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 2yul_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIRR PMNAFMVWAK DERKRLAQQN PDLHNAELSK MLGKSWKALT DATA SEQUENCE LAEKRPFVEE AERLRVQHMQ DHPNYKSGPS SG 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 2.908 118.605 115.700 -0.004 0.000 2.466 2 S HA 0.235 4.702 4.470 -0.005 0.000 0.313 2 S C -0.040 174.557 174.600 -0.004 0.000 1.078 2 S CA -0.126 58.072 58.200 -0.004 0.000 1.115 2 S CB 0.115 63.313 63.200 -0.003 0.000 1.006 2 S HN 0.152 8.460 8.310 -0.003 0.000 0.487 3 S N 6.162 121.859 115.700 -0.005 0.000 2.475 3 S HA 0.231 4.699 4.470 -0.003 0.000 0.249 3 S C -0.089 174.508 174.600 -0.005 0.000 1.298 3 S CA -0.469 57.728 58.200 -0.004 0.000 1.125 3 S CB 0.238 63.435 63.200 -0.005 0.000 1.054 3 S HN 0.363 8.669 8.310 -0.006 0.000 0.484 4 G N 4.099 112.896 108.800 -0.004 0.000 2.384 4 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.150 4 G HA3 -0.057 3.901 3.960 -0.005 0.000 0.150 4 G C -1.326 173.573 174.900 -0.002 0.000 1.269 4 G CA -0.437 44.661 45.100 -0.003 0.000 1.094 4 G HN 0.004 8.292 8.290 -0.003 0.000 0.467 5 S N 2.711 118.410 115.700 -0.002 0.000 2.616 5 S HA 0.406 4.876 4.470 0.001 0.000 0.277 5 S C -0.420 174.180 174.600 -0.001 0.000 1.234 5 S CA -0.279 57.920 58.200 -0.001 0.000 1.028 5 S CB 0.817 64.017 63.200 -0.000 0.000 0.988 5 S HN 0.069 8.377 8.310 -0.004 0.000 0.522 6 S N 2.157 117.858 115.700 0.002 0.000 2.661 6 S HA 0.159 4.629 4.470 -0.000 0.000 0.285 6 S C -0.201 174.402 174.600 0.006 0.000 1.138 6 S CA -0.306 57.895 58.200 0.002 0.000 0.855 6 S CB 1.500 64.702 63.200 0.002 0.000 1.136 6 S HN -0.053 8.259 8.310 0.003 0.000 0.484 7 G N 0.302 109.106 108.800 0.006 0.000 2.880 7 G HA2 -0.284 3.682 3.960 0.010 0.000 0.686 7 G HA3 -0.284 3.684 3.960 0.013 0.000 0.686 7 G C -1.618 173.290 174.900 0.013 0.000 1.505 7 G CA -0.439 44.667 45.100 0.010 0.000 1.057 7 G HN 0.027 8.319 8.290 0.004 0.000 0.599 8 I N 0.162 120.742 120.570 0.017 0.000 2.519 8 I HA 0.053 4.231 4.170 0.014 0.000 0.287 8 I C 0.709 176.848 176.117 0.037 0.000 1.047 8 I CA -0.147 61.166 61.300 0.021 0.000 1.381 8 I CB 0.611 38.623 38.000 0.020 0.000 1.417 8 I HN 0.060 8.281 8.210 0.018 0.000 0.540 9 R N 3.758 124.280 120.500 0.037 0.000 2.074 9 R HA 0.030 4.409 4.340 0.065 0.000 0.218 9 R C 0.287 176.638 176.300 0.087 0.000 1.137 9 R CA 1.042 57.176 56.100 0.057 0.000 0.998 9 R CB 0.664 30.988 30.300 0.040 0.000 0.895 9 R HN 0.307 8.591 8.270 0.024 0.000 0.442 10 R N -1.425 119.098 120.500 0.038 0.000 2.778 10 R HA 0.296 4.647 4.340 0.018 0.000 0.277 10 R C -2.182 174.096 176.300 -0.037 0.000 0.977 10 R CA -2.632 53.457 56.100 -0.018 0.000 0.950 10 R CB 0.106 30.363 30.300 -0.072 0.000 1.165 10 R HN -0.378 7.904 8.270 0.020 0.000 0.474 11 P HA 0.053 4.471 4.420 -0.004 0.000 0.272 11 P C -2.017 175.255 177.300 -0.047 0.000 1.240 11 P CA -0.229 62.842 63.100 -0.048 0.000 0.791 11 P CB 0.979 32.645 31.700 -0.058 0.000 0.978 12 M N -1.474 118.116 119.600 -0.017 0.000 2.644 12 M HA 0.357 4.829 4.480 -0.013 0.000 0.304 12 M C -1.651 174.655 176.300 0.010 0.000 1.215 12 M CA -1.715 53.580 55.300 -0.009 0.000 0.871 12 M CB 4.068 36.659 32.600 -0.015 0.000 1.740 12 M HN 0.008 8.295 8.290 -0.004 0.000 0.464 13 N N -1.511 117.201 118.700 0.021 0.000 2.604 13 N HA 0.120 4.891 4.740 0.052 0.000 0.297 13 N C 0.599 176.135 175.510 0.043 0.000 1.266 13 N CA -0.970 52.107 53.050 0.045 0.000 0.961 13 N CB 1.032 39.553 38.487 0.056 0.000 1.166 13 N HN -0.122 8.271 8.380 0.022 0.000 0.601 14 A N -0.373 122.510 122.820 0.104 0.000 1.908 14 A HA -0.161 4.539 4.320 0.229 -0.242 0.218 14 A C 2.296 179.700 177.584 -0.299 0.000 1.181 14 A CA 3.132 55.272 52.037 0.172 0.000 0.627 14 A CB -0.299 18.977 19.000 0.459 0.000 0.818 14 A HN 0.485 8.716 8.150 0.136 0.000 0.445 15 F N -1.135 118.368 119.950 -0.744 0.000 2.113 15 F HA -0.434 2.192 4.527 -3.168 0.000 0.297 15 F C 1.363 176.789 175.800 -0.622 0.000 1.103 15 F CA 3.700 60.817 58.000 -1.471 0.000 1.248 15 F CB -0.155 38.179 39.000 -1.110 0.000 0.999 15 F HN -0.215 8.022 8.300 -0.093 0.008 0.475 16 M N -1.036 118.403 119.600 -0.268 0.000 2.082 16 M HA -0.516 3.750 4.480 -0.356 0.000 0.258 16 M C 1.960 178.080 176.300 -0.299 0.000 1.071 16 M CA 3.968 59.119 55.300 -0.249 0.000 1.103 16 M CB -0.564 32.015 32.600 -0.035 0.000 1.307 16 M HN -0.429 7.864 8.290 0.005 0.000 0.409 17 V N -1.227 118.585 119.914 -0.170 0.000 2.215 17 V HA -0.547 3.528 4.120 -0.075 0.000 0.246 17 V C 1.684 177.673 176.094 -0.175 0.000 1.047 17 V CA 4.145 66.395 62.300 -0.083 0.000 0.999 17 V CB -0.357 31.517 31.823 0.086 0.000 0.635 17 V HN 0.011 8.132 8.190 -0.116 0.000 0.450 18 W N -0.534 120.478 121.300 -0.480 0.000 2.296 18 W HA -0.499 3.587 4.660 -0.957 0.000 0.296 18 W C 0.794 176.943 176.519 -0.616 0.000 1.220 18 W CA 3.458 60.297 57.345 -0.843 0.000 1.223 18 W CB -0.284 28.539 29.460 -1.063 0.000 1.139 18 W HN -0.708 7.430 8.180 -0.070 0.000 0.534 19 A N -1.812 120.565 122.820 -0.739 0.000 1.897 19 A HA -0.388 3.002 4.320 -1.550 0.000 0.215 19 A C 1.605 178.804 177.584 -0.642 0.000 1.181 19 A CA 2.671 54.130 52.037 -0.964 0.000 0.620 19 A CB -0.786 17.702 19.000 -0.853 0.000 0.821 19 A HN -0.228 7.488 8.150 -0.520 0.122 0.443 20 K N -2.348 117.797 120.400 -0.425 0.000 2.227 20 K HA -0.413 3.768 4.320 -0.231 0.000 0.208 20 K C 1.488 177.921 176.600 -0.278 0.000 1.045 20 K CA 3.181 59.305 56.287 -0.273 0.000 0.931 20 K CB -0.570 31.826 32.500 -0.173 0.000 0.721 20 K HN 0.331 8.149 8.250 -0.397 0.194 0.469 21 D N -1.959 118.219 120.400 -0.370 0.000 2.259 21 D HA 0.042 4.552 4.640 -0.216 0.000 0.216 21 D C 1.696 177.762 176.300 -0.390 0.000 0.961 21 D CA 2.222 56.032 54.000 -0.317 0.000 0.878 21 D CB 0.702 41.339 40.800 -0.273 0.000 1.009 21 D HN -0.724 7.327 8.370 -0.474 0.035 0.490 22 E N -0.485 119.330 120.200 -0.642 0.000 2.015 22 E HA -0.288 3.790 4.350 -0.453 0.000 0.191 22 E C 2.361 178.728 176.600 -0.388 0.000 0.991 22 E CA 2.149 58.183 56.400 -0.611 0.000 0.802 22 E CB -0.374 28.675 29.700 -1.084 0.000 0.759 22 E HN -0.777 6.980 8.360 -0.873 0.079 0.447 23 R N -0.624 119.639 120.500 -0.394 0.000 2.159 23 R HA -0.425 3.797 4.340 -0.197 0.000 0.252 23 R C 1.838 178.037 176.300 -0.169 0.000 1.144 23 R CA 3.519 59.476 56.100 -0.237 0.000 0.961 23 R CB -0.165 30.006 30.300 -0.214 0.000 0.877 23 R HN 0.284 8.122 8.270 -0.526 0.117 0.444 24 K N -2.828 117.468 120.400 -0.173 0.000 2.077 24 K HA -0.406 3.855 4.320 -0.099 0.000 0.213 24 K C 2.189 178.728 176.600 -0.102 0.000 1.051 24 K CA 3.380 59.594 56.287 -0.122 0.000 0.929 24 K CB -0.567 31.861 32.500 -0.120 0.000 0.715 24 K HN -0.085 8.035 8.250 -0.214 0.002 0.451 25 R N -2.435 117.993 120.500 -0.120 0.000 2.120 25 R HA -0.244 4.053 4.340 -0.072 0.000 0.234 25 R C 2.300 178.557 176.300 -0.072 0.000 1.123 25 R CA 2.913 58.959 56.100 -0.090 0.000 0.975 25 R CB -0.698 29.544 30.300 -0.097 0.000 0.866 25 R HN 0.144 8.219 8.270 -0.159 0.099 0.446 26 L N -0.348 120.825 121.223 -0.083 0.000 2.072 26 L HA -0.197 4.115 4.340 -0.047 0.000 0.205 26 L C 2.169 179.010 176.870 -0.048 0.000 1.079 26 L CA 2.512 57.316 54.840 -0.060 0.000 0.752 26 L CB -0.613 41.406 42.059 -0.066 0.000 0.906 26 L HN -0.077 7.944 8.230 -0.113 0.141 0.436 27 A N -0.685 122.103 122.820 -0.052 0.000 1.883 27 A HA -0.369 3.934 4.320 -0.029 0.000 0.217 27 A C 1.751 179.318 177.584 -0.029 0.000 1.186 27 A CA 3.062 55.077 52.037 -0.037 0.000 0.624 27 A CB -0.363 18.614 19.000 -0.039 0.000 0.822 27 A HN 0.261 8.370 8.150 -0.068 0.000 0.444 28 Q N -3.055 116.725 119.800 -0.034 0.000 2.167 28 Q HA -0.309 4.018 4.340 -0.022 0.000 0.202 28 Q C 2.434 178.421 176.000 -0.022 0.000 0.970 28 Q CA 2.310 58.098 55.803 -0.027 0.000 0.855 28 Q CB -0.367 28.354 28.738 -0.030 0.000 0.911 28 Q HN -0.479 7.765 8.270 -0.043 0.000 0.438 29 Q N -1.436 118.349 119.800 -0.025 0.000 2.172 29 Q HA -0.153 4.177 4.340 -0.016 0.000 0.200 29 Q C 0.590 176.581 176.000 -0.016 0.000 0.964 29 Q CA 1.593 57.384 55.803 -0.020 0.000 0.855 29 Q CB 1.064 29.789 28.738 -0.022 0.000 0.918 29 Q HN -0.463 7.689 8.270 -0.033 0.099 0.444 30 N N -2.127 116.562 118.700 -0.018 0.000 2.762 30 N HA 0.436 5.170 4.740 -0.010 0.000 0.252 30 N C -1.393 174.112 175.510 -0.008 0.000 1.269 30 N CA -1.972 51.070 53.050 -0.014 0.000 0.799 30 N CB 1.322 39.796 38.487 -0.021 0.000 1.173 30 N HN 0.001 8.160 8.380 -0.023 0.207 0.516 31 P HA 0.063 4.562 4.420 -0.000 -0.079 0.234 31 P C -0.776 176.531 177.300 0.012 0.000 1.167 31 P CA 1.426 64.527 63.100 0.002 0.000 0.763 31 P CB 0.191 31.890 31.700 -0.000 0.000 0.835 32 D N -3.535 116.874 120.400 0.015 0.000 2.423 32 D HA 0.088 4.747 4.640 0.032 0.000 0.208 32 D C -0.677 175.653 176.300 0.049 0.000 1.068 32 D CA 0.246 54.264 54.000 0.029 0.000 0.860 32 D CB 0.772 41.585 40.800 0.022 0.000 0.992 32 D HN 0.040 8.333 8.370 0.007 0.081 0.504 33 L N -1.039 120.197 121.223 0.023 0.000 2.421 33 L HA 0.064 4.410 4.340 0.010 0.000 0.263 33 L C -0.984 175.902 176.870 0.027 0.000 1.122 33 L CA -0.237 54.597 54.840 -0.009 0.000 0.804 33 L CB 1.073 43.090 42.059 -0.069 0.000 1.150 33 L HN -0.765 7.346 8.230 0.007 0.123 0.457 34 H N -2.259 116.811 119.070 0.001 0.000 2.754 34 H HA 0.207 4.760 4.556 -0.004 0.000 0.352 34 H C 0.281 175.612 175.328 0.004 0.000 1.213 34 H CA -2.232 53.816 56.048 -0.000 0.000 1.244 34 H CB 1.916 31.678 29.762 0.000 0.000 1.843 34 H HN -0.307 7.692 8.280 -0.468 0.000 0.587 35 N N 0.837 119.607 118.700 0.117 0.000 2.100 35 N HA -0.497 4.256 4.740 0.021 0.000 0.199 35 N C 2.105 177.621 175.510 0.009 0.000 1.017 35 N CA 3.805 56.891 53.050 0.060 0.000 0.890 35 N CB -0.960 37.583 38.487 0.094 0.000 1.080 35 N HN 0.541 9.027 8.380 0.175 0.000 0.525 36 A N -0.116 122.766 122.820 0.103 0.000 2.001 36 A HA -0.377 3.979 4.320 0.060 0.000 0.224 36 A C 2.518 180.021 177.584 -0.136 0.000 1.203 36 A CA 2.908 54.965 52.037 0.034 0.000 0.667 36 A CB -0.957 18.181 19.000 0.230 0.000 0.823 36 A HN 0.305 8.634 8.150 0.299 0.000 0.473 37 E N -2.391 117.573 120.200 -0.393 0.000 2.076 37 E HA -0.181 4.046 4.350 -0.205 0.000 0.190 37 E C 2.512 179.036 176.600 -0.127 0.000 0.979 37 E CA 2.333 58.558 56.400 -0.292 0.000 0.807 37 E CB 0.050 29.499 29.700 -0.418 0.000 0.761 37 E HN -0.136 7.685 8.360 -0.671 0.137 0.454 38 L N -1.066 120.095 121.223 -0.103 0.000 2.012 38 L HA -0.305 4.012 4.340 -0.038 0.000 0.210 38 L C 2.738 179.623 176.870 0.025 0.000 1.073 38 L CA 2.749 57.567 54.840 -0.037 0.000 0.748 38 L CB -0.485 41.552 42.059 -0.037 0.000 0.891 38 L HN 0.235 8.187 8.230 -0.143 0.191 0.431 39 S N -0.591 115.143 115.700 0.058 0.000 2.380 39 S HA -0.493 4.129 4.470 0.254 0.000 0.229 39 S C 1.678 176.369 174.600 0.151 0.000 1.050 39 S CA 3.847 62.143 58.200 0.160 0.000 1.100 39 S CB -0.253 63.029 63.200 0.136 0.000 0.984 39 S HN 0.423 8.642 8.310 0.029 0.108 0.434 40 K N -0.513 119.931 120.400 0.073 0.000 2.207 40 K HA -0.389 3.967 4.320 0.061 0.000 0.208 40 K C 2.692 179.350 176.600 0.097 0.000 1.046 40 K CA 2.998 59.322 56.287 0.063 0.000 0.929 40 K CB -0.303 32.210 32.500 0.021 0.000 0.720 40 K HN -0.599 7.673 8.250 0.036 0.000 0.463 41 M N -2.620 117.042 119.600 0.103 0.000 2.447 41 M HA -0.131 4.417 4.480 0.114 0.000 0.266 41 M C 1.615 178.050 176.300 0.226 0.000 1.120 41 M CA 3.475 58.849 55.300 0.124 0.000 1.166 41 M CB 0.333 32.976 32.600 0.071 0.000 1.349 41 M HN 0.001 8.179 8.290 0.080 0.160 0.463 42 L N -1.059 120.322 121.223 0.264 0.000 2.191 42 L HA -0.329 4.293 4.340 0.470 0.000 0.212 42 L C 2.430 179.729 176.870 0.715 0.000 1.103 42 L CA 2.424 57.532 54.840 0.447 0.000 0.769 42 L CB -0.827 41.384 42.059 0.252 0.000 0.908 42 L HN -0.785 7.468 8.230 0.195 0.095 0.438 43 G N -2.307 106.813 108.800 0.534 0.000 2.404 43 G HA2 -0.244 4.099 3.960 0.639 0.000 0.213 43 G HA3 -0.244 3.863 3.960 0.245 0.000 0.213 43 G C 0.151 175.227 174.900 0.292 0.000 1.189 43 G CA 1.610 46.970 45.100 0.434 0.000 0.796 43 G HN 0.509 8.998 8.290 0.381 0.030 0.532 44 K N 0.720 121.241 120.400 0.203 0.000 2.113 44 K HA -0.393 3.982 4.320 0.092 0.000 0.208 44 K C 2.562 179.239 176.600 0.129 0.000 1.047 44 K CA 3.179 59.544 56.287 0.130 0.000 0.928 44 K CB -0.590 31.972 32.500 0.103 0.000 0.716 44 K HN -0.788 7.579 8.250 0.195 0.000 0.446 45 S N -0.570 115.260 115.700 0.216 0.000 2.436 45 S HA -0.178 4.375 4.470 0.139 0.000 0.228 45 S C 1.344 175.941 174.600 -0.004 0.000 1.014 45 S CA 3.276 61.604 58.200 0.214 0.000 0.950 45 S CB 0.001 63.480 63.200 0.466 0.000 0.784 45 S HN -0.429 8.042 8.310 0.293 0.015 0.504 46 W N 2.513 123.615 121.300 -0.331 0.000 2.423 46 W HA -0.283 3.598 4.660 -1.299 0.000 0.321 46 W C 1.041 177.369 176.519 -0.319 0.000 1.180 46 W CA 2.815 59.755 57.345 -0.675 0.000 1.322 46 W CB 0.225 29.472 29.460 -0.355 0.000 1.174 46 W HN -0.898 7.300 8.180 0.264 0.141 0.470 47 K N -2.750 117.577 120.400 -0.122 0.000 2.189 47 K HA -0.501 3.631 4.320 -0.313 0.000 0.207 47 K C 2.813 179.265 176.600 -0.246 0.000 1.046 47 K CA 3.017 59.182 56.287 -0.202 0.000 0.928 47 K CB -0.357 32.122 32.500 -0.034 0.000 0.720 47 K HN -0.087 8.272 8.250 0.182 0.000 0.458 48 A N -1.513 121.196 122.820 -0.184 0.000 1.902 48 A HA -0.184 4.068 4.320 -0.113 0.000 0.217 48 A C 0.566 178.021 177.584 -0.216 0.000 1.181 48 A CA 1.482 53.431 52.037 -0.147 0.000 0.623 48 A CB -0.316 18.642 19.000 -0.069 0.000 0.818 48 A HN -0.724 7.321 8.150 -0.128 0.029 0.443 49 L N -2.785 118.234 121.223 -0.340 0.000 2.517 49 L HA -0.198 4.011 4.340 -0.218 0.000 0.294 49 L C -0.097 176.564 176.870 -0.349 0.000 1.264 49 L CA 0.509 55.128 54.840 -0.369 0.000 0.839 49 L CB 0.363 42.054 42.059 -0.615 0.000 1.098 49 L HN -0.359 7.538 8.230 -0.397 0.095 0.525 50 T N -4.662 109.747 114.554 -0.242 0.000 2.922 50 T HA 0.145 4.374 4.350 -0.201 0.000 0.281 50 T C 0.641 175.229 174.700 -0.188 0.000 1.005 50 T CA -2.333 59.654 62.100 -0.189 0.000 0.982 50 T CB 1.798 70.600 68.868 -0.111 0.000 1.158 50 T HN -0.343 7.784 8.240 -0.189 0.000 0.566 51 L N 0.811 121.954 121.223 -0.134 0.000 1.971 51 L HA -0.338 3.933 4.340 -0.116 0.000 0.215 51 L C 1.688 178.515 176.870 -0.072 0.000 1.072 51 L CA 3.362 58.142 54.840 -0.099 0.000 0.758 51 L CB -1.172 40.848 42.059 -0.065 0.000 0.889 51 L HN 0.505 8.665 8.230 -0.116 0.000 0.433 52 A N -2.986 119.799 122.820 -0.058 0.000 1.997 52 A HA -0.277 4.019 4.320 -0.041 0.000 0.221 52 A C 1.704 179.263 177.584 -0.041 0.000 1.172 52 A CA 2.636 54.646 52.037 -0.045 0.000 0.645 52 A CB -0.994 17.984 19.000 -0.037 0.000 0.813 52 A HN 0.191 8.305 8.150 -0.060 0.000 0.454 53 E N -3.790 116.387 120.200 -0.039 0.000 2.107 53 E HA -0.156 4.224 4.350 0.051 0.000 0.191 53 E C 1.780 178.453 176.600 0.121 0.000 0.982 53 E CA 2.172 58.589 56.400 0.029 0.000 0.809 53 E CB 0.165 29.862 29.700 -0.005 0.000 0.756 53 E HN -0.264 7.920 8.360 -0.069 0.135 0.459 54 K N -1.913 118.496 120.400 0.014 0.000 2.426 54 K HA -0.068 4.561 4.320 0.515 0.000 0.193 54 K C 1.827 178.509 176.600 0.136 0.000 1.028 54 K CA 1.154 57.532 56.287 0.151 0.000 1.047 54 K CB -0.366 32.083 32.500 -0.085 0.000 0.821 54 K HN -0.259 7.828 8.250 -0.086 0.111 0.513 55 R N 0.361 120.867 120.500 0.010 0.000 2.080 55 R HA -0.255 4.092 4.340 0.012 0.000 0.236 55 R C -0.575 175.690 176.300 -0.059 0.000 1.137 55 R CA 5.244 61.333 56.100 -0.019 0.000 0.943 55 R CB -2.382 27.890 30.300 -0.046 0.000 0.846 55 R HN 0.042 8.123 8.270 -0.017 0.179 0.431 56 P HA -0.088 4.212 4.420 -0.199 0.000 0.221 56 P C 0.031 177.152 177.300 -0.297 0.000 1.150 56 P CA 2.338 65.231 63.100 -0.345 0.000 0.800 56 P CB -0.417 30.909 31.700 -0.623 0.000 0.787 57 F N -5.304 114.754 119.950 0.180 0.000 2.776 57 F HA 0.152 4.788 4.527 0.181 0.000 0.300 57 F C 0.971 176.899 175.800 0.214 0.000 1.116 57 F CA 1.442 59.585 58.000 0.238 0.000 1.375 57 F CB -0.077 39.183 39.000 0.433 0.000 1.109 57 F HN -0.684 7.395 8.300 -0.162 0.124 0.585 58 V N 0.715 120.799 119.914 0.284 0.000 2.949 58 V HA -0.201 4.073 4.120 0.257 0.000 0.245 58 V C 1.684 177.852 176.094 0.123 0.000 1.086 58 V CA 3.323 65.750 62.300 0.213 0.000 1.097 58 V CB -0.121 31.803 31.823 0.170 0.000 0.762 58 V HN 0.276 8.340 8.190 0.193 0.242 0.470 59 E N -2.529 117.718 120.200 0.078 0.000 2.481 59 E HA -0.146 4.231 4.350 0.044 0.000 0.195 59 E C 0.675 177.303 176.600 0.047 0.000 1.047 59 E CA 1.923 58.349 56.400 0.045 0.000 0.867 59 E CB -0.223 29.486 29.700 0.014 0.000 0.858 59 E HN -0.492 7.907 8.360 0.066 0.000 0.513 60 E N -1.057 119.187 120.200 0.073 0.000 2.079 60 E HA -0.031 4.348 4.350 0.047 0.000 0.191 60 E C 0.942 177.586 176.600 0.074 0.000 0.961 60 E CA 1.873 58.316 56.400 0.071 0.000 0.823 60 E CB 0.446 30.205 29.700 0.097 0.000 0.789 60 E HN -0.331 8.029 8.360 0.103 0.061 0.459 61 A N -0.200 122.681 122.820 0.102 0.000 1.978 61 A HA -0.295 4.063 4.320 0.063 0.000 0.220 61 A C 1.577 179.194 177.584 0.055 0.000 1.170 61 A CA 3.133 55.217 52.037 0.079 0.000 0.636 61 A CB -0.598 18.462 19.000 0.100 0.000 0.810 61 A HN -0.579 7.656 8.150 0.142 0.000 0.448 62 E N -2.284 117.950 120.200 0.057 0.000 2.153 62 E HA -0.332 4.037 4.350 0.032 0.000 0.194 62 E C 2.258 178.867 176.600 0.014 0.000 0.988 62 E CA 3.085 59.506 56.400 0.035 0.000 0.811 62 E CB -0.135 29.587 29.700 0.037 0.000 0.746 62 E HN -0.409 7.972 8.360 0.073 0.022 0.466 63 R N -1.667 118.844 120.500 0.018 0.000 2.093 63 R HA -0.190 4.147 4.340 -0.005 0.000 0.224 63 R C 2.795 179.097 176.300 0.003 0.000 1.101 63 R CA 2.714 58.818 56.100 0.006 0.000 0.979 63 R CB 0.031 30.338 30.300 0.011 0.000 0.877 63 R HN -0.504 7.648 8.270 0.031 0.136 0.441 64 L N -1.526 119.706 121.223 0.015 0.000 2.093 64 L HA -0.351 3.999 4.340 0.017 0.000 0.208 64 L C 1.475 178.355 176.870 0.016 0.000 1.085 64 L CA 3.068 57.918 54.840 0.017 0.000 0.755 64 L CB -0.580 41.492 42.059 0.022 0.000 0.904 64 L HN -0.493 7.669 8.230 0.024 0.082 0.435 65 R N -0.251 120.254 120.500 0.007 0.000 2.070 65 R HA -0.411 3.935 4.340 0.011 0.000 0.232 65 R C 2.211 178.495 176.300 -0.027 0.000 1.138 65 R CA 3.625 59.725 56.100 0.000 0.000 0.936 65 R CB 0.175 30.472 30.300 -0.005 0.000 0.839 65 R HN -0.237 8.039 8.270 0.010 0.000 0.429 66 V N -3.674 116.202 119.914 -0.064 0.000 2.439 66 V HA -0.556 3.435 4.120 -0.214 0.000 0.253 66 V C 1.940 177.946 176.094 -0.147 0.000 1.074 66 V CA 3.247 65.465 62.300 -0.137 0.000 1.076 66 V CB -0.610 31.151 31.823 -0.105 0.000 0.664 66 V HN -0.611 7.554 8.190 -0.041 0.000 0.461 67 Q N -0.179 119.580 119.800 -0.069 0.000 1.967 67 Q HA -0.437 3.924 4.340 -0.076 -0.067 0.202 67 Q C 2.287 178.244 176.000 -0.072 0.000 0.985 67 Q CA 3.075 58.844 55.803 -0.056 0.000 0.839 67 Q CB -0.241 28.492 28.738 -0.009 0.000 0.906 67 Q HN -0.644 7.478 8.270 -0.038 0.125 0.423 68 H N -0.544 118.465 119.070 -0.101 0.000 2.501 68 H HA -0.365 4.172 4.556 -0.032 0.000 0.296 68 H C 1.128 176.280 175.328 -0.295 0.000 1.115 68 H CA 3.408 59.404 56.048 -0.087 0.000 1.242 68 H CB 0.068 29.825 29.762 -0.009 0.000 1.363 68 H HN -0.670 7.674 8.280 0.107 0.000 0.537 69 M N -4.847 114.540 119.600 -0.354 0.000 2.248 69 M HA -0.199 3.794 4.480 -0.811 0.000 0.265 69 M C 2.438 178.465 176.300 -0.455 0.000 1.079 69 M CA 3.124 58.072 55.300 -0.587 0.000 1.150 69 M CB 0.492 32.620 32.600 -0.787 0.000 1.366 69 M HN -0.783 7.217 8.290 -0.204 0.167 0.433 70 Q N 0.438 120.064 119.800 -0.289 0.000 2.173 70 Q HA -0.365 3.936 4.340 -0.065 0.000 0.208 70 Q C 1.934 177.867 176.000 -0.113 0.000 0.989 70 Q CA 2.754 58.476 55.803 -0.135 0.000 0.872 70 Q CB -0.804 27.878 28.738 -0.093 0.000 0.909 70 Q HN 0.131 8.138 8.270 -0.274 0.099 0.420 71 D N 0.184 120.470 120.400 -0.189 0.000 2.144 71 D HA -0.170 4.453 4.640 -0.028 0.000 0.199 71 D C 0.062 176.368 176.300 0.010 0.000 0.984 71 D CA 2.227 56.178 54.000 -0.080 0.000 0.834 71 D CB 0.546 41.319 40.800 -0.046 0.000 0.955 71 D HN -0.480 7.715 8.370 -0.266 0.015 0.465 72 H N -7.433 111.626 119.070 -0.018 0.000 2.934 72 H HA 0.390 4.959 4.556 0.023 0.000 0.340 72 H C -2.474 172.951 175.328 0.161 0.000 1.008 72 H CA -3.108 52.959 56.048 0.032 0.000 1.317 72 H CB 0.570 30.325 29.762 -0.012 0.000 1.670 72 H HN -0.350 7.413 8.280 -0.641 0.132 0.516 73 P HA -0.105 4.419 4.420 0.173 0.000 0.239 73 P C -0.198 177.010 177.300 -0.154 0.000 1.184 73 P CA 0.412 63.523 63.100 0.019 0.000 0.760 73 P CB 0.284 31.956 31.700 -0.047 0.000 0.884 74 N N 1.048 119.819 118.700 0.118 0.000 2.906 74 N HA -0.141 4.586 4.740 -0.021 0.000 0.282 74 N C -0.909 174.709 175.510 0.180 0.000 1.293 74 N CA 1.244 54.354 53.050 0.100 0.000 1.059 74 N CB -1.463 37.108 38.487 0.141 0.000 1.388 74 N HN 0.336 8.757 8.380 0.261 0.116 0.533 75 Y N -3.307 117.046 120.300 0.087 0.000 2.846 75 Y HA 0.246 4.856 4.550 0.101 0.000 0.258 75 Y C -0.599 175.329 175.900 0.046 0.000 1.077 75 Y CA 0.078 58.222 58.100 0.074 0.000 1.270 75 Y CB 1.204 39.692 38.460 0.046 0.000 1.476 75 Y HN 0.123 7.998 8.280 -0.490 0.111 0.460 76 K N -0.141 119.908 120.400 -0.585 0.000 2.575 76 K HA 0.103 4.335 4.320 -0.147 0.000 0.271 76 K C -2.031 174.319 176.600 -0.418 0.000 1.013 76 K CA 0.621 56.764 56.287 -0.240 0.000 0.939 76 K CB 1.621 34.214 32.500 0.155 0.000 1.328 76 K HN -0.392 6.663 8.250 -1.992 0.000 0.450 77 S N 3.296 118.847 115.700 -0.249 0.000 2.614 77 S HA 0.206 4.598 4.470 -0.131 0.000 0.275 77 S C -0.922 173.629 174.600 -0.083 0.000 1.161 77 S CA 0.385 58.480 58.200 -0.175 0.000 0.969 77 S CB 0.559 63.626 63.200 -0.222 0.000 1.059 77 S HN 0.352 8.554 8.310 -0.180 0.000 0.482 78 G N 4.670 113.445 108.800 -0.042 0.000 2.496 78 G HA2 -0.059 3.887 3.960 -0.023 0.000 0.220 78 G HA3 -0.059 3.886 3.960 -0.025 0.000 0.220 78 G C -2.318 172.578 174.900 -0.006 0.000 3.253 78 G CA -0.477 44.609 45.100 -0.023 0.000 0.843 78 G HN 0.135 8.406 8.290 -0.031 0.000 0.512 79 P HA 0.186 4.613 4.420 0.012 0.000 0.288 79 P C -0.870 176.432 177.300 0.005 0.000 1.291 79 P CA -0.924 62.180 63.100 0.006 0.000 0.766 79 P CB 0.887 32.591 31.700 0.008 0.000 1.242 80 S N -0.432 115.272 115.700 0.007 0.000 2.565 80 S HA 0.223 4.696 4.470 0.004 0.000 0.290 80 S C -0.369 174.233 174.600 0.004 0.000 1.150 80 S CA 0.111 58.314 58.200 0.005 0.000 1.058 80 S CB 0.397 63.602 63.200 0.007 0.000 1.032 80 S HN 0.067 8.382 8.310 0.009 0.000 0.510 81 S N 1.089 116.791 115.700 0.003 0.000 2.547 81 S HA 0.251 4.723 4.470 0.003 0.000 0.270 81 S C -0.440 174.162 174.600 0.002 0.000 1.150 81 S CA -0.347 57.854 58.200 0.002 0.000 0.850 81 S CB 1.167 64.367 63.200 0.001 0.000 1.118 81 S HN -0.021 8.291 8.310 0.003 0.000 0.461 82 G N 0.000 108.801 108.800 0.002 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 82 G CA 0.000 45.101 45.100 0.002 0.000 0.502 82 G HN 0.000 8.291 8.290 0.002 0.000 0.925