81 Q HN 0.138 8.208 8.270 -0.332 0.000 0.421 82 Q N -1.900 117.679 119.800 -0.368 0.000 2.135 82 Q HA -0.275 3.875 4.340 -0.316 0.000 0.204 82 Q C 2.477 177.947 176.000 -0.883 0.000 0.981 82 Q CA 3.081 58.644 55.803 -0.401 0.000 0.856 82 Q CB -0.747 27.916 28.738 -0.126 0.000 0.902 82 Q HN 0.301 8.424 8.270 -0.245 0.000 0.425 83 L N -0.620 120.119 121.223 -0.807 0.000 1.973 83 L HA -0.271 3.169 4.340 -1.501 0.000 0.208 83 L C 1.411 177.758 176.870 -0.873 0.000 1.073 83 L CA 3.551 57.814 54.840 -0.962 0.000 0.746 83 L CB 0.046 41.748 42.059 -0.597 0.000 0.891 83 L HN -0.718 7.039 8.230 -0.579 0.125 0.433 84 V N -2.615 116.823 119.914 -0.793 0.000 2.343 84 V HA -0.516 3.227 4.120 -0.627 0.000 0.247 84 V C 1.765 177.583 176.094 -0.460 0.000 1.051 84 V CA 3.409 65.313 62.300 -0.660 0.000 1.036 84 V CB -1.285 30.101 31.823 -0.727 0.000 0.654 84 V HN -0.116 7.551 8.190 -0.872 0.000 0.451 85 A N -0.409 122.152 122.820 -0.433 0.000 1.892 85 A HA -0.396 3.812 4.320 -0.186 0.000 0.218 85 A C 1.485 178.968 177.584 -0.168 0.000 1.188 85 A CA 3.081 54.969 52.037 -0.248 0.000 0.631 85 A CB -0.588 18.285 19.000 -0.210 0.000 0.822 85 A HN -0.054 7.764 8.150 -0.554 0.000 0.447 86 Y N -1.567 118.540 120.300 -0.323 0.000 2.184 86 Y HA -0.373 4.124 4.550 -0.088 0.000 0.290 86 Y C 1.656 177.566 175.900 0.018 0.000 1.129 86 Y CA 3.658 61.674 58.100 -0.141 0.000 1.144 86 Y CB 0.730 39.066 38.460 -0.206 0.000 0.995 86 Y HN -0.868 7.225 8.280 -0.313 0.000 0.513 87 Y N -2.251 117.950 120.300 -0.165 0.000 2.574 87 Y HA 0.216 4.972 4.550 -0.161 -0.303 0.294 87 Y C 2.753 178.458 175.900 -0.325 0.000 1.142 87 Y CA 0.285 58.255 58.100 -0.217 0.000 1.314 87 Y CB -1.223 37.101 38.460 -0.226 0.000 0.991 87 Y HN 0.301 8.740 8.280 0.265 0.000 0.555 88 S N -0.893 114.694 115.700 -0.187 0.000 2.428 88 S HA -0.177 4.285 4.470 -0.255 -0.145 0.230 88 S C 0.757 175.248 174.600 -0.181 0.000 1.014 88 S CA 2.173 60.248 58.200 -0.209 0.000 0.957 88 S CB -0.143 62.964 63.200 -0.156 0.000 0.784 88 S HN -0.271 7.766 8.310 -0.168 0.172 0.499 89 K N -1.500 118.766 120.400 -0.224 0.000 2.240 89 K HA 0.020 4.241 4.320 -0.165 0.000 0.202 89 K C 0.621 177.091 176.600 -0.217 0.000 1.053 89 K CA 0.594 56.751 56.287 -0.217 0.000 0.973 89 K CB 1.668 34.029 32.500 -0.233 0.000 0.924 89 K HN -0.478 7.462 8.250 -0.267 0.150 0.477 90 H N -0.078 118.686 119.070 -0.510 0.000 2.638 90 H HA 0.186 4.548 4.556 -0.324 0.000 0.303 90 H C -0.696 174.389 175.328 -0.404 0.000 1.034 90 H CA -1.654 54.117 56.048 -0.463 0.000 1.225 90 H CB 1.700 31.094 29.762 -0.613 0.000 1.394 90 H HN 0.018 7.994 8.280 -0.508 0.000 0.477 91 A N 8.717 131.299 122.820 -0.396 0.000 1.933 91 A HA -0.281 3.929 4.320 -0.392 -0.125 0.218 91 A C 0.415 177.586 177.584 -0.689 0.000 1.175 91 A CA 2.372 54.142 52.037 -0.445 0.000 0.628 91 A CB 0.236 19.074 19.000 -0.271 0.000 0.814 91 A HN 0.921 8.930 8.150 -0.236 0.000 0.444 92 D N -4.384 115.499 120.400 -0.863 0.000 4.271 92 D HA -0.380 3.669 4.640 -0.985 0.000 0.214 92 D C 1.245 177.283 176.300 -0.437 0.000 1.148 92 D CA 2.590 56.094 54.000 -0.827 0.000 2.322 92 D CB -1.357 38.986 40.800 -0.762 0.000 1.183 92 D HN 0.131 7.965 8.370 -0.883 0.006 0.405 93 G N -3.266 105.267 108.800 -0.445 0.000 2.747 93 G HA2 0.146 3.997 3.960 -0.181 0.000 0.202 93 G HA3 0.146 3.919 3.960 -0.311 0.000 0.202 93 G C -0.462 174.259 174.900 -0.297 0.000 1.090 93 G CA 0.126 45.046 45.100 -0.301 0.000 0.779 93 G HN 0.057 7.930 8.290 -0.611 0.050 0.535 94 L N -0.857 120.115 121.223 -0.418 0.000 2.473 94 L HA -0.030 4.257 4.340 -0.089 0.000 0.268 94 L C 0.920 177.784 176.870 -0.011 0.000 1.215 94 L CA 0.703 55.425 54.840 -0.197 0.000 0.823 94 L CB 0.406 42.368 42.059 -0.162 0.000 1.099 94 L HN -0.635 7.296 8.230 -0.499 0.000 0.483 95 C N -0.407 118.976 119.300 0.139 0.000 2.481 95 C HA -0.166 4.339 4.460 0.074 0.000 0.275 95 C C -0.623 174.453 174.990 0.143 0.000 1.419 95 C CA 0.596 59.687 59.018 0.121 0.000 1.773 95 C CB 0.320 28.147 27.740 0.144 0.000 1.862 95 C HN 0.547 8.932 8.230 0.257 0.000 0.530 96 H N -0.758 118.330 119.070 0.029 0.000 2.865 96 H HA 0.144 4.705 4.556 0.008 0.000 0.362 96 H C -1.858 173.459 175.328 -0.019 0.000 1.114 96 H CA -0.698 55.361 56.048 0.018 0.000 1.208 96 H CB 2.831 32.626 29.762 0.055 0.000 1.727 96 H HN -0.586 7.760 8.280 0.182 0.044 0.534 97 R N 2.953 123.222 120.500 -0.384 0.000 2.543 97 R HA -0.017 4.268 4.340 -0.202 -0.067 0.277 97 R C 0.082 176.285 176.300 -0.162 0.000 1.074 97 R CA -1.311 54.630 56.100 -0.265 0.000 1.076 97 R CB -0.091 30.044 30.300 -0.275 0.000 0.993 97 R HN 0.245 8.124 8.270 -0.651 0.000 0.459 98 L N 3.992 125.093 121.223 -0.204 0.000 2.698 98 L HA -0.126 4.127 4.340 -0.144 0.000 0.272 98 L C 0.255 177.113 176.870 -0.019 0.000 1.154 98 L CA 1.076 55.717 54.840 -0.332 0.000 0.964 98 L CB -1.630 39.761 42.059 -1.114 0.000 1.272 98 L HN 0.294 8.286 8.230 -0.238 0.095 0.483 99 T N 5.234 119.952 114.554 0.274 0.000 2.990 99 T HA 0.091 4.535 4.350 0.156 0.000 0.237 99 T C -0.151 174.759 174.700 0.349 0.000 1.009 99 T CA 1.843 64.102 62.100 0.265 0.000 1.195 99 T CB 1.133 70.170 68.868 0.282 0.000 0.885 99 T HN 0.062 8.541 8.240 0.398 0.000 0.424 100 N N 0.637 119.567 118.700 0.383 0.000 2.229 100 N HA 0.147 5.005 4.740 0.197 0.000 0.298 100 N C -2.234 173.239 175.510 -0.062 0.000 1.114 100 N CA -0.908 52.256 53.050 0.191 0.000 0.776 100 N CB 2.719 41.267 38.487 0.101 0.000 1.501 100 N HN -0.356 8.169 8.380 0.428 0.112 0.474 101 V N -0.249 119.495 119.914 -0.284 0.000 2.686 101 V HA 0.140 3.697 4.120 -1.222 -0.170 0.295 101 V C 0.959 176.941 176.094 -0.187 0.000 1.057 101 V CA -1.120 60.833 62.300 -0.579 0.000 1.012 101 V CB 1.294 32.878 31.823 -0.398 0.000 1.006 101 V HN 0.155 8.281 8.190 -0.107 0.000 0.477 102 C N 7.732 126.949 119.300 -0.138 0.000 2.592 102 C HA -0.008 4.420 4.460 -0.053 0.000 0.408 102 C C -1.800 173.268 174.990 0.130 0.000 1.436 102 C CA -1.531 57.464 59.018 -0.039 0.000 1.595 102 C CB 0.161 27.778 27.740 -0.204 0.000 2.487 102 C HN 0.237 8.321 8.230 -0.243 0.000 0.610 103 P HA 0.118 4.592 4.420 0.091 0.000 0.280 103 P C -1.459 175.913 177.300 0.120 0.000 1.244 103 P CA -0.186 62.966 63.100 0.086 0.000 0.784 103 P CB 0.694 32.412 31.700 0.031 0.000 0.913 104 T N 0.675 115.313 114.554 0.141 0.000 2.938 104 T HA 0.157 4.583 4.350 0.127 0.000 0.285 104 T C -0.200 174.533 174.700 0.055 0.000 1.028 104 T CA -1.008 61.172 62.100 0.133 0.000 1.005 104 T CB 0.741 69.731 68.868 0.203 0.000 1.157 104 T HN -0.203 8.102 8.240 0.108 0.000 0.550 105 S N 0.825 116.551 115.700 0.043 0.000 3.025 105 S HA 0.330 4.806 4.470 0.010 0.000 0.251 105 S C -1.793 172.814 174.600 0.012 0.000 0.954 105 S CA 0.387 58.598 58.200 0.018 0.000 1.092 105 S CB 0.102 63.311 63.200 0.015 0.000 1.079 105 S HN 0.257 8.601 8.310 0.057 0.000 0.543 106 K N 0.000 120.407 120.400 0.012 0.000 2.780 106 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 106 K CA 0.000 56.288 56.287 0.002 0.000 0.838 106 K CB 0.000 32.506 32.500 0.011 0.000 1.064 106 K HN 0.000 8.262 8.250 0.019 0.000 0.543