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 2dls_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVQR CVIIQKDQHG FGFTVSGDRI VLVQSVRPGG AAMKAGVKEG DATA SEQUENCE DRIIKVNGTM VTNSSHLEVV KLIKSGAYVA LTLLGSSSGP SSG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 1.236 116.936 115.700 0.000 0.000 2.584 2 S HA 0.053 4.523 4.470 0.000 0.000 0.270 2 S C -0.573 174.027 174.600 -0.001 0.000 1.346 2 S CA -0.338 57.862 58.200 -0.000 0.000 1.018 2 S CB 0.870 64.070 63.200 -0.000 0.000 0.899 2 S HN -0.023 8.287 8.310 0.000 0.000 0.542 3 S N 1.427 117.126 115.700 -0.001 0.000 2.520 3 S HA 0.258 4.727 4.470 -0.001 0.000 0.324 3 S C -0.727 173.872 174.600 -0.001 0.000 1.069 3 S CA -0.364 57.835 58.200 -0.001 0.000 1.121 3 S CB 0.164 63.363 63.200 -0.001 0.000 0.971 3 S HN 0.201 8.510 8.310 -0.001 0.000 0.463 4 G N 3.911 112.710 108.800 -0.002 0.000 2.728 4 G HA2 0.047 4.006 3.960 -0.002 0.000 0.294 4 G HA3 0.047 4.006 3.960 -0.002 0.000 0.294 4 G C -1.432 173.467 174.900 -0.003 0.000 1.398 4 G CA 0.355 45.453 45.100 -0.002 0.000 1.183 4 G HN -0.084 8.205 8.290 -0.002 0.000 0.578 5 S N 2.191 117.889 115.700 -0.003 0.000 3.106 5 S HA -0.193 4.275 4.470 -0.003 0.000 0.363 5 S C 0.438 175.035 174.600 -0.004 0.000 1.191 5 S CA 0.466 58.664 58.200 -0.004 0.000 1.191 5 S CB 0.743 63.941 63.200 -0.004 0.000 0.884 5 S HN -0.141 8.167 8.310 -0.003 0.000 0.526 6 S N 5.383 121.080 115.700 -0.004 0.000 2.457 6 S HA -0.053 4.414 4.470 -0.005 0.000 0.294 6 S C 1.045 175.641 174.600 -0.006 0.000 1.201 6 S CA -0.132 58.065 58.200 -0.005 0.000 1.112 6 S CB 0.362 63.559 63.200 -0.005 0.000 1.018 6 S HN -0.013 8.295 8.310 -0.004 0.000 0.511 7 G N 4.787 113.583 108.800 -0.007 0.000 2.518 7 G HA2 -0.111 3.845 3.960 -0.008 0.000 0.284 7 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.284 7 G C -1.523 173.372 174.900 -0.009 0.000 1.362 7 G CA -0.500 44.596 45.100 -0.008 0.000 1.065 7 G HN 0.002 8.288 8.290 -0.006 0.000 0.561 8 V N 0.936 120.843 119.914 -0.011 0.000 2.384 8 V HA 0.235 4.348 4.120 -0.012 0.000 0.287 8 V C -1.893 174.192 176.094 -0.016 0.000 1.020 8 V CA -0.446 61.846 62.300 -0.013 0.000 0.850 8 V CB 1.929 33.745 31.823 -0.013 0.000 0.987 8 V HN 0.021 8.205 8.190 -0.011 0.000 0.436 9 Q N 5.973 125.763 119.800 -0.017 0.000 2.365 9 Q HA 0.742 5.173 4.340 -0.023 -0.105 0.269 9 Q C -0.994 174.991 176.000 -0.024 0.000 1.061 9 Q CA -1.780 54.010 55.803 -0.021 0.000 0.816 9 Q CB 2.678 31.405 28.738 -0.019 0.000 1.325 9 Q HN 0.254 8.515 8.270 -0.015 0.000 0.446 10 R N 1.266 121.748 120.500 -0.030 0.000 2.873 10 R HA 0.436 4.759 4.340 -0.028 0.000 0.264 10 R C -1.360 174.916 176.300 -0.040 0.000 1.026 10 R CA -1.457 54.623 56.100 -0.033 0.000 1.002 10 R CB 3.777 34.056 30.300 -0.034 0.000 1.174 10 R HN 0.586 8.836 8.270 -0.033 0.000 0.488 11 C N 0.013 119.289 119.300 -0.040 0.000 2.281 11 C HA 0.580 5.162 4.460 -0.049 -0.152 0.325 11 C C -0.859 174.097 174.990 -0.057 0.000 1.282 11 C CA -1.840 57.150 59.018 -0.046 0.000 1.640 11 C CB 1.108 28.826 27.740 -0.037 0.000 2.288 11 C HN 0.229 8.438 8.230 -0.036 0.000 0.507 12 V N 6.362 126.233 119.914 -0.073 0.000 2.540 12 V HA 0.428 4.505 4.120 -0.072 0.000 0.302 12 V C -2.091 173.949 176.094 -0.089 0.000 1.035 12 V CA -1.221 61.029 62.300 -0.084 0.000 0.873 12 V CB 3.881 35.641 31.823 -0.104 0.000 0.992 12 V HN 0.838 8.981 8.190 -0.078 0.000 0.428 13 I N 8.134 128.658 120.570 -0.077 0.000 2.404 13 I HA 0.309 4.628 4.170 -0.042 -0.175 0.293 13 I C -0.623 175.483 176.117 -0.019 0.000 0.992 13 I CA -1.301 59.962 61.300 -0.062 0.000 1.149 13 I CB 1.716 39.637 38.000 -0.131 0.000 1.315 13 I HN 0.196 8.360 8.210 -0.076 0.000 0.446 14 I N 6.673 127.281 120.570 0.063 0.000 2.406 14 I HA 0.268 4.504 4.170 0.109 0.000 0.290 14 I C -1.889 174.445 176.117 0.363 0.000 0.999 14 I CA -1.041 60.360 61.300 0.167 0.000 1.124 14 I CB 2.465 40.558 38.000 0.156 0.000 1.289 14 I HN -0.061 8.196 8.210 0.077 0.000 0.441 15 Q N 5.521 125.487 119.800 0.277 0.000 2.347 15 Q HA 0.168 4.759 4.340 0.418 0.000 0.262 15 Q C -0.658 175.455 176.000 0.187 0.000 0.980 15 Q CA -1.861 54.114 55.803 0.287 0.000 0.867 15 Q CB 1.067 29.923 28.738 0.197 0.000 1.242 15 Q HN 0.164 8.545 8.270 0.186 0.000 0.453 16 K N 5.390 125.840 120.400 0.084 0.000 2.477 16 K HA -0.295 3.950 4.320 -0.124 0.000 0.275 16 K C -0.512 176.074 176.600 -0.024 0.000 1.054 16 K CA 1.251 57.477 56.287 -0.101 0.000 1.135 16 K CB -0.519 31.809 32.500 -0.286 0.000 0.854 16 K HN -0.055 8.261 8.250 0.109 0.000 0.484 17 D N 4.126 124.534 120.400 0.012 0.000 2.525 17 D HA 0.072 4.727 4.640 0.024 0.000 0.248 17 D C 0.555 176.885 176.300 0.050 0.000 1.000 17 D CA 1.897 55.917 54.000 0.035 0.000 0.923 17 D CB 1.117 41.953 40.800 0.059 0.000 1.101 17 D HN 0.317 8.702 8.370 0.024 0.000 0.493 18 Q N 0.156 119.993 119.800 0.062 0.000 2.824 18 Q HA 0.120 4.557 4.340 0.162 0.000 0.371 18 Q C -1.350 174.748 176.000 0.163 0.000 1.071 18 Q CA -1.180 54.691 55.803 0.114 0.000 1.064 18 Q CB -0.990 27.792 28.738 0.073 0.000 1.332 18 Q HN -0.189 8.109 8.270 0.047 0.000 0.445 19 H N -2.523 116.509 119.070 -0.064 0.000 2.626 19 H HA -0.303 4.194 4.556 -0.099 0.000 0.317 19 H C -1.051 174.198 175.328 -0.132 0.000 1.140 19 H CA 0.570 56.565 56.048 -0.089 0.000 1.134 19 H CB -0.404 29.322 29.762 -0.059 0.000 1.486 19 H HN 0.139 8.420 8.280 0.088 0.052 0.417 20 G N -4.157 104.556 108.800 -0.146 0.000 2.339 20 G HA2 -0.210 3.435 3.960 -0.526 0.000 0.381 20 G HA3 -0.210 3.662 3.960 -0.146 0.000 0.381 20 G C -2.104 172.653 174.900 -0.239 0.000 1.400 20 G CA -0.671 44.259 45.100 -0.283 0.000 1.002 20 G HN -0.247 7.943 8.290 -0.167 0.000 0.633 21 F N -1.248 118.749 119.950 0.079 0.000 2.299 21 F HA 0.025 4.648 4.527 0.159 0.000 0.293 21 F C 0.843 176.711 175.800 0.114 0.000 1.252 21 F CA -0.318 57.767 58.000 0.141 0.000 1.160 21 F CB 0.932 40.070 39.000 0.230 0.000 1.405 21 F HN -0.239 7.839 8.300 -0.370 0.000 0.517 22 G N -2.118 106.934 108.800 0.420 0.000 4.552 22 G HA2 0.042 4.106 3.960 0.173 0.000 0.281 22 G HA3 0.042 4.132 3.960 0.217 0.000 0.281 22 G C -2.606 172.467 174.900 0.288 0.000 1.037 22 G CA -0.329 44.924 45.100 0.256 0.000 0.806 22 G HN 0.231 8.882 8.290 0.601 0.000 0.495 23 F N -1.518 118.503 119.950 0.118 0.000 2.599 23 F HA 0.863 5.421 4.527 0.051 0.000 0.311 23 F C -2.151 173.687 175.800 0.063 0.000 1.076 23 F CA -2.531 55.507 58.000 0.062 0.000 0.937 23 F CB 3.739 42.752 39.000 0.022 0.000 1.282 23 F HN -0.697 7.749 8.300 0.243 0.000 0.460 24 T N -0.839 113.676 114.554 -0.065 0.000 2.916 24 T HA 0.383 4.499 4.350 -0.391 0.000 0.305 24 T C -1.658 173.048 174.700 0.010 0.000 1.119 24 T CA -1.239 60.769 62.100 -0.154 0.000 1.008 24 T CB 2.918 71.749 68.868 -0.063 0.000 1.129 24 T HN -0.036 8.303 8.240 0.165 0.000 0.480 25 V N -2.587 117.313 119.914 -0.023 0.000 3.181 25 V HA 0.789 5.101 4.120 -0.017 -0.202 0.314 25 V C -1.832 174.046 176.094 -0.359 0.000 1.173 25 V CA -3.560 58.697 62.300 -0.070 0.000 1.052 25 V CB 2.853 34.684 31.823 0.014 0.000 1.123 25 V HN 0.257 8.431 8.190 -0.026 0.000 0.454 26 S N -1.580 113.872 115.700 -0.413 0.000 2.586 26 S HA 0.212 4.022 4.470 -1.101 0.000 0.296 26 S C -1.377 173.056 174.600 -0.278 0.000 1.120 26 S CA 0.387 58.271 58.200 -0.527 0.000 0.927 26 S CB 2.225 65.273 63.200 -0.254 0.000 1.114 26 S HN -0.225 7.940 8.310 -0.242 0.000 0.453 27 G N 3.490 112.153 108.800 -0.229 0.000 2.351 27 G HA2 -0.091 3.836 3.960 -0.055 0.000 0.296 27 G HA3 -0.091 4.025 3.960 -0.070 -0.198 0.296 27 G C -2.424 172.472 174.900 -0.007 0.000 1.685 27 G CA 0.312 45.364 45.100 -0.079 0.000 0.936 27 G HN 0.159 8.267 8.290 -0.304 0.000 0.714 28 D N 0.902 121.309 120.400 0.012 0.000 2.092 28 D HA -0.213 4.461 4.640 0.057 0.000 0.203 28 D C 1.567 177.885 176.300 0.030 0.000 0.978 28 D CA 3.072 57.092 54.000 0.033 0.000 0.861 28 D CB 0.749 41.563 40.800 0.024 0.000 1.005 28 D HN 0.172 8.543 8.370 0.001 0.000 0.450 29 R N -1.688 118.822 120.500 0.017 0.000 2.046 29 R HA -0.126 4.375 4.340 0.019 -0.149 0.223 29 R C 0.007 176.314 176.300 0.013 0.000 1.179 29 R CA 2.097 58.206 56.100 0.015 0.000 0.952 29 R CB 0.292 30.598 30.300 0.010 0.000 0.843 29 R HN -0.110 8.167 8.270 0.012 0.000 0.439 30 I N -4.811 115.762 120.570 0.005 0.000 2.371 30 I HA 0.144 4.317 4.170 0.005 0.000 0.290 30 I C -1.364 174.750 176.117 -0.006 0.000 1.028 30 I CA -0.684 60.617 61.300 0.001 0.000 1.345 30 I CB 0.696 38.694 38.000 -0.003 0.000 1.407 30 I HN -0.439 7.772 8.210 0.002 0.000 0.501 31 V N 6.947 126.861 119.914 0.000 0.000 2.370 31 V HA 0.125 4.223 4.120 -0.037 0.000 0.283 31 V C -1.273 174.819 176.094 -0.004 0.000 1.023 31 V CA -0.690 61.606 62.300 -0.008 0.000 0.857 31 V CB 0.531 32.369 31.823 0.025 0.000 0.985 31 V HN 0.283 8.478 8.190 0.007 0.000 0.443 32 L N 5.883 127.095 121.223 -0.017 0.000 2.388 32 L HA 0.494 5.034 4.340 0.003 -0.198 0.264 32 L C -0.387 176.490 176.870 0.012 0.000 0.998 32 L CA -1.891 52.947 54.840 -0.003 0.000 0.817 32 L CB 4.180 46.233 42.059 -0.010 0.000 1.338 32 L HN -0.085 8.119 8.230 -0.043 0.000 0.414 33 V N 2.387 122.324 119.914 0.038 0.000 2.441 33 V HA -0.323 3.990 4.120 0.151 -0.103 0.279 33 V C 0.403 176.528 176.094 0.051 0.000 0.990 33 V CA 1.996 64.346 62.300 0.084 0.000 1.116 33 V CB -1.023 30.844 31.823 0.073 0.000 0.977 33 V HN 0.158 8.361 8.190 0.021 0.000 0.470 34 Q N 9.233 129.058 119.800 0.042 0.000 1.994 34 Q HA -0.244 4.099 4.340 0.004 0.000 0.198 34 Q C -0.128 175.892 176.000 0.034 0.000 0.976 34 Q CA 2.381 58.194 55.803 0.016 0.000 0.828 34 Q CB 0.957 29.689 28.738 -0.010 0.000 0.894 34 Q HN 0.630 8.931 8.270 0.051 0.000 0.432 35 S N -4.502 111.232 115.700 0.056 0.000 2.667 35 S HA 0.331 5.039 4.470 0.047 -0.210 0.292 35 S C -2.281 172.378 174.600 0.099 0.000 1.126 35 S CA -1.057 57.179 58.200 0.060 0.000 0.881 35 S CB 3.493 66.719 63.200 0.044 0.000 1.132 35 S HN -0.656 7.694 8.310 0.066 0.000 0.492 36 V N 0.414 120.380 119.914 0.086 0.000 2.655 36 V HA 0.142 4.359 4.120 0.163 0.000 0.301 36 V C -0.863 175.283 176.094 0.086 0.000 1.082 36 V CA -1.018 61.347 62.300 0.108 0.000 0.899 36 V CB 2.382 34.254 31.823 0.082 0.000 1.014 36 V HN 0.240 8.468 8.190 0.064 0.000 0.429 37 R N 8.430 128.992 120.500 0.104 0.000 2.678 37 R HA -0.093 4.288 4.340 0.067 0.000 0.264 37 R C 0.280 176.618 176.300 0.063 0.000 0.995 37 R CA 0.305 56.453 56.100 0.081 0.000 1.098 37 R CB -0.586 29.772 30.300 0.096 0.000 0.949 37 R HN 0.456 8.810 8.270 0.141 0.000 0.422 38 P HA 0.043 4.483 4.420 0.034 0.000 0.239 38 P C -0.806 176.516 177.300 0.037 0.000 1.184 38 P CA 0.730 63.852 63.100 0.037 0.000 0.760 38 P CB 0.155 31.873 31.700 0.030 0.000 0.884 39 G N -3.113 105.715 108.800 0.047 0.000 5.181 39 G HA2 0.036 4.021 3.960 0.041 0.000 0.208 39 G HA3 0.036 4.019 3.960 0.039 0.000 0.208 39 G C -0.563 174.372 174.900 0.059 0.000 0.786 39 G CA -0.349 44.778 45.100 0.045 0.000 0.803 39 G HN -0.251 7.974 8.290 0.055 0.098 0.404 40 G N -0.890 107.956 108.800 0.078 0.000 2.580 40 G HA2 0.084 4.101 3.960 0.094 0.000 0.278 40 G HA3 0.084 4.122 3.960 0.129 0.000 0.278 40 G C 0.208 175.177 174.900 0.115 0.000 1.212 40 G CA -1.390 43.773 45.100 0.105 0.000 0.939 40 G HN -1.029 7.308 8.290 0.078 0.000 0.513 41 A N -0.747 122.163 122.820 0.150 0.000 2.032 41 A HA -0.314 4.073 4.320 0.113 0.000 0.221 41 A C 1.373 179.037 177.584 0.135 0.000 1.165 41 A CA 2.602 54.732 52.037 0.155 0.000 0.645 41 A CB -0.169 18.966 19.000 0.226 0.000 0.807 41 A HN 0.605 8.854 8.150 0.164 0.000 0.453 42 A N -2.009 120.905 122.820 0.155 0.000 1.872 42 A HA -0.138 4.176 4.320 -0.009 0.000 0.214 42 A C 1.917 179.517 177.584 0.027 0.000 1.187 42 A CA 2.678 54.754 52.037 0.065 0.000 0.614 42 A CB -0.359 18.719 19.000 0.129 0.000 0.826 42 A HN -0.126 8.110 8.150 0.209 0.039 0.442 43 M N -1.195 118.439 119.600 0.056 0.000 2.108 43 M HA -0.278 4.215 4.480 0.022 0.000 0.261 43 M C 1.606 177.918 176.300 0.021 0.000 1.066 43 M CA 1.993 57.314 55.300 0.035 0.000 1.107 43 M CB -0.086 32.541 32.600 0.045 0.000 1.356 43 M HN -0.484 7.860 8.290 0.089 0.000 0.406 44 K N -3.873 116.546 120.400 0.031 0.000 2.439 44 K HA -0.140 4.190 4.320 0.017 0.000 0.197 44 K C 0.968 177.573 176.600 0.009 0.000 1.041 44 K CA 1.790 58.090 56.287 0.022 0.000 0.970 44 K CB -0.837 31.682 32.500 0.033 0.000 0.773 44 K HN -0.210 8.069 8.250 0.048 0.000 0.479 45 A N -2.064 120.757 122.820 0.001 0.000 1.984 45 A HA -0.001 4.309 4.320 -0.016 0.000 0.214 45 A C 0.255 177.816 177.584 -0.038 0.000 1.173 45 A CA 0.419 52.443 52.037 -0.022 0.000 0.673 45 A CB 1.109 20.085 19.000 -0.039 0.000 0.830 45 A HN -0.454 7.503 8.150 0.009 0.198 0.453 46 G N -2.331 106.447 108.800 -0.037 0.000 2.186 46 G HA2 -0.141 3.803 3.960 -0.026 0.000 0.130 46 G HA3 -0.141 3.795 3.960 -0.040 0.000 0.130 46 G C -0.966 173.899 174.900 -0.058 0.000 1.031 46 G CA -0.514 44.562 45.100 -0.040 0.000 0.697 46 G HN -0.433 7.743 8.290 -0.028 0.097 0.494 47 V N 1.598 121.470 119.914 -0.070 0.000 2.333 47 V HA 0.116 4.175 4.120 -0.103 0.000 0.274 47 V C -0.878 175.189 176.094 -0.046 0.000 1.028 47 V CA -1.461 60.781 62.300 -0.096 0.000 0.851 47 V CB -0.703 31.005 31.823 -0.191 0.000 1.000 47 V HN -0.583 7.573 8.190 -0.057 0.000 0.456 48 K N 5.818 126.196 120.400 -0.036 0.000 2.185 48 K HA 0.290 4.610 4.320 -0.001 0.000 0.240 48 K C -0.927 175.670 176.600 -0.006 0.000 0.983 48 K CA -1.739 54.540 56.287 -0.012 0.000 0.873 48 K CB 2.430 34.923 32.500 -0.012 0.000 1.118 48 K HN -0.680 7.715 8.250 -0.047 -0.173 0.441 49 E N 0.352 120.556 120.200 0.007 0.000 2.415 49 E HA -0.332 4.184 4.350 0.020 -0.154 0.260 49 E C 0.446 177.047 176.600 0.002 0.000 1.016 49 E CA 1.273 57.680 56.400 0.011 0.000 0.924 49 E CB -0.358 29.351 29.700 0.015 0.000 0.961 49 E HN 0.108 8.474 8.360 0.010 0.000 0.459 50 G N 4.698 113.497 108.800 -0.000 0.000 2.337 50 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.134 50 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.134 50 G C -1.721 173.172 174.900 -0.012 0.000 1.052 50 G CA -0.350 44.746 45.100 -0.006 0.000 0.737 50 G HN 0.128 8.421 8.290 0.005 0.000 0.485 51 D N -0.774 119.617 120.400 -0.015 0.000 2.462 51 D HA 0.214 4.838 4.640 -0.025 0.000 0.245 51 D C -0.748 175.539 176.300 -0.022 0.000 1.122 51 D CA -1.119 52.864 54.000 -0.027 0.000 0.864 51 D CB 1.393 42.164 40.800 -0.048 0.000 1.098 51 D HN -0.442 7.923 8.370 -0.009 0.000 0.541 52 R N 4.966 125.455 120.500 -0.018 0.000 2.401 52 R HA 0.261 4.854 4.340 -0.007 -0.257 0.299 52 R C -0.058 176.233 176.300 -0.015 0.000 1.064 52 R CA 0.208 56.301 56.100 -0.012 0.000 1.000 52 R CB 0.859 31.154 30.300 -0.009 0.000 0.973 52 R HN 0.434 8.693 8.270 -0.018 0.000 0.438 53 I N 6.362 126.929 120.570 -0.006 0.000 2.416 53 I HA -0.187 3.968 4.170 -0.024 0.000 0.288 53 I C -0.746 175.370 176.117 -0.002 0.000 1.051 53 I CA 1.250 62.546 61.300 -0.007 0.000 1.375 53 I CB -0.018 37.990 38.000 0.014 0.000 1.407 53 I HN -0.156 8.056 8.210 0.004 0.000 0.516 54 I N 5.595 126.160 120.570 -0.009 0.000 2.899 54 I HA 0.070 4.239 4.170 -0.001 0.000 0.257 54 I C -0.114 176.003 176.117 0.000 0.000 1.115 54 I CA 0.380 61.677 61.300 -0.004 0.000 1.451 54 I CB 0.654 38.649 38.000 -0.009 0.000 1.251 54 I HN 0.129 8.328 8.210 -0.017 0.000 0.456 55 K N -0.574 119.824 120.400 -0.004 0.000 2.316 55 K HA 0.207 4.531 4.320 0.007 0.000 0.251 55 K C -2.253 174.349 176.600 0.003 0.000 0.934 55 K CA -1.094 55.194 56.287 0.002 0.000 0.802 55 K CB 2.808 35.308 32.500 -0.000 0.000 1.171 55 K HN -0.522 7.721 8.250 -0.011 0.000 0.426 56 V N 4.120 124.042 119.914 0.013 0.000 2.398 56 V HA 0.414 4.709 4.120 0.012 -0.167 0.282 56 V C -0.131 175.980 176.094 0.029 0.000 1.014 56 V CA -1.883 60.429 62.300 0.020 0.000 0.838 56 V CB 0.849 32.690 31.823 0.030 0.000 1.018 56 V HN -0.036 8.048 8.190 0.016 0.116 0.432 57 N N 10.362 129.083 118.700 0.036 0.000 2.740 57 N HA -0.349 4.428 4.740 0.062 0.000 0.248 57 N C 0.051 175.583 175.510 0.037 0.000 1.062 57 N CA 1.122 54.201 53.050 0.049 0.000 0.704 57 N CB -1.450 37.071 38.487 0.056 0.000 0.968 57 N HN 0.654 9.053 8.380 0.031 0.000 0.547 58 G N -6.155 102.661 108.800 0.028 0.000 2.155 58 G HA2 -0.457 3.514 3.960 0.018 0.000 0.257 58 G HA3 -0.457 3.517 3.960 0.024 0.000 0.257 58 G C -0.796 174.115 174.900 0.019 0.000 0.983 58 G CA 0.428 45.541 45.100 0.022 0.000 0.676 58 G HN 0.459 8.764 8.290 0.025 0.000 0.528 59 T N 3.296 117.862 114.554 0.020 0.000 2.912 59 T HA 0.135 4.495 4.350 0.016 0.000 0.326 59 T C -0.789 173.921 174.700 0.017 0.000 1.080 59 T CA -0.858 61.253 62.100 0.018 0.000 1.000 59 T CB 1.051 69.931 68.868 0.021 0.000 1.008 59 T HN -0.402 7.656 8.240 0.022 0.196 0.473 60 M N 8.925 128.533 119.600 0.014 0.000 2.356 60 M HA -0.169 4.476 4.480 0.011 -0.158 0.348 60 M C 0.466 176.775 176.300 0.016 0.000 1.595 60 M CA 1.514 56.822 55.300 0.013 0.000 1.095 60 M CB -0.089 32.517 32.600 0.010 0.000 1.963 60 M HN 0.679 8.977 8.290 0.013 0.000 0.459 61 V N -0.595 119.330 119.914 0.019 0.000 3.006 61 V HA 0.469 4.603 4.120 0.024 0.000 0.357 61 V C -0.013 176.094 176.094 0.022 0.000 1.377 61 V CA -1.905 60.410 62.300 0.025 0.000 1.198 61 V CB 0.219 32.064 31.823 0.035 0.000 1.216 61 V HN -0.051 8.149 8.190 0.017 0.000 0.520 62 T N -1.995 112.569 114.554 0.015 0.000 2.849 62 T HA -0.280 4.077 4.350 0.011 0.000 0.270 62 T C 0.257 174.965 174.700 0.014 0.000 1.066 62 T CA 2.213 64.320 62.100 0.012 0.000 1.130 62 T CB 0.022 68.894 68.868 0.008 0.000 0.864 62 T HN 0.159 8.335 8.240 0.013 0.072 0.481 63 N N -1.109 117.601 118.700 0.016 0.000 2.445 63 N HA -0.046 4.703 4.740 0.015 0.000 0.204 63 N C -0.250 175.272 175.510 0.021 0.000 1.098 63 N CA 0.109 53.168 53.050 0.016 0.000 0.859 63 N CB 0.394 38.888 38.487 0.012 0.000 1.249 63 N HN 0.035 8.394 8.380 0.016 0.031 0.462 64 S N 1.343 117.057 115.700 0.024 0.000 2.525 64 S HA -0.244 4.240 4.470 0.024 0.000 0.282 64 S C -0.562 174.062 174.600 0.040 0.000 1.324 64 S CA 1.587 59.804 58.200 0.029 0.000 1.025 64 S CB 0.513 63.731 63.200 0.030 0.000 0.820 64 S HN 0.031 8.354 8.310 0.021 0.000 0.514 65 S N 0.521 116.247 115.700 0.044 0.000 2.616 65 S HA 0.558 5.355 4.470 0.067 -0.287 0.277 65 S C 0.856 175.519 174.600 0.105 0.000 1.234 65 S CA -0.972 57.267 58.200 0.065 0.000 1.028 65 S CB 1.926 65.155 63.200 0.048 0.000 0.988 65 S HN -0.177 8.153 8.310 0.034 0.000 0.522 66 H N 6.154 125.229 119.070 0.008 0.000 2.268 66 H HA -0.488 4.074 4.556 0.011 0.000 0.288 66 H C 1.619 176.950 175.328 0.005 0.000 1.088 66 H CA 4.270 60.322 56.048 0.007 0.000 1.182 66 H CB 0.348 30.112 29.762 0.004 0.000 1.348 66 H HN -0.086 8.309 8.280 0.192 0.000 0.499 67 L N -1.545 119.612 121.223 -0.111 0.000 2.040 67 L HA -0.507 3.641 4.340 -0.319 0.000 0.228 67 L C 2.181 178.991 176.870 -0.101 0.000 1.092 67 L CA 3.719 58.453 54.840 -0.177 0.000 0.805 67 L CB -0.440 41.570 42.059 -0.082 0.000 0.905 67 L HN 0.093 8.326 8.230 0.005 0.000 0.443 68 E N -3.236 116.946 120.200 -0.031 0.000 2.097 68 E HA -0.354 3.987 4.350 -0.015 0.000 0.196 68 E C 2.851 179.451 176.600 0.001 0.000 1.000 68 E CA 2.979 59.374 56.400 -0.009 0.000 0.804 68 E CB -0.984 28.722 29.700 0.010 0.000 0.740 68 E HN -0.285 8.069 8.360 -0.011 0.000 0.454 69 V N -0.438 119.491 119.914 0.024 0.000 2.358 69 V HA -0.529 3.622 4.120 0.051 0.000 0.246 69 V C 1.781 177.892 176.094 0.028 0.000 1.047 69 V CA 3.627 65.960 62.300 0.056 0.000 1.035 69 V CB -0.343 31.558 31.823 0.130 0.000 0.658 69 V HN -0.074 8.032 8.190 0.038 0.107 0.452 70 V N 0.465 120.349 119.914 -0.049 0.000 2.219 70 V HA -0.592 3.499 4.120 -0.048 0.000 0.248 70 V C 2.034 178.106 176.094 -0.036 0.000 1.053 70 V CA 4.481 66.726 62.300 -0.092 0.000 1.009 70 V CB -0.901 30.769 31.823 -0.255 0.000 0.636 70 V HN 0.330 8.275 8.190 -0.104 0.182 0.445 71 K N -1.549 118.824 120.400 -0.044 0.000 2.089 71 K HA -0.375 3.937 4.320 -0.013 0.000 0.210 71 K C 2.671 179.279 176.600 0.014 0.000 1.048 71 K CA 2.952 59.230 56.287 -0.015 0.000 0.926 71 K CB -0.700 31.787 32.500 -0.021 0.000 0.714 71 K HN -0.522 7.684 8.250 -0.073 0.000 0.448 72 L N -1.201 120.033 121.223 0.018 0.000 2.042 72 L HA -0.291 4.067 4.340 0.030 0.000 0.210 72 L C 2.757 179.663 176.870 0.059 0.000 1.076 72 L CA 2.587 57.448 54.840 0.034 0.000 0.749 72 L CB -0.131 41.948 42.059 0.034 0.000 0.893 72 L HN -0.739 7.409 8.230 0.008 0.086 0.432 73 I N -3.609 117.002 120.570 0.068 0.000 2.614 73 I HA -0.303 3.919 4.170 0.086 0.000 0.258 73 I C 0.738 176.990 176.117 0.224 0.000 1.189 73 I CA 2.522 63.887 61.300 0.108 0.000 1.462 73 I CB -0.153 37.883 38.000 0.060 0.000 1.092 73 I HN -0.252 7.885 8.210 0.049 0.103 0.442 74 K N -2.521 117.962 120.400 0.139 0.000 2.504 74 K HA 0.039 4.462 4.320 0.173 0.000 0.199 74 K C -0.697 175.946 176.600 0.073 0.000 1.028 74 K CA -0.945 55.411 56.287 0.117 0.000 1.164 74 K CB -0.413 32.119 32.500 0.052 0.000 0.877 74 K HN -0.558 7.571 8.250 0.084 0.171 0.508 75 S N 0.721 116.470 115.700 0.082 0.000 2.594 75 S HA 0.100 4.579 4.470 0.014 0.000 0.322 75 S C -1.453 173.160 174.600 0.022 0.000 1.085 75 S CA -0.490 57.732 58.200 0.036 0.000 1.116 75 S CB 0.615 63.833 63.200 0.029 0.000 0.979 75 S HN -0.683 7.577 8.310 0.115 0.119 0.465 76 G N 3.036 111.816 108.800 -0.034 0.000 2.719 76 G HA2 -0.258 3.602 3.960 -0.165 0.000 0.686 76 G HA3 -0.258 3.603 3.960 -0.165 0.000 0.686 76 G C -0.709 174.102 174.900 -0.148 0.000 1.201 76 G CA -0.577 44.442 45.100 -0.135 0.000 0.768 76 G HN -0.409 7.861 8.290 -0.035 0.000 0.629 77 A N 1.520 124.158 122.820 -0.303 0.000 1.884 77 A HA -0.157 4.055 4.320 -0.180 0.000 0.219 77 A C -0.187 177.379 177.584 -0.029 0.000 1.197 77 A CA 1.964 53.862 52.037 -0.231 0.000 0.637 77 A CB 0.167 19.018 19.000 -0.249 0.000 0.827 77 A HN 0.268 8.191 8.150 -0.379 0.000 0.450 78 Y N -8.132 112.285 120.300 0.195 0.000 2.618 78 Y HA 0.858 5.855 4.550 0.540 -0.124 0.326 78 Y C -1.375 174.679 175.900 0.256 0.000 1.168 78 Y CA -3.193 55.089 58.100 0.304 0.000 1.269 78 Y CB 2.391 40.952 38.460 0.167 0.000 1.388 78 Y HN -0.752 6.855 8.280 -1.123 0.000 0.528 79 V N -0.500 119.656 119.914 0.404 0.000 2.653 79 V HA 0.241 4.660 4.120 0.219 -0.167 0.298 79 V C -1.592 174.550 176.094 0.079 0.000 1.097 79 V CA -1.531 60.873 62.300 0.175 0.000 0.908 79 V CB 3.159 34.974 31.823 -0.012 0.000 1.024 79 V HN -0.443 7.983 8.190 0.393 0.000 0.435 80 A N 9.624 132.498 122.820 0.089 0.000 2.410 80 A HA 0.228 4.683 4.320 -0.011 -0.142 0.292 80 A C -1.651 175.921 177.584 -0.020 0.000 1.232 80 A CA -0.808 51.240 52.037 0.017 0.000 0.893 80 A CB 0.042 19.058 19.000 0.028 0.000 1.131 80 A HN 0.320 8.808 8.150 0.138 -0.255 0.530 81 L N 5.486 126.668 121.223 -0.068 0.000 2.307 81 L HA 0.715 5.224 4.340 -0.052 -0.200 0.284 81 L C 0.142 176.967 176.870 -0.075 0.000 1.023 81 L CA -1.522 53.268 54.840 -0.084 0.000 0.810 81 L CB 2.567 44.530 42.059 -0.161 0.000 1.231 81 L HN 0.577 8.755 8.230 -0.088 0.000 0.423 82 T N 7.279 121.802 114.554 -0.051 0.000 2.910 82 T HA 0.458 4.989 4.350 -0.048 -0.211 0.323 82 T C -0.598 174.075 174.700 -0.045 0.000 1.091 82 T CA 0.263 62.337 62.100 -0.044 0.000 0.960 82 T CB -0.144 68.708 68.868 -0.027 0.000 1.024 82 T HN 0.066 8.282 8.240 -0.040 0.000 0.509 83 L N 6.807 127.997 121.223 -0.056 0.000 2.399 83 L HA 0.619 5.131 4.340 -0.047 -0.200 0.266 83 L C -1.513 175.334 176.870 -0.037 0.000 1.114 83 L CA -1.300 53.509 54.840 -0.052 0.000 0.804 83 L CB 1.340 43.358 42.059 -0.068 0.000 1.146 83 L HN 0.167 8.358 8.230 -0.064 0.000 0.451 84 L N 1.085 122.290 121.223 -0.030 0.000 2.356 84 L HA 0.364 4.818 4.340 -0.023 -0.128 0.277 84 L C -0.420 176.438 176.870 -0.021 0.000 0.996 84 L CA -1.051 53.775 54.840 -0.023 0.000 0.822 84 L CB 3.003 45.051 42.059 -0.017 0.000 1.256 84 L HN -0.486 7.727 8.230 -0.030 0.000 0.413 85 G N 4.920 113.709 108.800 -0.020 0.000 3.138 85 G HA2 -0.359 3.591 3.960 -0.016 0.000 0.685 85 G HA3 -0.359 3.592 3.960 -0.015 0.000 0.685 85 G C -2.115 172.773 174.900 -0.020 0.000 0.995 85 G CA -0.249 44.840 45.100 -0.018 0.000 0.849 85 G HN 0.081 8.359 8.290 -0.020 0.000 0.537 86 S N 1.043 116.732 115.700 -0.019 0.000 2.704 86 S HA 0.330 4.787 4.470 -0.023 0.000 0.305 86 S C -0.711 173.880 174.600 -0.015 0.000 1.107 86 S CA -1.103 57.085 58.200 -0.020 0.000 0.993 86 S CB 2.312 65.499 63.200 -0.022 0.000 1.110 86 S HN -0.197 8.102 8.310 -0.017 0.000 0.534 87 S N 0.847 116.539 115.700 -0.014 0.000 2.603 87 S HA 0.069 4.533 4.470 -0.009 0.000 0.268 87 S C -0.917 173.678 174.600 -0.009 0.000 1.317 87 S CA 0.041 58.235 58.200 -0.010 0.000 1.012 87 S CB 0.391 63.585 63.200 -0.009 0.000 0.926 87 S HN 0.089 8.390 8.310 -0.016 0.000 0.539 88 S N 2.434 118.129 115.700 -0.007 0.000 2.652 88 S HA 0.248 4.714 4.470 -0.007 0.000 0.273 88 S C -1.577 173.020 174.600 -0.005 0.000 1.172 88 S CA 0.175 58.371 58.200 -0.006 0.000 1.009 88 S CB 1.532 64.728 63.200 -0.007 0.000 1.094 88 S HN -0.008 8.298 8.310 -0.007 0.000 0.471 89 G N 3.253 112.051 108.800 -0.004 0.000 2.646 89 G HA2 0.294 4.252 3.960 -0.003 0.000 0.291 89 G HA3 0.294 4.253 3.960 -0.003 0.000 0.291 89 G C -2.333 172.565 174.900 -0.002 0.000 1.445 89 G CA -0.416 44.682 45.100 -0.003 0.000 0.814 89 G HN -0.208 8.080 8.290 -0.004 0.000 0.495 90 P HA 0.065 4.484 4.420 -0.002 0.000 0.226 90 P C -0.597 176.702 177.300 -0.001 0.000 1.153 90 P CA 0.236 63.336 63.100 -0.002 0.000 0.777 90 P CB 0.459 32.158 31.700 -0.001 0.000 0.794 91 S N 0.282 115.981 115.700 -0.001 0.000 2.578 91 S HA 0.107 4.577 4.470 0.000 0.000 0.283 91 S C 1.159 175.759 174.600 0.000 0.000 1.195 91 S CA -0.646 57.554 58.200 0.000 0.000 1.050 91 S CB 1.919 65.120 63.200 0.000 0.000 1.012 91 S HN -0.544 7.720 8.310 -0.001 0.045 0.511 92 S N 3.597 119.298 115.700 0.001 0.000 2.440 92 S HA -0.259 4.211 4.470 0.001 0.000 0.240 92 S C 0.782 175.383 174.600 0.002 0.000 1.014 92 S CA 1.168 59.369 58.200 0.001 0.000 0.980 92 S CB 0.038 63.239 63.200 0.002 0.000 0.775 92 S HN 0.275 8.586 8.310 0.001 0.000 0.499 93 G N 0.000 108.801 108.800 0.002 0.000 5.446 93 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 93 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 93 G CA 0.000 45.101 45.100 0.002 0.000 0.502 93 G HN 0.000 8.242 8.290 0.002 0.049 0.925