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 2ns5_1_A DATA FIRST_RESID 16 DATA SEQUENCE SEFKVTVCFG RTRVDVPCGD GRMKVFSLIQ QAVTRYRKAV AKDPNYWIQV DATA SEQUENCE HRLEHGDGGI LDLDDILCDV ADDKDRLVAV FDEQD 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 16 S HA 0.000 4.470 4.470 0.000 0.000 0.327 16 S C 0.000 174.600 174.600 0.000 0.000 1.055 16 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 16 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 17 E N 1.230 121.441 120.200 0.018 0.000 2.602 17 E HA 0.077 4.473 4.350 0.077 0.000 0.255 17 E C -1.348 175.289 176.600 0.063 0.000 1.268 17 E CA -0.345 56.092 56.400 0.062 0.000 1.007 17 E CB 0.811 30.556 29.700 0.075 0.000 1.208 17 E HN 0.016 8.385 8.360 0.016 0.000 0.584 18 F N -1.795 118.163 119.950 0.013 0.000 2.380 18 F HA 0.004 4.542 4.527 0.018 0.000 0.325 18 F C -0.249 175.562 175.800 0.017 0.000 1.136 18 F CA 1.113 59.123 58.000 0.017 0.000 1.171 18 F CB 1.909 40.920 39.000 0.018 0.000 1.230 18 F HN -0.400 8.071 8.300 0.284 0.000 0.554 19 K N 3.864 124.412 120.400 0.247 0.000 2.582 19 K HA 0.201 4.810 4.320 0.202 -0.168 0.259 19 K C -2.229 174.483 176.600 0.187 0.000 0.973 19 K CA -0.100 56.294 56.287 0.178 0.000 0.880 19 K CB 2.590 35.124 32.500 0.057 0.000 1.310 19 K HN 0.032 8.338 8.250 0.092 0.000 0.443 20 V N 1.761 121.792 119.914 0.196 0.000 2.841 20 V HA 0.946 5.315 4.120 0.138 -0.166 0.310 20 V C -1.453 174.699 176.094 0.097 0.000 1.090 20 V CA -2.452 59.942 62.300 0.156 0.000 0.930 20 V CB 3.814 35.751 31.823 0.189 0.000 1.014 20 V HN 0.328 8.624 8.190 0.178 0.000 0.425 21 T N 6.035 120.635 114.554 0.077 0.000 2.795 21 T HA 0.386 4.943 4.350 0.073 -0.163 0.282 21 T C -0.642 174.094 174.700 0.059 0.000 0.980 21 T CA -0.371 61.770 62.100 0.068 0.000 1.012 21 T CB 1.097 70.001 68.868 0.061 0.000 0.936 21 T HN 0.823 8.994 8.240 0.078 0.115 0.457 22 V N 6.280 126.249 119.914 0.091 0.000 2.313 22 V HA 0.255 4.535 4.120 -0.001 -0.161 0.278 22 V C -0.388 175.806 176.094 0.166 0.000 1.017 22 V CA -1.401 60.953 62.300 0.091 0.000 0.823 22 V CB 1.255 33.188 31.823 0.183 0.000 1.010 22 V HN 1.088 9.237 8.190 0.111 0.107 0.443 23 C N 9.100 128.433 119.300 0.055 0.000 2.383 23 C HA 0.188 4.957 4.460 0.168 -0.209 0.350 23 C C -0.796 174.215 174.990 0.035 0.000 1.173 23 C CA -1.581 57.492 59.018 0.092 0.000 1.645 23 C CB -1.216 26.555 27.740 0.051 0.000 2.221 23 C HN 1.051 9.277 8.230 -0.007 0.000 0.528 24 F N 8.852 128.737 119.950 -0.108 0.000 2.439 24 F HA -0.051 4.470 4.527 -0.249 -0.143 0.356 24 F C 0.854 176.740 175.800 0.142 0.000 1.161 24 F CA 0.539 58.387 58.000 -0.253 0.000 1.151 24 F CB -1.448 36.926 39.000 -1.044 0.000 1.222 24 F HN 0.907 9.393 8.300 0.433 0.074 0.558 25 G N 7.922 116.921 108.800 0.331 0.000 5.218 25 G HA2 -0.522 3.514 3.960 0.127 0.000 0.342 25 G HA3 -0.522 3.599 3.960 0.269 0.000 0.342 25 G C 0.328 175.327 174.900 0.165 0.000 1.391 25 G CA 1.697 46.936 45.100 0.233 0.000 1.096 25 G HN 0.302 8.710 8.290 0.197 0.000 0.831 26 R N 2.258 122.888 120.500 0.217 0.000 2.637 26 R HA 0.230 4.643 4.340 0.122 0.000 0.446 26 R C -1.727 174.688 176.300 0.190 0.000 1.024 26 R CA -0.538 55.658 56.100 0.161 0.000 1.080 26 R CB 1.970 32.344 30.300 0.123 0.000 1.421 26 R HN 0.112 8.541 8.270 0.310 0.027 0.593 27 T N 2.165 116.870 114.554 0.252 0.000 3.011 27 T HA 0.169 4.625 4.350 0.176 0.000 0.303 27 T C -1.960 172.876 174.700 0.227 0.000 0.997 27 T CA -0.487 61.764 62.100 0.252 0.000 1.007 27 T CB 2.561 71.661 68.868 0.386 0.000 1.017 27 T HN -0.323 7.973 8.240 0.272 0.108 0.443 28 R N 7.160 127.751 120.500 0.151 0.000 2.254 28 R HA 0.094 4.524 4.340 0.149 0.000 0.318 28 R C -1.553 174.813 176.300 0.111 0.000 1.031 28 R CA -0.238 55.938 56.100 0.127 0.000 0.905 28 R CB 0.968 31.319 30.300 0.086 0.000 1.050 28 R HN 0.339 8.683 8.270 0.123 0.000 0.456 29 V N 5.478 125.465 119.914 0.121 0.000 2.483 29 V HA 0.244 4.396 4.120 0.053 0.000 0.297 29 V C -2.292 173.843 176.094 0.069 0.000 1.027 29 V CA -2.812 59.533 62.300 0.076 0.000 0.855 29 V CB 3.993 35.841 31.823 0.040 0.000 0.995 29 V HN 0.222 8.395 8.190 0.157 0.112 0.424 30 D N 9.394 129.823 120.400 0.049 0.000 2.345 30 D HA 0.051 4.726 4.640 0.059 0.000 0.247 30 D C -0.649 175.678 176.300 0.046 0.000 1.108 30 D CA 0.965 54.995 54.000 0.049 0.000 0.894 30 D CB 0.995 41.818 40.800 0.039 0.000 1.203 30 D HN 0.318 8.710 8.370 0.038 0.000 0.430 31 V N 3.346 123.296 119.914 0.060 0.000 2.380 31 V HA 0.339 4.484 4.120 0.040 0.000 0.272 31 V C -2.382 173.759 176.094 0.078 0.000 1.011 31 V CA -2.999 59.334 62.300 0.056 0.000 0.826 31 V CB 2.107 33.962 31.823 0.054 0.000 1.040 31 V HN 0.400 8.535 8.190 0.071 0.097 0.441 32 P HA 0.224 4.850 4.420 0.114 -0.137 0.281 32 P C -1.179 176.174 177.300 0.088 0.000 1.286 32 P CA -1.049 62.102 63.100 0.085 0.000 0.772 32 P CB -0.383 31.352 31.700 0.057 0.000 0.862 33 C N 5.356 124.737 119.300 0.135 0.000 2.325 33 C HA 0.007 4.498 4.460 0.053 0.000 0.347 33 C C 1.308 176.362 174.990 0.108 0.000 1.263 33 C CA 0.143 59.220 59.018 0.098 0.000 1.806 33 C CB 2.075 29.849 27.740 0.057 0.000 2.405 33 C HN 0.063 8.301 8.230 0.209 0.117 0.537 34 G N 5.229 114.067 108.800 0.062 0.000 2.491 34 G HA2 -0.291 3.704 3.960 0.058 0.000 0.218 34 G HA3 -0.291 3.692 3.960 0.039 0.000 0.218 34 G C -0.072 174.869 174.900 0.068 0.000 1.180 34 G CA 2.206 47.340 45.100 0.056 0.000 0.774 34 G HN 0.781 9.097 8.290 0.043 0.000 0.562 35 D N -1.602 118.831 120.400 0.055 0.000 2.431 35 D HA -0.002 4.680 4.640 0.070 0.000 0.227 35 D C 0.635 176.981 176.300 0.077 0.000 1.030 35 D CA 0.433 54.468 54.000 0.058 0.000 0.897 35 D CB 1.631 42.448 40.800 0.028 0.000 1.058 35 D HN 0.175 8.566 8.370 0.035 0.000 0.500 36 G N -1.193 107.616 108.800 0.014 0.000 2.213 36 G HA2 -0.259 3.520 3.960 -0.302 0.000 0.236 36 G HA3 -0.259 3.688 3.960 -0.022 0.000 0.236 36 G C 0.069 174.833 174.900 -0.227 0.000 0.991 36 G CA 0.155 45.163 45.100 -0.154 0.000 0.629 36 G HN -0.364 7.927 8.290 0.001 0.000 0.517 37 R N 0.752 121.195 120.500 -0.096 0.000 4.680 37 R HA 0.034 4.314 4.340 -0.100 0.000 0.222 37 R C -1.630 174.623 176.300 -0.078 0.000 1.803 37 R CA -0.521 55.530 56.100 -0.080 0.000 1.560 37 R CB -1.372 28.907 30.300 -0.034 0.000 1.412 37 R HN 0.204 8.366 8.270 -0.046 0.080 0.815 38 M N 1.020 120.550 119.600 -0.116 0.000 2.085 38 M HA 0.106 4.559 4.480 -0.047 0.000 0.309 38 M C -1.288 174.969 176.300 -0.071 0.000 0.947 38 M CA -0.792 54.462 55.300 -0.076 0.000 0.918 38 M CB 3.035 35.594 32.600 -0.068 0.000 1.504 38 M HN -0.466 7.628 8.290 -0.186 0.084 0.420 39 K N 4.461 124.843 120.400 -0.029 0.000 2.518 39 K HA -0.233 4.072 4.320 -0.025 0.000 0.276 39 K C 0.895 177.509 176.600 0.024 0.000 0.974 39 K CA 0.824 57.109 56.287 -0.002 0.000 0.986 39 K CB 0.222 32.735 32.500 0.022 0.000 0.901 39 K HN 0.372 8.609 8.250 -0.022 0.000 0.497 40 V N 1.843 121.766 119.914 0.016 0.000 2.317 40 V HA -0.528 3.571 4.120 -0.035 0.000 0.251 40 V C 1.515 177.635 176.094 0.042 0.000 1.065 40 V CA 4.535 66.836 62.300 0.002 0.000 1.049 40 V CB -0.214 31.602 31.823 -0.013 0.000 0.651 40 V HN -0.274 7.920 8.190 0.007 0.000 0.450 41 F N -1.095 118.827 119.950 -0.046 0.000 2.120 41 F HA -0.431 4.074 4.527 -0.037 0.000 0.300 41 F C 1.397 177.177 175.800 -0.033 0.000 1.095 41 F CA 3.473 61.451 58.000 -0.037 0.000 1.249 41 F CB -0.406 38.575 39.000 -0.030 0.000 0.995 41 F HN -0.027 8.400 8.300 0.224 0.007 0.480 42 S N -0.565 115.300 115.700 0.274 0.000 2.406 42 S HA -0.276 4.337 4.470 0.238 0.000 0.228 42 S C 1.891 176.521 174.600 0.050 0.000 1.020 42 S CA 3.821 62.120 58.200 0.165 0.000 0.965 42 S CB -0.090 63.169 63.200 0.097 0.000 0.798 42 S HN -0.169 8.173 8.310 0.236 0.109 0.488 43 L N 2.410 123.641 121.223 0.014 0.000 2.109 43 L HA -0.194 4.144 4.340 -0.004 0.000 0.207 43 L C 1.250 178.108 176.870 -0.020 0.000 1.086 43 L CA 2.955 57.788 54.840 -0.012 0.000 0.760 43 L CB -0.099 41.940 42.059 -0.033 0.000 0.910 43 L HN -0.856 7.254 8.230 0.025 0.135 0.437 44 I N -0.961 119.567 120.570 -0.071 0.000 2.179 44 I HA -0.627 3.524 4.170 -0.031 0.000 0.242 44 I C 1.667 177.738 176.117 -0.076 0.000 1.088 44 I CA 4.391 65.633 61.300 -0.098 0.000 1.357 44 I CB -0.623 37.234 38.000 -0.238 0.000 1.051 44 I HN 0.516 8.574 8.210 -0.084 0.102 0.409 45 Q N -0.802 118.917 119.800 -0.135 0.000 2.124 45 Q HA -0.502 3.763 4.340 -0.125 0.000 0.202 45 Q C 2.667 178.638 176.000 -0.048 0.000 0.977 45 Q CA 3.890 59.635 55.803 -0.097 0.000 0.850 45 Q CB -0.166 28.543 28.738 -0.048 0.000 0.901 45 Q HN -0.376 7.791 8.270 -0.172 0.000 0.429 46 Q N -1.334 118.452 119.800 -0.024 0.000 2.079 46 Q HA -0.238 4.088 4.340 -0.023 0.000 0.200 46 Q C 2.354 178.329 176.000 -0.042 0.000 0.974 46 Q CA 2.515 58.306 55.803 -0.021 0.000 0.840 46 Q CB -0.337 28.399 28.738 -0.003 0.000 0.898 46 Q HN -0.488 7.762 8.270 -0.016 0.010 0.430 47 A N 0.096 122.907 122.820 -0.015 0.000 1.898 47 A HA -0.281 3.998 4.320 -0.069 0.000 0.216 47 A C 1.918 179.291 177.584 -0.352 0.000 1.181 47 A CA 3.112 55.120 52.037 -0.048 0.000 0.620 47 A CB -0.508 18.637 19.000 0.242 0.000 0.819 47 A HN 0.137 8.297 8.150 0.017 0.000 0.442 48 V N -1.366 118.420 119.914 -0.213 0.000 2.252 48 V HA -0.632 2.982 4.120 -0.843 0.000 0.249 48 V C 2.076 178.023 176.094 -0.244 0.000 1.056 48 V CA 5.105 67.197 62.300 -0.347 0.000 1.022 48 V CB -0.758 31.003 31.823 -0.102 0.000 0.641 48 V HN 0.553 8.634 8.190 0.003 0.111 0.445 49 T N 0.928 115.394 114.554 -0.147 0.000 2.684 49 T HA -0.436 3.862 4.350 -0.086 0.000 0.267 49 T C 2.144 176.774 174.700 -0.116 0.000 1.036 49 T CA 4.857 66.896 62.100 -0.102 0.000 1.148 49 T CB -0.407 68.420 68.868 -0.068 0.000 0.863 49 T HN -0.428 7.739 8.240 -0.121 0.000 0.436 50 R N 0.526 120.945 120.500 -0.135 0.000 2.148 50 R HA -0.265 4.016 4.340 -0.097 0.000 0.227 50 R C 2.160 178.359 176.300 -0.169 0.000 1.103 50 R CA 2.856 58.881 56.100 -0.126 0.000 0.983 50 R CB -0.168 30.072 30.300 -0.099 0.000 0.874 50 R HN -0.562 7.626 8.270 -0.137 0.000 0.451 51 Y N 1.248 121.287 120.300 -0.435 0.000 2.089 51 Y HA -0.407 3.893 4.550 -0.416 0.000 0.282 51 Y C 1.290 177.048 175.900 -0.236 0.000 1.139 51 Y CA 3.881 61.679 58.100 -0.504 0.000 1.123 51 Y CB -0.236 37.560 38.460 -1.106 0.000 0.980 51 Y HN 0.468 8.335 8.280 -0.308 0.228 0.493 52 R N -2.582 117.714 120.500 -0.341 0.000 2.096 52 R HA -0.432 3.641 4.340 -0.445 0.000 0.235 52 R C 2.050 178.232 176.300 -0.197 0.000 1.127 52 R CA 3.320 59.269 56.100 -0.253 0.000 0.968 52 R CB -0.646 29.676 30.300 0.037 0.000 0.861 52 R HN -0.211 7.985 8.270 -0.124 0.000 0.440 53 K N -0.189 120.120 120.400 -0.151 0.000 2.217 53 K HA -0.122 4.148 4.320 -0.083 0.000 0.202 53 K C 1.634 178.160 176.600 -0.123 0.000 1.051 53 K CA 1.714 57.936 56.287 -0.107 0.000 0.952 53 K CB -0.447 32.006 32.500 -0.078 0.000 0.736 53 K HN -0.384 7.764 8.250 -0.148 0.014 0.453 54 A N -0.941 121.780 122.820 -0.165 0.000 1.935 54 A HA -0.061 4.201 4.320 -0.095 0.000 0.214 54 A C 1.508 178.995 177.584 -0.162 0.000 1.178 54 A CA 2.213 54.167 52.037 -0.137 0.000 0.640 54 A CB -0.025 18.907 19.000 -0.115 0.000 0.825 54 A HN -0.269 7.530 8.150 -0.208 0.227 0.447 55 V N -2.508 117.241 119.914 -0.274 0.000 3.573 55 V HA -0.115 3.898 4.120 -0.178 0.000 0.270 55 V C -0.341 175.642 176.094 -0.186 0.000 1.221 55 V CA 0.029 62.171 62.300 -0.263 0.000 1.163 55 V CB 0.057 31.602 31.823 -0.463 0.000 0.847 55 V HN 0.034 7.995 8.190 -0.381 0.000 0.468 56 A N -4.503 118.228 122.820 -0.149 0.000 3.061 56 A HA -0.402 3.871 4.320 -0.080 0.000 0.244 56 A C -1.125 176.403 177.584 -0.093 0.000 1.357 56 A CA 1.097 53.075 52.037 -0.099 0.000 0.889 56 A CB -2.210 16.743 19.000 -0.078 0.000 1.092 56 A HN -0.202 7.770 8.150 -0.156 0.085 0.694 57 K N -1.917 118.420 120.400 -0.106 0.000 2.632 57 K HA 0.090 4.375 4.320 -0.059 0.000 0.267 57 K C -2.022 174.600 176.600 0.037 0.000 1.028 57 K CA -0.835 55.426 56.287 -0.043 0.000 1.045 57 K CB 2.289 34.766 32.500 -0.038 0.000 1.400 57 K HN -0.235 7.812 8.250 -0.143 0.117 0.522 58 D N -4.081 116.404 120.400 0.140 0.000 2.665 58 D HA 0.320 4.997 4.640 0.062 0.000 0.287 58 D C -2.078 174.307 176.300 0.141 0.000 1.266 58 D CA -1.021 53.042 54.000 0.105 0.000 0.830 58 D CB 3.402 44.240 40.800 0.063 0.000 1.356 58 D HN 0.102 8.620 8.370 0.248 0.000 0.437 59 P HA 0.137 4.543 4.420 -0.022 0.000 0.235 59 P C -1.711 175.623 177.300 0.057 0.000 1.720 59 P CA 0.615 63.731 63.100 0.026 0.000 1.003 59 P CB -1.649 30.057 31.700 0.009 0.000 1.968 60 N N 0.123 118.898 118.700 0.125 0.000 2.529 60 N HA -0.041 4.758 4.740 0.099 0.000 0.231 60 N C -0.550 175.084 175.510 0.207 0.000 1.072 60 N CA 0.148 53.287 53.050 0.148 0.000 0.854 60 N CB 1.129 39.709 38.487 0.154 0.000 1.465 60 N HN 0.378 8.802 8.380 0.194 0.073 0.452 61 Y N -0.246 120.120 120.300 0.112 0.000 2.376 61 Y HA 0.216 4.878 4.550 0.187 0.000 0.325 61 Y C -0.813 175.234 175.900 0.245 0.000 1.199 61 Y CA -1.186 57.022 58.100 0.180 0.000 1.206 61 Y CB 1.414 39.974 38.460 0.167 0.000 1.229 61 Y HN -0.858 7.739 8.280 0.529 0.000 0.480 62 W N 2.525 123.787 121.300 -0.063 0.000 2.184 62 W HA 0.106 4.651 4.660 -0.191 0.000 0.338 62 W C -2.416 174.000 176.519 -0.170 0.000 1.257 62 W CA -1.461 55.803 57.345 -0.136 0.000 1.243 62 W CB 1.233 30.680 29.460 -0.022 0.000 1.122 62 W HN -0.114 8.438 8.180 0.620 0.000 0.585 63 I N 2.870 123.077 120.570 -0.605 0.000 2.497 63 I HA 0.295 4.325 4.170 -0.674 -0.265 0.284 63 I C -1.094 174.621 176.117 -0.671 0.000 1.060 63 I CA -1.475 59.456 61.300 -0.614 0.000 1.071 63 I CB 2.440 40.283 38.000 -0.261 0.000 1.216 63 I HN -0.121 7.902 8.210 -0.312 0.000 0.442 64 Q N 7.889 127.090 119.800 -0.999 0.000 2.430 64 Q HA 0.205 4.221 4.340 -0.540 0.000 0.245 64 Q C -1.247 174.491 176.000 -0.437 0.000 1.021 64 Q CA -1.674 53.672 55.803 -0.762 0.000 0.867 64 Q CB 0.877 29.006 28.738 -1.015 0.000 1.210 64 Q HN 0.000 7.422 8.270 -1.217 0.118 0.487 65 V N 9.286 129.033 119.914 -0.279 0.000 2.352 65 V HA -0.188 3.894 4.120 -0.064 0.000 0.253 65 V C -0.237 175.734 176.094 -0.205 0.000 1.083 65 V CA 0.320 62.506 62.300 -0.189 0.000 0.993 65 V CB -0.760 30.940 31.823 -0.205 0.000 1.111 65 V HN 0.495 8.522 8.190 -0.272 0.000 0.490 66 H N 8.773 127.800 119.070 -0.071 0.000 2.325 66 H HA -0.181 4.347 4.556 -0.048 0.000 0.296 66 H C 0.375 175.650 175.328 -0.089 0.000 1.053 66 H CA 3.210 59.220 56.048 -0.064 0.000 1.204 66 H CB 0.601 30.334 29.762 -0.048 0.000 1.383 66 H HN 0.160 8.383 8.280 -0.096 0.000 0.532 67 R N -7.868 112.656 120.500 0.040 0.000 2.826 67 R HA 0.173 4.464 4.340 -0.082 0.000 0.269 67 R C -2.528 173.704 176.300 -0.113 0.000 1.031 67 R CA -1.005 55.065 56.100 -0.050 0.000 0.900 67 R CB 1.934 32.223 30.300 -0.018 0.000 1.318 67 R HN -0.675 7.643 8.270 0.079 0.000 0.447 68 L N -2.257 118.891 121.223 -0.124 0.000 2.303 68 L HA 0.902 5.285 4.340 -0.188 -0.156 0.266 68 L C -1.121 175.676 176.870 -0.123 0.000 1.011 68 L CA -1.495 53.249 54.840 -0.160 0.000 0.818 68 L CB 3.915 45.859 42.059 -0.191 0.000 1.326 68 L HN 0.022 8.193 8.230 -0.099 0.000 0.435 69 E N -1.349 118.772 120.200 -0.131 0.000 2.335 69 E HA 0.309 4.618 4.350 -0.067 0.000 0.280 69 E C -0.466 176.087 176.600 -0.079 0.000 0.918 69 E CA -0.936 55.416 56.400 -0.081 0.000 0.765 69 E CB 3.621 33.298 29.700 -0.038 0.000 1.218 69 E HN 0.074 8.342 8.360 -0.153 0.000 0.425 70 H N 5.042 124.104 119.070 -0.013 0.000 2.421 70 H HA -0.101 4.455 4.556 0.001 0.000 0.298 70 H C 0.651 175.977 175.328 -0.004 0.000 1.087 70 H CA 3.580 59.627 56.048 -0.003 0.000 1.330 70 H CB 0.626 30.392 29.762 0.006 0.000 1.388 70 H HN 0.333 8.550 8.280 0.086 0.115 0.526 71 G N -1.847 107.017 108.800 0.107 0.000 4.142 71 G HA2 -0.168 3.814 3.960 0.036 0.000 0.131 71 G HA3 -0.168 3.831 3.960 0.064 0.000 0.131 71 G C -1.788 173.135 174.900 0.038 0.000 2.153 71 G CA -0.093 45.042 45.100 0.058 0.000 0.993 71 G HN -0.147 8.180 8.290 0.100 0.023 0.294 72 D N 0.098 120.522 120.400 0.041 0.000 2.914 72 D HA 0.169 4.821 4.640 0.019 0.000 0.349 72 D C -0.763 175.550 176.300 0.022 0.000 1.540 72 D CA 0.051 54.065 54.000 0.023 0.000 0.778 72 D CB 0.750 41.559 40.800 0.014 0.000 1.213 72 D HN -0.239 8.162 8.370 0.052 0.000 0.451 73 G N -0.904 107.918 108.800 0.037 0.000 3.678 73 G HA2 0.316 4.290 3.960 0.023 0.000 0.235 73 G HA3 0.316 4.283 3.960 0.011 0.000 0.235 73 G C -0.477 174.449 174.900 0.043 0.000 3.905 73 G CA -0.092 45.025 45.100 0.027 0.000 0.513 73 G HN -0.085 8.240 8.290 0.058 0.000 0.266 74 G N -0.092 108.761 108.800 0.088 0.000 3.678 74 G HA2 -0.126 3.903 3.960 0.115 0.000 0.235 74 G HA3 -0.126 3.964 3.960 0.217 0.000 0.235 74 G C -1.023 173.992 174.900 0.191 0.000 3.905 74 G CA -0.190 45.010 45.100 0.167 0.000 0.513 74 G HN -0.278 8.056 8.290 0.073 0.000 0.266 75 I N 0.767 121.387 120.570 0.084 0.000 3.045 75 I HA -0.266 3.908 4.170 0.007 0.000 0.288 75 I C -0.633 175.494 176.117 0.016 0.000 1.238 75 I CA 1.151 62.468 61.300 0.029 0.000 1.396 75 I CB 0.780 38.787 38.000 0.012 0.000 1.355 75 I HN -0.178 8.071 8.210 0.065 0.000 0.601 76 L N 3.700 124.900 121.223 -0.037 0.000 2.406 76 L HA 0.363 4.691 4.340 -0.019 0.000 0.272 76 L C -1.863 174.982 176.870 -0.042 0.000 0.980 76 L CA -0.872 53.938 54.840 -0.052 0.000 0.831 76 L CB 2.329 44.313 42.059 -0.125 0.000 1.253 76 L HN 0.760 8.864 8.230 -0.052 0.095 0.406 77 D N 2.327 122.718 120.400 -0.015 0.000 2.384 77 D HA 0.254 4.887 4.640 -0.013 0.000 0.250 77 D C -0.578 175.733 176.300 0.017 0.000 1.029 77 D CA -1.858 52.142 54.000 -0.001 0.000 0.990 77 D CB 1.954 42.763 40.800 0.016 0.000 1.175 77 D HN 0.233 8.600 8.370 -0.004 0.000 0.532 78 L N -0.855 120.399 121.223 0.051 0.000 2.399 78 L HA -0.021 4.452 4.340 0.112 -0.066 0.257 78 L C -0.449 176.510 176.870 0.149 0.000 1.236 78 L CA 0.665 55.587 54.840 0.137 0.000 1.144 78 L CB -2.093 40.106 42.059 0.234 0.000 1.379 78 L HN 0.434 8.691 8.230 0.046 0.000 0.414 79 D N 0.311 120.761 120.400 0.084 0.000 1.294 79 D HA -0.012 4.652 4.640 0.039 0.000 0.844 79 D C -0.854 175.459 176.300 0.021 0.000 0.420 79 D CA 0.847 54.874 54.000 0.045 0.000 1.370 79 D CB 2.097 42.917 40.800 0.034 0.000 0.992 79 D HN -0.186 8.191 8.370 0.065 0.032 0.399 80 D N 1.227 121.639 120.400 0.019 0.000 2.351 80 D HA 0.125 4.769 4.640 0.006 0.000 0.251 80 D C 0.206 176.503 176.300 -0.005 0.000 1.137 80 D CA 0.621 54.626 54.000 0.008 0.000 0.879 80 D CB 0.843 41.652 40.800 0.014 0.000 1.181 80 D HN -0.511 8.043 8.370 0.025 -0.169 0.448 81 I N 2.002 122.563 120.570 -0.015 0.000 3.045 81 I HA -0.288 3.853 4.170 -0.047 0.000 0.288 81 I C 1.569 177.643 176.117 -0.070 0.000 1.238 81 I CA 0.606 61.881 61.300 -0.043 0.000 1.396 81 I CB 0.359 38.336 38.000 -0.039 0.000 1.355 81 I HN 0.314 8.519 8.210 -0.009 0.000 0.601 82 L N 3.942 125.074 121.223 -0.152 0.000 2.023 82 L HA -0.215 4.023 4.340 -0.170 0.000 0.205 82 L C 2.020 178.731 176.870 -0.264 0.000 1.073 82 L CA 3.318 57.997 54.840 -0.268 0.000 0.745 82 L CB 0.208 41.973 42.059 -0.491 0.000 0.900 82 L HN 0.340 8.475 8.230 -0.158 0.000 0.435 83 C N -2.808 116.327 119.300 -0.276 0.000 2.403 83 C HA -0.403 4.166 4.460 0.180 0.000 0.282 83 C C 1.139 176.190 174.990 0.101 0.000 1.297 83 C CA 3.852 62.871 59.018 0.001 0.000 1.785 83 C CB -1.045 26.721 27.740 0.045 0.000 1.963 83 C HN -0.521 7.530 8.230 -0.297 0.000 0.507 84 D N -1.814 118.609 120.400 0.039 0.000 2.216 84 D HA -0.016 4.665 4.640 0.069 0.000 0.208 84 D C -0.104 176.247 176.300 0.085 0.000 0.960 84 D CA 2.852 56.886 54.000 0.057 0.000 0.861 84 D CB 0.682 41.500 40.800 0.030 0.000 0.985 84 D HN -0.137 8.087 8.370 -0.013 0.138 0.493 85 V N -0.685 119.281 119.914 0.087 0.000 2.502 85 V HA -0.059 4.159 4.120 0.164 0.000 0.234 85 V C 0.335 176.599 176.094 0.283 0.000 1.072 85 V CA 1.135 63.526 62.300 0.152 0.000 1.094 85 V CB 0.513 32.386 31.823 0.083 0.000 0.761 85 V HN -0.537 7.579 8.190 0.039 0.097 0.489 86 A N -0.753 122.192 122.820 0.208 0.000 2.346 86 A HA -0.146 4.409 4.320 0.393 0.000 0.255 86 A C -1.566 176.360 177.584 0.570 0.000 1.113 86 A CA 0.585 52.829 52.037 0.345 0.000 0.798 86 A CB 0.841 19.971 19.000 0.217 0.000 1.073 86 A HN -0.486 7.642 8.150 0.072 0.065 0.502 87 D N -2.698 118.035 120.400 0.556 0.000 2.661 87 D HA 0.106 4.904 4.640 0.263 0.000 0.228 87 D C -1.972 174.142 176.300 -0.311 0.000 1.210 87 D CA -0.641 53.463 54.000 0.174 0.000 0.826 87 D CB 4.720 45.569 40.800 0.081 0.000 1.542 87 D HN -0.310 8.364 8.370 0.507 0.000 0.447 88 D N 0.747 120.694 120.400 -0.755 0.000 2.570 88 D HA -0.318 3.744 4.640 -0.964 0.000 0.243 88 D C -0.424 175.722 176.300 -0.257 0.000 1.171 88 D CA 2.329 55.933 54.000 -0.661 0.000 0.879 88 D CB -0.231 40.286 40.800 -0.473 0.000 1.143 88 D HN 0.216 8.185 8.370 -0.669 0.000 0.511 89 K N 0.084 120.391 120.400 -0.155 0.000 3.585 89 K HA -0.456 3.914 4.320 -0.010 -0.055 0.275 89 K C -1.799 174.801 176.600 -0.001 0.000 1.026 89 K CA 1.091 57.351 56.287 -0.045 0.000 0.800 89 K CB -2.605 29.864 32.500 -0.051 0.000 1.401 89 K HN 0.437 8.498 8.250 -0.174 0.084 0.453 90 D N -1.674 118.759 120.400 0.054 0.000 2.481 90 D HA 0.196 4.882 4.640 0.077 0.000 0.244 90 D C -0.852 175.512 176.300 0.107 0.000 1.057 90 D CA -1.077 52.986 54.000 0.103 0.000 0.848 90 D CB 3.250 44.163 40.800 0.188 0.000 1.388 90 D HN -0.371 8.045 8.370 0.075 0.000 0.475 91 R N 1.317 121.877 120.500 0.100 0.000 2.536 91 R HA 0.399 4.901 4.340 0.059 -0.127 0.279 91 R C -1.184 175.147 176.300 0.052 0.000 1.001 91 R CA -0.652 55.490 56.100 0.070 0.000 1.027 91 R CB 1.828 32.163 30.300 0.058 0.000 1.096 91 R HN 0.388 8.722 8.270 0.108 0.000 0.502 92 L N -1.741 119.479 121.223 -0.004 0.000 2.482 92 L HA 0.416 4.808 4.340 -0.073 -0.096 0.263 92 L C -1.825 174.998 176.870 -0.080 0.000 0.957 92 L CA -0.992 53.800 54.840 -0.079 0.000 0.836 92 L CB 4.304 46.263 42.059 -0.166 0.000 1.324 92 L HN 0.531 8.766 8.230 0.008 0.000 0.406 93 V N -1.031 118.831 119.914 -0.086 0.000 2.406 93 V HA 0.336 4.411 4.120 -0.074 0.000 0.272 93 V C -1.714 174.278 176.094 -0.171 0.000 1.043 93 V CA -2.610 59.635 62.300 -0.092 0.000 0.915 93 V CB -0.594 31.200 31.823 -0.049 0.000 0.988 93 V HN 0.874 9.017 8.190 -0.079 0.000 0.466 94 A N 7.828 130.487 122.820 -0.269 0.000 2.260 94 A HA 0.412 4.628 4.320 -0.380 -0.124 0.314 94 A C -1.457 175.976 177.584 -0.251 0.000 1.257 94 A CA -1.675 50.084 52.037 -0.464 0.000 0.871 94 A CB 2.097 20.401 19.000 -1.160 0.000 1.166 94 A HN 0.965 8.864 8.150 -0.232 0.113 0.522 95 V N 4.864 124.706 119.914 -0.119 0.000 2.370 95 V HA 0.632 4.808 4.120 0.093 0.000 0.279 95 V C -1.701 174.526 176.094 0.220 0.000 1.029 95 V CA -0.869 61.467 62.300 0.059 0.000 0.870 95 V CB -0.300 31.527 31.823 0.007 0.000 0.984 95 V HN 0.063 8.158 8.190 -0.158 0.000 0.451 96 F N 5.137 125.042 119.950 -0.075 0.000 3.016 96 F HA 0.681 5.291 4.527 -0.148 -0.172 0.324 96 F C -2.026 173.724 175.800 -0.083 0.000 1.196 96 F CA -2.830 55.093 58.000 -0.128 0.000 0.929 96 F CB 2.690 41.541 39.000 -0.248 0.000 1.440 96 F HN -0.067 8.344 8.300 0.185 0.000 0.505 97 D N 0.108 120.244 120.400 -0.440 0.000 2.419 97 D HA 0.354 4.757 4.640 -0.395 0.000 0.234 97 D C -2.123 173.855 176.300 -0.537 0.000 1.014 97 D CA -0.804 52.905 54.000 -0.485 0.000 0.919 97 D CB 3.782 44.376 40.800 -0.344 0.000 1.366 97 D HN 0.218 8.353 8.370 -0.284 0.065 0.490 98 E N -1.046 119.036 120.200 -0.197 0.000 2.343 98 E HA 0.384 5.048 4.350 0.043 -0.289 0.286 98 E C -1.259 175.602 176.600 0.436 0.000 0.915 98 E CA -1.105 55.391 56.400 0.160 0.000 0.784 98 E CB 3.154 33.049 29.700 0.325 0.000 1.251 98 E HN 0.072 8.410 8.360 -0.037 0.000 0.407 99 Q N 4.597 124.853 119.800 0.760 0.000 3.006 99 Q HA 0.107 4.693 4.340 0.410 0.000 0.260 99 Q C -2.126 174.074 176.000 0.332 0.000 1.356 99 Q CA -0.451 55.684 55.803 0.554 0.000 1.070 99 Q CB -0.308 28.757 28.738 0.545 0.000 1.507 99 Q HN -0.010 8.828 8.270 0.947 0.000 0.568 100 D N 0.000 120.492 120.400 0.153 0.000 6.856 100 D HA 0.000 4.627 4.640 -0.022 0.000 0.175 100 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 100 D CB 0.000 40.702 40.800 -0.164 0.000 0.688 100 D HN 0.000 8.418 8.370 0.162 0.049 0.683