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 2dn5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRE QVKELFNEKY GEALGLNRPV LVPYKLIRDS PDAVEVTGLP DATA SEQUENCE DDIPFRNPNT YDIHRLEKIL KAREHVRMVI INQSGPSSG 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N -0.062 115.633 115.700 -0.007 0.000 2.627 2 S HA 0.394 4.859 4.470 -0.008 0.000 0.283 2 S C -0.658 173.939 174.600 -0.005 0.000 1.127 2 S CA -0.611 57.585 58.200 -0.007 0.000 0.863 2 S CB 1.380 64.575 63.200 -0.008 0.000 1.121 2 S HN -0.300 8.006 8.310 -0.006 0.000 0.479 3 S N 1.414 117.111 115.700 -0.005 0.000 2.537 3 S HA 0.371 4.839 4.470 -0.003 0.000 0.301 3 S C -0.127 174.472 174.600 -0.002 0.000 1.092 3 S CA -0.315 57.883 58.200 -0.003 0.000 1.048 3 S CB 0.580 63.778 63.200 -0.003 0.000 1.053 3 S HN 0.169 8.475 8.310 -0.006 0.000 0.501 4 G N 4.232 113.032 108.800 -0.001 0.000 2.174 4 G HA2 -0.044 3.916 3.960 0.000 0.000 0.070 4 G HA3 -0.044 3.916 3.960 0.000 0.000 0.070 4 G C -1.198 173.703 174.900 0.002 0.000 1.120 4 G CA -0.220 44.881 45.100 0.001 0.000 1.194 4 G HN 0.229 8.518 8.290 -0.000 0.000 0.435 5 S N 0.902 116.604 115.700 0.004 0.000 2.461 5 S HA 0.138 4.611 4.470 0.005 0.000 0.245 5 S C -0.577 174.029 174.600 0.009 0.000 1.039 5 S CA 0.601 58.805 58.200 0.006 0.000 1.077 5 S CB 0.984 64.188 63.200 0.006 0.000 1.171 5 S HN 0.052 8.365 8.310 0.004 0.000 0.433 6 S N 7.895 123.601 115.700 0.010 0.000 2.519 6 S HA 0.024 4.503 4.470 0.015 0.000 0.320 6 S C 0.478 175.089 174.600 0.018 0.000 1.179 6 S CA 0.686 58.895 58.200 0.014 0.000 1.173 6 S CB 0.166 63.374 63.200 0.013 0.000 1.224 6 S HN 0.369 8.684 8.310 0.008 0.000 0.542 7 G N 3.446 112.258 108.800 0.019 0.000 2.828 7 G HA2 0.300 4.273 3.960 0.020 0.000 0.201 7 G HA3 0.300 4.311 3.960 0.017 -0.041 0.201 7 G C 0.004 174.919 174.900 0.026 0.000 1.102 7 G CA 0.354 45.466 45.100 0.020 0.000 0.815 7 G HN -0.132 8.169 8.290 0.018 0.000 0.590 8 L N 1.019 122.258 121.223 0.026 0.000 2.010 8 L HA -0.521 3.923 4.340 0.021 -0.092 0.219 8 L C 1.631 178.529 176.870 0.047 0.000 1.077 8 L CA 3.502 58.360 54.840 0.030 0.000 0.773 8 L CB -0.626 41.452 42.059 0.031 0.000 0.892 8 L HN 0.270 8.514 8.230 0.023 0.000 0.436 9 R N -1.791 118.743 120.500 0.057 0.000 2.136 9 R HA -0.507 3.897 4.340 0.106 0.000 0.242 9 R C 2.343 178.689 176.300 0.076 0.000 1.131 9 R CA 3.721 59.866 56.100 0.075 0.000 0.937 9 R CB -1.176 29.156 30.300 0.053 0.000 0.863 9 R HN 0.183 8.491 8.270 0.048 -0.010 0.435 10 E N -1.749 118.484 120.200 0.055 0.000 2.077 10 E HA -0.329 4.061 4.350 0.065 0.000 0.193 10 E C 2.552 179.186 176.600 0.056 0.000 0.989 10 E CA 3.225 59.659 56.400 0.055 0.000 0.800 10 E CB -0.514 29.209 29.700 0.040 0.000 0.746 10 E HN -0.458 7.929 8.360 0.044 0.000 0.452 11 Q N -0.250 119.574 119.800 0.040 0.000 2.077 11 Q HA -0.316 4.038 4.340 0.023 0.000 0.206 11 Q C 2.932 178.940 176.000 0.014 0.000 0.989 11 Q CA 3.148 58.964 55.803 0.023 0.000 0.853 11 Q CB 0.044 28.788 28.738 0.009 0.000 0.907 11 Q HN 0.201 8.312 8.270 0.036 0.181 0.418 12 V N -0.007 119.921 119.914 0.024 0.000 2.427 12 V HA -0.608 3.432 4.120 -0.133 0.000 0.248 12 V C 1.528 177.679 176.094 0.096 0.000 1.051 12 V CA 4.521 66.814 62.300 -0.011 0.000 1.048 12 V CB -0.510 31.350 31.823 0.061 0.000 0.666 12 V HN 0.736 8.842 8.190 0.045 0.111 0.456 13 K N 0.440 120.943 120.400 0.171 0.000 1.991 13 K HA -0.404 4.137 4.320 0.368 0.000 0.212 13 K C 2.630 179.350 176.600 0.200 0.000 1.049 13 K CA 4.186 60.613 56.287 0.233 0.000 0.932 13 K CB -0.369 32.224 32.500 0.156 0.000 0.717 13 K HN -0.077 8.158 8.250 0.132 0.095 0.441 14 E N -1.240 119.030 120.200 0.117 0.000 2.160 14 E HA -0.317 4.098 4.350 0.109 0.000 0.195 14 E C 2.429 179.081 176.600 0.087 0.000 0.991 14 E CA 3.043 59.499 56.400 0.094 0.000 0.810 14 E CB -0.050 29.686 29.700 0.059 0.000 0.742 14 E HN -0.237 8.177 8.360 0.091 0.000 0.466 15 L N 1.062 122.308 121.223 0.038 0.000 1.943 15 L HA -0.358 3.973 4.340 -0.014 0.000 0.215 15 L C 1.588 178.488 176.870 0.050 0.000 1.074 15 L CA 3.609 58.428 54.840 -0.036 0.000 0.759 15 L CB -0.547 41.396 42.059 -0.193 0.000 0.888 15 L HN -0.276 7.852 8.230 0.024 0.116 0.433 16 F N -1.945 118.098 119.950 0.156 0.000 2.154 16 F HA -0.440 4.205 4.527 0.196 0.000 0.301 16 F C 2.332 178.216 175.800 0.140 0.000 1.087 16 F CA 3.709 61.825 58.000 0.194 0.000 1.274 16 F CB -0.937 38.247 39.000 0.306 0.000 1.009 16 F HN 0.176 8.470 8.300 -0.010 0.000 0.485 17 N N -0.858 118.023 118.700 0.302 0.000 2.188 17 N HA -0.172 4.821 4.740 0.167 -0.153 0.184 17 N C 2.732 178.364 175.510 0.204 0.000 1.018 17 N CA 2.511 55.685 53.050 0.206 0.000 0.858 17 N CB -0.533 38.049 38.487 0.158 0.000 0.989 17 N HN 0.029 8.509 8.380 0.298 0.079 0.426 18 E N 0.860 121.154 120.200 0.156 0.000 2.051 18 E HA -0.453 3.959 4.350 0.102 0.000 0.192 18 E C 1.906 178.581 176.600 0.124 0.000 0.991 18 E CA 3.460 59.927 56.400 0.112 0.000 0.799 18 E CB -0.346 29.395 29.700 0.068 0.000 0.748 18 E HN 0.528 8.754 8.360 0.143 0.220 0.449 19 K N -1.069 119.422 120.400 0.151 0.000 2.009 19 K HA -0.300 4.075 4.320 0.092 0.000 0.210 19 K C 2.228 178.937 176.600 0.182 0.000 1.049 19 K CA 2.660 59.036 56.287 0.148 0.000 0.929 19 K CB -0.439 32.164 32.500 0.173 0.000 0.714 19 K HN 0.262 8.609 8.250 0.162 0.000 0.440 20 Y N 0.390 120.734 120.300 0.072 0.000 2.069 20 Y HA -0.436 4.128 4.550 0.024 0.000 0.278 20 Y C 2.254 178.167 175.900 0.022 0.000 1.175 20 Y CA 3.092 61.214 58.100 0.038 0.000 1.134 20 Y CB -0.449 38.032 38.460 0.035 0.000 0.965 20 Y HN -0.093 8.421 8.280 0.390 0.000 0.498 21 G N -3.099 105.778 108.800 0.128 0.000 2.514 21 G HA2 -0.504 3.453 3.960 -0.006 0.000 0.217 21 G HA3 -0.504 3.708 3.960 0.060 -0.216 0.217 21 G C 1.208 176.099 174.900 -0.016 0.000 1.198 21 G CA 2.036 47.155 45.100 0.032 0.000 0.780 21 G HN -0.115 8.304 8.290 0.215 0.000 0.565 22 E N 2.928 123.135 120.200 0.012 0.000 2.085 22 E HA -0.413 4.079 4.350 -0.009 -0.147 0.194 22 E C 2.445 179.027 176.600 -0.031 0.000 0.994 22 E CA 2.523 58.920 56.400 -0.005 0.000 0.801 22 E CB -0.049 29.657 29.700 0.010 0.000 0.743 22 E HN -0.404 7.982 8.360 0.043 0.000 0.453 23 A N -1.317 121.479 122.820 -0.040 0.000 1.933 23 A HA -0.191 4.100 4.320 -0.048 0.000 0.218 23 A C 2.026 179.534 177.584 -0.127 0.000 1.175 23 A CA 2.552 54.545 52.037 -0.073 0.000 0.628 23 A CB -0.184 18.777 19.000 -0.065 0.000 0.814 23 A HN 0.182 8.134 8.150 -0.012 0.191 0.444 24 L N -6.238 114.875 121.223 -0.184 0.000 2.551 24 L HA -0.269 3.944 4.340 -0.212 0.000 0.228 24 L C 0.193 176.999 176.870 -0.106 0.000 1.153 24 L CA 0.614 55.337 54.840 -0.194 0.000 0.851 24 L CB -0.176 41.729 42.059 -0.257 0.000 0.959 24 L HN 0.131 8.038 8.230 -0.190 0.209 0.451 25 G N -3.327 105.428 108.800 -0.076 0.000 2.143 25 G HA2 -0.353 3.651 3.960 -0.039 0.000 0.249 25 G HA3 -0.353 3.579 3.960 -0.047 0.000 0.249 25 G C -0.072 174.805 174.900 -0.037 0.000 0.981 25 G CA 0.206 45.277 45.100 -0.048 0.000 0.665 25 G HN -0.412 7.688 8.290 -0.074 0.146 0.528 26 L N -2.039 119.161 121.223 -0.039 0.000 2.569 26 L HA 0.256 4.583 4.340 -0.021 0.000 0.247 26 L C -0.563 176.300 176.870 -0.010 0.000 1.135 26 L CA -1.017 53.810 54.840 -0.023 0.000 0.812 26 L CB 0.467 42.512 42.059 -0.023 0.000 1.431 26 L HN -0.298 7.856 8.230 -0.052 0.044 0.499 27 N N -1.470 117.228 118.700 -0.002 0.000 2.282 27 N HA 0.141 4.882 4.740 0.002 0.000 0.240 27 N C -1.277 174.240 175.510 0.012 0.000 1.182 27 N CA -0.326 52.726 53.050 0.003 0.000 0.874 27 N CB 0.265 38.753 38.487 0.001 0.000 1.126 27 N HN 0.109 8.488 8.380 -0.002 0.000 0.516 28 R N -2.047 118.464 120.500 0.017 0.000 2.740 28 R HA 0.467 4.824 4.340 0.028 0.000 0.273 28 R C -2.950 173.378 176.300 0.047 0.000 0.998 28 R CA -2.950 53.167 56.100 0.029 0.000 0.900 28 R CB 0.446 30.762 30.300 0.027 0.000 1.223 28 R HN -0.540 7.676 8.270 0.013 0.062 0.466 29 P HA 0.120 4.713 4.420 0.103 -0.111 0.280 29 P C -1.353 176.012 177.300 0.108 0.000 1.244 29 P CA -0.641 62.513 63.100 0.089 0.000 0.784 29 P CB 0.387 32.136 31.700 0.081 0.000 0.913 30 V N 3.452 123.467 119.914 0.168 0.000 2.789 30 V HA 0.137 4.340 4.120 0.138 0.000 0.311 30 V C -0.946 175.275 176.094 0.211 0.000 1.073 30 V CA -1.532 60.891 62.300 0.204 0.000 0.921 30 V CB 4.213 36.182 31.823 0.242 0.000 1.009 30 V HN 0.494 8.734 8.190 0.210 0.076 0.426 31 L N 4.409 125.694 121.223 0.102 0.000 2.492 31 L HA -0.138 4.358 4.340 0.005 -0.152 0.280 31 L C -0.378 176.284 176.870 -0.347 0.000 1.240 31 L CA 0.821 55.644 54.840 -0.028 0.000 0.831 31 L CB 0.649 42.709 42.059 0.001 0.000 1.100 31 L HN 0.134 8.424 8.230 0.100 0.000 0.505 32 V N 2.887 122.429 119.914 -0.619 0.000 2.347 32 V HA 0.368 3.291 4.120 -1.995 0.000 0.280 32 V C -1.590 173.875 176.094 -1.048 0.000 1.021 32 V CA -3.239 58.273 62.300 -1.314 0.000 0.847 32 V CB 1.415 32.357 31.823 -1.468 0.000 0.990 32 V HN 0.224 8.191 8.190 -0.371 0.000 0.444 33 P HA 0.252 4.555 4.420 -0.195 0.000 0.226 33 P C -0.157 177.001 177.300 -0.237 0.000 1.783 33 P CA -0.605 62.326 63.100 -0.282 0.000 0.980 33 P CB -2.181 29.467 31.700 -0.087 0.000 1.967 34 Y N 1.895 122.084 120.300 -0.185 0.000 2.139 34 Y HA -0.629 3.790 4.550 -0.218 0.000 0.282 34 Y C 1.947 177.764 175.900 -0.138 0.000 1.179 34 Y CA 4.406 62.373 58.100 -0.221 0.000 1.161 34 Y CB -1.011 37.254 38.460 -0.325 0.000 0.970 34 Y HN 0.362 8.191 8.280 -0.641 0.067 0.511 35 K N -0.767 119.666 120.400 0.055 0.000 2.044 35 K HA -0.394 3.930 4.320 0.006 0.000 0.210 35 K C 2.262 178.870 176.600 0.013 0.000 1.049 35 K CA 3.240 59.537 56.287 0.017 0.000 0.927 35 K CB -0.681 31.825 32.500 0.010 0.000 0.713 35 K HN -0.083 8.208 8.250 0.073 0.003 0.443 36 L N -1.414 119.816 121.223 0.011 0.000 1.973 36 L HA -0.307 4.045 4.340 0.021 0.000 0.208 36 L C 2.136 179.029 176.870 0.039 0.000 1.073 36 L CA 3.121 57.974 54.840 0.023 0.000 0.746 36 L CB -0.191 41.884 42.059 0.027 0.000 0.891 36 L HN -0.300 7.841 8.230 -0.002 0.088 0.433 37 I N -1.146 119.454 120.570 0.051 0.000 2.229 37 I HA -0.554 3.878 4.170 0.104 -0.200 0.250 37 I C 2.438 178.612 176.117 0.094 0.000 1.096 37 I CA 3.868 65.229 61.300 0.103 0.000 1.358 37 I CB -0.366 37.741 38.000 0.178 0.000 1.047 37 I HN -0.101 8.125 8.210 0.026 0.000 0.422 38 R N -1.667 118.867 120.500 0.056 0.000 2.088 38 R HA -0.352 4.014 4.340 0.043 0.000 0.232 38 R C 1.648 177.968 176.300 0.033 0.000 1.136 38 R CA 2.833 58.953 56.100 0.033 0.000 0.926 38 R CB -0.347 29.953 30.300 -0.000 0.000 0.837 38 R HN 0.323 8.410 8.270 0.040 0.207 0.429 39 D N -1.491 118.925 120.400 0.026 0.000 2.178 39 D HA -0.061 4.589 4.640 0.018 0.000 0.202 39 D C 0.657 176.975 176.300 0.030 0.000 0.974 39 D CA 2.239 56.252 54.000 0.022 0.000 0.841 39 D CB 0.821 41.631 40.800 0.016 0.000 0.953 39 D HN -0.496 7.887 8.370 0.022 0.000 0.478 40 S N -1.650 114.074 115.700 0.040 0.000 2.426 40 S HA 0.513 5.005 4.470 0.036 0.000 0.236 40 S C -1.342 173.295 174.600 0.061 0.000 1.368 40 S CA -3.304 54.922 58.200 0.044 0.000 1.154 40 S CB 0.737 63.962 63.200 0.040 0.000 1.037 40 S HN 0.211 8.334 8.310 0.044 0.213 0.481 41 P HA 0.195 4.778 4.420 0.104 -0.101 0.237 41 P C -0.745 176.591 177.300 0.059 0.000 1.178 41 P CA 0.609 63.754 63.100 0.076 0.000 0.766 41 P CB 0.376 32.117 31.700 0.069 0.000 0.876 42 D N -2.635 117.793 120.400 0.046 0.000 2.615 42 D HA 0.134 4.792 4.640 0.030 0.000 0.236 42 D C -0.577 175.742 176.300 0.033 0.000 1.233 42 D CA -0.738 53.282 54.000 0.033 0.000 0.829 42 D CB 0.208 41.022 40.800 0.025 0.000 1.024 42 D HN -0.477 7.854 8.370 0.044 0.064 0.490 43 A N -2.076 120.772 122.820 0.047 0.000 1.938 43 A HA 0.147 4.627 4.320 0.036 -0.138 0.207 43 A C -1.262 176.353 177.584 0.051 0.000 1.292 43 A CA 1.149 53.217 52.037 0.051 0.000 0.700 43 A CB 2.235 21.276 19.000 0.068 0.000 0.947 43 A HN -0.516 7.592 8.150 0.061 0.078 0.476 44 V N -3.461 116.495 119.914 0.069 0.000 2.841 44 V HA 0.312 4.634 4.120 0.029 -0.185 0.310 44 V C -1.935 174.155 176.094 -0.006 0.000 1.090 44 V CA -1.460 60.873 62.300 0.055 0.000 0.930 44 V CB 3.842 35.760 31.823 0.157 0.000 1.014 44 V HN -0.310 7.931 8.190 0.085 0.000 0.425 45 E N 6.368 126.543 120.200 -0.043 0.000 2.175 45 E HA 0.239 4.536 4.350 -0.087 0.000 0.278 45 E C -2.030 174.465 176.600 -0.175 0.000 0.969 45 E CA -2.167 54.180 56.400 -0.088 0.000 0.796 45 E CB 2.699 32.371 29.700 -0.047 0.000 1.104 45 E HN 1.028 9.234 8.360 -0.028 0.137 0.395 46 V N 6.483 126.223 119.914 -0.292 0.000 2.487 46 V HA 0.508 4.599 4.120 -0.264 -0.129 0.298 46 V C -0.327 175.669 176.094 -0.164 0.000 1.028 46 V CA -1.421 60.651 62.300 -0.381 0.000 0.860 46 V CB 1.712 32.875 31.823 -1.101 0.000 0.991 46 V HN 0.407 8.443 8.190 -0.256 0.000 0.427 47 T N 4.669 119.182 114.554 -0.068 0.000 2.787 47 T HA 0.433 4.781 4.350 -0.003 0.000 0.297 47 T C 0.135 174.854 174.700 0.032 0.000 1.221 47 T CA -1.620 60.475 62.100 -0.009 0.000 1.006 47 T CB 2.505 71.368 68.868 -0.008 0.000 1.328 47 T HN 0.679 8.888 8.240 -0.052 0.000 0.509 48 G N -0.437 108.387 108.800 0.040 0.000 2.268 48 G HA2 -0.342 3.657 3.960 0.065 0.000 0.240 48 G HA3 -0.342 3.872 3.960 0.098 -0.195 0.240 48 G C -0.737 174.192 174.900 0.049 0.000 1.010 48 G CA 0.504 45.644 45.100 0.068 0.000 0.618 48 G HN 0.180 8.485 8.290 0.025 0.000 0.516 49 L N 0.126 121.385 121.223 0.061 0.000 2.498 49 L HA -0.151 4.222 4.340 0.055 0.000 0.293 49 L C -1.425 175.450 176.870 0.008 0.000 1.271 49 L CA -0.680 54.198 54.840 0.063 0.000 0.831 49 L CB -0.201 41.942 42.059 0.140 0.000 1.091 49 L HN -0.164 8.013 8.230 0.073 0.097 0.535 50 P HA 0.081 4.465 4.420 -0.062 0.000 0.274 50 P C -1.490 175.792 177.300 -0.029 0.000 1.231 50 P CA -0.850 62.224 63.100 -0.045 0.000 0.790 50 P CB 0.684 32.346 31.700 -0.064 0.000 0.951 51 D N 0.808 121.184 120.400 -0.041 0.000 2.400 51 D HA -0.320 4.312 4.640 -0.013 0.000 0.238 51 D C 0.474 176.763 176.300 -0.017 0.000 1.157 51 D CA 1.538 55.522 54.000 -0.026 0.000 0.889 51 D CB 0.579 41.357 40.800 -0.036 0.000 1.199 51 D HN -0.090 8.245 8.370 -0.059 0.000 0.436 52 D N 0.730 121.131 120.400 0.001 0.000 2.870 52 D HA -0.299 4.352 4.640 0.019 0.000 0.228 52 D C -1.431 174.883 176.300 0.023 0.000 1.147 52 D CA 1.447 55.453 54.000 0.011 0.000 0.757 52 D CB -0.743 40.056 40.800 -0.002 0.000 1.091 52 D HN 0.265 8.639 8.370 0.006 0.000 0.429 53 I N -2.174 118.416 120.570 0.034 0.000 2.611 53 I HA 0.255 4.469 4.170 0.072 0.000 0.287 53 I C -2.697 173.483 176.117 0.107 0.000 1.184 53 I CA -2.407 58.923 61.300 0.050 0.000 1.054 53 I CB 3.083 41.069 38.000 -0.023 0.000 1.257 53 I HN -0.764 7.458 8.210 0.035 0.009 0.435 54 P HA 0.081 4.614 4.420 0.188 0.000 0.312 54 P C -1.659 175.840 177.300 0.332 0.000 1.307 54 P CA -0.984 62.243 63.100 0.211 0.000 0.738 54 P CB 0.838 32.639 31.700 0.169 0.000 1.422 55 F N 0.302 120.342 119.950 0.151 0.000 2.552 55 F HA 0.392 5.060 4.527 0.236 0.000 0.369 55 F C -1.948 173.882 175.800 0.049 0.000 1.112 55 F CA -1.079 57.005 58.000 0.141 0.000 1.129 55 F CB 1.087 40.148 39.000 0.102 0.000 1.360 55 F HN -0.146 8.342 8.300 0.313 0.000 0.473 56 R N 5.463 125.754 120.500 -0.349 0.000 2.846 56 R HA 0.293 4.099 4.340 -0.889 0.000 0.263 56 R C -2.039 173.712 176.300 -0.914 0.000 1.080 56 R CA -1.766 53.926 56.100 -0.680 0.000 0.961 56 R CB 3.216 33.249 30.300 -0.446 0.000 1.231 56 R HN 0.650 9.023 8.270 0.172 0.000 0.465 57 N N 0.925 118.936 118.700 -1.148 0.000 2.151 57 N HA -0.198 3.417 4.740 -1.875 0.000 0.265 57 N C -0.440 174.595 175.510 -0.792 0.000 1.254 57 N CA 1.014 53.353 53.050 -1.184 0.000 0.823 57 N CB 0.720 38.719 38.487 -0.813 0.000 1.061 57 N HN 0.180 7.968 8.380 -0.986 0.000 0.472 58 P HA -0.046 4.531 4.420 0.261 0.000 0.241 58 P C -0.776 176.484 177.300 -0.067 0.000 1.191 58 P CA 0.735 63.893 63.100 0.097 0.000 0.771 58 P CB 0.194 32.153 31.700 0.430 0.000 0.929 59 N N 0.762 119.332 118.700 -0.217 0.000 3.298 59 N HA -0.032 4.666 4.740 -0.070 0.000 0.292 59 N C -0.570 174.807 175.510 -0.222 0.000 1.271 59 N CA -0.008 52.948 53.050 -0.157 0.000 1.184 59 N CB -1.270 37.135 38.487 -0.137 0.000 1.452 59 N HN -0.444 7.957 8.380 -0.317 -0.210 0.534 60 T N 0.800 115.215 114.554 -0.233 0.000 3.538 60 T HA -0.083 4.183 4.350 -0.140 0.000 0.291 60 T C -0.177 174.450 174.700 -0.122 0.000 0.851 60 T CA 1.263 63.227 62.100 -0.226 0.000 0.957 60 T CB 0.419 69.079 68.868 -0.346 0.000 1.163 60 T HN -0.481 7.612 8.240 -0.170 0.046 0.624 61 Y N 1.616 121.907 120.300 -0.015 0.000 2.410 61 Y HA -0.141 4.416 4.550 0.013 0.000 0.356 61 Y C -0.159 175.749 175.900 0.014 0.000 1.259 61 Y CA 0.737 58.846 58.100 0.014 0.000 1.518 61 Y CB 0.224 38.711 38.460 0.046 0.000 1.350 61 Y HN -0.478 7.537 8.280 -0.441 0.000 0.699 62 D N -2.757 117.780 120.400 0.229 0.000 2.449 62 D HA 0.256 4.947 4.640 0.086 0.000 0.250 62 D C 0.626 176.986 176.300 0.099 0.000 1.050 62 D CA -1.729 52.341 54.000 0.117 0.000 1.024 62 D CB 2.021 42.871 40.800 0.085 0.000 1.218 62 D HN -0.216 8.313 8.370 0.265 0.000 0.566 63 I N 1.078 121.671 120.570 0.038 0.000 2.185 63 I HA -0.601 3.593 4.170 0.040 0.000 0.246 63 I C 1.161 177.329 176.117 0.086 0.000 1.088 63 I CA 3.458 64.773 61.300 0.025 0.000 1.347 63 I CB 0.199 38.175 38.000 -0.041 0.000 1.041 63 I HN 0.391 8.603 8.210 0.005 0.000 0.415 64 H N -0.160 118.918 119.070 0.015 0.000 2.269 64 H HA -0.262 4.292 4.556 -0.004 0.000 0.299 64 H C 2.013 177.328 175.328 -0.022 0.000 1.058 64 H CA 3.861 59.908 56.048 -0.001 0.000 1.246 64 H CB -0.055 29.709 29.762 0.003 0.000 1.376 64 H HN -0.478 8.121 8.280 0.059 -0.283 0.503 65 R N -1.175 119.398 120.500 0.122 0.000 2.112 65 R HA -0.473 3.824 4.340 -0.072 0.000 0.242 65 R C 2.496 178.735 176.300 -0.102 0.000 1.137 65 R CA 4.119 60.192 56.100 -0.046 0.000 0.944 65 R CB -0.523 29.732 30.300 -0.076 0.000 0.857 65 R HN 0.162 8.537 8.270 0.175 0.000 0.435 66 L N -2.270 118.954 121.223 0.002 0.000 2.051 66 L HA -0.421 3.923 4.340 0.007 0.000 0.214 66 L C 2.277 179.141 176.870 -0.010 0.000 1.076 66 L CA 3.494 58.348 54.840 0.023 0.000 0.758 66 L CB -0.690 41.424 42.059 0.090 0.000 0.890 66 L HN 0.850 9.006 8.230 0.080 0.122 0.433 67 E N -1.313 118.896 120.200 0.015 0.000 2.051 67 E HA -0.271 4.081 4.350 0.003 0.000 0.189 67 E C 2.481 179.067 176.600 -0.023 0.000 0.979 67 E CA 3.131 59.538 56.400 0.011 0.000 0.803 67 E CB -0.125 29.606 29.700 0.051 0.000 0.761 67 E HN -0.146 8.040 8.360 0.050 0.203 0.451 68 K N -0.216 120.163 120.400 -0.035 0.000 2.034 68 K HA -0.369 3.918 4.320 -0.054 0.000 0.214 68 K C 2.731 179.284 176.600 -0.077 0.000 1.051 68 K CA 3.253 59.502 56.287 -0.063 0.000 0.931 68 K CB -0.134 32.317 32.500 -0.082 0.000 0.715 68 K HN 0.353 8.413 8.250 -0.014 0.181 0.446 69 I N -1.511 118.988 120.570 -0.120 0.000 2.118 69 I HA -0.447 3.651 4.170 -0.119 0.000 0.241 69 I C 2.683 178.726 176.117 -0.125 0.000 1.070 69 I CA 3.842 65.053 61.300 -0.149 0.000 1.327 69 I CB 0.020 37.878 38.000 -0.236 0.000 1.034 69 I HN 0.420 8.428 8.210 -0.146 0.115 0.405 70 L N -1.315 119.847 121.223 -0.101 0.000 2.131 70 L HA -0.404 3.878 4.340 -0.098 0.000 0.210 70 L C 2.198 179.043 176.870 -0.042 0.000 1.092 70 L CA 2.873 57.669 54.840 -0.074 0.000 0.759 70 L CB -0.589 41.441 42.059 -0.047 0.000 0.903 70 L HN -0.516 7.599 8.230 -0.090 0.061 0.435 71 K N -1.117 119.264 120.400 -0.031 0.000 2.504 71 K HA -0.188 4.131 4.320 -0.002 0.000 0.195 71 K C -0.191 176.423 176.600 0.023 0.000 1.036 71 K CA 1.914 58.197 56.287 -0.007 0.000 0.984 71 K CB 0.227 32.720 32.500 -0.013 0.000 0.788 71 K HN 0.583 8.566 8.250 -0.041 0.243 0.488 72 A N -1.291 121.535 122.820 0.009 0.000 2.610 72 A HA 0.476 4.899 4.320 0.171 0.000 0.291 72 A C -0.503 177.103 177.584 0.036 0.000 1.116 72 A CA -0.797 51.282 52.037 0.069 0.000 0.963 72 A CB 0.912 19.930 19.000 0.030 0.000 1.220 72 A HN 0.163 8.068 8.150 -0.030 0.227 0.530 73 R N -0.748 119.740 120.500 -0.020 0.000 2.120 73 R HA -0.348 3.938 4.340 -0.090 0.000 0.234 73 R C 1.075 177.353 176.300 -0.037 0.000 1.123 73 R CA 3.672 59.739 56.100 -0.055 0.000 0.975 73 R CB -0.458 29.804 30.300 -0.064 0.000 0.866 73 R HN -0.480 7.614 8.270 -0.023 0.162 0.446 74 E N -5.151 115.023 120.200 -0.043 0.000 2.371 74 E HA -0.159 4.143 4.350 -0.080 0.000 0.194 74 E C 0.402 176.906 176.600 -0.159 0.000 1.012 74 E CA 1.056 57.392 56.400 -0.106 0.000 0.860 74 E CB -0.241 29.369 29.700 -0.150 0.000 0.811 74 E HN 0.217 8.551 8.360 -0.025 0.011 0.502 75 H N -2.198 116.857 119.070 -0.025 0.000 2.451 75 H HA 0.004 4.552 4.556 -0.014 0.000 0.294 75 H C 1.263 176.583 175.328 -0.013 0.000 1.028 75 H CA 1.443 57.480 56.048 -0.018 0.000 1.349 75 H CB 1.435 31.185 29.762 -0.019 0.000 1.444 75 H HN -0.647 7.502 8.280 0.095 0.188 0.538 76 V N 2.775 122.748 119.914 0.098 0.000 2.644 76 V HA -0.275 4.109 4.120 0.078 -0.217 0.305 76 V C -1.272 174.851 176.094 0.049 0.000 1.053 76 V CA 2.016 64.354 62.300 0.063 0.000 1.186 76 V CB -0.882 30.953 31.823 0.021 0.000 0.895 76 V HN 0.434 8.549 8.190 0.081 0.123 0.490 77 R N 5.385 125.913 120.500 0.048 0.000 2.604 77 R HA 0.290 4.651 4.340 0.035 0.000 0.281 77 R C -2.002 174.308 176.300 0.017 0.000 1.020 77 R CA -1.113 55.006 56.100 0.031 0.000 0.899 77 R CB 3.999 34.312 30.300 0.021 0.000 1.205 77 R HN 1.122 9.291 8.270 0.047 0.129 0.450 78 M N 5.041 124.657 119.600 0.025 0.000 2.436 78 M HA 0.813 5.471 4.480 -0.034 -0.199 0.331 78 M C -1.428 174.868 176.300 -0.007 0.000 1.135 78 M CA -0.535 54.771 55.300 0.010 0.000 0.987 78 M CB 3.301 35.951 32.600 0.083 0.000 1.687 78 M HN 0.297 8.609 8.290 0.037 0.000 0.445 79 V N 1.088 120.987 119.914 -0.024 0.000 2.525 79 V HA 0.298 4.401 4.120 -0.029 0.000 0.299 79 V C -1.656 174.421 176.094 -0.029 0.000 1.034 79 V CA -1.591 60.692 62.300 -0.027 0.000 0.863 79 V CB 3.513 35.322 31.823 -0.024 0.000 0.999 79 V HN 1.003 9.050 8.190 -0.039 0.119 0.423 80 I N 7.934 128.478 120.570 -0.043 0.000 2.483 80 I HA -0.147 4.002 4.170 -0.034 0.000 0.291 80 I C 0.005 176.107 176.117 -0.026 0.000 1.112 80 I CA 0.016 61.288 61.300 -0.046 0.000 1.350 80 I CB -2.514 35.437 38.000 -0.082 0.000 1.419 80 I HN 0.488 8.667 8.210 -0.052 0.000 0.523 81 I N 8.323 128.886 120.570 -0.011 0.000 2.206 81 I HA -0.239 3.925 4.170 -0.009 0.000 0.239 81 I C 0.267 176.382 176.117 -0.005 0.000 1.078 81 I CA 0.272 61.569 61.300 -0.005 0.000 1.367 81 I CB 0.202 38.204 38.000 0.003 0.000 1.078 81 I HN 0.012 8.138 8.210 -0.002 0.083 0.413 82 N N -1.705 116.995 118.700 0.001 0.000 2.594 82 N HA 0.161 4.898 4.740 -0.006 0.000 0.280 82 N C -1.404 174.106 175.510 0.001 0.000 1.156 82 N CA 0.298 53.348 53.050 0.000 0.000 0.831 82 N CB 1.197 39.688 38.487 0.007 0.000 1.379 82 N HN -0.072 8.183 8.380 0.008 0.129 0.536 83 Q N 2.951 122.743 119.800 -0.012 0.000 1.978 83 Q HA 0.005 4.342 4.340 -0.004 0.000 0.151 83 Q C -1.596 174.387 176.000 -0.029 0.000 0.615 83 Q CA 0.511 56.304 55.803 -0.017 0.000 0.891 83 Q CB 1.300 30.023 28.738 -0.025 0.000 1.073 83 Q HN 0.308 8.567 8.270 -0.018 0.000 0.285 84 S N -1.654 114.020 115.700 -0.044 0.000 3.153 84 S HA -0.221 4.218 4.470 -0.052 0.000 0.856 84 S C -0.740 173.830 174.600 -0.050 0.000 1.042 84 S CA 0.670 58.844 58.200 -0.044 0.000 1.234 84 S CB 0.148 63.331 63.200 -0.028 0.000 0.879 84 S HN 0.021 8.300 8.310 -0.052 0.000 0.260 85 G N 3.636 112.400 108.800 -0.060 0.000 2.498 85 G HA2 0.530 4.462 3.960 -0.048 0.000 0.312 85 G HA3 0.530 4.444 3.960 -0.078 0.000 0.312 85 G C -2.264 172.611 174.900 -0.041 0.000 1.230 85 G CA -1.630 43.435 45.100 -0.058 0.000 0.968 85 G HN 0.199 8.451 8.290 -0.063 0.000 0.481 86 P HA 0.264 4.671 4.420 -0.021 0.000 0.277 86 P C -1.411 175.875 177.300 -0.023 0.000 1.276 86 P CA -0.772 62.314 63.100 -0.023 0.000 0.788 86 P CB 1.061 32.752 31.700 -0.016 0.000 1.114 87 S N -1.194 114.495 115.700 -0.017 0.000 2.638 87 S HA 0.223 4.682 4.470 -0.019 0.000 0.302 87 S C -0.236 174.358 174.600 -0.011 0.000 1.096 87 S CA -0.517 57.673 58.200 -0.016 0.000 0.953 87 S CB 2.127 65.318 63.200 -0.015 0.000 1.107 87 S HN -0.017 8.284 8.310 -0.014 0.000 0.503 88 S N 2.039 117.733 115.700 -0.009 0.000 3.310 88 S HA -0.212 4.255 4.470 -0.005 0.000 0.431 88 S C 0.057 174.654 174.600 -0.004 0.000 0.807 88 S CA 0.335 58.532 58.200 -0.006 0.000 1.358 88 S CB -0.131 63.067 63.200 -0.005 0.000 1.027 88 S HN 0.468 8.772 8.310 -0.010 0.000 0.666 89 G N 0.000 108.798 108.800 -0.003 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 89 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 89 G HN 0.000 8.288 8.290 -0.003 0.000 0.925