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 2zzs_1_U DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 22 G C 0.000 174.916 174.900 0.026 0.000 0.946 22 G CA 0.000 45.117 45.100 0.028 0.000 0.502 23 D N 0.608 121.022 120.400 0.023 0.000 2.427 23 D HA 0.501 5.141 4.640 -0.001 0.000 0.226 23 D C 1.315 177.630 176.300 0.024 0.000 1.076 23 D CA 0.174 54.184 54.000 0.017 0.000 0.849 23 D CB 1.656 42.459 40.800 0.004 0.000 1.052 23 D HN 0.491 8.861 8.370 -0.000 0.000 0.515 24 A N 3.704 126.549 122.820 0.041 0.000 1.978 24 A HA -0.097 4.223 4.320 -0.001 0.000 0.220 24 A C 2.034 179.640 177.584 0.037 0.000 1.170 24 A CA 1.842 53.927 52.037 0.080 0.000 0.636 24 A CB -0.227 18.831 19.000 0.097 0.000 0.810 24 A HN 0.618 8.768 8.150 -0.000 0.000 0.448 25 A N -0.232 122.588 122.820 -0.000 0.000 1.898 25 A HA 0.230 4.550 4.320 -0.001 0.000 0.216 25 A C 2.478 180.006 177.584 -0.092 0.000 1.181 25 A CA 1.821 53.832 52.037 -0.044 0.000 0.620 25 A CB -0.930 18.054 19.000 -0.026 0.000 0.819 25 A HN 1.029 9.179 8.150 -0.000 0.000 0.442 26 A N -0.474 122.308 122.820 -0.062 0.000 1.969 26 A HA 0.157 4.477 4.320 -0.001 0.000 0.218 26 A C 2.329 179.847 177.584 -0.110 0.000 1.169 26 A CA 1.788 53.782 52.037 -0.071 0.000 0.635 26 A CB -1.200 17.779 19.000 -0.036 0.000 0.810 26 A HN 0.675 8.825 8.150 -0.000 0.000 0.445 27 G N -0.940 107.795 108.800 -0.107 0.000 2.402 27 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 27 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 27 G C 1.597 176.225 174.900 -0.452 0.000 1.162 27 G CA 0.979 45.996 45.100 -0.139 0.000 0.777 27 G HN 0.607 8.897 8.290 -0.000 0.000 0.539 28 Q N 0.162 119.537 119.800 -0.709 0.000 2.096 28 Q HA -0.069 4.271 4.340 -0.001 0.000 0.204 28 Q C 2.765 178.420 176.000 -0.574 0.000 0.982 28 Q CA 1.566 56.662 55.803 -1.178 0.000 0.850 28 Q CB -0.279 27.991 28.738 -0.779 0.000 0.901 28 Q HN 0.417 8.687 8.270 -0.000 0.000 0.422 29 A N 0.648 123.275 122.820 -0.321 0.000 1.898 29 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 29 A C 2.001 179.494 177.584 -0.151 0.000 1.181 29 A CA 1.674 53.599 52.037 -0.187 0.000 0.620 29 A CB -0.369 18.558 19.000 -0.122 0.000 0.819 29 A HN 0.240 8.390 8.150 -0.000 0.000 0.442 30 K N 0.122 120.434 120.400 -0.147 0.000 2.283 30 K HA 0.123 4.442 4.320 -0.001 0.000 0.202 30 K C 1.710 178.275 176.600 -0.058 0.000 1.048 30 K CA 1.118 57.359 56.287 -0.078 0.000 0.948 30 K CB -0.392 32.081 32.500 -0.044 0.000 0.742 30 K HN 0.343 8.593 8.250 -0.000 0.000 0.458 31 A N 0.097 122.832 122.820 -0.141 0.000 2.172 31 A HA 0.066 4.385 4.320 -0.001 0.000 0.216 31 A C 2.137 179.742 177.584 0.034 0.000 1.154 31 A CA 1.280 53.294 52.037 -0.039 0.000 0.701 31 A CB -0.648 18.188 19.000 -0.273 0.000 0.789 31 A HN 0.353 8.503 8.150 -0.000 0.000 0.465 32 A N 0.193 123.001 122.820 -0.021 0.000 1.940 32 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 32 A C 2.298 179.912 177.584 0.049 0.000 1.176 32 A CA 2.037 54.082 52.037 0.013 0.000 0.631 32 A CB -1.141 17.851 19.000 -0.012 0.000 0.814 32 A HN 1.205 9.355 8.150 -0.000 0.000 0.446 33 V N -2.447 117.497 119.914 0.049 0.000 2.515 33 V HA -0.228 3.892 4.120 -0.001 0.000 0.250 33 V C 2.172 178.323 176.094 0.095 0.000 1.058 33 V CA 1.901 64.235 62.300 0.057 0.000 1.064 33 V CB -1.695 30.153 31.823 0.041 0.000 0.675 33 V HN 0.590 8.780 8.190 -0.000 0.000 0.461 34 C N 1.245 120.635 119.300 0.151 0.000 2.467 34 C HA 0.373 4.833 4.460 -0.001 0.000 0.279 34 C C 3.247 178.383 174.990 0.243 0.000 1.347 34 C CA 0.432 59.589 59.018 0.233 0.000 1.748 34 C CB -1.493 26.444 27.740 0.327 0.000 1.977 34 C HN 0.675 8.905 8.230 -0.000 0.000 0.501 35 A N 1.147 124.094 122.820 0.212 0.000 2.070 35 A HA 0.136 4.456 4.320 -0.001 0.000 0.220 35 A C 2.351 180.010 177.584 0.126 0.000 1.159 35 A CA 1.689 53.840 52.037 0.191 0.000 0.656 35 A CB -0.666 18.427 19.000 0.156 0.000 0.800 35 A HN 0.587 8.737 8.150 -0.000 0.000 0.453 36 A N -1.601 121.274 122.820 0.092 0.000 2.024 36 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 36 A C 2.014 179.627 177.584 0.050 0.000 1.164 36 A CA 1.888 53.960 52.037 0.058 0.000 0.643 36 A CB -0.722 18.304 19.000 0.043 0.000 0.806 36 A HN 0.623 8.773 8.150 -0.000 0.000 0.451 37 C N -3.442 115.878 119.300 0.034 0.000 3.294 37 C HA 0.283 4.742 4.460 -0.001 0.000 0.441 37 C C 1.736 176.665 174.990 -0.103 0.000 1.364 37 C CA -0.047 58.968 59.018 -0.005 0.000 2.059 37 C CB -0.597 27.052 27.740 -0.152 0.000 2.925 37 C HN 0.683 8.913 8.230 -0.000 0.000 0.633 38 H N 0.854 119.986 119.070 0.104 0.000 2.586 38 H HA 0.333 4.889 4.556 -0.001 0.000 0.273 38 H C 1.297 176.677 175.328 0.086 0.000 0.997 38 H CA 1.202 57.290 56.048 0.067 0.000 1.177 38 H CB 0.297 30.038 29.762 -0.034 0.000 1.471 38 H HN 0.542 8.822 8.280 -0.000 0.000 0.538 39 G N 0.899 109.807 108.800 0.181 0.000 2.730 39 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.686 39 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.686 39 G C -0.124 174.884 174.900 0.180 0.000 1.343 39 G CA -0.511 44.677 45.100 0.146 0.000 0.826 39 G HN 0.507 8.797 8.290 -0.000 0.000 0.582 40 A N 0.640 123.542 122.820 0.137 0.000 2.566 40 A HA 0.463 4.783 4.320 -0.001 0.000 0.245 40 A C 1.286 178.972 177.584 0.171 0.000 1.056 40 A CA 1.727 53.849 52.037 0.143 0.000 0.757 40 A CB -0.273 18.784 19.000 0.096 0.000 0.979 40 A HN 2.058 10.208 8.150 -0.000 0.000 0.508 41 D N 0.716 121.250 120.400 0.223 0.000 3.059 41 D HA -0.195 4.444 4.640 -0.001 0.000 0.220 41 D C 1.039 177.495 176.300 0.259 0.000 1.169 41 D CA 2.983 57.104 54.000 0.203 0.000 0.902 41 D CB -1.428 39.435 40.800 0.106 0.000 1.116 41 D HN 2.014 10.384 8.370 -0.000 0.000 0.417 42 G N -0.532 108.485 108.800 0.362 0.000 2.148 42 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.254 42 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.254 42 G C -0.005 174.972 174.900 0.129 0.000 0.981 42 G CA 0.209 45.464 45.100 0.258 0.000 0.670 42 G HN 0.544 8.834 8.290 -0.000 0.000 0.528 43 N N 1.359 120.135 118.700 0.126 0.000 2.482 43 N HA 0.557 5.296 4.740 -0.001 0.000 0.242 43 N C 0.537 176.104 175.510 0.094 0.000 1.100 43 N CA 0.235 53.338 53.050 0.088 0.000 0.946 43 N CB 0.973 39.502 38.487 0.070 0.000 1.227 43 N HN 0.614 8.994 8.380 -0.000 0.000 0.508 44 A N 1.253 124.133 122.820 0.100 0.000 2.371 44 A HA 0.270 4.590 4.320 -0.001 0.000 0.257 44 A C 1.277 178.895 177.584 0.056 0.000 1.089 44 A CA -0.228 51.870 52.037 0.101 0.000 0.794 44 A CB 0.280 19.364 19.000 0.140 0.000 1.029 44 A HN 0.680 8.830 8.150 -0.000 0.000 0.488 45 T N -0.415 114.155 114.554 0.027 0.000 2.964 45 T HA 0.269 4.619 4.350 -0.001 0.000 0.249 45 T C 0.491 175.157 174.700 -0.056 0.000 1.000 45 T CA 0.044 62.140 62.100 -0.006 0.000 0.992 45 T CB -0.453 68.412 68.868 -0.006 0.000 1.087 45 T HN 0.396 8.636 8.240 -0.000 0.000 0.489 46 I N 4.048 124.554 120.570 -0.108 0.000 2.618 46 I HA 0.225 4.394 4.170 -0.001 0.000 0.284 46 I C -2.164 173.797 176.117 -0.260 0.000 1.146 46 I CA -2.232 58.907 61.300 -0.268 0.000 1.425 46 I CB 0.441 38.110 38.000 -0.551 0.000 1.383 46 I HN 0.020 8.230 8.210 -0.000 0.000 0.562 47 P HA -0.003 4.417 4.420 -0.000 0.000 0.262 47 P C 0.822 178.059 177.300 -0.105 0.000 1.182 47 P CA 0.597 63.621 63.100 -0.127 0.000 0.761 47 P CB 0.536 32.174 31.700 -0.103 0.000 0.795 48 G N 1.263 110.074 108.800 0.019 0.000 2.179 48 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 48 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 48 G C -0.213 174.867 174.900 0.299 0.000 0.977 48 G CA -0.162 45.013 45.100 0.125 0.000 0.641 48 G HN 0.415 8.705 8.290 -0.000 0.000 0.533 49 Y N 1.545 121.835 120.300 -0.016 0.000 2.352 49 Y HA 0.584 5.134 4.550 -0.001 0.000 0.326 49 Y C -1.678 174.241 175.900 0.032 0.000 1.166 49 Y CA -3.182 54.900 58.100 -0.031 0.000 1.182 49 Y CB 1.359 39.746 38.460 -0.122 0.000 1.216 49 Y HN 0.020 8.300 8.280 -0.000 0.000 0.474 50 P HA 0.241 4.661 4.420 -0.000 0.000 0.286 50 P C -1.068 176.360 177.300 0.213 0.000 1.261 50 P CA -0.602 62.612 63.100 0.191 0.000 0.821 50 P CB 1.101 32.898 31.700 0.161 0.000 1.013 51 N N 1.137 119.905 118.700 0.114 0.000 2.479 51 N HA 0.113 4.853 4.740 -0.001 0.000 0.257 51 N C 0.810 176.307 175.510 -0.023 0.000 1.232 51 N CA -0.311 52.777 53.050 0.063 0.000 0.920 51 N CB 0.564 39.076 38.487 0.041 0.000 1.105 51 N HN 0.385 8.765 8.380 -0.000 0.000 0.444 52 L N 0.642 121.787 121.223 -0.129 0.000 2.781 52 L HA 0.175 4.514 4.340 -0.001 0.000 0.245 52 L C 0.708 177.510 176.870 -0.112 0.000 1.118 52 L CA -0.097 54.576 54.840 -0.278 0.000 0.918 52 L CB 0.043 41.599 42.059 -0.839 0.000 1.246 52 L HN 0.496 8.726 8.230 -0.000 0.000 0.526 53 K N 1.528 121.923 120.400 -0.009 0.000 2.466 53 K HA 0.111 4.431 4.320 -0.001 0.000 0.278 53 K C 1.166 177.777 176.600 0.019 0.000 1.048 53 K CA 1.052 57.371 56.287 0.054 0.000 1.088 53 K CB 0.192 32.719 32.500 0.046 0.000 0.884 53 K HN 0.258 8.508 8.250 -0.000 0.000 0.478 54 G N 2.381 111.191 108.800 0.016 0.000 2.184 54 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.264 54 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.264 54 G C 0.052 174.957 174.900 0.008 0.000 0.975 54 G CA 0.539 45.639 45.100 -0.000 0.000 0.642 54 G HN 0.643 8.933 8.290 -0.000 0.000 0.536 55 Q N 0.637 120.450 119.800 0.020 0.000 2.432 55 Q HA 0.418 4.758 4.340 -0.001 0.000 0.264 55 Q C 0.628 176.662 176.000 0.056 0.000 1.035 55 Q CA 0.033 55.854 55.803 0.029 0.000 0.908 55 Q CB 0.297 29.071 28.738 0.059 0.000 1.280 55 Q HN 0.499 8.769 8.270 -0.000 0.000 0.455 56 N N 1.524 120.256 118.700 0.052 0.000 2.412 56 N HA -0.117 4.623 4.740 -0.001 0.000 0.258 56 N C 0.582 176.165 175.510 0.122 0.000 1.236 56 N CA 0.725 53.817 53.050 0.070 0.000 0.882 56 N CB 0.551 39.068 38.487 0.049 0.000 1.066 56 N HN 0.758 9.138 8.380 -0.000 0.000 0.465 57 E N 2.132 122.383 120.200 0.085 0.000 2.058 57 E HA -0.310 4.040 4.350 -0.001 0.000 0.194 57 E C 1.074 177.723 176.600 0.083 0.000 0.997 57 E CA 1.424 57.873 56.400 0.081 0.000 0.801 57 E CB 0.112 29.847 29.700 0.058 0.000 0.746 57 E HN 0.748 9.108 8.360 -0.000 0.000 0.450 58 Q N -0.743 119.106 119.800 0.081 0.000 2.167 58 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 58 Q C 1.776 177.827 176.000 0.084 0.000 0.970 58 Q CA 1.529 57.372 55.803 0.068 0.000 0.855 58 Q CB -0.389 28.384 28.738 0.058 0.000 0.911 58 Q HN 0.422 8.692 8.270 -0.000 0.000 0.438 59 Y N 0.654 120.953 120.300 -0.001 0.000 2.200 59 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 59 Y C 1.679 177.576 175.900 -0.004 0.000 1.137 59 Y CA 1.137 59.233 58.100 -0.007 0.000 1.163 59 Y CB -0.049 38.405 38.460 -0.010 0.000 0.988 59 Y HN 0.032 8.312 8.280 -0.000 0.000 0.518 60 I N -1.065 119.527 120.570 0.036 0.000 2.163 60 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 60 I C 2.233 178.294 176.117 -0.093 0.000 1.085 60 I CA 1.386 62.656 61.300 -0.050 0.000 1.347 60 I CB -0.587 37.445 38.000 0.053 0.000 1.044 60 I HN 0.085 8.295 8.210 -0.000 0.000 0.408 61 V N 0.969 120.858 119.914 -0.041 0.000 2.255 61 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 61 V C 2.627 178.668 176.094 -0.088 0.000 1.051 61 V CA 2.432 64.709 62.300 -0.039 0.000 1.018 61 V CB -0.934 30.884 31.823 -0.007 0.000 0.641 61 V HN 0.612 8.802 8.190 -0.000 0.000 0.445 62 S N 0.990 116.611 115.700 -0.133 0.000 2.383 62 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 62 S C 2.114 176.569 174.600 -0.241 0.000 1.026 62 S CA 1.468 59.575 58.200 -0.156 0.000 0.981 62 S CB -0.674 62.449 63.200 -0.128 0.000 0.818 62 S HN 0.732 9.042 8.310 -0.000 0.000 0.472 63 S N 2.456 117.915 115.700 -0.401 0.000 2.383 63 S HA 0.052 4.521 4.470 -0.001 0.000 0.227 63 S C 1.889 176.371 174.600 -0.196 0.000 1.026 63 S CA 0.870 58.807 58.200 -0.438 0.000 0.981 63 S CB -0.955 61.845 63.200 -0.667 0.000 0.818 63 S HN 0.534 8.844 8.310 -0.000 0.000 0.472 64 I N 1.992 122.526 120.570 -0.060 0.000 2.163 64 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 64 I C 2.684 178.833 176.117 0.054 0.000 1.085 64 I CA 1.546 62.901 61.300 0.092 0.000 1.347 64 I CB -0.347 37.678 38.000 0.043 0.000 1.044 64 I HN 0.293 8.503 8.210 -0.000 0.000 0.408 65 K N 0.795 121.180 120.400 -0.025 0.000 2.209 65 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 65 K C 2.202 178.767 176.600 -0.058 0.000 1.048 65 K CA 1.340 57.610 56.287 -0.029 0.000 0.940 65 K CB -0.214 32.262 32.500 -0.040 0.000 0.729 65 K HN 0.341 8.591 8.250 -0.000 0.000 0.451 66 A N 0.594 123.330 122.820 -0.140 0.000 1.930 66 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 66 A C 1.760 179.212 177.584 -0.221 0.000 1.175 66 A CA 1.142 53.050 52.037 -0.214 0.000 0.627 66 A CB -0.606 18.197 19.000 -0.329 0.000 0.815 66 A HN 0.234 8.384 8.150 -0.000 0.000 0.443 67 Y N -0.028 120.237 120.300 -0.058 0.000 2.181 67 Y HA -0.170 4.380 4.550 -0.001 0.000 0.288 67 Y C 2.381 178.261 175.900 -0.033 0.000 1.146 67 Y CA 1.756 59.830 58.100 -0.044 0.000 1.164 67 Y CB -0.381 38.051 38.460 -0.047 0.000 0.982 67 Y HN 0.297 8.577 8.280 -0.000 0.000 0.515 68 K N 0.649 121.118 120.400 0.116 0.000 2.063 68 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 68 K C 1.180 177.798 176.600 0.030 0.000 1.048 68 K CA 1.738 58.063 56.287 0.062 0.000 0.928 68 K CB -0.182 32.341 32.500 0.038 0.000 0.713 68 K HN 0.398 8.648 8.250 -0.000 0.000 0.442 69 N N 0.182 118.885 118.700 0.006 0.000 2.251 69 N HA -0.001 4.738 4.740 -0.001 0.000 0.217 69 N C -0.827 174.677 175.510 -0.011 0.000 1.124 69 N CA 0.125 53.171 53.050 -0.006 0.000 0.843 69 N CB 0.356 38.833 38.487 -0.017 0.000 1.024 69 N HN 0.122 8.502 8.380 -0.000 0.000 0.501 70 K N -0.308 120.091 120.400 -0.001 0.000 3.193 70 K HA -0.234 4.085 4.320 -0.001 0.000 0.294 70 K C 0.266 176.845 176.600 -0.037 0.000 1.185 70 K CA 1.180 57.465 56.287 -0.003 0.000 0.866 70 K CB -1.345 31.162 32.500 0.011 0.000 1.227 70 K HN 0.424 8.674 8.250 -0.000 0.000 0.467 71 E N 0.524 120.684 120.200 -0.068 0.000 2.333 71 E HA -0.101 4.249 4.350 -0.001 0.000 0.198 71 E C 0.202 176.728 176.600 -0.123 0.000 1.007 71 E CA 0.685 57.033 56.400 -0.086 0.000 0.845 71 E CB 0.108 29.753 29.700 -0.092 0.000 0.766 71 E HN 0.260 8.620 8.360 -0.000 0.000 0.507 72 R N 0.535 120.927 120.500 -0.180 0.000 2.310 72 R HA 0.366 4.706 4.340 -0.001 0.000 0.324 72 R C -0.850 175.427 176.300 -0.039 0.000 0.955 72 R CA -0.175 55.812 56.100 -0.188 0.000 0.830 72 R CB 1.914 31.904 30.300 -0.518 0.000 1.154 72 R HN -0.112 8.158 8.270 -0.000 0.000 0.458 73 S N 0.407 116.106 115.700 -0.002 0.000 2.704 73 S HA 0.846 5.316 4.470 -0.001 0.000 0.296 73 S C -0.425 174.197 174.600 0.037 0.000 1.138 73 S CA -0.258 57.961 58.200 0.031 0.000 0.875 73 S CB 2.173 65.381 63.200 0.014 0.000 1.151 73 S HN 0.916 9.226 8.310 -0.000 0.000 0.500 74 G N -0.108 108.714 108.800 0.037 0.000 2.787 74 G HA2 0.362 4.322 3.960 -0.001 0.000 0.685 74 G HA3 0.362 4.322 3.960 -0.001 0.000 0.685 74 G C 0.608 175.533 174.900 0.043 0.000 1.437 74 G CA -0.224 44.896 45.100 0.033 0.000 0.872 74 G HN 1.964 10.254 8.290 -0.000 0.000 0.566 75 G N -0.705 108.116 108.800 0.035 0.000 2.634 75 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.309 75 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.309 75 G C 1.242 176.163 174.900 0.035 0.000 1.265 75 G CA 0.969 46.092 45.100 0.038 0.000 0.998 75 G HN 1.688 9.978 8.290 -0.000 0.000 0.551 76 L N 1.840 123.084 121.223 0.034 0.000 2.592 76 L HA 0.279 4.618 4.340 -0.001 0.000 0.227 76 L C 3.168 180.027 176.870 -0.019 0.000 1.127 76 L CA 0.989 55.828 54.840 -0.000 0.000 0.884 76 L CB -0.591 41.460 42.059 -0.014 0.000 1.065 76 L HN 0.743 8.973 8.230 -0.000 0.000 0.457 77 A N 0.959 123.817 122.820 0.064 0.000 1.917 77 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 77 A C 2.592 180.209 177.584 0.055 0.000 1.182 77 A CA 1.954 54.083 52.037 0.154 0.000 0.633 77 A CB -0.479 18.662 19.000 0.235 0.000 0.819 77 A HN 0.422 8.572 8.150 -0.000 0.000 0.448 78 A N -0.588 122.250 122.820 0.030 0.000 1.927 78 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 78 A C 2.248 179.807 177.584 -0.042 0.000 1.185 78 A CA 2.125 54.166 52.037 0.007 0.000 0.639 78 A CB -1.116 17.888 19.000 0.007 0.000 0.820 78 A HN 0.514 8.664 8.150 -0.000 0.000 0.451 79 V N -0.987 118.877 119.914 -0.082 0.000 2.287 79 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 79 V C 2.553 178.530 176.094 -0.195 0.000 1.053 79 V CA 2.479 64.701 62.300 -0.130 0.000 1.027 79 V CB -0.623 31.097 31.823 -0.172 0.000 0.646 79 V HN 0.659 8.849 8.190 -0.000 0.000 0.447 80 M N -0.536 118.873 119.600 -0.318 0.000 2.288 80 M HA -0.069 4.410 4.480 -0.001 0.000 0.266 80 M C 2.093 178.207 176.300 -0.310 0.000 1.072 80 M CA 1.489 56.505 55.300 -0.474 0.000 1.132 80 M CB -0.635 31.348 32.600 -1.028 0.000 1.386 80 M HN 0.318 8.608 8.290 -0.000 0.000 0.432 81 Q N -0.483 119.245 119.800 -0.119 0.000 2.112 81 Q HA -0.205 4.135 4.340 -0.001 0.000 0.206 81 Q C 2.056 178.053 176.000 -0.005 0.000 0.987 81 Q CA 2.002 57.827 55.803 0.036 0.000 0.858 81 Q CB -0.478 28.303 28.738 0.072 0.000 0.905 81 Q HN 0.681 8.951 8.270 -0.000 0.000 0.420 82 A N 0.639 123.438 122.820 -0.035 0.000 1.902 82 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 82 A C 2.045 179.613 177.584 -0.028 0.000 1.181 82 A CA 1.184 53.206 52.037 -0.025 0.000 0.623 82 A CB -0.278 18.704 19.000 -0.029 0.000 0.818 82 A HN 0.250 8.400 8.150 -0.000 0.000 0.443 83 Q N -0.487 119.280 119.800 -0.055 0.000 2.083 83 Q HA -0.050 4.289 4.340 -0.001 0.000 0.198 83 Q C 2.436 178.424 176.000 -0.019 0.000 0.969 83 Q CA 1.529 57.308 55.803 -0.041 0.000 0.838 83 Q CB -0.804 27.896 28.738 -0.062 0.000 0.900 83 Q HN 0.636 8.906 8.270 -0.000 0.000 0.436 84 A N 0.854 123.661 122.820 -0.021 0.000 1.940 84 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 84 A C 2.419 180.018 177.584 0.025 0.000 1.176 84 A CA 1.711 53.761 52.037 0.021 0.000 0.631 84 A CB -0.517 18.531 19.000 0.081 0.000 0.814 84 A HN 0.303 8.453 8.150 -0.000 0.000 0.446 85 S N -0.221 115.491 115.700 0.019 0.000 2.442 85 S HA -0.055 4.415 4.470 -0.001 0.000 0.236 85 S C 1.455 176.062 174.600 0.012 0.000 1.007 85 S CA 1.219 59.428 58.200 0.017 0.000 0.965 85 S CB -0.392 62.816 63.200 0.013 0.000 0.773 85 S HN 0.560 8.870 8.310 -0.000 0.000 0.504 86 L N 0.702 121.931 121.223 0.009 0.000 2.599 86 L HA 0.218 4.558 4.340 -0.001 0.000 0.230 86 L C 0.158 177.035 176.870 0.011 0.000 1.141 86 L CA 0.211 55.056 54.840 0.009 0.000 0.877 86 L CB -0.385 41.678 42.059 0.007 0.000 1.009 86 L HN 0.166 8.396 8.230 -0.000 0.000 0.447 87 L N -0.023 121.209 121.223 0.015 0.000 2.309 87 L HA 0.329 4.668 4.340 -0.001 0.000 0.282 87 L C 0.708 177.588 176.870 0.015 0.000 1.036 87 L CA -0.378 54.472 54.840 0.018 0.000 0.806 87 L CB 1.735 43.809 42.059 0.026 0.000 1.220 87 L HN 0.100 8.330 8.230 -0.000 0.000 0.429 88 S N 0.122 115.830 115.700 0.013 0.000 2.681 88 S HA 0.177 4.646 4.470 -0.001 0.000 0.270 88 S C 0.507 175.115 174.600 0.013 0.000 1.209 88 S CA -0.732 57.474 58.200 0.011 0.000 0.988 88 S CB 1.302 64.507 63.200 0.008 0.000 1.006 88 S HN 0.601 8.911 8.310 -0.000 0.000 0.558 89 D N 0.420 120.826 120.400 0.010 0.000 2.224 89 D HA -0.044 4.596 4.640 -0.001 0.000 0.205 89 D C 0.952 177.260 176.300 0.013 0.000 0.965 89 D CA 0.987 54.993 54.000 0.011 0.000 0.852 89 D CB -0.268 40.536 40.800 0.007 0.000 0.947 89 D HN 0.562 8.932 8.370 -0.000 0.000 0.494 90 D N 0.735 121.141 120.400 0.011 0.000 2.149 90 D HA -0.101 4.538 4.640 -0.001 0.000 0.201 90 D C 1.566 177.875 176.300 0.016 0.000 0.972 90 D CA 0.679 54.686 54.000 0.012 0.000 0.835 90 D CB -0.127 40.677 40.800 0.007 0.000 0.966 90 D HN 0.088 8.458 8.370 -0.000 0.000 0.476 91 D N 0.353 120.762 120.400 0.016 0.000 2.104 91 D HA -0.103 4.536 4.640 -0.001 0.000 0.194 91 D C 2.285 178.607 176.300 0.036 0.000 0.994 91 D CA 0.511 54.524 54.000 0.021 0.000 0.830 91 D CB -0.256 40.556 40.800 0.020 0.000 0.959 91 D HN 0.254 8.624 8.370 -0.000 0.000 0.452 92 I N 1.140 121.731 120.570 0.035 0.000 2.208 92 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 92 I C 2.486 178.633 176.117 0.050 0.000 1.097 92 I CA 1.185 62.511 61.300 0.043 0.000 1.363 92 I CB -0.225 37.792 38.000 0.028 0.000 1.051 92 I HN -0.069 8.141 8.210 -0.000 0.000 0.413 93 A N 0.870 123.712 122.820 0.038 0.000 1.902 93 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 93 A C 2.073 179.688 177.584 0.052 0.000 1.181 93 A CA 1.917 53.978 52.037 0.039 0.000 0.623 93 A CB -0.604 18.412 19.000 0.027 0.000 0.818 93 A HN 0.407 8.557 8.150 -0.000 0.000 0.443 94 N N 0.135 118.862 118.700 0.046 0.000 2.171 94 N HA -0.048 4.692 4.740 -0.001 0.000 0.184 94 N C 1.673 177.231 175.510 0.081 0.000 1.021 94 N CA 1.234 54.311 53.050 0.046 0.000 0.854 94 N CB -0.546 37.952 38.487 0.018 0.000 0.994 94 N HN 0.476 8.856 8.380 -0.000 0.000 0.426 95 L N 0.786 122.069 121.223 0.099 0.000 2.042 95 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 95 L C 2.390 179.415 176.870 0.258 0.000 1.076 95 L CA 1.350 56.303 54.840 0.189 0.000 0.749 95 L CB -0.506 41.681 42.059 0.214 0.000 0.893 95 L HN 0.125 8.355 8.230 -0.000 0.000 0.432 96 A N -0.130 122.796 122.820 0.176 0.000 1.877 96 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 96 A C 2.539 180.201 177.584 0.131 0.000 1.186 96 A CA 1.724 53.855 52.037 0.156 0.000 0.620 96 A CB -0.795 18.261 19.000 0.093 0.000 0.822 96 A HN 0.404 8.554 8.150 -0.000 0.000 0.443 97 A N -1.407 121.475 122.820 0.104 0.000 1.940 97 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 97 A C 2.133 179.769 177.584 0.087 0.000 1.176 97 A CA 1.703 53.788 52.037 0.080 0.000 0.631 97 A CB -0.840 18.199 19.000 0.065 0.000 0.814 97 A HN 0.790 8.940 8.150 -0.000 0.000 0.446 98 Y N -1.289 118.986 120.300 -0.042 0.000 2.070 98 Y HA -0.279 4.271 4.550 -0.000 0.000 0.279 98 Y C 2.298 178.123 175.900 -0.125 0.000 1.134 98 Y CA 2.206 60.223 58.100 -0.138 0.000 1.113 98 Y CB -0.420 37.872 38.460 -0.279 0.000 0.981 98 Y HN 0.322 8.601 8.280 -0.000 0.000 0.487 99 Y N 0.638 120.802 120.300 -0.227 0.000 2.242 99 Y HA -0.229 4.320 4.550 -0.001 0.000 0.291 99 Y C 3.053 178.831 175.900 -0.204 0.000 1.137 99 Y CA 1.587 59.485 58.100 -0.336 0.000 1.181 99 Y CB -0.895 37.489 38.460 -0.126 0.000 0.989 99 Y HN 0.336 8.616 8.280 -0.000 0.000 0.527 100 S N -1.448 114.283 115.700 0.051 0.000 2.399 100 S HA -0.191 4.278 4.470 -0.001 0.000 0.231 100 S C 2.109 176.695 174.600 -0.024 0.000 1.022 100 S CA 1.365 59.581 58.200 0.027 0.000 0.983 100 S CB -0.784 62.445 63.200 0.047 0.000 0.803 100 S HN 0.327 8.637 8.310 -0.000 0.000 0.480 101 S N 1.885 117.546 115.700 -0.065 0.000 2.399 101 S HA 0.147 4.617 4.470 -0.001 0.000 0.231 101 S C 1.014 175.563 174.600 -0.085 0.000 1.022 101 S CA 0.665 58.825 58.200 -0.067 0.000 0.983 101 S CB -0.622 62.533 63.200 -0.075 0.000 0.803 101 S HN 0.459 8.769 8.310 -0.000 0.000 0.480 102 L N 0.000 121.137 121.223 -0.144 0.000 0.000 102 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 102 L CA 0.000 54.764 54.840 -0.128 0.000 0.000 102 L CB 0.000 41.945 42.059 -0.189 0.000 0.000 102 L HN 0.000 8.230 8.230 -0.000 0.000 0.000