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 1pmr_21_A DATA FIRST_RESID 1 DATA SEQUENCE SSVDILVPDL PESVADATVA TWHKKPGDAV VRDEVLVEIE TDKVVLEVPA DATA SEQUENCE SADGILDAVL EDEGTTVTSR QILGRLREGN 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 4.476 4.470 0.011 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 S N 0.264 115.972 115.700 0.014 0.000 2.579 2 S HA 0.283 4.905 4.470 0.011 -0.146 0.272 2 S C -1.608 173.011 174.600 0.031 0.000 1.141 2 S CA -0.978 57.232 58.200 0.016 0.000 0.843 2 S CB 3.542 66.748 63.200 0.010 0.000 1.122 2 S HN -0.094 8.226 8.310 0.017 0.000 0.468 3 V N 3.278 123.217 119.914 0.042 0.000 2.157 3 V HA -0.100 4.059 4.120 0.066 0.000 0.241 3 V C -0.621 175.527 176.094 0.091 0.000 1.349 3 V CA -0.252 62.093 62.300 0.075 0.000 1.319 3 V CB -1.186 30.703 31.823 0.110 0.000 1.421 3 V HN 0.707 8.946 8.190 0.030 -0.031 0.501 4 D N 7.297 127.738 120.400 0.067 0.000 2.489 4 D HA -0.031 4.655 4.640 0.075 0.000 0.237 4 D C -1.073 175.274 176.300 0.078 0.000 1.212 4 D CA 1.210 55.251 54.000 0.068 0.000 1.058 4 D CB -0.483 40.343 40.800 0.044 0.000 1.098 4 D HN -0.166 8.209 8.370 0.052 0.026 0.509 5 I N 3.770 124.410 120.570 0.118 0.000 2.498 5 I HA 0.180 4.386 4.170 0.059 0.000 0.301 5 I C -2.048 174.111 176.117 0.070 0.000 0.984 5 I CA -1.175 60.181 61.300 0.092 0.000 1.204 5 I CB 2.539 40.612 38.000 0.121 0.000 1.362 5 I HN -0.050 8.238 8.210 0.163 0.019 0.471 6 L N 3.048 124.285 121.223 0.023 0.000 2.311 6 L HA 0.529 5.127 4.340 0.020 -0.247 0.245 6 L C -1.572 175.281 176.870 -0.028 0.000 1.181 6 L CA -1.825 53.020 54.840 0.007 0.000 1.167 6 L CB 2.378 44.445 42.059 0.014 0.000 1.646 6 L HN -0.010 8.227 8.230 0.011 0.000 0.491 7 V N -3.105 116.794 119.914 -0.026 0.000 2.361 7 V HA 0.462 4.552 4.120 -0.051 0.000 0.252 7 V C -1.765 174.315 176.094 -0.024 0.000 0.986 7 V CA -3.652 58.625 62.300 -0.038 0.000 1.033 7 V CB -0.196 31.599 31.823 -0.046 0.000 1.282 7 V HN -0.010 8.274 8.190 -0.013 -0.101 0.514 8 P HA 0.217 4.632 4.420 -0.009 0.000 0.226 8 P C -1.420 175.871 177.300 -0.014 0.000 1.783 8 P CA 0.225 63.318 63.100 -0.012 0.000 0.980 8 P CB -1.348 30.347 31.700 -0.007 0.000 1.967 9 D N -0.039 120.350 120.400 -0.017 0.000 2.454 9 D HA 0.080 4.711 4.640 -0.015 0.000 0.214 9 D C -0.700 175.592 176.300 -0.013 0.000 1.088 9 D CA 0.148 54.138 54.000 -0.017 0.000 0.855 9 D CB 1.425 42.212 40.800 -0.022 0.000 1.025 9 D HN -0.283 8.012 8.370 -0.018 0.063 0.502 10 L N 0.348 121.564 121.223 -0.012 0.000 3.362 10 L HA -0.324 4.011 4.340 -0.009 0.000 0.551 10 L C -2.000 174.865 176.870 -0.009 0.000 1.003 10 L CA -0.213 54.621 54.840 -0.009 0.000 1.186 10 L CB -0.643 41.411 42.059 -0.007 0.000 1.013 10 L HN -0.184 8.038 8.230 -0.013 0.000 0.600 11 P HA 0.201 4.615 4.420 -0.010 0.000 0.307 11 P C -0.498 176.797 177.300 -0.007 0.000 1.306 11 P CA -0.712 62.383 63.100 -0.009 0.000 0.742 11 P CB 0.891 32.585 31.700 -0.010 0.000 1.349 12 E N -2.427 117.769 120.200 -0.007 0.000 2.445 12 E HA 0.060 4.407 4.350 -0.005 0.000 0.189 12 E C -1.021 175.577 176.600 -0.005 0.000 1.069 12 E CA 0.785 57.182 56.400 -0.005 0.000 0.871 12 E CB -0.414 29.283 29.700 -0.005 0.000 0.991 12 E HN 0.122 8.477 8.360 -0.007 0.000 0.481 13 S N -2.399 113.298 115.700 -0.005 0.000 2.638 13 S HA 0.240 4.707 4.470 -0.004 0.000 0.274 13 S C -2.099 172.498 174.600 -0.005 0.000 1.157 13 S CA -0.726 57.471 58.200 -0.004 0.000 0.826 13 S CB 1.678 64.875 63.200 -0.004 0.000 1.139 13 S HN -0.772 7.430 8.310 -0.006 0.105 0.474 14 V N 1.867 121.779 119.914 -0.004 0.000 2.572 14 V HA 0.294 4.411 4.120 -0.004 0.000 0.274 14 V C -0.630 175.462 176.094 -0.003 0.000 1.075 14 V CA -0.758 61.540 62.300 -0.004 0.000 1.237 14 V CB 0.750 32.571 31.823 -0.003 0.000 1.517 14 V HN -0.022 8.166 8.190 -0.003 0.000 0.616 15 A N 2.991 125.809 122.820 -0.004 0.000 2.379 15 A HA 0.180 4.498 4.320 -0.002 0.000 0.236 15 A C -0.928 176.654 177.584 -0.003 0.000 1.272 15 A CA 0.312 52.347 52.037 -0.003 0.000 0.886 15 A CB 0.126 19.124 19.000 -0.003 0.000 0.962 15 A HN 0.031 8.179 8.150 -0.005 0.000 0.504 16 D N -3.946 116.452 120.400 -0.004 0.000 3.641 16 D HA -0.387 4.250 4.640 -0.004 0.000 0.235 16 D C -1.316 174.979 176.300 -0.007 0.000 1.648 16 D CA 0.815 54.812 54.000 -0.004 0.000 1.149 16 D CB -0.923 39.876 40.800 -0.002 0.000 0.742 16 D HN -0.527 7.746 8.370 -0.004 0.094 0.920 17 A N -2.005 120.810 122.820 -0.007 0.000 2.457 17 A HA 0.519 4.948 4.320 -0.011 -0.115 0.305 17 A C -1.730 175.848 177.584 -0.010 0.000 1.110 17 A CA 0.039 52.069 52.037 -0.012 0.000 0.616 17 A CB 3.515 22.504 19.000 -0.019 0.000 1.371 17 A HN 0.180 8.327 8.150 -0.005 0.000 0.525 18 T N -0.809 113.735 114.554 -0.016 0.000 3.041 18 T HA 0.330 4.787 4.350 -0.004 -0.110 0.321 18 T C -1.024 173.661 174.700 -0.025 0.000 1.184 18 T CA -0.412 61.681 62.100 -0.011 0.000 1.050 18 T CB 3.344 72.210 68.868 -0.005 0.000 1.159 18 T HN -0.169 8.158 8.240 -0.022 -0.100 0.469 19 V N 6.126 126.028 119.914 -0.020 0.000 2.266 19 V HA -0.157 3.901 4.120 -0.103 0.000 0.240 19 V C 0.114 176.186 176.094 -0.036 0.000 1.225 19 V CA -0.408 61.862 62.300 -0.050 0.000 1.237 19 V CB -2.292 29.531 31.823 0.000 0.000 1.343 19 V HN -0.016 8.174 8.190 0.000 0.000 0.496 20 A N 8.071 130.864 122.820 -0.045 0.000 1.859 20 A HA -0.199 4.193 4.320 -0.004 -0.075 0.218 20 A C 0.214 177.787 177.584 -0.018 0.000 1.209 20 A CA 2.690 54.716 52.037 -0.019 0.000 0.639 20 A CB 0.449 19.442 19.000 -0.010 0.000 0.835 20 A HN 0.058 8.156 8.150 -0.056 0.019 0.450 21 T N -3.207 111.305 114.554 -0.070 0.000 3.767 21 T HA 0.241 4.759 4.350 -0.003 -0.169 0.360 21 T C -0.858 173.618 174.700 -0.372 0.000 1.181 21 T CA -0.457 61.592 62.100 -0.085 0.000 1.110 21 T CB 1.627 70.490 68.868 -0.008 0.000 1.201 21 T HN -0.645 7.529 8.240 -0.109 0.000 0.474 22 W N 6.430 127.476 121.300 -0.422 0.000 1.624 22 W HA -0.247 4.042 4.660 -0.619 0.000 0.380 22 W C -0.307 175.617 176.519 -0.992 0.000 1.766 22 W CA 1.241 58.225 57.345 -0.602 0.000 1.952 22 W CB 0.715 30.029 29.460 -0.245 0.000 1.468 22 W HN 0.319 8.826 8.180 0.174 -0.222 0.784 23 H N -5.519 113.779 119.070 0.381 0.000 3.234 23 H HA -0.004 4.644 4.556 0.154 0.000 0.253 23 H C -1.496 173.946 175.328 0.190 0.000 1.171 23 H CA -0.490 55.677 56.048 0.200 0.000 0.990 23 H CB 0.747 30.581 29.762 0.119 0.000 2.344 23 H HN -0.002 8.522 8.280 0.406 0.000 0.713 24 K N 1.040 121.599 120.400 0.266 0.000 2.358 24 K HA 0.216 4.621 4.320 0.143 0.000 0.260 24 K C -0.419 176.191 176.600 0.015 0.000 0.956 24 K CA -1.953 54.415 56.287 0.135 0.000 0.834 24 K CB 0.026 32.593 32.500 0.112 0.000 1.102 24 K HN -0.462 7.966 8.250 0.298 0.000 0.431 25 K N 5.575 125.986 120.400 0.018 0.000 2.143 25 K HA -0.026 4.285 4.320 -0.015 0.000 0.239 25 K C -1.243 175.324 176.600 -0.056 0.000 1.048 25 K CA -0.994 55.285 56.287 -0.014 0.000 0.867 25 K CB -0.183 32.319 32.500 0.003 0.000 1.088 25 K HN -0.049 8.516 8.250 0.043 -0.289 0.510 26 P HA -0.125 4.232 4.420 -0.106 0.000 0.268 26 P C -0.413 176.854 177.300 -0.056 0.000 1.485 26 P CA 0.222 63.278 63.100 -0.073 0.000 1.102 26 P CB -1.110 30.555 31.700 -0.059 0.000 1.501 27 G N 5.436 114.198 108.800 -0.064 0.000 2.203 27 G HA2 -0.441 3.430 3.960 -0.049 0.000 0.231 27 G HA3 -0.441 3.496 3.960 -0.038 0.000 0.231 27 G C -0.532 174.353 174.900 -0.026 0.000 1.058 27 G CA -0.131 44.942 45.100 -0.044 0.000 0.781 27 G HN -0.142 8.087 8.290 -0.089 0.007 0.496 28 D N 1.826 122.214 120.400 -0.021 0.000 2.169 28 D HA -0.091 4.550 4.640 0.001 0.000 0.253 28 D C -0.577 175.726 176.300 0.004 0.000 1.257 28 D CA 0.546 54.546 54.000 -0.000 0.000 0.976 28 D CB 0.778 41.588 40.800 0.016 0.000 1.195 28 D HN -0.577 7.821 8.370 -0.034 -0.048 0.534 29 A N -2.201 120.628 122.820 0.015 0.000 3.044 29 A HA 0.143 4.694 4.320 0.014 -0.223 0.289 29 A C -1.089 176.508 177.584 0.022 0.000 1.236 29 A CA -0.529 51.517 52.037 0.015 0.000 0.871 29 A CB 1.067 20.072 19.000 0.009 0.000 1.424 29 A HN 0.210 8.372 8.150 0.020 0.000 0.564 30 V N 1.612 121.544 119.914 0.030 0.000 3.698 30 V HA 0.050 4.188 4.120 0.030 0.000 0.280 30 V C -1.035 175.074 176.094 0.026 0.000 0.995 30 V CA -1.067 61.253 62.300 0.033 0.000 1.000 30 V CB 2.061 33.912 31.823 0.046 0.000 1.248 30 V HN 0.076 8.200 8.190 0.034 0.086 0.429 31 V N 1.206 121.135 119.914 0.024 0.000 4.775 31 V HA 0.193 4.324 4.120 0.018 0.000 0.152 31 V C -0.852 175.254 176.094 0.020 0.000 1.073 31 V CA 1.153 63.464 62.300 0.019 0.000 1.342 31 V CB 1.320 33.152 31.823 0.015 0.000 1.910 31 V HN 0.069 8.275 8.190 0.026 0.000 0.522 32 R N 2.637 123.147 120.500 0.017 0.000 3.752 32 R HA 0.176 4.686 4.340 0.017 -0.159 0.291 32 R C -1.712 174.598 176.300 0.017 0.000 1.433 32 R CA -0.820 55.290 56.100 0.016 0.000 1.518 32 R CB -1.121 29.186 30.300 0.011 0.000 1.413 32 R HN 0.118 8.397 8.270 0.016 0.000 0.676 33 D N -2.207 118.207 120.400 0.023 0.000 3.405 33 D HA -0.107 4.547 4.640 0.024 0.000 0.116 33 D C -1.883 174.440 176.300 0.039 0.000 0.813 33 D CA 0.341 54.356 54.000 0.025 0.000 1.999 33 D CB 0.212 41.021 40.800 0.016 0.000 1.251 33 D HN -0.324 8.007 8.370 0.027 0.055 0.917 34 E N 1.430 121.662 120.200 0.054 0.000 3.188 34 E HA 0.144 4.540 4.350 0.076 0.000 0.262 34 E C -0.450 176.213 176.600 0.105 0.000 1.341 34 E CA -1.192 55.258 56.400 0.083 0.000 1.140 34 E CB 1.827 31.588 29.700 0.101 0.000 1.306 34 E HN -0.337 7.937 8.360 0.050 0.115 0.694 35 V N -1.469 118.547 119.914 0.171 0.000 3.388 35 V HA -0.234 4.014 4.120 0.212 0.000 0.301 35 V C -1.459 174.731 176.094 0.161 0.000 1.160 35 V CA 1.481 63.921 62.300 0.234 0.000 1.277 35 V CB 0.450 32.521 31.823 0.414 0.000 1.018 35 V HN 0.148 8.451 8.190 0.188 0.000 0.504 36 L N 3.781 125.125 121.223 0.202 0.000 2.574 36 L HA 0.279 4.805 4.340 -0.001 -0.187 0.258 36 L C -0.661 176.317 176.870 0.180 0.000 1.520 36 L CA -1.503 53.381 54.840 0.074 0.000 0.775 36 L CB -0.538 41.513 42.059 -0.013 0.000 1.028 36 L HN -0.282 8.184 8.230 0.393 0.000 0.516 37 V N 2.598 122.479 119.914 -0.055 0.000 3.531 37 V HA -0.372 3.486 4.120 -0.637 -0.120 0.289 37 V C -0.833 175.222 176.094 -0.066 0.000 1.253 37 V CA 1.061 63.137 62.300 -0.373 0.000 1.362 37 V CB 1.252 32.362 31.823 -1.189 0.000 1.054 37 V HN -0.272 7.778 8.190 -0.233 0.000 0.514 38 E N 1.853 121.989 120.200 -0.107 0.000 2.220 38 E HA 0.367 4.843 4.350 -0.025 -0.142 0.256 38 E C -1.052 175.492 176.600 -0.092 0.000 0.881 38 E CA -1.341 55.043 56.400 -0.026 0.000 0.766 38 E CB 1.846 31.597 29.700 0.085 0.000 1.187 38 E HN -0.522 7.668 8.360 -0.283 0.000 0.419 39 I N 5.042 125.555 120.570 -0.094 0.000 3.842 39 I HA 0.260 4.623 4.170 -0.087 -0.244 0.273 39 I C -1.005 175.086 176.117 -0.043 0.000 1.348 39 I CA -1.664 59.587 61.300 -0.080 0.000 0.948 39 I CB 3.172 41.118 38.000 -0.089 0.000 1.534 39 I HN -0.322 7.835 8.210 -0.089 0.000 0.656 40 E N -0.956 119.224 120.200 -0.033 0.000 2.292 40 E HA 0.211 4.550 4.350 -0.019 0.000 0.272 40 E C -1.426 175.163 176.600 -0.018 0.000 0.881 40 E CA -0.792 55.596 56.400 -0.020 0.000 0.754 40 E CB 3.159 32.851 29.700 -0.013 0.000 1.201 40 E HN -0.400 8.014 8.360 -0.035 -0.076 0.425 41 T N 2.042 116.587 114.554 -0.015 0.000 2.538 41 T HA 0.384 4.726 4.350 -0.012 0.000 0.216 41 T C -0.427 174.267 174.700 -0.009 0.000 0.763 41 T CA -1.310 60.782 62.100 -0.013 0.000 1.313 41 T CB 0.982 69.841 68.868 -0.015 0.000 1.592 41 T HN 0.024 8.256 8.240 -0.014 0.000 0.466 42 D N 2.561 122.956 120.400 -0.009 0.000 2.639 42 D HA -0.002 4.635 4.640 -0.006 0.000 0.233 42 D C -0.329 175.967 176.300 -0.007 0.000 1.161 42 D CA -0.232 53.764 54.000 -0.007 0.000 1.003 42 D CB -0.780 40.017 40.800 -0.006 0.000 1.034 42 D HN -0.187 8.177 8.370 -0.010 0.000 0.514 43 K N -0.308 120.088 120.400 -0.006 0.000 3.578 43 K HA -0.334 3.983 4.320 -0.005 0.000 0.268 43 K C -1.002 175.594 176.600 -0.008 0.000 0.986 43 K CA 1.097 57.380 56.287 -0.006 0.000 1.133 43 K CB -0.486 32.011 32.500 -0.005 0.000 1.317 43 K HN -0.011 8.195 8.250 -0.006 0.040 0.517 44 V N -0.055 119.853 119.914 -0.009 0.000 2.975 44 V HA 0.431 4.544 4.120 -0.011 0.000 0.318 44 V C -2.272 173.814 176.094 -0.014 0.000 1.077 44 V CA -1.342 60.951 62.300 -0.012 0.000 1.000 44 V CB 2.144 33.960 31.823 -0.012 0.000 1.066 44 V HN -0.491 7.575 8.190 -0.009 0.119 0.452 45 V N 4.218 124.122 119.914 -0.017 0.000 2.532 45 V HA 0.112 4.217 4.120 -0.024 0.000 0.294 45 V C -1.079 174.998 176.094 -0.028 0.000 1.036 45 V CA -1.725 60.562 62.300 -0.022 0.000 0.876 45 V CB 2.222 34.035 31.823 -0.017 0.000 1.012 45 V HN 0.048 8.228 8.190 -0.017 0.000 0.432 46 L N 6.971 128.173 121.223 -0.035 0.000 2.475 46 L HA 0.265 4.585 4.340 -0.034 0.000 0.253 46 L C -0.313 176.524 176.870 -0.054 0.000 1.198 46 L CA -0.779 54.036 54.840 -0.040 0.000 0.814 46 L CB -0.165 41.869 42.059 -0.041 0.000 1.134 46 L HN 0.606 8.814 8.230 -0.036 0.000 0.478 47 E N -2.142 118.024 120.200 -0.057 0.000 2.450 47 E HA 0.765 5.288 4.350 -0.077 -0.219 0.248 47 E C -0.998 175.542 176.600 -0.101 0.000 0.930 47 E CA -1.942 54.416 56.400 -0.071 0.000 0.854 47 E CB 3.010 32.682 29.700 -0.047 0.000 1.355 47 E HN 0.201 8.532 8.360 -0.048 0.000 0.402 48 V N 0.024 119.865 119.914 -0.122 0.000 2.670 48 V HA 0.394 4.457 4.120 -0.095 0.000 0.258 48 V C -3.056 172.995 176.094 -0.071 0.000 0.906 48 V CA -3.880 58.336 62.300 -0.139 0.000 0.887 48 V CB 1.978 33.623 31.823 -0.297 0.000 1.059 48 V HN -0.009 8.003 8.190 -0.099 0.118 0.484 49 P HA 0.518 5.240 4.420 0.025 -0.287 0.286 49 P C -0.991 176.326 177.300 0.029 0.000 1.321 49 P CA -1.628 61.478 63.100 0.009 0.000 0.790 49 P CB -0.367 31.333 31.700 -0.000 0.000 0.897 50 A N 5.764 128.620 122.820 0.060 0.000 2.445 50 A HA 0.206 4.560 4.320 0.057 0.000 0.270 50 A C -0.014 177.598 177.584 0.047 0.000 1.495 50 A CA -0.494 51.583 52.037 0.066 0.000 0.840 50 A CB 1.457 20.518 19.000 0.102 0.000 1.472 50 A HN -0.120 8.079 8.150 0.080 0.000 0.541 51 S N -3.917 111.809 115.700 0.044 0.000 2.960 51 S HA 0.069 4.556 4.470 0.029 0.000 0.256 51 S C -1.630 172.989 174.600 0.031 0.000 1.017 51 S CA -0.181 58.038 58.200 0.032 0.000 1.144 51 S CB 0.289 63.503 63.200 0.025 0.000 1.109 51 S HN 0.546 8.886 8.310 0.050 0.000 0.638 52 A N -1.338 121.504 122.820 0.038 0.000 2.485 52 A HA -0.064 4.306 4.320 0.030 -0.032 0.299 52 A C -1.971 175.634 177.584 0.034 0.000 0.947 52 A CA 0.023 52.079 52.037 0.032 0.000 0.595 52 A CB 0.823 19.837 19.000 0.023 0.000 1.397 52 A HN -0.802 7.377 8.150 0.048 0.000 0.462 53 D N -1.516 118.901 120.400 0.027 0.000 4.516 53 D HA -0.493 4.157 4.640 0.017 0.000 0.194 53 D C 1.561 177.879 176.300 0.028 0.000 0.740 53 D CA 3.634 57.648 54.000 0.023 0.000 1.703 53 D CB -0.494 40.319 40.800 0.021 0.000 1.032 53 D HN 0.075 8.459 8.370 0.023 0.000 0.438 54 G N -1.669 107.154 108.800 0.040 0.000 2.270 54 G HA2 -0.483 3.671 3.960 0.075 0.000 0.268 54 G HA3 -0.483 3.566 3.960 0.066 -0.050 0.268 54 G C -0.683 174.223 174.900 0.010 0.000 0.982 54 G CA 0.847 45.978 45.100 0.051 0.000 0.628 54 G HN 0.034 8.338 8.290 0.043 0.012 0.544 55 I N 0.487 121.056 120.570 -0.002 0.000 3.269 55 I HA -0.432 3.798 4.170 -0.021 -0.073 0.290 55 I C 0.285 176.368 176.117 -0.057 0.000 1.217 55 I CA 0.527 61.812 61.300 -0.024 0.000 1.384 55 I CB -1.327 36.662 38.000 -0.018 0.000 1.476 55 I HN -0.376 7.707 8.210 0.007 0.131 0.566 56 L N 7.462 128.630 121.223 -0.091 0.000 2.827 56 L HA -0.274 3.936 4.340 -0.218 0.000 0.280 56 L C -1.449 175.337 176.870 -0.142 0.000 1.122 56 L CA 1.406 56.141 54.840 -0.175 0.000 1.044 56 L CB -0.627 41.294 42.059 -0.231 0.000 1.402 56 L HN -0.150 8.128 8.230 -0.072 -0.092 0.467 57 D N 6.471 126.797 120.400 -0.123 0.000 2.463 57 D HA 0.066 4.656 4.640 -0.083 0.000 0.237 57 D C -0.577 175.663 176.300 -0.099 0.000 1.013 57 D CA 0.777 54.723 54.000 -0.090 0.000 0.910 57 D CB 1.981 42.746 40.800 -0.058 0.000 1.080 57 D HN -0.124 8.171 8.370 -0.124 0.000 0.498 58 A N 0.823 123.575 122.820 -0.113 0.000 2.702 58 A HA 0.337 4.600 4.320 -0.095 0.000 0.305 58 A C -2.249 175.256 177.584 -0.131 0.000 1.213 58 A CA -0.154 51.825 52.037 -0.098 0.000 0.745 58 A CB 1.301 20.270 19.000 -0.053 0.000 1.161 58 A HN -0.247 7.831 8.150 -0.120 0.000 0.445 59 V N 4.607 124.404 119.914 -0.196 0.000 2.299 59 V HA -0.001 3.991 4.120 -0.212 0.000 0.255 59 V C -0.246 175.800 176.094 -0.080 0.000 1.100 59 V CA -1.082 61.075 62.300 -0.239 0.000 0.938 59 V CB -0.937 30.584 31.823 -0.504 0.000 1.139 59 V HN 0.189 8.263 8.190 -0.194 0.000 0.490 60 L N 5.874 127.096 121.223 -0.003 0.000 2.622 60 L HA -0.185 4.155 4.340 0.000 0.000 0.233 60 L C 0.366 177.271 176.870 0.058 0.000 1.156 60 L CA 1.847 56.700 54.840 0.023 0.000 0.866 60 L CB -0.326 41.752 42.059 0.033 0.000 0.980 60 L HN -0.060 8.177 8.230 0.012 0.000 0.448 61 E N -2.660 117.608 120.200 0.113 0.000 4.129 61 E HA 0.133 4.543 4.350 0.099 0.000 0.222 61 E C -1.562 175.174 176.600 0.226 0.000 1.179 61 E CA -2.073 54.422 56.400 0.158 0.000 1.334 61 E CB 0.560 30.373 29.700 0.188 0.000 1.202 61 E HN -0.270 8.073 8.360 0.123 0.090 0.428 62 D N 3.278 123.739 120.400 0.102 0.000 2.658 62 D HA -0.299 4.332 4.640 -0.015 0.000 0.230 62 D C -0.754 175.650 176.300 0.173 0.000 1.118 62 D CA 1.400 55.443 54.000 0.072 0.000 0.848 62 D CB 0.516 41.311 40.800 -0.008 0.000 1.160 62 D HN -0.437 7.959 8.370 0.044 0.000 0.497 63 E N -0.479 119.910 120.200 0.316 0.000 3.131 63 E HA -0.504 4.049 4.350 0.187 -0.091 0.258 63 E C 0.246 176.905 176.600 0.097 0.000 0.901 63 E CA 1.169 57.698 56.400 0.215 0.000 0.964 63 E CB -0.786 29.030 29.700 0.194 0.000 0.903 63 E HN 0.064 8.706 8.360 0.470 0.000 0.537 64 G N 4.089 112.927 108.800 0.064 0.000 2.229 64 G HA2 -0.253 3.724 3.960 0.028 0.000 0.189 64 G HA3 -0.253 3.730 3.960 0.037 0.000 0.189 64 G C -0.412 174.509 174.900 0.034 0.000 1.000 64 G CA -0.072 45.051 45.100 0.039 0.000 0.663 64 G HN 0.389 8.627 8.290 0.059 0.087 0.493 65 T N 1.838 116.420 114.554 0.046 0.000 2.867 65 T HA 0.217 4.584 4.350 0.028 0.000 0.286 65 T C -0.518 174.198 174.700 0.028 0.000 1.022 65 T CA -1.499 60.623 62.100 0.037 0.000 0.933 65 T CB 1.170 70.068 68.868 0.049 0.000 1.280 65 T HN -0.645 7.579 8.240 0.065 0.056 0.566 66 T N 2.191 116.759 114.554 0.023 0.000 2.922 66 T HA 0.232 4.589 4.350 0.011 0.000 0.285 66 T C -0.706 174.004 174.700 0.016 0.000 1.005 66 T CA 0.423 62.532 62.100 0.015 0.000 1.061 66 T CB 1.275 70.151 68.868 0.012 0.000 1.007 66 T HN 0.079 8.334 8.240 0.025 0.000 0.502 67 V N 1.367 121.285 119.914 0.007 0.000 3.226 67 V HA 0.376 4.502 4.120 0.010 0.000 0.304 67 V C -2.828 173.265 176.094 -0.002 0.000 1.336 67 V CA -2.681 59.621 62.300 0.003 0.000 1.066 67 V CB 3.433 35.252 31.823 -0.007 0.000 1.087 67 V HN 0.035 8.227 8.190 0.003 0.000 0.451 68 T N -0.510 114.041 114.554 -0.004 0.000 2.606 68 T HA 0.301 4.647 4.350 -0.007 0.000 0.232 68 T C 0.414 175.108 174.700 -0.009 0.000 0.853 68 T CA -1.905 60.191 62.100 -0.005 0.000 1.301 68 T CB 1.428 70.295 68.868 -0.001 0.000 1.633 68 T HN 0.085 8.323 8.240 -0.003 0.000 0.448 69 S N 2.001 117.697 115.700 -0.007 0.000 2.213 69 S HA -0.125 4.338 4.470 -0.012 0.000 0.164 69 S C 0.504 175.100 174.600 -0.008 0.000 1.370 69 S CA 1.897 60.092 58.200 -0.008 0.000 2.315 69 S CB 0.341 63.537 63.200 -0.005 0.000 0.448 69 S HN 0.082 8.389 8.310 -0.004 0.000 0.350 70 R N 1.561 122.059 120.500 -0.004 0.000 3.206 70 R HA -0.186 4.060 4.340 -0.004 0.092 0.209 70 R C -1.234 175.068 176.300 0.004 0.000 1.632 70 R CA 0.590 56.689 56.100 -0.001 0.000 1.234 70 R CB -1.186 29.115 30.300 0.002 0.000 1.270 70 R HN 0.252 8.520 8.270 -0.003 0.000 0.665 71 Q N 1.742 121.544 119.800 0.003 0.000 2.456 71 Q HA 0.222 4.571 4.340 0.016 0.000 0.252 71 Q C -1.020 174.995 176.000 0.025 0.000 1.042 71 Q CA -1.906 53.905 55.803 0.013 0.000 0.766 71 Q CB 1.085 29.829 28.738 0.010 0.000 1.196 71 Q HN -0.013 8.291 8.270 -0.004 -0.036 0.504 72 I N 5.374 125.966 120.570 0.036 0.000 3.136 72 I HA -0.454 3.924 4.170 0.057 -0.173 0.298 72 I C -0.574 175.603 176.117 0.099 0.000 1.232 72 I CA 1.088 62.425 61.300 0.061 0.000 1.379 72 I CB -0.237 37.800 38.000 0.060 0.000 1.411 72 I HN 0.614 8.842 8.210 0.030 0.000 0.532 73 L N 8.406 129.706 121.223 0.128 0.000 2.191 73 L HA -0.143 4.570 4.340 0.172 -0.270 0.212 73 L C -0.761 176.338 176.870 0.380 0.000 1.103 73 L CA 0.758 55.741 54.840 0.238 0.000 0.769 73 L CB 1.093 43.242 42.059 0.150 0.000 0.908 73 L HN 0.281 8.473 8.230 0.088 0.090 0.438 74 G N -6.745 102.244 108.800 0.316 0.000 2.352 74 G HA2 -0.018 4.024 3.960 0.106 0.000 0.303 74 G HA3 -0.018 4.061 3.960 0.137 -0.037 0.303 74 G C -3.063 171.921 174.900 0.140 0.000 1.593 74 G CA -0.269 44.939 45.100 0.179 0.000 0.963 74 G HN -0.841 7.585 8.290 0.268 0.025 0.685 75 R N -0.544 119.984 120.500 0.047 0.000 2.407 75 R HA 0.753 5.345 4.340 0.074 -0.207 0.303 75 R C -1.442 174.846 176.300 -0.020 0.000 0.981 75 R CA -1.819 54.302 56.100 0.035 0.000 0.905 75 R CB 1.726 32.041 30.300 0.025 0.000 1.099 75 R HN 0.027 8.309 8.270 0.020 0.000 0.459 76 L N 1.826 123.043 121.223 -0.010 0.000 2.956 76 L HA 0.110 4.551 4.340 -0.085 -0.151 0.188 76 L C -0.519 176.339 176.870 -0.021 0.000 1.348 76 L CA -0.289 54.522 54.840 -0.048 0.000 2.334 76 L CB 1.359 43.386 42.059 -0.054 0.000 2.247 76 L HN 0.220 8.446 8.230 0.031 0.023 1.007 77 R N -4.855 115.642 120.500 -0.005 0.000 2.836 77 R HA 0.298 4.772 4.340 -0.002 -0.135 0.269 77 R C -1.924 174.384 176.300 0.013 0.000 1.010 77 R CA -1.557 54.543 56.100 0.000 0.000 0.930 77 R CB 3.918 34.214 30.300 -0.006 0.000 1.218 77 R HN -0.284 7.988 8.270 0.003 0.000 0.473 78 E N -0.731 119.476 120.200 0.011 0.000 2.356 78 E HA 0.290 4.652 4.350 0.021 0.000 0.275 78 E C -0.220 176.387 176.600 0.012 0.000 0.904 78 E CA -2.119 54.291 56.400 0.016 0.000 0.757 78 E CB 3.484 33.194 29.700 0.017 0.000 1.232 78 E HN -0.342 7.934 8.360 0.007 0.088 0.442 79 G N 3.561 112.368 108.800 0.013 0.000 2.941 79 G HA2 -0.318 3.703 3.960 0.009 0.000 0.206 79 G HA3 -0.318 3.648 3.960 0.011 0.000 0.206 79 G C -0.604 174.301 174.900 0.008 0.000 1.403 79 G CA 1.617 46.723 45.100 0.010 0.000 0.805 79 G HN 0.254 8.475 8.290 0.016 0.079 0.689 80 N N 0.000 118.705 118.700 0.008 0.000 1.763 80 N HA 0.000 4.743 4.740 0.006 0.000 0.220 80 N CA 0.000 53.054 53.050 0.007 0.000 0.885 80 N CB 0.000 38.490 38.487 0.006 0.000 1.341 80 N HN 0.000 8.385 8.380 0.009 0.000 0.667