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 1nsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRPTETERCI ESLIAVFQKY AGKDGHSVTL SKTEFLSFMN TELAAFTKNQ DATA SEQUENCE KDPGVLDRMM KKLDLNSDGQ LDFQEFLNLI GGLAVACHES FVKAAPPQKR DATA SEQUENCE F 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 S HA 0.000 4.472 4.470 0.004 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 R N 0.615 121.117 120.500 0.005 0.000 4.933 2 R HA 0.324 4.929 4.340 0.005 -0.262 0.075 2 R C -2.003 174.301 176.300 0.006 0.000 0.685 2 R CA -0.098 56.004 56.100 0.005 0.000 1.394 2 R CB 0.066 30.368 30.300 0.003 0.000 1.458 2 R HN 0.111 8.384 8.270 0.005 0.000 0.400 3 P HA 0.085 4.510 4.420 0.008 0.000 0.245 3 P C -1.132 176.174 177.300 0.009 0.000 1.212 3 P CA 0.377 63.482 63.100 0.008 0.000 0.774 3 P CB 0.081 31.786 31.700 0.007 0.000 0.999 4 T N 0.840 115.400 114.554 0.009 0.000 2.916 4 T HA -0.092 4.264 4.350 0.010 0.000 0.303 4 T C 1.383 176.091 174.700 0.013 0.000 1.025 4 T CA 0.070 62.176 62.100 0.010 0.000 1.142 4 T CB 1.273 70.147 68.868 0.010 0.000 0.947 4 T HN -0.630 7.518 8.240 0.008 0.097 0.544 5 E N 7.520 127.729 120.200 0.014 0.000 2.136 5 E HA -0.365 3.996 4.350 0.017 0.000 0.202 5 E C 1.694 178.305 176.600 0.018 0.000 1.019 5 E CA 4.097 60.507 56.400 0.017 0.000 0.819 5 E CB -0.191 29.519 29.700 0.017 0.000 0.739 5 E HN 0.730 9.098 8.360 0.013 0.000 0.458 6 T N -0.407 114.157 114.554 0.016 0.000 2.857 6 T HA -0.245 4.117 4.350 0.019 0.000 0.266 6 T C 1.761 176.471 174.700 0.016 0.000 1.048 6 T CA 4.072 66.182 62.100 0.017 0.000 1.139 6 T CB -0.530 68.348 68.868 0.016 0.000 0.874 6 T HN -0.566 7.672 8.240 0.015 0.011 0.455 7 E N 1.638 121.846 120.200 0.014 0.000 2.049 7 E HA -0.377 3.980 4.350 0.012 0.000 0.198 7 E C 2.338 178.946 176.600 0.014 0.000 1.007 7 E CA 3.398 59.805 56.400 0.012 0.000 0.809 7 E CB -0.416 29.290 29.700 0.010 0.000 0.749 7 E HN -0.501 7.772 8.360 0.013 0.095 0.450 8 R N -3.166 117.343 120.500 0.015 0.000 2.148 8 R HA -0.252 4.097 4.340 0.015 0.000 0.227 8 R C 2.381 178.692 176.300 0.020 0.000 1.103 8 R CA 2.940 59.050 56.100 0.017 0.000 0.983 8 R CB -0.199 30.111 30.300 0.018 0.000 0.874 8 R HN -0.223 8.056 8.270 0.015 0.000 0.451 9 C N -0.215 119.098 119.300 0.021 0.000 2.432 9 C HA -0.264 4.211 4.460 0.025 0.000 0.277 9 C C 1.644 176.649 174.990 0.025 0.000 1.249 9 C CA 3.456 62.488 59.018 0.024 0.000 1.725 9 C CB -0.456 27.298 27.740 0.024 0.000 2.028 9 C HN -0.577 7.513 8.230 0.019 0.152 0.477 10 I N 1.644 122.227 120.570 0.023 0.000 2.113 10 I HA -0.590 3.598 4.170 0.029 0.000 0.238 10 I C 2.001 178.130 176.117 0.021 0.000 1.070 10 I CA 4.502 65.816 61.300 0.024 0.000 1.332 10 I CB -0.377 37.635 38.000 0.021 0.000 1.044 10 I HN 0.149 8.371 8.210 0.021 0.000 0.402 11 E N -1.117 119.093 120.200 0.016 0.000 2.219 11 E HA -0.429 3.926 4.350 0.009 0.000 0.198 11 E C 2.688 179.293 176.600 0.009 0.000 0.998 11 E CA 3.198 59.604 56.400 0.010 0.000 0.818 11 E CB -0.533 29.171 29.700 0.007 0.000 0.741 11 E HN -0.641 7.728 8.360 0.015 0.000 0.477 12 S N -0.093 115.617 115.700 0.017 0.000 2.343 12 S HA -0.236 4.250 4.470 0.026 0.000 0.219 12 S C 2.162 176.773 174.600 0.019 0.000 1.033 12 S CA 3.707 61.922 58.200 0.025 0.000 1.014 12 S CB -0.149 63.071 63.200 0.034 0.000 0.915 12 S HN -0.628 7.554 8.310 0.020 0.139 0.435 13 L N 0.030 121.265 121.223 0.021 0.000 2.217 13 L HA -0.190 4.163 4.340 0.023 0.000 0.211 13 L C 2.090 178.935 176.870 -0.042 0.000 1.107 13 L CA 2.476 57.324 54.840 0.013 0.000 0.783 13 L CB -0.467 41.620 42.059 0.047 0.000 0.919 13 L HN -0.839 7.407 8.230 0.027 0.000 0.442 14 I N -1.937 118.627 120.570 -0.009 0.000 2.315 14 I HA -0.516 3.691 4.170 0.061 0.000 0.248 14 I C 1.672 177.769 176.117 -0.033 0.000 1.117 14 I CA 4.303 65.616 61.300 0.022 0.000 1.404 14 I CB -0.714 37.311 38.000 0.043 0.000 1.071 14 I HN -0.335 7.879 8.210 0.007 0.000 0.419 15 A N -0.774 121.995 122.820 -0.085 0.000 1.970 15 A HA -0.203 4.028 4.320 -0.150 0.000 0.216 15 A C 1.599 179.022 177.584 -0.268 0.000 1.170 15 A CA 2.886 54.840 52.037 -0.138 0.000 0.645 15 A CB -0.627 18.333 19.000 -0.065 0.000 0.816 15 A HN -0.525 7.579 8.150 -0.051 0.015 0.447 16 V N -2.669 117.059 119.914 -0.309 0.000 2.380 16 V HA -0.423 3.558 4.120 -0.233 0.000 0.251 16 V C 0.922 176.170 176.094 -1.412 0.000 1.063 16 V CA 2.971 64.917 62.300 -0.590 0.000 1.055 16 V CB -1.034 30.585 31.823 -0.340 0.000 0.657 16 V HN -0.704 7.368 8.190 -0.197 0.000 0.455 17 F N 0.576 119.605 119.950 -1.536 0.000 2.094 17 F HA -0.175 2.859 4.527 -2.487 0.000 0.291 17 F C 0.996 176.419 175.800 -0.628 0.000 1.109 17 F CA 2.922 60.001 58.000 -1.536 0.000 1.221 17 F CB 0.488 38.919 39.000 -0.949 0.000 1.014 17 F HN -1.032 6.784 8.300 -0.786 0.013 0.473 18 Q N -0.392 118.875 119.800 -0.889 0.000 2.096 18 Q HA -0.535 3.134 4.340 -1.119 0.000 0.208 18 Q C 2.051 177.749 176.000 -0.504 0.000 0.993 18 Q CA 3.062 58.408 55.803 -0.763 0.000 0.862 18 Q CB -0.611 27.913 28.738 -0.356 0.000 0.915 18 Q HN -0.141 7.856 8.270 -0.456 0.000 0.416 19 K N -1.850 118.330 120.400 -0.367 0.000 2.034 19 K HA -0.291 3.917 4.320 -0.186 0.000 0.214 19 K C 3.163 179.624 176.600 -0.231 0.000 1.051 19 K CA 2.678 58.832 56.287 -0.221 0.000 0.931 19 K CB -0.473 31.973 32.500 -0.089 0.000 0.715 19 K HN 0.360 8.263 8.250 -0.376 0.121 0.446 20 Y N -2.237 117.859 120.300 -0.339 0.000 2.420 20 Y HA -0.195 4.292 4.550 -0.104 0.000 0.292 20 Y C 0.892 176.649 175.900 -0.239 0.000 1.119 20 Y CA 2.687 60.659 58.100 -0.213 0.000 1.229 20 Y CB 0.615 38.969 38.460 -0.177 0.000 1.026 20 Y HN -0.757 7.379 8.280 -0.240 0.000 0.554 21 A N -4.513 118.114 122.820 -0.321 0.000 2.276 21 A HA 0.049 4.257 4.320 -0.186 0.000 0.212 21 A C -1.627 175.770 177.584 -0.312 0.000 1.230 21 A CA -0.354 51.430 52.037 -0.421 0.000 0.844 21 A CB 0.245 18.528 19.000 -1.194 0.000 0.860 21 A HN 0.097 7.742 8.150 -0.492 0.211 0.486 22 G N -3.050 105.613 108.800 -0.228 0.000 2.621 22 G HA2 -0.116 3.803 3.960 -0.067 0.000 0.355 22 G HA3 -0.116 3.773 3.960 -0.117 0.000 0.355 22 G C -1.090 173.719 174.900 -0.151 0.000 1.509 22 G CA -0.300 44.718 45.100 -0.136 0.000 1.000 22 G HN -0.863 7.185 8.290 -0.233 0.102 0.646 23 K N 1.062 121.391 120.400 -0.118 0.000 2.308 23 K HA 0.105 4.351 4.320 -0.123 0.000 0.197 23 K C -0.403 176.145 176.600 -0.088 0.000 1.049 23 K CA 1.247 57.467 56.287 -0.112 0.000 0.991 23 K CB 0.409 32.843 32.500 -0.110 0.000 0.836 23 K HN 0.321 8.512 8.250 -0.099 0.000 0.500 24 D N -0.527 119.824 120.400 -0.081 0.000 2.623 24 D HA 0.142 4.744 4.640 -0.065 0.000 0.252 24 D C -0.745 175.519 176.300 -0.060 0.000 1.294 24 D CA -0.555 53.401 54.000 -0.072 0.000 0.824 24 D CB -0.089 40.662 40.800 -0.081 0.000 1.070 24 D HN -0.410 7.911 8.370 -0.083 0.000 0.487 25 G N 0.247 109.018 108.800 -0.048 0.000 3.341 25 G HA2 -0.357 3.590 3.960 -0.022 0.000 0.374 25 G HA3 -0.357 3.592 3.960 -0.018 0.000 0.374 25 G C -0.611 174.314 174.900 0.042 0.000 0.885 25 G CA 0.558 45.648 45.100 -0.016 0.000 0.740 25 G HN -0.222 7.964 8.290 -0.064 0.065 0.390 26 H N 3.311 122.347 119.070 -0.056 0.000 2.089 26 H HA 0.213 4.751 4.556 -0.030 0.000 0.206 26 H C -0.327 174.990 175.328 -0.019 0.000 0.872 26 H CA 0.353 56.379 56.048 -0.037 0.000 0.979 26 H CB 2.150 31.887 29.762 -0.042 0.000 1.266 26 H HN 0.275 8.606 8.280 0.084 0.000 0.389 27 S N -1.985 113.737 115.700 0.037 0.000 2.752 27 S HA 0.342 4.818 4.470 0.010 0.000 0.284 27 S C -0.604 174.019 174.600 0.038 0.000 1.189 27 S CA -0.375 57.818 58.200 -0.012 0.000 0.835 27 S CB 2.131 65.266 63.200 -0.108 0.000 1.192 27 S HN -0.144 8.194 8.310 0.046 0.000 0.506 28 V N -2.420 117.552 119.914 0.097 0.000 3.249 28 V HA 0.285 4.552 4.120 0.244 0.000 0.338 28 V C -0.760 175.579 176.094 0.408 0.000 1.363 28 V CA -0.098 62.338 62.300 0.227 0.000 1.205 28 V CB -0.239 31.684 31.823 0.167 0.000 1.164 28 V HN 0.338 8.570 8.190 0.069 0.000 0.458 29 T N -4.237 110.501 114.554 0.306 0.000 2.724 29 T HA 0.251 4.901 4.350 0.500 0.000 0.274 29 T C -1.649 173.242 174.700 0.319 0.000 0.984 29 T CA -2.097 60.219 62.100 0.360 0.000 1.024 29 T CB 2.901 71.871 68.868 0.171 0.000 1.320 29 T HN -0.835 7.408 8.240 0.152 0.089 0.555 30 L N -0.917 120.487 121.223 0.301 0.000 3.119 30 L HA 0.465 4.860 4.340 0.091 0.000 0.223 30 L C -1.900 175.059 176.870 0.147 0.000 1.878 30 L CA -0.186 54.775 54.840 0.202 0.000 2.294 30 L CB 1.558 43.809 42.059 0.320 0.000 2.194 30 L HN 0.227 8.709 8.230 0.274 -0.088 0.610 31 S N -2.271 113.524 115.700 0.159 0.000 2.583 31 S HA 0.038 4.573 4.470 0.109 0.000 0.294 31 S C 0.009 174.695 174.600 0.144 0.000 1.121 31 S CA -0.203 58.075 58.200 0.130 0.000 0.910 31 S CB 1.403 64.675 63.200 0.120 0.000 1.102 31 S HN -0.270 8.149 8.310 0.181 0.000 0.451 32 K N 6.888 127.357 120.400 0.114 0.000 2.074 32 K HA -0.345 4.054 4.320 0.133 0.000 0.209 32 K C 1.553 178.214 176.600 0.102 0.000 1.048 32 K CA 3.909 60.256 56.287 0.100 0.000 0.926 32 K CB -0.279 32.246 32.500 0.042 0.000 0.713 32 K HN 0.576 8.881 8.250 0.091 0.000 0.444 33 T N 0.461 115.071 114.554 0.093 0.000 2.812 33 T HA -0.183 4.208 4.350 0.068 0.000 0.264 33 T C 1.435 176.208 174.700 0.123 0.000 1.042 33 T CA 3.863 66.017 62.100 0.090 0.000 1.140 33 T CB -0.102 68.815 68.868 0.081 0.000 0.870 33 T HN -0.591 7.691 8.240 0.088 0.010 0.445 34 E N 2.212 122.506 120.200 0.157 0.000 2.209 34 E HA -0.302 4.242 4.350 0.323 0.000 0.196 34 E C 2.272 178.823 176.600 -0.081 0.000 0.993 34 E CA 3.338 59.870 56.400 0.220 0.000 0.819 34 E CB -0.375 29.532 29.700 0.344 0.000 0.745 34 E HN -0.215 8.162 8.360 0.150 0.074 0.477 35 F N -0.507 119.351 119.950 -0.152 0.000 2.234 35 F HA -0.257 4.068 4.527 -0.336 0.000 0.299 35 F C 1.189 176.873 175.800 -0.194 0.000 1.087 35 F CA 1.615 59.459 58.000 -0.261 0.000 1.340 35 F CB 0.055 38.879 39.000 -0.295 0.000 1.031 35 F HN -0.239 8.043 8.300 0.185 0.130 0.500 36 L N -1.090 120.200 121.223 0.112 0.000 1.971 36 L HA -0.495 3.857 4.340 0.020 0.000 0.215 36 L C 2.073 178.978 176.870 0.059 0.000 1.072 36 L CA 3.588 58.461 54.840 0.055 0.000 0.758 36 L CB -1.247 40.842 42.059 0.050 0.000 0.889 36 L HN -0.103 8.044 8.230 0.114 0.151 0.433 37 S N -0.797 114.941 115.700 0.063 0.000 2.370 37 S HA -0.397 4.139 4.470 0.110 0.000 0.226 37 S C 2.409 177.064 174.600 0.092 0.000 1.033 37 S CA 3.345 61.617 58.200 0.120 0.000 1.011 37 S CB -0.372 63.000 63.200 0.287 0.000 0.852 37 S HN -0.670 7.684 8.310 0.073 0.000 0.457 38 F N 4.330 124.087 119.950 -0.322 0.000 2.095 38 F HA -0.344 4.212 4.527 0.047 0.000 0.298 38 F C 1.305 177.125 175.800 0.033 0.000 1.104 38 F CA 3.546 61.417 58.000 -0.216 0.000 1.232 38 F CB 0.074 38.762 39.000 -0.520 0.000 0.987 38 F HN -0.894 7.182 8.300 -0.373 0.000 0.475 39 M N -0.218 119.474 119.600 0.154 0.000 2.080 39 M HA -0.551 3.959 4.480 0.050 0.000 0.260 39 M C 1.843 178.134 176.300 -0.015 0.000 1.068 39 M CA 3.974 59.311 55.300 0.062 0.000 1.109 39 M CB 0.072 32.706 32.600 0.057 0.000 1.342 39 M HN 0.043 8.488 8.290 0.257 0.000 0.405 40 N N -4.541 114.165 118.700 0.009 0.000 2.459 40 N HA -0.160 4.593 4.740 0.020 0.000 0.181 40 N C 1.342 176.851 175.510 -0.001 0.000 1.046 40 N CA 2.282 55.340 53.050 0.014 0.000 0.904 40 N CB 0.119 38.624 38.487 0.031 0.000 0.964 40 N HN -0.335 8.064 8.380 0.031 0.000 0.444 41 T N -1.340 113.197 114.554 -0.029 0.000 3.039 41 T HA 0.067 4.417 4.350 0.000 0.000 0.250 41 T C 0.670 175.301 174.700 -0.115 0.000 1.052 41 T CA 1.426 63.509 62.100 -0.029 0.000 1.125 41 T CB 1.380 70.278 68.868 0.050 0.000 0.908 41 T HN -0.157 7.907 8.240 -0.040 0.152 0.473 42 E N -0.768 119.257 120.200 -0.291 0.000 2.876 42 E HA 0.183 4.421 4.350 -0.187 0.000 0.208 42 E C -0.789 175.639 176.600 -0.287 0.000 0.981 42 E CA -0.403 55.777 56.400 -0.367 0.000 1.174 42 E CB 1.698 30.973 29.700 -0.710 0.000 1.047 42 E HN 0.380 8.412 8.360 -0.357 0.114 0.477 43 L N -1.576 119.567 121.223 -0.134 0.000 2.567 43 L HA 0.205 4.612 4.340 0.111 0.000 0.294 43 L C -0.887 176.063 176.870 0.133 0.000 1.365 43 L CA -0.085 54.770 54.840 0.025 0.000 0.669 43 L CB 0.298 42.316 42.059 -0.067 0.000 0.989 43 L HN -0.438 7.724 8.230 -0.113 0.000 0.519 44 A N 0.792 123.672 122.820 0.101 0.000 2.016 44 A HA -0.248 4.121 4.320 0.081 0.000 0.217 44 A C 0.741 178.397 177.584 0.120 0.000 1.162 44 A CA 2.427 54.519 52.037 0.091 0.000 0.662 44 A CB -0.249 18.781 19.000 0.049 0.000 0.812 44 A HN 0.134 8.324 8.150 0.068 0.000 0.450 45 A N -3.857 119.061 122.820 0.163 0.000 2.070 45 A HA -0.205 4.125 4.320 0.017 0.000 0.220 45 A C 0.821 178.402 177.584 -0.005 0.000 1.159 45 A CA 2.265 54.348 52.037 0.077 0.000 0.656 45 A CB -0.661 18.390 19.000 0.084 0.000 0.800 45 A HN -0.059 8.181 8.150 0.194 0.026 0.453 46 F N -5.951 114.020 119.950 0.036 0.000 2.505 46 F HA 0.173 4.723 4.527 0.037 0.000 0.289 46 F C 1.175 176.979 175.800 0.007 0.000 1.101 46 F CA 1.287 59.307 58.000 0.033 0.000 1.446 46 F CB 2.112 41.142 39.000 0.049 0.000 1.123 46 F HN -0.839 7.590 8.300 0.489 0.164 0.564 47 T N -0.103 114.559 114.554 0.180 0.000 3.533 47 T HA 0.131 4.523 4.350 0.070 0.000 0.275 47 T C -0.428 174.304 174.700 0.054 0.000 1.000 47 T CA -0.996 61.157 62.100 0.089 0.000 1.015 47 T CB -0.345 68.564 68.868 0.070 0.000 1.153 47 T HN -0.630 7.629 8.240 0.206 0.105 0.504 48 K N 4.566 124.991 120.400 0.042 0.000 2.336 48 K HA -0.177 4.129 4.320 0.029 0.031 0.290 48 K C -0.125 176.483 176.600 0.013 0.000 1.067 48 K CA 1.283 57.584 56.287 0.024 0.000 0.962 48 K CB -0.226 32.281 32.500 0.011 0.000 1.008 48 K HN -0.118 8.156 8.250 0.041 0.000 0.467 49 N N 3.040 121.748 118.700 0.014 0.000 2.741 49 N HA -0.344 4.403 4.740 0.011 0.000 0.251 49 N C -0.842 174.673 175.510 0.008 0.000 1.112 49 N CA 1.361 54.416 53.050 0.009 0.000 0.750 49 N CB -0.345 38.145 38.487 0.005 0.000 1.119 49 N HN 0.803 9.194 8.380 0.018 0.000 0.561 50 Q N -5.370 114.437 119.800 0.012 0.000 2.457 50 Q HA -0.401 3.947 4.340 0.014 0.000 0.283 50 Q C -0.460 175.543 176.000 0.005 0.000 1.234 50 Q CA 1.235 57.044 55.803 0.010 0.000 0.877 50 Q CB -1.415 27.327 28.738 0.007 0.000 1.250 50 Q HN -0.266 7.859 8.270 0.017 0.156 0.481 51 K N -2.230 118.171 120.400 0.001 0.000 2.218 51 K HA -0.267 4.049 4.320 -0.005 0.000 0.205 51 K C -0.276 176.320 176.600 -0.007 0.000 1.046 51 K CA 2.029 58.312 56.287 -0.006 0.000 0.933 51 K CB 0.192 32.683 32.500 -0.015 0.000 0.728 51 K HN -0.462 7.773 8.250 0.003 0.018 0.454 52 D N -3.169 117.230 120.400 -0.003 0.000 2.389 52 D HA 0.401 5.040 4.640 -0.002 0.000 0.256 52 D C -1.605 174.699 176.300 0.007 0.000 1.239 52 D CA -1.801 52.198 54.000 -0.002 0.000 0.925 52 D CB 1.560 42.353 40.800 -0.011 0.000 1.145 52 D HN -0.289 8.049 8.370 0.002 0.033 0.542 53 P HA 0.204 4.733 4.420 0.000 -0.109 0.255 53 P C -0.939 176.365 177.300 0.005 0.000 1.427 53 P CA 0.223 63.327 63.100 0.005 0.000 0.863 53 P CB 0.205 31.909 31.700 0.007 0.000 1.444 54 G N -1.498 107.308 108.800 0.010 0.000 2.944 54 G HA2 0.093 4.058 3.960 0.007 0.000 0.220 54 G HA3 0.093 4.071 3.960 0.029 0.000 0.220 54 G C 0.189 175.087 174.900 -0.003 0.000 1.100 54 G CA -0.237 44.870 45.100 0.011 0.000 0.780 54 G HN -0.236 7.947 8.290 0.011 0.113 0.539 55 V N 0.955 120.870 119.914 0.002 0.000 2.283 55 V HA -0.176 3.945 4.120 0.002 0.000 0.239 55 V C 0.855 176.941 176.094 -0.014 0.000 1.035 55 V CA 1.754 64.060 62.300 0.011 0.000 1.018 55 V CB 0.401 32.258 31.823 0.057 0.000 0.658 55 V HN -0.922 7.273 8.190 0.007 0.000 0.459 56 L N -0.146 121.065 121.223 -0.019 0.000 2.049 56 L HA -0.313 3.955 4.340 -0.121 0.000 0.203 56 L C 1.150 177.954 176.870 -0.110 0.000 1.074 56 L CA 3.587 58.377 54.840 -0.083 0.000 0.749 56 L CB -0.154 41.864 42.059 -0.068 0.000 0.907 56 L HN -0.295 7.938 8.230 0.005 0.000 0.439 57 D N -2.286 118.071 120.400 -0.071 0.000 2.149 57 D HA -0.405 4.186 4.640 -0.082 0.000 0.198 57 D C 1.859 178.115 176.300 -0.072 0.000 0.990 57 D CA 3.763 57.722 54.000 -0.068 0.000 0.839 57 D CB -0.272 40.503 40.800 -0.040 0.000 0.948 57 D HN 0.570 8.912 8.370 -0.047 0.000 0.460 58 R N -2.953 117.510 120.500 -0.061 0.000 2.115 58 R HA -0.170 4.137 4.340 -0.054 0.000 0.226 58 R C 1.881 178.133 176.300 -0.081 0.000 1.100 58 R CA 2.914 58.978 56.100 -0.059 0.000 0.980 58 R CB -0.195 30.079 30.300 -0.042 0.000 0.875 58 R HN -0.110 8.117 8.270 -0.051 0.013 0.445 59 M N 1.546 121.083 119.600 -0.105 0.000 2.098 59 M HA -0.202 4.212 4.480 -0.110 0.000 0.262 59 M C 1.729 177.924 176.300 -0.175 0.000 1.072 59 M CA 2.962 58.180 55.300 -0.136 0.000 1.133 59 M CB -0.152 32.352 32.600 -0.161 0.000 1.344 59 M HN -0.736 7.400 8.290 -0.101 0.093 0.414 60 M N -3.605 115.863 119.600 -0.219 0.000 2.213 60 M HA -0.365 3.941 4.480 -0.290 0.000 0.263 60 M C 1.277 177.491 176.300 -0.143 0.000 1.062 60 M CA 3.325 58.483 55.300 -0.236 0.000 1.105 60 M CB -0.119 32.320 32.600 -0.268 0.000 1.385 60 M HN 0.076 8.235 8.290 -0.219 0.000 0.417 61 K N -5.303 115.031 120.400 -0.110 0.000 2.044 61 K HA -0.095 4.183 4.320 -0.070 0.000 0.204 61 K C 2.329 178.888 176.600 -0.070 0.000 1.049 61 K CA 2.090 58.331 56.287 -0.077 0.000 0.945 61 K CB 0.249 32.711 32.500 -0.063 0.000 0.724 61 K HN -0.666 7.491 8.250 -0.114 0.024 0.440 62 K N -0.048 120.308 120.400 -0.074 0.000 2.459 62 K HA -0.097 4.191 4.320 -0.054 0.000 0.193 62 K C 1.564 178.123 176.600 -0.069 0.000 1.030 62 K CA 1.768 58.017 56.287 -0.064 0.000 1.026 62 K CB -0.673 31.791 32.500 -0.060 0.000 0.809 62 K HN -0.460 7.741 8.250 -0.082 0.000 0.504 63 L N -4.676 116.495 121.223 -0.087 0.000 2.349 63 L HA -0.112 4.173 4.340 -0.091 0.000 0.220 63 L C 0.171 176.998 176.870 -0.071 0.000 1.130 63 L CA 0.940 55.726 54.840 -0.090 0.000 0.791 63 L CB -0.581 41.410 42.059 -0.113 0.000 0.918 63 L HN -0.538 7.572 8.230 -0.099 0.060 0.444 64 D N -1.339 119.027 120.400 -0.057 0.000 3.908 64 D HA -0.366 4.251 4.640 -0.038 0.000 0.237 64 D C -1.582 174.694 176.300 -0.040 0.000 1.091 64 D CA 0.930 54.904 54.000 -0.044 0.000 1.147 64 D CB -0.612 40.163 40.800 -0.041 0.000 0.857 64 D HN -0.578 7.699 8.370 -0.059 0.058 0.410 65 L N 2.470 123.674 121.223 -0.031 0.000 2.278 65 L HA 0.024 4.349 4.340 -0.024 0.000 0.287 65 L C -0.881 175.982 176.870 -0.011 0.000 1.072 65 L CA -0.013 54.815 54.840 -0.020 0.000 0.819 65 L CB -0.702 41.352 42.059 -0.009 0.000 1.176 65 L HN 0.248 8.460 8.230 -0.031 0.000 0.435 66 N N 2.654 121.349 118.700 -0.008 0.000 2.425 66 N HA 0.047 4.789 4.740 0.002 0.000 0.237 66 N C -1.412 174.101 175.510 0.004 0.000 1.406 66 N CA 0.270 53.319 53.050 -0.002 0.000 1.198 66 N CB 1.797 40.281 38.487 -0.005 0.000 1.331 66 N HN 0.281 8.654 8.380 -0.013 0.000 0.550 67 S N 0.979 116.683 115.700 0.008 0.000 2.532 67 S HA 0.166 4.649 4.470 0.022 0.000 0.318 67 S C -0.547 174.073 174.600 0.032 0.000 1.083 67 S CA -1.270 56.942 58.200 0.020 0.000 1.131 67 S CB 0.369 63.579 63.200 0.016 0.000 0.973 67 S HN -0.288 8.026 8.310 0.006 0.000 0.468 68 D N 5.091 125.508 120.400 0.030 0.000 3.079 68 D HA -0.318 4.336 4.640 0.024 0.000 0.214 68 D C 0.098 176.412 176.300 0.023 0.000 1.145 68 D CA 1.118 55.135 54.000 0.029 0.000 0.958 68 D CB -1.053 39.770 40.800 0.039 0.000 1.117 68 D HN 0.791 9.176 8.370 0.026 0.000 0.416 69 G N -3.993 104.819 108.800 0.021 0.000 2.320 69 G HA2 -0.387 3.582 3.960 0.015 0.000 0.242 69 G HA3 -0.387 3.583 3.960 0.015 0.000 0.242 69 G C -0.815 174.100 174.900 0.025 0.000 1.033 69 G CA 0.200 45.311 45.100 0.018 0.000 0.620 69 G HN 0.072 8.304 8.290 0.020 0.070 0.517 70 Q N -1.455 118.366 119.800 0.034 0.000 2.823 70 Q HA 0.445 4.813 4.340 0.047 0.000 0.230 70 Q C -0.282 175.757 176.000 0.065 0.000 1.026 70 Q CA -1.345 54.488 55.803 0.050 0.000 0.940 70 Q CB 3.021 31.790 28.738 0.053 0.000 1.382 70 Q HN -0.687 7.499 8.270 0.035 0.104 0.502 71 L N -1.436 119.848 121.223 0.102 0.000 2.386 71 L HA -0.126 4.334 4.340 0.075 -0.075 0.164 71 L C 0.297 177.215 176.870 0.080 0.000 1.119 71 L CA 2.090 56.998 54.840 0.113 0.000 2.312 71 L CB 0.089 42.270 42.059 0.203 0.000 2.344 71 L HN 0.135 8.435 8.230 0.116 0.000 0.715 72 D N -7.225 113.204 120.400 0.048 0.000 2.918 72 D HA 0.094 4.785 4.640 0.086 0.000 0.342 72 D C 0.071 176.049 176.300 -0.535 0.000 1.403 72 D CA -0.591 53.358 54.000 -0.084 0.000 0.776 72 D CB 0.871 41.571 40.800 -0.167 0.000 1.365 72 D HN -0.430 8.002 8.370 0.103 0.000 0.468 73 F N -2.213 117.425 119.950 -0.519 0.000 2.123 73 F HA -0.076 3.466 4.527 -1.641 0.000 0.289 73 F C 1.086 176.592 175.800 -0.490 0.000 1.099 73 F CA 2.789 60.334 58.000 -0.758 0.000 1.234 73 F CB -0.216 38.594 39.000 -0.317 0.000 1.034 73 F HN 0.237 8.511 8.300 -0.042 0.000 0.479 74 Q N 0.425 119.395 119.800 -1.383 0.000 2.187 74 Q HA -0.224 3.917 4.340 -0.330 0.000 0.199 74 Q C 1.950 177.701 176.000 -0.414 0.000 0.957 74 Q CA 2.286 57.652 55.803 -0.727 0.000 0.857 74 Q CB -1.154 27.103 28.738 -0.801 0.000 0.929 74 Q HN 0.300 6.712 8.270 -3.096 0.000 0.453 75 E N -0.726 119.206 120.200 -0.447 0.000 2.136 75 E HA -0.384 3.854 4.350 -0.186 0.000 0.202 75 E C 1.866 178.454 176.600 -0.020 0.000 1.019 75 E CA 4.143 60.424 56.400 -0.199 0.000 0.819 75 E CB -0.642 28.969 29.700 -0.149 0.000 0.739 75 E HN 0.641 8.605 8.360 -0.659 0.000 0.458 76 F N -0.799 119.070 119.950 -0.136 0.000 2.098 76 F HA -0.291 4.570 4.527 0.558 0.000 0.294 76 F C 1.389 177.227 175.800 0.064 0.000 1.107 76 F CA 3.822 61.869 58.000 0.077 0.000 1.234 76 F CB 0.068 38.960 39.000 -0.179 0.000 1.002 76 F HN -0.797 7.428 8.300 -0.114 0.006 0.472 77 L N -0.981 120.370 121.223 0.212 0.000 2.129 77 L HA -0.629 3.833 4.340 0.203 0.000 0.212 77 L C 1.871 178.785 176.870 0.074 0.000 1.087 77 L CA 3.268 58.188 54.840 0.134 0.000 0.757 77 L CB -0.446 41.642 42.059 0.048 0.000 0.896 77 L HN -0.633 7.644 8.230 0.079 0.000 0.434 78 N N -1.235 117.470 118.700 0.007 0.000 2.171 78 N HA -0.186 4.544 4.740 -0.017 0.000 0.184 78 N C 2.939 178.422 175.510 -0.046 0.000 1.021 78 N CA 3.002 56.033 53.050 -0.032 0.000 0.854 78 N CB 0.032 38.467 38.487 -0.086 0.000 0.994 78 N HN 0.509 8.645 8.380 -0.022 0.230 0.426 79 L N 0.157 121.343 121.223 -0.062 0.000 1.988 79 L HA -0.352 3.834 4.340 -0.257 0.000 0.207 79 L C 1.889 178.648 176.870 -0.185 0.000 1.071 79 L CA 3.542 58.242 54.840 -0.233 0.000 0.744 79 L CB -0.362 41.378 42.059 -0.531 0.000 0.893 79 L HN 0.394 8.406 8.230 -0.000 0.218 0.433 80 I N -2.149 118.421 120.570 -0.000 0.000 2.286 80 I HA -0.287 3.805 4.170 -0.130 0.000 0.245 80 I C 1.195 177.314 176.117 0.003 0.000 1.104 80 I CA 1.783 63.089 61.300 0.010 0.000 1.397 80 I CB -0.511 37.629 38.000 0.232 0.000 1.072 80 I HN 0.720 8.919 8.210 0.165 0.109 0.417 81 G N -1.118 107.718 108.800 0.060 0.000 2.491 81 G HA2 -0.382 3.624 3.960 0.075 0.000 0.218 81 G HA3 -0.382 3.751 3.960 0.065 -0.134 0.218 81 G C 1.140 176.082 174.900 0.071 0.000 1.180 81 G CA 2.518 47.657 45.100 0.066 0.000 0.774 81 G HN 0.267 8.497 8.290 0.095 0.117 0.562 82 G N 1.055 109.875 108.800 0.034 0.000 2.469 82 G HA2 -0.336 3.655 3.960 0.052 0.000 0.219 82 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.219 82 G C 1.411 176.355 174.900 0.075 0.000 1.150 82 G CA 1.680 46.800 45.100 0.034 0.000 0.763 82 G HN -0.311 7.868 8.290 0.009 0.117 0.561 83 L N 0.837 122.106 121.223 0.076 0.000 2.046 83 L HA -0.374 4.076 4.340 0.184 0.000 0.208 83 L C 2.374 179.510 176.870 0.444 0.000 1.077 83 L CA 2.384 57.353 54.840 0.215 0.000 0.747 83 L CB -0.767 41.373 42.059 0.135 0.000 0.896 83 L HN -0.883 7.261 8.230 0.008 0.091 0.432 84 A N -2.068 120.990 122.820 0.396 0.000 1.986 84 A HA -0.282 4.528 4.320 0.817 0.000 0.220 84 A C 1.265 179.058 177.584 0.348 0.000 1.171 84 A CA 2.871 55.195 52.037 0.479 0.000 0.640 84 A CB -0.356 18.799 19.000 0.257 0.000 0.811 84 A HN -0.033 8.156 8.150 0.202 0.082 0.451 85 V N -7.630 112.437 119.914 0.255 0.000 3.235 85 V HA 0.055 4.513 4.120 0.297 -0.159 0.259 85 V C 0.282 176.486 176.094 0.183 0.000 1.133 85 V CA 1.291 63.744 62.300 0.255 0.000 1.128 85 V CB 0.185 32.164 31.823 0.260 0.000 0.757 85 V HN -0.927 7.257 8.190 0.218 0.137 0.469 86 A N -3.149 119.753 122.820 0.136 0.000 2.503 86 A HA 0.102 4.422 4.320 -0.001 0.000 0.263 86 A C -0.813 176.810 177.584 0.065 0.000 1.258 86 A CA 0.498 52.568 52.037 0.055 0.000 0.936 86 A CB 0.360 19.371 19.000 0.018 0.000 1.070 86 A HN -0.184 7.882 8.150 0.188 0.196 0.522 87 C N -3.489 115.869 119.300 0.096 0.000 4.130 87 C HA 0.020 4.419 4.460 -0.101 0.000 0.542 87 C C -1.134 173.774 174.990 -0.136 0.000 1.142 87 C CA -0.096 58.877 59.018 -0.075 0.000 2.532 87 C CB 1.127 28.738 27.740 -0.215 0.000 3.521 87 C HN -0.187 7.979 8.230 0.175 0.170 0.430 88 H N 0.338 119.391 119.070 -0.028 0.000 2.683 88 H HA 0.214 4.715 4.556 -0.092 0.000 0.276 88 H C -0.603 174.760 175.328 0.058 0.000 1.564 88 H CA 0.774 56.825 56.048 0.005 0.000 1.590 88 H CB 1.704 31.558 29.762 0.153 0.000 1.692 88 H HN -0.665 7.681 8.280 0.314 0.123 0.871 89 E N -2.411 117.941 120.200 0.254 0.000 3.271 89 E HA -0.185 4.216 4.350 0.085 0.000 0.332 89 E C 1.705 178.401 176.600 0.160 0.000 1.505 89 E CA 2.197 58.691 56.400 0.157 0.000 1.676 89 E CB 0.382 30.180 29.700 0.162 0.000 1.053 89 E HN 0.162 8.808 8.360 0.478 0.000 0.687 90 S N -2.368 113.387 115.700 0.092 0.000 1.411 90 S HA -0.304 4.161 4.470 -0.008 0.000 0.245 90 S C -0.239 174.342 174.600 -0.032 0.000 0.674 90 S CA 2.555 60.782 58.200 0.045 0.000 1.197 90 S CB -0.400 62.873 63.200 0.122 0.000 1.384 90 S HN 0.432 8.781 8.310 0.065 0.000 0.504 91 F N -0.888 119.088 119.950 0.043 0.000 2.549 91 F HA 0.171 4.710 4.527 0.020 0.000 0.275 91 F C -0.749 175.057 175.800 0.010 0.000 0.990 91 F CA 1.159 59.174 58.000 0.025 0.000 1.274 91 F CB 2.155 41.172 39.000 0.029 0.000 1.064 91 F HN -0.576 7.801 8.300 0.263 0.081 0.715 92 V N -1.777 118.267 119.914 0.218 0.000 3.319 92 V HA -0.148 4.031 4.120 0.099 0.000 0.303 92 V C -0.180 175.940 176.094 0.043 0.000 1.094 92 V CA -0.017 62.341 62.300 0.096 0.000 1.106 92 V CB 0.187 32.029 31.823 0.032 0.000 1.099 92 V HN -0.738 7.592 8.190 0.234 0.000 0.476 93 K N -2.047 118.356 120.400 0.005 0.000 2.960 93 K HA -0.420 3.889 4.320 -0.019 0.000 0.259 93 K C -1.390 175.209 176.600 -0.001 0.000 1.025 93 K CA 1.586 57.865 56.287 -0.012 0.000 0.756 93 K CB -2.461 30.018 32.500 -0.035 0.000 1.221 93 K HN 0.621 8.869 8.250 -0.002 0.000 0.483 94 A N -2.215 120.614 122.820 0.014 0.000 1.937 94 A HA 0.144 4.460 4.320 -0.008 0.000 0.198 94 A C -0.793 176.796 177.584 0.008 0.000 1.635 94 A CA 0.554 52.593 52.037 0.002 0.000 1.111 94 A CB 1.757 20.747 19.000 -0.016 0.000 1.165 94 A HN 0.140 8.270 8.150 0.032 0.039 0.460 95 A N -0.574 122.266 122.820 0.033 0.000 3.258 95 A HA 0.482 4.812 4.320 0.018 0.000 0.318 95 A C -2.314 175.286 177.584 0.027 0.000 0.990 95 A CA -1.941 50.117 52.037 0.035 0.000 0.885 95 A CB -0.431 18.610 19.000 0.068 0.000 1.090 95 A HN -0.107 8.075 8.150 0.054 0.000 0.479 96 P HA -0.065 4.349 4.420 -0.010 0.000 0.215 96 P C -0.960 176.334 177.300 -0.011 0.000 1.157 96 P CA 2.553 65.649 63.100 -0.006 0.000 0.868 96 P CB -1.422 30.271 31.700 -0.013 0.000 0.788 97 P HA 0.128 4.538 4.420 -0.016 0.000 0.257 97 P C -0.938 176.360 177.300 -0.003 0.000 1.281 97 P CA 0.528 63.622 63.100 -0.009 0.000 0.826 97 P CB -0.609 31.087 31.700 -0.007 0.000 1.237 98 Q N -1.741 118.063 119.800 0.007 0.000 2.155 98 Q HA 0.151 4.499 4.340 0.013 0.000 0.273 98 Q C -1.641 174.375 176.000 0.026 0.000 0.857 98 Q CA -0.390 55.426 55.803 0.020 0.000 1.116 98 Q CB 1.070 29.829 28.738 0.036 0.000 1.209 98 Q HN -0.420 7.639 8.270 0.010 0.217 0.460 99 K N -1.374 119.023 120.400 -0.004 0.000 2.207 99 K HA 0.190 4.507 4.320 -0.005 0.000 0.255 99 K C -0.959 175.600 176.600 -0.069 0.000 0.941 99 K CA -0.197 56.074 56.287 -0.026 0.000 0.825 99 K CB 1.224 33.701 32.500 -0.038 0.000 1.119 99 K HN -0.472 7.706 8.250 -0.015 0.062 0.430 100 R N 1.482 121.931 120.500 -0.085 0.000 2.826 100 R HA 0.106 4.311 4.340 -0.225 0.000 0.269 100 R C -0.634 175.600 176.300 -0.110 0.000 1.031 100 R CA -0.531 55.492 56.100 -0.128 0.000 0.900 100 R CB 1.049 31.325 30.300 -0.040 0.000 1.318 100 R HN 0.207 8.437 8.270 -0.067 0.000 0.447 101 F N 0.000 119.934 119.950 -0.027 0.000 2.286 101 F HA 0.000 4.504 4.527 -0.038 0.000 0.279 101 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 101 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 101 F HN 0.000 8.273 8.300 -0.044 0.000 0.574