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 2kjp_10_A DATA FIRST_RESID 1 DATA SEQUENCE NGIYASSVVE NMPAKGKIEV GDKIISADGK NYQSAEKLID YISSKKAGDK DATA SEQUENCE VTLKIEREEK EKRVTLTLKQ FPDEPDRAGI GVSLEHHHHH H 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 N HA 0.000 4.798 4.740 0.097 0.000 0.220 1 N C 0.000 175.593 175.510 0.138 0.000 1.280 1 N CA 0.000 53.104 53.050 0.090 0.000 0.885 1 N CB 0.000 38.527 38.487 0.066 0.000 1.341 2 G N 1.816 110.674 108.800 0.097 0.000 2.566 2 G HA2 -0.318 3.675 3.960 0.056 0.000 0.280 2 G HA3 -0.318 3.725 3.960 0.139 0.000 0.280 2 G C 0.285 175.215 174.900 0.049 0.000 1.225 2 G CA 0.158 45.313 45.100 0.091 0.000 0.966 2 G HN -0.381 7.950 8.290 0.068 0.000 0.560 3 I N 2.298 122.855 120.570 -0.023 0.000 2.252 3 I HA -0.255 3.855 4.170 -0.100 0.000 0.245 3 I C 0.513 176.519 176.117 -0.185 0.000 1.102 3 I CA 1.833 63.031 61.300 -0.170 0.000 1.385 3 I CB 0.130 37.927 38.000 -0.338 0.000 1.064 3 I HN -0.062 8.152 8.210 0.007 0.000 0.414 4 Y N -2.957 117.357 120.300 0.023 0.000 2.527 4 Y HA -0.172 4.392 4.550 0.025 0.000 0.461 4 Y C -0.046 175.867 175.900 0.021 0.000 1.330 4 Y CA 1.122 59.235 58.100 0.022 0.000 2.062 4 Y CB 0.320 38.791 38.460 0.019 0.000 1.757 4 Y HN -0.848 7.378 8.280 -0.090 0.000 0.696 5 A N -2.428 120.526 122.820 0.222 0.000 2.427 5 A HA 0.299 4.680 4.320 0.101 0.000 0.298 5 A C -1.275 176.367 177.584 0.096 0.000 1.036 5 A CA -0.698 51.412 52.037 0.121 0.000 0.701 5 A CB 2.454 21.509 19.000 0.091 0.000 1.250 5 A HN 0.179 8.500 8.150 0.285 0.000 0.412 6 S N 1.517 117.260 115.700 0.072 0.000 2.427 6 S HA 0.081 4.577 4.470 0.042 0.000 0.224 6 S C -0.246 174.379 174.600 0.042 0.000 1.047 6 S CA 1.590 59.819 58.200 0.049 0.000 0.953 6 S CB 0.156 63.381 63.200 0.042 0.000 0.824 6 S HN 0.553 8.905 8.310 0.071 0.000 0.502 7 S N 0.108 115.835 115.700 0.046 0.000 2.586 7 S HA 0.120 4.616 4.470 0.042 0.000 0.277 7 S C -1.912 172.720 174.600 0.053 0.000 1.131 7 S CA -0.329 57.898 58.200 0.044 0.000 0.848 7 S CB 1.484 64.707 63.200 0.038 0.000 1.091 7 S HN -0.556 7.784 8.310 0.051 0.000 0.453 8 V N -2.428 117.519 119.914 0.056 0.000 3.049 8 V HA 0.439 4.612 4.120 0.089 0.000 0.309 8 V C -1.111 175.029 176.094 0.076 0.000 1.148 8 V CA -1.112 61.231 62.300 0.072 0.000 0.990 8 V CB 2.030 33.889 31.823 0.059 0.000 1.039 8 V HN -0.005 8.214 8.190 0.048 0.000 0.430 9 V N 3.937 123.919 119.914 0.114 0.000 2.498 9 V HA 0.079 4.253 4.120 0.091 0.000 0.279 9 V C 0.101 176.234 176.094 0.065 0.000 1.048 9 V CA -0.218 62.152 62.300 0.117 0.000 0.967 9 V CB 0.558 32.518 31.823 0.228 0.000 0.988 9 V HN 0.106 8.389 8.190 0.154 0.000 0.473 10 E N 6.956 127.183 120.200 0.046 0.000 4.395 10 E HA -0.214 4.139 4.350 0.006 0.000 0.464 10 E C -0.828 175.772 176.600 0.001 0.000 1.522 10 E CA -0.165 56.246 56.400 0.017 0.000 2.845 10 E CB 0.607 30.319 29.700 0.019 0.000 1.408 10 E HN 0.054 8.446 8.360 0.053 0.000 0.692 11 N N -4.439 114.257 118.700 -0.006 0.000 2.741 11 N HA -0.263 4.470 4.740 -0.011 0.000 0.251 11 N C -1.741 173.735 175.510 -0.055 0.000 1.112 11 N CA 0.807 53.847 53.050 -0.017 0.000 0.750 11 N CB -0.771 37.718 38.487 0.004 0.000 1.119 11 N HN 0.121 8.501 8.380 -0.001 0.000 0.561 12 M N -4.243 115.318 119.600 -0.065 0.000 2.821 12 M HA 0.337 4.751 4.480 -0.110 0.000 0.294 12 M C -1.812 174.454 176.300 -0.058 0.000 1.195 12 M CA -2.114 53.130 55.300 -0.093 0.000 0.784 12 M CB 0.109 32.630 32.600 -0.131 0.000 1.755 12 M HN -0.795 7.432 8.290 -0.045 0.037 0.477 13 P HA -0.191 4.210 4.420 -0.031 0.000 0.223 13 P C 0.346 177.631 177.300 -0.025 0.000 1.144 13 P CA 1.377 64.455 63.100 -0.036 0.000 0.783 13 P CB -0.360 31.318 31.700 -0.036 0.000 0.771 14 A N -2.390 120.413 122.820 -0.027 0.000 1.246 14 A HA -0.498 3.935 4.320 -0.014 -0.121 0.389 14 A C 0.663 178.242 177.584 -0.008 0.000 5.213 14 A CA 2.137 54.165 52.037 -0.015 0.000 1.017 14 A CB -1.113 17.881 19.000 -0.011 0.000 0.877 14 A HN 0.157 8.209 8.150 -0.039 0.075 0.595 15 K N 1.891 122.287 120.400 -0.007 0.000 2.361 15 K HA -0.291 4.029 4.320 -0.001 0.000 0.283 15 K C 0.338 176.936 176.600 -0.003 0.000 1.078 15 K CA 0.999 57.284 56.287 -0.003 0.000 1.041 15 K CB -0.395 32.103 32.500 -0.004 0.000 0.932 15 K HN -0.161 8.035 8.250 -0.010 0.048 0.462 16 G N 5.580 114.380 108.800 0.000 0.000 2.352 16 G HA2 -0.300 3.662 3.960 0.004 0.000 0.204 16 G HA3 -0.300 3.660 3.960 0.001 0.000 0.204 16 G C -1.727 173.176 174.900 0.005 0.000 1.004 16 G CA -0.259 44.842 45.100 0.002 0.000 0.648 16 G HN 0.251 8.542 8.290 0.002 0.000 0.491 17 K N 0.227 120.629 120.400 0.003 0.000 2.613 17 K HA 0.411 4.738 4.320 0.011 0.000 0.248 17 K C -2.362 174.243 176.600 0.008 0.000 0.959 17 K CA -1.026 55.264 56.287 0.007 0.000 0.855 17 K CB 1.457 33.959 32.500 0.003 0.000 1.143 17 K HN 0.019 8.088 8.250 -0.000 0.180 0.437 18 I N 2.701 123.280 120.570 0.015 0.000 2.441 18 I HA 0.147 4.326 4.170 0.015 0.000 0.295 18 I C -1.028 175.105 176.117 0.026 0.000 0.994 18 I CA -1.460 59.851 61.300 0.018 0.000 1.144 18 I CB 2.054 40.066 38.000 0.019 0.000 1.314 18 I HN 0.214 8.434 8.210 0.017 0.000 0.445 19 E N 8.460 128.678 120.200 0.029 0.000 2.343 19 E HA 0.252 4.629 4.350 0.046 0.000 0.260 19 E C -2.342 174.285 176.600 0.044 0.000 0.908 19 E CA -0.725 55.698 56.400 0.040 0.000 0.814 19 E CB 1.658 31.381 29.700 0.038 0.000 1.302 19 E HN 0.259 8.635 8.360 0.026 0.000 0.408 20 V N 2.710 122.655 119.914 0.051 0.000 3.572 20 V HA 0.054 4.205 4.120 0.052 0.000 0.245 20 V C -0.541 175.584 176.094 0.052 0.000 0.932 20 V CA 0.277 62.606 62.300 0.048 0.000 1.085 20 V CB 1.020 32.865 31.823 0.036 0.000 0.913 20 V HN -0.052 8.172 8.190 0.056 0.000 0.505 21 G N 5.012 113.855 108.800 0.072 0.000 2.304 21 G HA2 -0.398 3.683 3.960 0.073 0.000 0.252 21 G HA3 -0.398 3.584 3.960 0.036 0.000 0.252 21 G C -0.660 174.310 174.900 0.117 0.000 1.014 21 G CA 0.024 45.166 45.100 0.071 0.000 0.619 21 G HN 0.351 8.572 8.290 0.083 0.119 0.525 22 D N 0.846 121.307 120.400 0.103 0.000 2.390 22 D HA -0.198 4.502 4.640 0.100 0.000 0.236 22 D C -1.146 175.252 176.300 0.163 0.000 1.189 22 D CA 0.626 54.691 54.000 0.109 0.000 0.887 22 D CB 0.446 41.288 40.800 0.070 0.000 1.198 22 D HN -0.076 8.211 8.370 0.080 0.130 0.444 23 K N 0.662 121.149 120.400 0.144 0.000 2.182 23 K HA 0.306 4.680 4.320 0.091 0.000 0.262 23 K C -1.447 175.172 176.600 0.032 0.000 0.957 23 K CA -1.102 55.249 56.287 0.107 0.000 0.842 23 K CB 1.614 34.200 32.500 0.143 0.000 1.099 23 K HN 0.303 8.622 8.250 0.115 0.000 0.438 24 I N 3.454 124.014 120.570 -0.016 0.000 2.297 24 I HA 0.293 4.656 4.170 0.016 -0.184 0.291 24 I C 0.224 176.334 176.117 -0.011 0.000 1.033 24 I CA -2.311 58.988 61.300 -0.001 0.000 1.253 24 I CB -0.912 37.093 38.000 0.008 0.000 1.396 24 I HN 0.285 8.454 8.210 -0.070 0.000 0.476 25 I N 6.255 126.825 120.570 0.000 0.000 2.202 25 I HA -0.331 3.829 4.170 -0.016 0.000 0.242 25 I C -0.039 176.071 176.117 -0.013 0.000 1.091 25 I CA 2.815 64.109 61.300 -0.009 0.000 1.368 25 I CB 0.571 38.567 38.000 -0.006 0.000 1.058 25 I HN -0.035 8.180 8.210 0.009 0.000 0.410 26 S N -6.048 109.653 115.700 0.002 0.000 2.595 26 S HA 0.133 4.618 4.470 0.025 0.000 0.270 26 S C -2.390 172.233 174.600 0.037 0.000 1.145 26 S CA -0.561 57.639 58.200 -0.001 0.000 0.825 26 S CB 2.320 65.479 63.200 -0.068 0.000 1.107 26 S HN -0.831 7.485 8.310 0.010 0.000 0.461 27 A N -0.711 122.148 122.820 0.066 0.000 2.356 27 A HA 0.524 4.898 4.320 0.091 0.000 0.310 27 A C -0.758 176.852 177.584 0.043 0.000 1.075 27 A CA -1.767 50.336 52.037 0.109 0.000 0.746 27 A CB 2.925 22.068 19.000 0.240 0.000 1.221 27 A HN 0.005 8.180 8.150 0.042 0.000 0.443 28 D N 2.106 122.545 120.400 0.065 0.000 2.737 28 D HA -0.460 4.211 4.640 0.050 0.000 0.233 28 D C 0.139 176.415 176.300 -0.040 0.000 1.155 28 D CA 0.998 55.023 54.000 0.043 0.000 0.667 28 D CB -2.028 38.855 40.800 0.138 0.000 1.060 28 D HN 0.316 8.735 8.370 0.081 0.000 0.427 29 G N -4.101 104.663 108.800 -0.059 0.000 2.189 29 G HA2 -0.573 3.339 3.960 -0.079 0.000 0.267 29 G HA3 -0.573 3.342 3.960 -0.074 0.000 0.267 29 G C -0.607 174.186 174.900 -0.178 0.000 0.975 29 G CA 0.181 45.225 45.100 -0.093 0.000 0.644 29 G HN 0.530 8.782 8.290 -0.036 0.017 0.537 30 K N 2.509 122.748 120.400 -0.268 0.000 2.248 30 K HA 0.126 4.179 4.320 -0.445 0.000 0.281 30 K C -1.168 175.009 176.600 -0.705 0.000 1.054 30 K CA -1.342 54.633 56.287 -0.519 0.000 0.903 30 K CB 0.396 32.484 32.500 -0.686 0.000 1.077 30 K HN 0.068 7.971 8.250 -0.211 0.220 0.474 31 N N 3.906 122.212 118.700 -0.657 0.000 2.479 31 N HA 0.140 4.667 4.740 -0.355 0.000 0.285 31 N C -0.698 174.350 175.510 -0.771 0.000 1.075 31 N CA -0.595 52.144 53.050 -0.519 0.000 0.967 31 N CB 1.106 39.429 38.487 -0.273 0.000 1.137 31 N HN 0.240 8.301 8.380 -0.531 0.000 0.472 32 Y N 0.601 120.852 120.300 -0.083 0.000 2.391 32 Y HA 0.136 4.649 4.550 -0.061 0.000 0.341 32 Y C -0.312 175.552 175.900 -0.060 0.000 0.965 32 Y CA -0.453 57.607 58.100 -0.067 0.000 1.067 32 Y CB 2.164 40.588 38.460 -0.059 0.000 1.199 32 Y HN 0.099 8.325 8.280 -0.090 0.000 0.450 33 Q N 1.318 121.174 119.800 0.094 0.000 2.282 33 Q HA 0.134 4.482 4.340 0.014 0.000 0.206 33 Q C -0.622 175.401 176.000 0.038 0.000 0.878 33 Q CA -0.093 55.732 55.803 0.037 0.000 0.944 33 Q CB 1.037 29.785 28.738 0.017 0.000 1.100 33 Q HN 0.314 8.651 8.270 0.111 0.000 0.509 34 S N -1.233 114.505 115.700 0.063 0.000 2.548 34 S HA 0.197 4.677 4.470 0.016 0.000 0.276 34 S C -0.553 174.053 174.600 0.010 0.000 1.129 34 S CA -1.391 56.828 58.200 0.032 0.000 0.931 34 S CB 1.137 64.358 63.200 0.035 0.000 1.068 34 S HN -0.748 7.569 8.310 0.119 0.065 0.480 35 A N 8.063 130.875 122.820 -0.013 0.000 1.908 35 A HA -0.306 3.983 4.320 -0.052 0.000 0.218 35 A C 1.052 178.609 177.584 -0.045 0.000 1.181 35 A CA 3.136 55.153 52.037 -0.034 0.000 0.627 35 A CB -0.328 18.663 19.000 -0.016 0.000 0.818 35 A HN 0.706 8.853 8.150 -0.006 0.000 0.445 36 E N -2.112 118.074 120.200 -0.024 0.000 2.097 36 E HA -0.418 3.916 4.350 -0.027 0.000 0.196 36 E C 1.940 178.511 176.600 -0.048 0.000 1.000 36 E CA 3.325 59.709 56.400 -0.026 0.000 0.804 36 E CB -0.306 29.391 29.700 -0.005 0.000 0.740 36 E HN -0.215 8.140 8.360 -0.009 0.000 0.454 37 K N -1.823 118.551 120.400 -0.044 0.000 2.057 37 K HA -0.256 4.185 4.320 -0.024 -0.136 0.207 37 K C 2.677 179.088 176.600 -0.315 0.000 1.049 37 K CA 2.522 58.769 56.287 -0.067 0.000 0.931 37 K CB -0.569 31.983 32.500 0.085 0.000 0.714 37 K HN -0.749 7.493 8.250 -0.014 0.000 0.440 38 L N 0.629 121.595 121.223 -0.427 0.000 2.012 38 L HA -0.363 3.190 4.340 -1.312 0.000 0.210 38 L C 1.477 178.181 176.870 -0.277 0.000 1.073 38 L CA 3.011 57.488 54.840 -0.605 0.000 0.748 38 L CB -0.390 41.485 42.059 -0.306 0.000 0.891 38 L HN -0.619 7.464 8.230 -0.246 0.000 0.431 39 I N -1.225 119.252 120.570 -0.155 0.000 2.179 39 I HA -0.669 3.454 4.170 -0.079 0.000 0.242 39 I C 1.635 177.701 176.117 -0.086 0.000 1.088 39 I CA 4.599 65.845 61.300 -0.091 0.000 1.357 39 I CB -0.652 37.314 38.000 -0.056 0.000 1.051 39 I HN -0.189 7.937 8.210 -0.140 0.000 0.409 40 D N -0.218 120.137 120.400 -0.075 0.000 2.116 40 D HA -0.271 4.348 4.640 -0.035 0.000 0.193 40 D C 2.102 178.387 176.300 -0.024 0.000 0.998 40 D CA 3.123 57.100 54.000 -0.038 0.000 0.836 40 D CB -0.332 40.462 40.800 -0.010 0.000 0.951 40 D HN -0.371 7.948 8.370 -0.084 0.000 0.449 41 Y N -0.502 119.698 120.300 -0.166 0.000 2.128 41 Y HA -0.331 4.202 4.550 -0.028 0.000 0.284 41 Y C 1.383 177.243 175.900 -0.066 0.000 1.154 41 Y CA 3.025 61.060 58.100 -0.108 0.000 1.149 41 Y CB 0.233 38.563 38.460 -0.217 0.000 0.976 41 Y HN -0.201 8.048 8.280 -0.052 0.000 0.505 42 I N -2.964 117.386 120.570 -0.367 0.000 2.163 42 I HA -0.521 3.290 4.170 -0.598 0.000 0.243 42 I C 1.141 177.102 176.117 -0.260 0.000 1.085 42 I CA 2.896 63.968 61.300 -0.380 0.000 1.347 42 I CB 0.251 38.152 38.000 -0.165 0.000 1.044 42 I HN -0.689 7.426 8.210 -0.158 0.000 0.408 43 S N -1.982 113.625 115.700 -0.156 0.000 3.295 43 S HA -0.295 4.133 4.470 -0.069 0.000 0.353 43 S C -0.830 173.721 174.600 -0.082 0.000 1.155 43 S CA 1.116 59.257 58.200 -0.099 0.000 0.996 43 S CB -0.292 62.853 63.200 -0.092 0.000 0.932 43 S HN -0.067 8.163 8.310 -0.134 0.000 0.556 44 S N -3.804 111.847 115.700 -0.081 0.000 3.667 44 S HA -0.178 4.271 4.470 -0.034 0.000 0.640 44 S C -1.510 173.049 174.600 -0.068 0.000 0.574 44 S CA 1.152 59.322 58.200 -0.050 0.000 1.432 44 S CB -0.032 63.156 63.200 -0.020 0.000 0.904 44 S HN 0.076 8.259 8.310 -0.097 0.068 0.972 45 K N -0.091 120.259 120.400 -0.083 0.000 3.165 45 K HA 0.087 4.367 4.320 -0.067 0.000 0.206 45 K C -1.894 174.669 176.600 -0.061 0.000 1.123 45 K CA -0.706 55.530 56.287 -0.085 0.000 0.978 45 K CB 1.056 33.472 32.500 -0.140 0.000 0.749 45 K HN 0.059 8.262 8.250 -0.079 0.000 0.454 46 K N -1.070 119.305 120.400 -0.043 0.000 2.106 46 K HA 0.010 4.303 4.320 -0.045 0.000 0.246 46 K C -0.314 176.266 176.600 -0.034 0.000 0.987 46 K CA -0.956 55.305 56.287 -0.042 0.000 0.904 46 K CB 0.815 33.283 32.500 -0.053 0.000 1.071 46 K HN -0.643 7.587 8.250 -0.033 0.000 0.453 47 A N -0.422 122.375 122.820 -0.038 0.000 1.937 47 A HA -0.352 3.947 4.320 -0.035 0.000 0.245 47 A C -0.001 177.570 177.584 -0.022 0.000 1.310 47 A CA 0.588 52.607 52.037 -0.030 0.000 0.668 47 A CB -1.634 17.352 19.000 -0.023 0.000 1.247 47 A HN 0.590 8.608 8.150 -0.046 0.105 0.260 48 G N 2.915 111.703 108.800 -0.020 0.000 2.611 48 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.208 48 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.208 48 G C -0.601 174.292 174.900 -0.013 0.000 1.201 48 G CA -0.239 44.852 45.100 -0.014 0.000 0.739 48 G HN 0.663 8.939 8.290 -0.023 0.000 0.528 49 D N 3.576 123.967 120.400 -0.015 0.000 2.382 49 D HA 0.074 4.710 4.640 -0.006 0.000 0.245 49 D C -0.784 175.511 176.300 -0.008 0.000 1.120 49 D CA 0.786 54.779 54.000 -0.012 0.000 0.890 49 D CB 0.572 41.360 40.800 -0.020 0.000 1.201 49 D HN 0.092 8.383 8.370 -0.020 0.068 0.433 50 K N 0.044 120.446 120.400 0.002 0.000 2.208 50 K HA 0.388 4.709 4.320 0.002 0.000 0.247 50 K C -0.943 175.670 176.600 0.022 0.000 0.953 50 K CA -0.969 55.322 56.287 0.008 0.000 0.837 50 K CB 2.705 35.210 32.500 0.008 0.000 1.131 50 K HN 0.053 8.306 8.250 0.005 0.000 0.431 51 V N 1.476 121.407 119.914 0.027 0.000 3.264 51 V HA 0.321 4.474 4.120 0.055 0.000 0.294 51 V C -2.640 173.479 176.094 0.042 0.000 1.429 51 V CA -1.193 61.136 62.300 0.049 0.000 1.053 51 V CB 3.660 35.526 31.823 0.073 0.000 1.128 51 V HN 0.439 8.640 8.190 0.019 0.000 0.452 52 T N 4.873 119.457 114.554 0.050 0.000 2.770 52 T HA 0.293 4.660 4.350 0.029 0.000 0.283 52 T C -0.712 174.016 174.700 0.046 0.000 0.988 52 T CA -0.256 61.866 62.100 0.037 0.000 0.957 52 T CB 0.733 69.618 68.868 0.027 0.000 0.930 52 T HN 0.214 8.491 8.240 0.063 0.000 0.443 53 L N 5.824 127.070 121.223 0.039 0.000 2.313 53 L HA 0.270 4.644 4.340 0.056 0.000 0.283 53 L C -0.486 176.402 176.870 0.030 0.000 1.013 53 L CA -0.792 54.074 54.840 0.043 0.000 0.816 53 L CB 1.002 43.085 42.059 0.040 0.000 1.236 53 L HN 0.456 8.704 8.230 0.030 0.000 0.419 54 K N 3.878 124.295 120.400 0.029 0.000 2.227 54 K HA 0.304 4.634 4.320 0.017 0.000 0.280 54 K C -1.395 175.218 176.600 0.022 0.000 1.041 54 K CA -2.144 54.154 56.287 0.019 0.000 0.905 54 K CB 0.581 33.088 32.500 0.011 0.000 1.068 54 K HN -0.235 8.036 8.250 0.035 0.000 0.470 55 I N 3.130 123.712 120.570 0.021 0.000 2.740 55 I HA 0.495 4.822 4.170 0.028 -0.139 0.303 55 I C -1.125 175.006 176.117 0.024 0.000 1.044 55 I CA -2.926 58.389 61.300 0.025 0.000 1.064 55 I CB 3.617 41.633 38.000 0.026 0.000 1.249 55 I HN 0.445 8.665 8.210 0.018 0.000 0.433 56 E N 3.128 123.347 120.200 0.031 0.000 2.176 56 E HA 0.615 5.152 4.350 0.024 -0.172 0.267 56 E C -1.404 175.216 176.600 0.033 0.000 0.893 56 E CA -1.587 54.832 56.400 0.031 0.000 0.761 56 E CB 2.562 32.285 29.700 0.038 0.000 1.133 56 E HN -0.071 8.312 8.360 0.038 0.000 0.409 57 R N 5.150 125.665 120.500 0.026 0.000 2.502 57 R HA 0.359 4.715 4.340 0.027 0.000 0.298 57 R C -0.845 175.467 176.300 0.019 0.000 1.018 57 R CA -0.524 55.590 56.100 0.023 0.000 0.899 57 R CB 2.747 33.059 30.300 0.020 0.000 1.181 57 R HN 0.972 9.144 8.270 0.022 0.112 0.444 58 E N 4.174 124.385 120.200 0.019 0.000 2.238 58 E HA -0.425 3.934 4.350 0.015 0.000 0.219 58 E C -1.020 175.589 176.600 0.014 0.000 1.275 58 E CA 1.234 57.643 56.400 0.015 0.000 0.714 58 E CB -1.456 28.252 29.700 0.012 0.000 1.154 58 E HN 0.796 9.169 8.360 0.021 0.000 0.363 59 E N -9.402 110.808 120.200 0.017 0.000 2.694 59 E HA -0.432 3.928 4.350 0.017 0.000 0.272 59 E C -0.966 175.641 176.600 0.012 0.000 1.040 59 E CA 0.986 57.395 56.400 0.015 0.000 0.809 59 E CB -1.481 28.226 29.700 0.012 0.000 1.389 59 E HN 0.426 8.793 8.360 0.020 0.005 0.413 60 K N -2.358 118.050 120.400 0.013 0.000 2.482 60 K HA 0.353 4.678 4.320 0.009 0.000 0.257 60 K C -1.917 174.691 176.600 0.013 0.000 0.969 60 K CA -1.139 55.155 56.287 0.011 0.000 0.842 60 K CB 4.054 36.560 32.500 0.010 0.000 1.359 60 K HN -0.316 7.798 8.250 0.016 0.146 0.441 61 E N 0.340 120.546 120.200 0.010 0.000 2.336 61 E HA 0.860 5.415 4.350 0.013 -0.197 0.267 61 E C -0.176 176.429 176.600 0.009 0.000 0.906 61 E CA -1.613 54.793 56.400 0.011 0.000 0.781 61 E CB 3.464 33.169 29.700 0.008 0.000 1.261 61 E HN 0.177 8.542 8.360 0.008 0.000 0.436 62 K N 0.999 121.405 120.400 0.010 0.000 2.385 62 K HA 0.359 4.683 4.320 0.007 0.000 0.248 62 K C -1.299 175.306 176.600 0.009 0.000 0.955 62 K CA -0.679 55.613 56.287 0.009 0.000 0.816 62 K CB 2.153 34.658 32.500 0.010 0.000 1.250 62 K HN 0.303 8.560 8.250 0.012 0.000 0.434 63 R N 2.129 122.634 120.500 0.007 0.000 2.435 63 R HA 0.281 4.626 4.340 0.008 0.000 0.308 63 R C -1.269 175.035 176.300 0.006 0.000 0.975 63 R CA -0.584 55.520 56.100 0.007 0.000 0.867 63 R CB 1.005 31.308 30.300 0.005 0.000 1.171 63 R HN 0.138 8.412 8.270 0.006 0.000 0.470 64 V N 4.226 124.144 119.914 0.007 0.000 2.808 64 V HA 0.138 4.260 4.120 0.004 0.000 0.308 64 V C -0.631 175.466 176.094 0.006 0.000 1.099 64 V CA -0.808 61.495 62.300 0.005 0.000 0.920 64 V CB 2.621 34.447 31.823 0.004 0.000 1.014 64 V HN 0.210 8.406 8.190 0.009 0.000 0.425 65 T N 6.458 121.015 114.554 0.004 0.000 2.733 65 T HA 0.181 4.535 4.350 0.007 0.000 0.294 65 T C -0.534 174.167 174.700 0.001 0.000 0.956 65 T CA 0.158 62.260 62.100 0.004 0.000 0.987 65 T CB -0.014 68.856 68.868 0.004 0.000 0.920 65 T HN -0.003 8.239 8.240 0.003 0.000 0.470 66 L N 3.473 124.696 121.223 0.000 0.000 2.359 66 L HA 0.563 4.900 4.340 -0.006 0.000 0.256 66 L C -1.518 175.348 176.870 -0.007 0.000 1.026 66 L CA -1.219 53.618 54.840 -0.005 0.000 0.828 66 L CB 1.607 43.661 42.059 -0.008 0.000 1.406 66 L HN -0.010 8.221 8.230 0.003 0.000 0.413 67 T N 0.810 115.357 114.554 -0.013 0.000 2.837 67 T HA 0.234 4.577 4.350 -0.012 0.000 0.285 67 T C 0.795 175.479 174.700 -0.027 0.000 0.984 67 T CA -0.678 61.412 62.100 -0.016 0.000 1.049 67 T CB 0.845 69.703 68.868 -0.016 0.000 0.947 67 T HN -0.175 8.057 8.240 -0.014 0.000 0.472 68 L N 6.211 127.416 121.223 -0.029 0.000 2.461 68 L HA 0.061 4.372 4.340 -0.048 0.000 0.259 68 L C -1.277 175.557 176.870 -0.061 0.000 1.248 68 L CA 1.097 55.911 54.840 -0.045 0.000 0.823 68 L CB 0.406 42.440 42.059 -0.042 0.000 1.111 68 L HN -0.322 7.895 8.230 -0.022 0.000 0.516 69 K N -1.791 118.553 120.400 -0.093 0.000 2.536 69 K HA 0.138 4.407 4.320 -0.085 0.000 0.269 69 K C -2.140 174.355 176.600 -0.175 0.000 0.965 69 K CA -0.519 55.697 56.287 -0.118 0.000 0.860 69 K CB 2.978 35.400 32.500 -0.129 0.000 1.423 69 K HN -0.017 8.171 8.250 -0.104 0.000 0.438 70 Q N 0.929 120.636 119.800 -0.155 0.000 2.365 70 Q HA 0.291 4.498 4.340 -0.221 0.000 0.269 70 Q C -0.642 175.267 176.000 -0.152 0.000 1.061 70 Q CA -1.304 54.412 55.803 -0.146 0.000 0.816 70 Q CB 1.510 30.242 28.738 -0.010 0.000 1.325 70 Q HN -0.032 8.171 8.270 -0.112 0.000 0.446 71 F N 2.207 122.153 119.950 -0.008 0.000 2.635 71 F HA -0.148 4.376 4.527 -0.004 0.000 0.379 71 F C 0.285 176.082 175.800 -0.005 0.000 1.094 71 F CA 0.174 58.170 58.000 -0.006 0.000 1.300 71 F CB -0.323 38.673 39.000 -0.007 0.000 1.035 71 F HN 0.454 8.694 8.300 -0.099 0.000 0.581 72 P HA -0.154 4.299 4.420 0.056 0.000 0.213 72 P C -0.077 177.273 177.300 0.083 0.000 1.169 72 P CA 1.646 64.795 63.100 0.081 0.000 0.885 72 P CB 0.281 32.014 31.700 0.054 0.000 0.779 73 D N -2.192 118.261 120.400 0.089 0.000 2.378 73 D HA -0.129 4.536 4.640 0.041 0.000 0.227 73 D C -0.816 175.513 176.300 0.049 0.000 1.012 73 D CA 0.861 54.894 54.000 0.056 0.000 0.905 73 D CB -0.150 40.676 40.800 0.043 0.000 0.895 73 D HN -0.012 8.423 8.370 0.108 0.000 0.532 74 E N -2.710 117.540 120.200 0.084 0.000 3.191 74 E HA 0.317 4.684 4.350 0.028 0.000 0.303 74 E C -1.942 174.721 176.600 0.106 0.000 1.197 74 E CA -1.744 54.691 56.400 0.058 0.000 0.901 74 E CB 0.227 29.917 29.700 -0.016 0.000 1.446 74 E HN -0.757 7.573 8.360 0.131 0.109 0.385 75 P HA 0.252 4.732 4.420 0.100 0.000 0.249 75 P C -0.868 176.464 177.300 0.053 0.000 1.229 75 P CA 0.769 63.912 63.100 0.073 0.000 0.788 75 P CB 0.469 32.197 31.700 0.046 0.000 1.072 76 D N -1.403 119.021 120.400 0.039 0.000 2.317 76 D HA -0.033 4.619 4.640 0.019 0.000 0.211 76 D C -0.459 175.855 176.300 0.023 0.000 0.966 76 D CA 1.258 55.271 54.000 0.022 0.000 0.876 76 D CB 0.266 41.072 40.800 0.009 0.000 0.927 76 D HN 0.418 8.734 8.370 0.038 0.077 0.519 77 R N -1.651 118.873 120.500 0.040 0.000 2.771 77 R HA 0.239 4.597 4.340 0.030 0.000 0.274 77 R C -2.283 174.098 176.300 0.134 0.000 0.987 77 R CA -1.099 55.026 56.100 0.042 0.000 0.908 77 R CB 3.612 33.902 30.300 -0.018 0.000 1.213 77 R HN -0.857 7.404 8.270 0.055 0.043 0.468 78 A N -0.450 122.453 122.820 0.139 0.000 2.539 78 A HA 0.322 4.925 4.320 0.472 0.000 0.296 78 A C -0.532 177.180 177.584 0.212 0.000 1.073 78 A CA -1.161 51.020 52.037 0.240 0.000 0.700 78 A CB 2.526 21.591 19.000 0.108 0.000 1.296 78 A HN -0.059 8.136 8.150 0.077 0.000 0.405 79 G N 1.034 110.034 108.800 0.334 0.000 2.742 79 G HA2 -0.311 3.748 3.960 0.164 0.000 0.255 79 G HA3 -0.311 3.715 3.960 0.109 0.000 0.255 79 G C 0.540 175.594 174.900 0.258 0.000 1.322 79 G CA 0.541 45.770 45.100 0.215 0.000 0.967 79 G HN 0.011 8.575 8.290 0.458 0.000 0.556 80 I N 4.891 125.521 120.570 0.100 0.000 2.179 80 I HA -0.455 3.753 4.170 0.065 0.000 0.242 80 I C 1.949 178.024 176.117 -0.069 0.000 1.088 80 I CA 1.906 63.227 61.300 0.035 0.000 1.357 80 I CB 0.132 38.132 38.000 0.000 0.000 1.051 80 I HN 0.171 8.419 8.210 0.064 0.000 0.409 81 G N -3.255 105.485 108.800 -0.099 0.000 2.435 81 G HA2 -0.404 3.454 3.960 -0.170 0.000 0.245 81 G HA3 -0.404 3.283 3.960 -0.455 0.000 0.245 81 G C -0.470 174.323 174.900 -0.178 0.000 1.073 81 G CA 0.594 45.557 45.100 -0.229 0.000 0.638 81 G HN 0.372 8.644 8.290 -0.030 0.000 0.521 82 V N -0.150 119.679 119.914 -0.142 0.000 5.574 82 V HA -0.398 3.665 4.120 -0.096 0.000 0.296 82 V C -0.219 175.791 176.094 -0.140 0.000 0.678 82 V CA 0.536 62.767 62.300 -0.114 0.000 1.093 82 V CB -2.137 29.636 31.823 -0.083 0.000 1.279 82 V HN -0.165 7.800 8.190 -0.129 0.148 0.446 83 S N 6.172 121.782 115.700 -0.150 0.000 2.573 83 S HA -0.130 4.239 4.470 -0.169 0.000 0.277 83 S C -0.435 174.060 174.600 -0.175 0.000 1.346 83 S CA 0.231 58.336 58.200 -0.158 0.000 1.034 83 S CB 0.859 63.977 63.200 -0.136 0.000 0.879 83 S HN 0.076 8.303 8.310 -0.138 0.000 0.528 84 L N 1.653 122.747 121.223 -0.215 0.000 2.679 84 L HA 0.239 4.343 4.340 -0.394 0.000 0.314 84 L C -1.525 175.074 176.870 -0.453 0.000 1.303 84 L CA 0.957 55.573 54.840 -0.374 0.000 0.677 84 L CB 0.403 42.252 42.059 -0.350 0.000 1.040 84 L HN 0.165 8.286 8.230 -0.180 0.000 0.531 85 E N -0.427 119.633 120.200 -0.234 0.000 2.516 85 E HA -0.089 4.267 4.350 0.010 0.000 0.199 85 E C -0.862 175.777 176.600 0.065 0.000 1.069 85 E CA 0.318 56.682 56.400 -0.060 0.000 0.876 85 E CB -0.162 29.523 29.700 -0.025 0.000 0.843 85 E HN 0.255 8.499 8.360 -0.193 0.000 0.530 86 H N -2.298 116.733 119.070 -0.066 0.000 1.452 86 H HA -0.288 4.090 4.556 -0.296 0.000 0.090 86 H C -1.270 173.958 175.328 -0.165 0.000 1.982 86 H CA 1.083 57.020 56.048 -0.186 0.000 1.901 86 H CB -0.795 28.835 29.762 -0.221 0.000 2.257 86 H HN -0.387 7.444 8.280 -0.556 0.116 0.961 87 H N -4.023 114.932 119.070 -0.191 0.000 3.115 87 H HA -0.165 4.240 4.556 -0.252 0.000 0.298 87 H C -0.642 174.462 175.328 -0.372 0.000 0.859 87 H CA 0.426 56.307 56.048 -0.278 0.000 0.932 87 H CB -0.837 28.789 29.762 -0.227 0.000 1.548 87 H HN 0.158 8.096 8.280 -0.571 0.000 0.323 88 H N 1.312 120.268 119.070 -0.190 0.000 2.352 88 H HA -0.163 4.348 4.556 -0.074 0.000 0.299 88 H C 0.368 175.637 175.328 -0.098 0.000 1.097 88 H CA 1.769 57.728 56.048 -0.148 0.000 1.311 88 H CB 0.433 30.108 29.762 -0.146 0.000 1.377 88 H HN 0.287 8.347 8.280 -0.367 0.000 0.504 89 H N -6.593 112.522 119.070 0.075 0.000 3.079 89 H HA 0.147 4.662 4.556 -0.069 0.000 0.356 89 H C -0.712 174.581 175.328 -0.058 0.000 1.221 89 H CA -1.142 54.913 56.048 0.013 0.000 1.185 89 H CB 1.054 30.905 29.762 0.148 0.000 1.882 89 H HN -0.721 7.220 8.280 -0.552 0.009 0.543 90 H N 0.296 119.490 119.070 0.206 0.000 2.357 90 H HA -0.176 4.393 4.556 0.022 0.000 0.301 90 H C 0.456 175.822 175.328 0.063 0.000 1.082 90 H CA 1.807 57.866 56.048 0.019 0.000 1.342 90 H CB 0.080 29.737 29.762 -0.176 0.000 1.389 90 H HN 0.423 8.739 8.280 0.060 0.000 0.511 91 H N 0.000 119.296 119.070 0.376 0.000 2.539 91 H HA 0.000 4.656 4.556 0.167 0.000 0.296 91 H CA 0.000 56.177 56.048 0.216 0.000 1.023 91 H CB 0.000 29.781 29.762 0.031 0.000 1.292 91 H HN 0.000 8.428 8.280 0.247 0.000 0.496