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 2l3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSDTAERVK KIVVEHLGVD ADKVTEGASF IDDLGADSLD TVELVMAFEE DATA SEQUENCE EFGVEIPDDA AETILTVGDA VKFIDKASA 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 4.004 4.470 -0.777 0.000 0.327 1 S C 0.000 174.439 174.600 -0.268 0.000 1.055 1 S CA 0.000 57.901 58.200 -0.499 0.000 1.107 1 S CB 0.000 63.025 63.200 -0.292 0.000 0.593 2 M N 1.886 121.345 119.600 -0.237 0.000 2.622 2 M HA 0.177 4.599 4.480 -0.096 0.000 0.276 2 M C 0.065 176.327 176.300 -0.063 0.000 1.265 2 M CA -0.604 54.630 55.300 -0.111 0.000 0.850 2 M CB 3.354 35.911 32.600 -0.071 0.000 1.720 2 M HN -0.319 7.780 8.290 -0.320 0.000 0.465 3 S N 1.642 117.324 115.700 -0.029 0.000 2.442 3 S HA -0.306 4.168 4.470 0.006 0.000 0.236 3 S C 0.603 175.215 174.600 0.020 0.000 1.007 3 S CA 2.204 60.404 58.200 0.000 0.000 0.965 3 S CB -0.018 63.183 63.200 0.002 0.000 0.773 3 S HN 0.541 8.833 8.310 -0.031 0.000 0.504 4 D N 0.573 120.982 120.400 0.014 0.000 2.221 4 D HA -0.206 4.451 4.640 0.028 0.000 0.204 4 D C 1.761 178.098 176.300 0.061 0.000 0.982 4 D CA 2.761 56.779 54.000 0.030 0.000 0.857 4 D CB -0.693 40.120 40.800 0.021 0.000 0.934 4 D HN 0.218 8.549 8.370 -0.002 0.038 0.475 5 T N -2.085 112.519 114.554 0.083 0.000 2.607 5 T HA -0.429 4.036 4.350 0.192 0.000 0.267 5 T C 1.605 176.399 174.700 0.157 0.000 1.049 5 T CA 3.561 65.763 62.100 0.169 0.000 1.162 5 T CB -0.242 68.781 68.868 0.258 0.000 0.863 5 T HN -0.311 7.806 8.240 0.047 0.151 0.424 6 A N -0.222 122.676 122.820 0.129 0.000 2.076 6 A HA -0.234 4.172 4.320 0.143 0.000 0.220 6 A C 2.155 179.791 177.584 0.087 0.000 1.160 6 A CA 2.807 54.912 52.037 0.114 0.000 0.653 6 A CB -0.891 18.160 19.000 0.085 0.000 0.801 6 A HN -0.235 7.982 8.150 0.112 0.000 0.455 7 E N -3.668 116.573 120.200 0.069 0.000 2.299 7 E HA -0.129 4.248 4.350 0.045 0.000 0.193 7 E C 2.009 178.636 176.600 0.045 0.000 0.998 7 E CA 2.013 58.442 56.400 0.049 0.000 0.851 7 E CB -0.432 29.289 29.700 0.036 0.000 0.795 7 E HN -0.625 7.608 8.360 0.071 0.169 0.492 8 R N -0.707 119.828 120.500 0.057 0.000 2.127 8 R HA -0.066 4.287 4.340 0.022 0.000 0.217 8 R C 2.174 178.486 176.300 0.019 0.000 1.074 8 R CA 2.002 58.125 56.100 0.038 0.000 0.991 8 R CB -0.091 30.241 30.300 0.053 0.000 0.895 8 R HN -0.305 7.845 8.270 0.078 0.166 0.450 9 V N -3.548 116.403 119.914 0.062 0.000 2.719 9 V HA -0.117 3.964 4.120 -0.064 0.000 0.252 9 V C 0.740 176.883 176.094 0.082 0.000 1.065 9 V CA 2.665 65.008 62.300 0.073 0.000 1.086 9 V CB -0.208 31.784 31.823 0.281 0.000 0.700 9 V HN -0.308 7.942 8.190 0.100 0.000 0.467 10 K N -2.608 117.835 120.400 0.071 0.000 2.366 10 K HA -0.196 4.164 4.320 0.066 0.000 0.198 10 K C 1.482 178.091 176.600 0.015 0.000 1.044 10 K CA 2.612 58.930 56.287 0.051 0.000 0.973 10 K CB -0.755 31.774 32.500 0.048 0.000 0.767 10 K HN -0.866 7.401 8.250 0.072 0.026 0.475 11 K N -1.658 118.742 120.400 0.000 0.000 2.280 11 K HA -0.203 4.114 4.320 -0.004 0.000 0.202 11 K C 0.964 177.539 176.600 -0.043 0.000 1.047 11 K CA 2.403 58.681 56.287 -0.015 0.000 0.942 11 K CB -0.691 31.799 32.500 -0.016 0.000 0.739 11 K HN -0.196 7.900 8.250 0.007 0.158 0.457 12 I N -2.843 117.680 120.570 -0.078 0.000 2.270 12 I HA -0.254 3.832 4.170 -0.140 0.000 0.239 12 I C 1.640 177.634 176.117 -0.205 0.000 1.080 12 I CA 2.764 63.968 61.300 -0.160 0.000 1.383 12 I CB 0.596 38.462 38.000 -0.224 0.000 1.097 12 I HN -0.927 7.205 8.210 -0.062 0.041 0.420 13 V N 2.038 121.872 119.914 -0.132 0.000 2.324 13 V HA -0.357 3.672 4.120 -0.151 0.000 0.250 13 V C 1.526 177.621 176.094 0.002 0.000 1.060 13 V CA 3.409 65.666 62.300 -0.072 0.000 1.042 13 V CB -0.324 31.510 31.823 0.017 0.000 0.650 13 V HN -0.548 7.600 8.190 -0.070 0.000 0.450 14 V N -6.101 113.816 119.914 0.004 0.000 2.688 14 V HA -0.282 3.859 4.120 0.035 0.000 0.256 14 V C 2.141 178.258 176.094 0.038 0.000 1.084 14 V CA 3.508 65.822 62.300 0.024 0.000 1.103 14 V CB -1.247 30.586 31.823 0.017 0.000 0.688 14 V HN -0.241 7.938 8.190 -0.007 0.006 0.480 15 E N -0.250 119.968 120.200 0.030 0.000 2.318 15 E HA -0.054 4.330 4.350 0.056 0.000 0.193 15 E C 0.823 177.522 176.600 0.164 0.000 0.998 15 E CA 1.039 57.479 56.400 0.067 0.000 0.859 15 E CB 0.072 29.798 29.700 0.043 0.000 0.812 15 E HN -0.008 8.158 8.360 -0.012 0.186 0.492 16 H N -1.572 117.510 119.070 0.019 0.000 2.281 16 H HA -0.171 4.395 4.556 0.016 0.000 0.310 16 H C 1.114 176.452 175.328 0.017 0.000 1.052 16 H CA 1.629 57.689 56.048 0.019 0.000 1.331 16 H CB 1.133 30.911 29.762 0.027 0.000 1.419 16 H HN -0.482 7.721 8.280 0.142 0.162 0.518 17 L N -2.792 118.533 121.223 0.170 0.000 2.575 17 L HA 0.112 4.490 4.340 0.062 0.000 0.228 17 L C -0.159 176.749 176.870 0.063 0.000 1.075 17 L CA -0.038 54.853 54.840 0.085 0.000 0.867 17 L CB 1.981 44.083 42.059 0.072 0.000 1.097 17 L HN -0.423 7.931 8.230 0.206 0.000 0.485 18 G N 1.816 110.657 108.800 0.067 0.000 2.452 18 G HA2 -0.371 3.692 3.960 0.043 0.000 0.275 18 G HA3 -0.371 3.613 3.960 0.040 0.000 0.275 18 G C -1.042 173.879 174.900 0.036 0.000 1.131 18 G CA 0.139 45.266 45.100 0.045 0.000 1.031 18 G HN -0.482 7.860 8.290 0.087 0.000 0.511 19 V N -2.875 117.062 119.914 0.038 0.000 3.284 19 V HA 0.536 4.672 4.120 0.026 0.000 0.309 19 V C 0.115 176.225 176.094 0.027 0.000 1.190 19 V CA -3.635 58.683 62.300 0.030 0.000 1.038 19 V CB 1.458 33.300 31.823 0.032 0.000 1.198 19 V HN -0.576 7.641 8.190 0.044 0.000 0.465 20 D N 0.050 120.464 120.400 0.023 0.000 2.228 20 D HA -0.069 4.584 4.640 0.020 0.000 0.259 20 D C 0.203 176.518 176.300 0.024 0.000 1.249 20 D CA -0.001 54.011 54.000 0.021 0.000 0.997 20 D CB 0.262 41.072 40.800 0.017 0.000 1.151 20 D HN -0.036 8.346 8.370 0.021 0.000 0.536 21 A N -4.552 118.282 122.820 0.024 0.000 2.327 21 A HA -0.091 4.251 4.320 0.036 0.000 0.228 21 A C -0.049 177.549 177.584 0.024 0.000 1.275 21 A CA 0.709 52.763 52.037 0.029 0.000 0.875 21 A CB -0.683 18.336 19.000 0.031 0.000 0.925 21 A HN 0.251 8.413 8.150 0.021 0.000 0.493 22 D N -1.235 119.176 120.400 0.017 0.000 2.352 22 D HA -0.126 4.517 4.640 0.005 0.000 0.232 22 D C 0.686 176.988 176.300 0.003 0.000 1.055 22 D CA 1.042 55.047 54.000 0.008 0.000 0.891 22 D CB 0.052 40.855 40.800 0.006 0.000 0.897 22 D HN -0.427 8.184 8.370 0.019 -0.230 0.529 23 K N -2.717 117.691 120.400 0.014 0.000 2.360 23 K HA -0.224 4.101 4.320 0.009 0.000 0.201 23 K C 0.112 176.693 176.600 -0.032 0.000 1.046 23 K CA 1.303 57.597 56.287 0.011 0.000 0.945 23 K CB -0.451 32.078 32.500 0.049 0.000 0.750 23 K HN -0.222 7.932 8.250 0.025 0.111 0.464 24 V N 1.135 121.029 119.914 -0.033 0.000 2.439 24 V HA 0.115 4.147 4.120 -0.147 0.000 0.282 24 V C -1.436 174.614 176.094 -0.072 0.000 1.039 24 V CA -0.731 61.522 62.300 -0.077 0.000 0.913 24 V CB 0.765 32.564 31.823 -0.040 0.000 0.983 24 V HN -0.821 7.304 8.190 -0.007 0.061 0.460 25 T N 7.383 121.875 114.554 -0.104 0.000 2.821 25 T HA 0.315 4.629 4.350 -0.060 0.000 0.306 25 T C 0.289 174.931 174.700 -0.097 0.000 1.313 25 T CA -0.879 61.172 62.100 -0.081 0.000 1.012 25 T CB 2.445 71.272 68.868 -0.068 0.000 1.298 25 T HN -0.023 8.127 8.240 -0.151 0.000 0.502 26 E N -0.390 119.765 120.200 -0.075 0.000 2.511 26 E HA -0.049 4.245 4.350 -0.092 0.000 0.196 26 E C 0.486 177.036 176.600 -0.082 0.000 1.066 26 E CA 1.144 57.497 56.400 -0.078 0.000 0.871 26 E CB 0.030 29.695 29.700 -0.057 0.000 0.863 26 E HN 0.291 8.616 8.360 -0.060 0.000 0.520 27 G N -2.518 106.234 108.800 -0.080 0.000 3.979 27 G HA2 0.152 4.066 3.960 -0.076 0.000 0.287 27 G HA3 0.152 4.077 3.960 -0.059 0.000 0.287 27 G C -1.855 172.995 174.900 -0.084 0.000 1.011 27 G CA -0.517 44.539 45.100 -0.074 0.000 0.818 27 G HN -0.244 7.920 8.290 -0.079 0.079 0.470 28 A N 0.599 123.351 122.820 -0.113 0.000 2.454 28 A HA 0.499 4.758 4.320 -0.101 0.000 0.302 28 A C -2.111 175.346 177.584 -0.211 0.000 1.079 28 A CA -0.727 51.233 52.037 -0.130 0.000 0.731 28 A CB 2.116 21.049 19.000 -0.112 0.000 1.299 28 A HN -0.799 7.275 8.150 -0.126 0.000 0.413 29 S N -1.086 114.487 115.700 -0.213 0.000 2.579 29 S HA 0.283 4.434 4.470 -0.532 0.000 0.272 29 S C -0.098 174.364 174.600 -0.230 0.000 1.141 29 S CA -1.152 56.856 58.200 -0.319 0.000 0.843 29 S CB 3.356 66.435 63.200 -0.202 0.000 1.122 29 S HN -0.109 8.116 8.310 -0.141 0.000 0.468 30 F N 2.427 122.355 119.950 -0.037 0.000 2.192 30 F HA -0.258 4.257 4.527 -0.020 0.000 0.301 30 F C 2.168 177.963 175.800 -0.008 0.000 1.079 30 F CA 2.926 60.912 58.000 -0.024 0.000 1.303 30 F CB -0.573 38.408 39.000 -0.032 0.000 1.024 30 F HN 0.464 8.316 8.300 -0.747 0.000 0.494 31 I N -2.911 117.741 120.570 0.136 0.000 2.567 31 I HA -0.323 3.905 4.170 0.098 0.000 0.257 31 I C 0.919 177.070 176.117 0.056 0.000 1.184 31 I CA 1.974 63.323 61.300 0.081 0.000 1.451 31 I CB -0.404 37.619 38.000 0.039 0.000 1.089 31 I HN -0.235 8.012 8.210 0.096 0.021 0.441 32 D N -1.402 119.021 120.400 0.039 0.000 3.105 32 D HA -0.026 4.632 4.640 0.031 0.000 0.291 32 D C 1.578 177.909 176.300 0.052 0.000 1.218 32 D CA 2.213 56.230 54.000 0.027 0.000 1.029 32 D CB 1.195 41.992 40.800 -0.006 0.000 1.207 32 D HN -0.211 7.987 8.370 0.024 0.186 0.437 33 D N -0.305 120.120 120.400 0.043 0.000 2.104 33 D HA -0.243 4.435 4.640 0.064 0.000 0.194 33 D C 2.249 178.647 176.300 0.163 0.000 0.994 33 D CA 2.677 56.721 54.000 0.075 0.000 0.830 33 D CB 0.422 41.242 40.800 0.033 0.000 0.959 33 D HN 0.137 8.508 8.370 0.002 0.000 0.452 34 L N -3.621 117.720 121.223 0.196 0.000 2.446 34 L HA 0.004 4.524 4.340 0.300 0.000 0.219 34 L C 0.617 177.639 176.870 0.255 0.000 1.116 34 L CA -0.352 54.636 54.840 0.247 0.000 0.844 34 L CB 0.716 42.894 42.059 0.198 0.000 0.970 34 L HN -0.901 7.338 8.230 0.186 0.103 0.457 35 G N -0.891 108.005 108.800 0.160 0.000 2.363 35 G HA2 -0.347 3.843 3.960 0.080 0.000 0.286 35 G HA3 -0.347 3.669 3.960 0.093 0.000 0.286 35 G C -1.271 173.689 174.900 0.100 0.000 0.975 35 G CA 0.768 45.932 45.100 0.107 0.000 1.309 35 G HN -0.532 7.697 8.290 0.142 0.147 0.491 36 A N 0.642 123.517 122.820 0.093 0.000 2.410 36 A HA 0.266 4.623 4.320 0.061 0.000 0.289 36 A C -2.374 175.241 177.584 0.052 0.000 1.200 36 A CA -0.687 51.391 52.037 0.069 0.000 0.751 36 A CB 1.927 20.964 19.000 0.062 0.000 1.161 36 A HN -0.901 7.310 8.150 0.102 0.000 0.459 37 D N 0.693 121.117 120.400 0.039 0.000 2.498 37 D HA 0.120 4.942 4.640 0.033 -0.162 0.223 37 D C 1.289 177.603 176.300 0.023 0.000 1.125 37 D CA 0.040 54.058 54.000 0.030 0.000 0.835 37 D CB 0.524 41.339 40.800 0.025 0.000 1.086 37 D HN 0.236 8.628 8.370 0.037 0.000 0.510 38 S N 0.993 116.706 115.700 0.022 0.000 2.387 38 S HA -0.258 4.221 4.470 0.015 0.000 0.230 38 S C 0.935 175.544 174.600 0.016 0.000 1.035 38 S CA 2.502 60.713 58.200 0.017 0.000 1.014 38 S CB -0.136 63.074 63.200 0.017 0.000 0.836 38 S HN 0.170 8.495 8.310 0.026 0.000 0.466 39 L N -2.023 119.210 121.223 0.017 0.000 2.379 39 L HA -0.035 4.313 4.340 0.014 0.000 0.190 39 L C 0.421 177.303 176.870 0.019 0.000 1.111 39 L CA 1.704 56.553 54.840 0.015 0.000 0.820 39 L CB 0.547 42.612 42.059 0.010 0.000 1.046 39 L HN -0.208 8.020 8.230 0.019 0.013 0.485 40 D N -5.886 114.528 120.400 0.023 0.000 2.203 40 D HA 0.046 4.702 4.640 0.028 0.000 0.086 40 D C 0.204 176.527 176.300 0.039 0.000 1.493 40 D CA 1.416 55.434 54.000 0.030 0.000 1.159 40 D CB 0.986 41.806 40.800 0.034 0.000 2.735 40 D HN -0.284 8.099 8.370 0.022 0.000 0.214 41 T N -1.215 113.367 114.554 0.046 0.000 3.176 41 T HA 0.211 4.670 4.350 0.084 -0.058 0.259 41 T C -0.355 174.391 174.700 0.077 0.000 0.978 41 T CA 1.107 63.257 62.100 0.084 0.000 1.050 41 T CB 2.258 71.205 68.868 0.131 0.000 1.136 41 T HN -0.248 8.011 8.240 0.033 0.000 0.465 42 V N -3.712 116.196 119.914 -0.010 0.000 4.290 42 V HA 0.146 4.247 4.120 -0.032 0.000 0.159 42 V C -1.323 174.712 176.094 -0.097 0.000 1.350 42 V CA 1.824 64.067 62.300 -0.095 0.000 1.154 42 V CB 1.511 33.122 31.823 -0.353 0.000 1.236 42 V HN -0.512 7.668 8.190 -0.016 0.000 0.608 43 E N -2.995 117.136 120.200 -0.115 0.000 1.603 43 E HA 0.040 4.366 4.350 -0.040 0.000 0.238 43 E C 0.401 176.965 176.600 -0.061 0.000 1.062 43 E CA 1.308 57.663 56.400 -0.074 0.000 1.490 43 E CB -0.291 29.361 29.700 -0.080 0.000 4.197 43 E HN -0.172 8.100 8.360 -0.146 0.000 0.849 44 L N -0.813 120.349 121.223 -0.101 0.000 2.599 44 L HA 0.270 4.601 4.340 -0.015 0.000 0.230 44 L C 0.756 177.633 176.870 0.011 0.000 1.141 44 L CA 1.786 56.599 54.840 -0.046 0.000 0.877 44 L CB -0.812 41.209 42.059 -0.062 0.000 1.009 44 L HN -0.329 7.794 8.230 -0.177 0.000 0.447 45 V N 1.243 121.151 119.914 -0.010 0.000 2.324 45 V HA -0.374 3.780 4.120 0.056 0.000 0.250 45 V C 0.542 176.748 176.094 0.185 0.000 1.060 45 V CA 3.386 65.724 62.300 0.063 0.000 1.042 45 V CB -0.042 31.809 31.823 0.047 0.000 0.650 45 V HN -0.142 7.922 8.190 -0.060 0.090 0.450 46 M N -5.847 113.832 119.600 0.133 0.000 2.334 46 M HA -0.144 4.468 4.480 0.219 0.000 0.266 46 M C 1.567 177.927 176.300 0.101 0.000 1.082 46 M CA 2.620 58.007 55.300 0.144 0.000 1.141 46 M CB -0.354 32.288 32.600 0.070 0.000 1.380 46 M HN -0.716 7.610 8.290 0.073 0.007 0.440 47 A N 0.364 123.228 122.820 0.072 0.000 2.067 47 A HA -0.218 4.096 4.320 -0.011 0.000 0.219 47 A C 1.204 178.799 177.584 0.018 0.000 1.158 47 A CA 2.254 54.307 52.037 0.026 0.000 0.661 47 A CB -0.837 18.177 19.000 0.025 0.000 0.801 47 A HN -0.004 8.094 8.150 0.070 0.093 0.452 48 F N -0.918 119.000 119.950 -0.053 0.000 2.192 48 F HA -0.433 4.065 4.527 -0.047 0.000 0.301 48 F C 0.838 176.570 175.800 -0.112 0.000 1.079 48 F CA 2.351 60.281 58.000 -0.116 0.000 1.303 48 F CB -0.435 38.428 39.000 -0.227 0.000 1.024 48 F HN -0.236 8.187 8.300 0.278 0.045 0.494 49 E N -1.709 117.831 120.200 -1.100 0.000 2.153 49 E HA -0.481 2.889 4.350 -1.633 0.000 0.194 49 E C 1.928 178.253 176.600 -0.460 0.000 0.988 49 E CA 2.886 58.661 56.400 -1.041 0.000 0.811 49 E CB -0.888 28.461 29.700 -0.585 0.000 0.746 49 E HN -0.311 7.684 8.360 -0.571 0.023 0.466 50 E N -0.022 120.027 120.200 -0.252 0.000 2.042 50 E HA -0.199 4.077 4.350 -0.123 0.000 0.189 50 E C 2.052 178.624 176.600 -0.047 0.000 0.974 50 E CA 2.171 58.500 56.400 -0.118 0.000 0.806 50 E CB 0.051 29.710 29.700 -0.069 0.000 0.769 50 E HN -0.168 7.916 8.360 -0.230 0.138 0.451 51 E N -0.334 119.878 120.200 0.019 0.000 2.021 51 E HA -0.302 4.090 4.350 0.070 0.000 0.200 51 E C 2.559 179.265 176.600 0.177 0.000 1.015 51 E CA 2.682 59.157 56.400 0.124 0.000 0.824 51 E CB 0.021 29.863 29.700 0.236 0.000 0.762 51 E HN -0.420 7.939 8.360 -0.001 0.000 0.454 52 F N -2.341 117.563 119.950 -0.077 0.000 2.234 52 F HA -0.177 4.448 4.527 -0.003 -0.100 0.299 52 F C 0.592 176.324 175.800 -0.114 0.000 1.087 52 F CA 1.414 59.377 58.000 -0.062 0.000 1.340 52 F CB 0.557 39.537 39.000 -0.034 0.000 1.031 52 F HN -0.294 8.260 8.300 0.424 0.000 0.500 53 G N -0.245 108.555 108.800 -0.000 0.000 2.546 53 G HA2 -0.338 3.667 3.960 -0.084 0.000 0.285 53 G HA3 -0.338 3.599 3.960 -0.039 0.000 0.285 53 G C -1.323 173.528 174.900 -0.082 0.000 1.105 53 G CA -0.090 44.974 45.100 -0.059 0.000 1.189 53 G HN -0.501 7.655 8.290 -0.041 0.110 0.534 54 V N -1.590 118.222 119.914 -0.170 0.000 3.105 54 V HA 0.573 4.638 4.120 -0.093 0.000 0.311 54 V C -1.634 174.357 176.094 -0.171 0.000 1.287 54 V CA -2.753 59.450 62.300 -0.161 0.000 1.066 54 V CB 2.871 34.575 31.823 -0.198 0.000 1.105 54 V HN -0.004 8.037 8.190 -0.250 0.000 0.462 55 E N 0.649 120.776 120.200 -0.121 0.000 2.055 55 E HA 0.185 4.477 4.350 -0.096 0.000 0.274 55 E C -1.217 175.332 176.600 -0.084 0.000 0.949 55 E CA -0.567 55.779 56.400 -0.090 0.000 0.775 55 E CB -0.087 29.585 29.700 -0.046 0.000 1.097 55 E HN 0.111 8.414 8.360 -0.095 0.000 0.404 56 I N 4.633 125.142 120.570 -0.101 0.000 2.668 56 I HA 0.264 4.430 4.170 -0.007 0.000 0.276 56 I C -1.931 174.173 176.117 -0.023 0.000 1.139 56 I CA -3.569 57.700 61.300 -0.051 0.000 1.133 56 I CB -0.135 37.817 38.000 -0.081 0.000 1.327 56 I HN 0.236 8.373 8.210 -0.121 0.000 0.520 57 P HA 0.237 4.651 4.420 -0.009 0.000 0.282 57 P C -0.046 177.262 177.300 0.014 0.000 1.286 57 P CA -0.989 62.110 63.100 -0.000 0.000 0.777 57 P CB 1.311 33.013 31.700 0.003 0.000 1.184 58 D N -2.328 118.079 120.400 0.012 0.000 2.265 58 D HA -0.342 4.310 4.640 0.019 0.000 0.208 58 D C 1.776 178.091 176.300 0.024 0.000 0.977 58 D CA 3.726 57.736 54.000 0.017 0.000 0.871 58 D CB -0.272 40.535 40.800 0.012 0.000 0.925 58 D HN 0.257 8.631 8.370 0.006 0.000 0.485 59 D N -2.017 118.398 120.400 0.025 0.000 2.194 59 D HA -0.146 4.510 4.640 0.027 0.000 0.204 59 D C 0.528 176.853 176.300 0.043 0.000 0.964 59 D CA 2.051 56.069 54.000 0.029 0.000 0.846 59 D CB 0.100 40.915 40.800 0.025 0.000 0.962 59 D HN 0.025 8.359 8.370 0.020 0.049 0.490 60 A N -1.888 120.964 122.820 0.052 0.000 2.095 60 A HA 0.155 4.525 4.320 0.084 0.000 0.212 60 A C 1.379 179.025 177.584 0.102 0.000 1.162 60 A CA 1.768 53.855 52.037 0.082 0.000 0.753 60 A CB -0.094 18.959 19.000 0.089 0.000 0.840 60 A HN -0.418 7.639 8.150 0.042 0.117 0.468 61 A N -3.013 119.854 122.820 0.078 0.000 2.123 61 A HA -0.173 4.219 4.320 0.120 0.000 0.214 61 A C 0.945 178.569 177.584 0.066 0.000 1.152 61 A CA 2.015 54.101 52.037 0.082 0.000 0.728 61 A CB -0.331 18.703 19.000 0.055 0.000 0.814 61 A HN 0.271 8.361 8.150 0.056 0.094 0.464 62 E N -3.058 117.174 120.200 0.052 0.000 2.364 62 E HA 0.005 4.378 4.350 0.038 0.000 0.196 62 E C 1.114 177.737 176.600 0.040 0.000 0.990 62 E CA 1.104 57.528 56.400 0.040 0.000 0.886 62 E CB 0.290 30.009 29.700 0.030 0.000 0.866 62 E HN -0.233 8.115 8.360 0.051 0.042 0.493 63 T N -0.084 114.499 114.554 0.049 0.000 3.044 63 T HA -0.078 4.290 4.350 0.030 0.000 0.255 63 T C -0.238 174.489 174.700 0.044 0.000 1.073 63 T CA 2.006 64.132 62.100 0.043 0.000 1.125 63 T CB 0.629 69.525 68.868 0.047 0.000 0.908 63 T HN -0.477 7.798 8.240 0.058 0.000 0.480 64 I N 3.673 124.285 120.570 0.070 0.000 2.472 64 I HA -0.232 4.139 4.170 0.043 -0.176 0.305 64 I C -1.435 174.703 176.117 0.036 0.000 1.196 64 I CA 0.606 61.945 61.300 0.065 0.000 1.613 64 I CB -1.029 37.049 38.000 0.130 0.000 1.501 64 I HN -0.655 7.606 8.210 0.086 0.000 0.754 65 L N 0.067 121.296 121.223 0.009 0.000 2.470 65 L HA 0.331 4.679 4.340 0.013 0.000 0.301 65 L C -2.291 174.575 176.870 -0.007 0.000 1.276 65 L CA -0.744 54.102 54.840 0.009 0.000 0.644 65 L CB -0.359 41.714 42.059 0.024 0.000 0.965 65 L HN -0.093 8.392 8.230 -0.003 -0.257 0.516 66 T N -3.720 110.815 114.554 -0.032 0.000 2.977 66 T HA 0.209 4.539 4.350 -0.032 0.000 0.345 66 T C -0.944 173.712 174.700 -0.073 0.000 1.562 66 T CA -1.323 60.752 62.100 -0.041 0.000 1.090 66 T CB 2.152 71.003 68.868 -0.028 0.000 1.383 66 T HN -0.667 7.639 8.240 -0.049 -0.096 0.484 67 V N -1.898 117.971 119.914 -0.074 0.000 5.479 67 V HA -0.411 3.656 4.120 -0.088 0.000 0.289 67 V C -0.057 175.951 176.094 -0.143 0.000 0.595 67 V CA 0.567 62.809 62.300 -0.097 0.000 0.649 67 V CB -1.441 30.329 31.823 -0.088 0.000 0.390 67 V HN 0.431 8.587 8.190 -0.057 0.000 0.974 68 G N -2.244 106.465 108.800 -0.153 0.000 2.366 68 G HA2 -0.350 3.485 3.960 -0.208 0.000 0.299 68 G HA3 -0.350 3.464 3.960 -0.243 0.000 0.299 68 G C 0.464 175.199 174.900 -0.276 0.000 1.020 68 G CA 0.561 45.531 45.100 -0.217 0.000 1.026 68 G HN 0.112 8.330 8.290 -0.119 0.001 0.512 69 D N 0.360 120.620 120.400 -0.234 0.000 2.123 69 D HA -0.327 4.075 4.640 -0.397 0.000 0.196 69 D C 1.324 177.310 176.300 -0.523 0.000 0.992 69 D CA 3.208 57.013 54.000 -0.326 0.000 0.833 69 D CB -0.035 40.673 40.800 -0.153 0.000 0.954 69 D HN -0.371 7.828 8.370 -0.156 0.077 0.455 70 A N -1.306 121.339 122.820 -0.291 0.000 1.874 70 A HA -0.151 3.954 4.320 -0.358 0.000 0.214 70 A C 1.568 179.016 177.584 -0.228 0.000 1.189 70 A CA 2.924 54.816 52.037 -0.241 0.000 0.615 70 A CB -0.373 18.637 19.000 0.017 0.000 0.830 70 A HN -0.115 7.929 8.150 -0.162 0.009 0.443 71 V N -0.595 119.196 119.914 -0.205 0.000 2.469 71 V HA -0.509 3.559 4.120 -0.087 0.000 0.251 71 V C 2.001 177.935 176.094 -0.266 0.000 1.064 71 V CA 3.773 65.927 62.300 -0.242 0.000 1.066 71 V CB -0.690 30.867 31.823 -0.444 0.000 0.667 71 V HN -0.223 7.844 8.190 -0.206 0.000 0.461 72 K N 0.274 120.404 120.400 -0.450 0.000 2.113 72 K HA -0.350 3.788 4.320 -0.304 0.000 0.208 72 K C 2.452 178.819 176.600 -0.388 0.000 1.047 72 K CA 3.621 59.615 56.287 -0.489 0.000 0.928 72 K CB -0.296 31.773 32.500 -0.719 0.000 0.716 72 K HN 0.214 8.042 8.250 -0.504 0.120 0.446 73 F N -2.289 117.569 119.950 -0.153 0.000 2.219 73 F HA -0.151 4.431 4.527 0.092 0.000 0.294 73 F C 2.216 178.125 175.800 0.183 0.000 1.086 73 F CA 2.474 60.434 58.000 -0.066 0.000 1.330 73 F CB -0.185 38.513 39.000 -0.503 0.000 1.047 73 F HN -0.579 7.133 8.300 -0.777 0.122 0.495 74 I N -1.498 119.212 120.570 0.232 0.000 2.286 74 I HA -0.466 4.099 4.170 0.658 0.000 0.248 74 I C 1.031 177.300 176.117 0.254 0.000 1.115 74 I CA 2.054 63.567 61.300 0.356 0.000 1.392 74 I CB -1.190 36.961 38.000 0.252 0.000 1.065 74 I HN -0.689 7.481 8.210 0.050 0.071 0.418 75 D N -2.323 118.151 120.400 0.123 0.000 2.144 75 D HA -0.098 4.586 4.640 0.074 0.000 0.207 75 D C 2.957 179.315 176.300 0.096 0.000 0.970 75 D CA 2.616 56.658 54.000 0.070 0.000 0.853 75 D CB 0.745 41.538 40.800 -0.011 0.000 1.007 75 D HN 0.022 8.413 8.370 0.059 0.014 0.469 76 K N -2.432 118.035 120.400 0.111 0.000 2.281 76 K HA -0.232 4.135 4.320 0.079 0.000 0.203 76 K C 1.028 177.727 176.600 0.165 0.000 1.046 76 K CA 1.692 58.055 56.287 0.127 0.000 0.938 76 K CB -0.233 32.355 32.500 0.147 0.000 0.737 76 K HN -0.368 7.933 8.250 0.085 0.000 0.458 77 A N -4.024 118.940 122.820 0.240 0.000 2.500 77 A HA 0.127 4.504 4.320 0.094 0.000 0.267 77 A C -1.468 176.167 177.584 0.085 0.000 1.290 77 A CA -0.224 51.906 52.037 0.155 0.000 0.928 77 A CB 1.071 20.159 19.000 0.147 0.000 1.066 77 A HN -0.307 7.985 8.150 0.309 0.044 0.516 78 S N -0.987 114.772 115.700 0.099 0.000 2.532 78 S HA 0.185 4.684 4.470 0.048 0.000 0.299 78 S C -1.339 173.287 174.600 0.044 0.000 1.105 78 S CA -1.155 57.086 58.200 0.068 0.000 1.018 78 S CB 1.800 65.053 63.200 0.090 0.000 1.021 78 S HN -0.283 7.892 8.310 0.112 0.202 0.483 79 A N 0.000 122.837 122.820 0.029 0.000 2.254 79 A HA 0.000 4.332 4.320 0.020 0.000 0.244 79 A CA 0.000 52.049 52.037 0.021 0.000 0.836 79 A CB 0.000 19.008 19.000 0.013 0.000 0.831 79 A HN 0.000 8.165 8.150 0.025 0.000 0.486