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 2k4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKGIGLNEV EIKSKVKVIG IVPESKVRRK IMDMGIVRGT EIYIEGKAPM DATA SEQUENCE GDPIALRLRG YSLSLRKSEA KDILVEVLLE HHHHHH 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 M HA 0.000 4.483 4.480 0.006 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 T N -0.346 114.210 114.554 0.005 0.000 2.681 2 T HA 0.275 4.627 4.350 0.003 0.000 0.296 2 T C -1.102 173.599 174.700 0.002 0.000 1.157 2 T CA -1.677 60.425 62.100 0.003 0.000 1.025 2 T CB 1.907 70.777 68.868 0.004 0.000 1.441 2 T HN -0.114 8.129 8.240 0.005 0.000 0.504 3 K N 2.598 122.999 120.400 0.001 0.000 2.382 3 K HA -0.031 4.290 4.320 0.001 0.000 0.286 3 K C 0.750 177.350 176.600 0.000 0.000 1.062 3 K CA -0.299 55.989 56.287 0.001 0.000 1.000 3 K CB -0.472 32.027 32.500 -0.000 0.000 0.954 3 K HN 0.119 8.369 8.250 0.001 0.000 0.470 4 G N 2.535 111.335 108.800 0.001 0.000 2.442 4 G HA2 0.163 4.252 3.960 0.002 0.000 0.249 4 G HA3 0.163 4.124 3.960 0.002 0.000 0.249 4 G C -0.987 173.913 174.900 -0.000 0.000 1.263 4 G CA -0.414 44.686 45.100 0.001 0.000 0.846 4 G HN 0.019 8.310 8.290 0.001 0.000 0.555 5 I N -1.333 119.237 120.570 -0.001 0.000 3.076 5 I HA 0.410 4.579 4.170 -0.002 0.000 0.313 5 I C -1.258 174.858 176.117 -0.001 0.000 1.053 5 I CA -2.191 59.107 61.300 -0.002 0.000 1.048 5 I CB 2.440 40.437 38.000 -0.005 0.000 1.264 5 I HN 0.143 8.353 8.210 0.000 0.000 0.498 6 G N -2.050 106.748 108.800 -0.003 0.000 2.444 6 G HA2 0.234 4.428 3.960 -0.000 0.000 0.268 6 G HA3 0.234 4.193 3.960 -0.002 0.000 0.268 6 G C 0.085 174.984 174.900 -0.003 0.000 1.203 6 G CA -0.845 44.254 45.100 -0.002 0.000 0.835 6 G HN 0.440 9.151 8.290 -0.004 -0.423 0.543 7 L N 3.120 124.342 121.223 -0.002 0.000 2.353 7 L HA -0.248 4.090 4.340 -0.003 0.000 0.220 7 L C 0.863 177.729 176.870 -0.007 0.000 1.133 7 L CA 1.985 56.823 54.840 -0.003 0.000 0.798 7 L CB 0.233 42.292 42.059 -0.000 0.000 0.922 7 L HN 0.175 8.405 8.230 0.000 0.000 0.445 8 N N -3.306 115.390 118.700 -0.006 0.000 2.494 8 N HA -0.203 4.532 4.740 -0.009 0.000 0.182 8 N C 0.593 176.097 175.510 -0.010 0.000 1.076 8 N CA 1.921 54.966 53.050 -0.008 0.000 0.908 8 N CB -0.157 38.327 38.487 -0.005 0.000 0.967 8 N HN -0.466 7.854 8.380 -0.004 0.057 0.449 9 E N -2.078 118.116 120.200 -0.010 0.000 2.476 9 E HA 0.050 4.393 4.350 -0.012 0.000 0.196 9 E C -0.569 176.022 176.600 -0.016 0.000 1.029 9 E CA -0.440 55.953 56.400 -0.012 0.000 0.896 9 E CB 0.380 30.073 29.700 -0.011 0.000 1.012 9 E HN -0.229 7.931 8.360 -0.009 0.195 0.475 10 V N -0.516 119.388 119.914 -0.016 0.000 2.966 10 V HA 0.134 4.242 4.120 -0.021 0.000 0.317 10 V C -0.838 175.241 176.094 -0.025 0.000 1.070 10 V CA -1.791 60.497 62.300 -0.020 0.000 1.008 10 V CB 1.388 33.201 31.823 -0.016 0.000 1.070 10 V HN -0.790 7.311 8.190 -0.015 0.080 0.457 11 E N 1.130 121.313 120.200 -0.028 0.000 2.390 11 E HA 0.181 4.514 4.350 -0.029 0.000 0.249 11 E C -0.972 175.600 176.600 -0.046 0.000 0.981 11 E CA -1.782 54.600 56.400 -0.030 0.000 0.860 11 E CB 2.866 32.554 29.700 -0.020 0.000 1.278 11 E HN -0.057 8.287 8.360 -0.027 0.000 0.416 12 I N -5.163 115.379 120.570 -0.048 0.000 2.836 12 I HA -0.049 4.053 4.170 -0.115 0.000 0.285 12 I C 0.327 176.381 176.117 -0.103 0.000 1.174 12 I CA 0.530 61.780 61.300 -0.084 0.000 1.405 12 I CB 0.296 38.260 38.000 -0.061 0.000 1.385 12 I HN -0.121 8.071 8.210 -0.030 0.000 0.594 13 K N -0.962 119.302 120.400 -0.227 0.000 3.148 13 K HA -0.405 3.667 4.320 -0.698 -0.171 0.267 13 K C -1.529 175.034 176.600 -0.062 0.000 0.996 13 K CA 0.996 57.122 56.287 -0.269 0.000 0.737 13 K CB -2.694 29.761 32.500 -0.076 0.000 1.308 13 K HN 0.198 8.178 8.250 -0.296 0.093 0.470 14 S N -2.041 113.609 115.700 -0.084 0.000 2.568 14 S HA 0.268 4.817 4.470 0.132 0.000 0.293 14 S C -2.020 172.665 174.600 0.140 0.000 1.089 14 S CA -0.810 57.428 58.200 0.064 0.000 0.945 14 S CB 3.129 66.343 63.200 0.023 0.000 1.077 14 S HN -0.501 7.687 8.310 -0.204 0.000 0.485 15 K N 2.579 123.086 120.400 0.177 0.000 2.274 15 K HA 0.822 5.506 4.320 0.222 -0.231 0.262 15 K C -0.634 176.019 176.600 0.088 0.000 0.961 15 K CA -1.293 55.098 56.287 0.173 0.000 0.833 15 K CB 1.788 34.377 32.500 0.149 0.000 1.102 15 K HN 0.212 8.549 8.250 0.145 0.000 0.436 16 V N -2.349 117.607 119.914 0.069 0.000 3.007 16 V HA 0.864 5.129 4.120 0.037 -0.123 0.311 16 V C -2.357 173.756 176.094 0.032 0.000 1.120 16 V CA -3.168 59.156 62.300 0.040 0.000 0.980 16 V CB 4.296 36.136 31.823 0.027 0.000 1.033 16 V HN 0.682 8.922 8.190 0.084 0.000 0.429 17 K N 2.629 123.042 120.400 0.022 0.000 2.164 17 K HA 0.522 4.992 4.320 0.015 -0.140 0.258 17 K C -0.818 175.788 176.600 0.011 0.000 0.951 17 K CA -2.704 53.592 56.287 0.015 0.000 0.844 17 K CB 3.512 36.019 32.500 0.011 0.000 1.099 17 K HN 0.223 8.485 8.250 0.020 0.000 0.435 18 V N 8.068 127.987 119.914 0.008 0.000 2.364 18 V HA -0.097 4.027 4.120 0.007 0.000 0.252 18 V C 0.368 176.465 176.094 0.005 0.000 1.075 18 V CA 1.030 63.334 62.300 0.007 0.000 1.033 18 V CB -1.382 30.445 31.823 0.006 0.000 1.116 18 V HN 0.513 8.707 8.190 0.007 0.000 0.488 19 I N 6.901 127.474 120.570 0.005 0.000 2.113 19 I HA -0.330 3.843 4.170 0.004 0.000 0.238 19 I C 0.647 176.766 176.117 0.004 0.000 1.070 19 I CA 2.119 63.422 61.300 0.004 0.000 1.332 19 I CB 0.232 38.234 38.000 0.004 0.000 1.044 19 I HN -0.186 8.028 8.210 0.006 0.000 0.402 20 G N -3.667 105.135 108.800 0.004 0.000 2.606 20 G HA2 0.227 4.189 3.960 0.004 0.000 0.300 20 G HA3 0.227 4.189 3.960 0.004 0.000 0.300 20 G C -3.282 171.620 174.900 0.005 0.000 1.360 20 G CA -0.535 44.568 45.100 0.004 0.000 0.783 20 G HN -0.502 7.791 8.290 0.004 0.000 0.484 21 I N -2.054 118.519 120.570 0.005 0.000 3.002 21 I HA 0.579 4.883 4.170 0.005 -0.131 0.310 21 I C -0.648 175.472 176.117 0.004 0.000 1.087 21 I CA -2.171 59.132 61.300 0.005 0.000 1.017 21 I CB 4.503 42.506 38.000 0.006 0.000 1.226 21 I HN 0.104 8.317 8.210 0.004 0.000 0.443 22 V N 4.160 124.077 119.914 0.004 0.000 2.284 22 V HA 0.297 4.419 4.120 0.003 0.000 0.260 22 V C -1.785 174.312 176.094 0.004 0.000 1.084 22 V CA -2.792 59.510 62.300 0.003 0.000 0.894 22 V CB -0.322 31.503 31.823 0.003 0.000 1.119 22 V HN -0.009 8.348 8.190 0.005 -0.165 0.484 23 P HA -0.001 4.422 4.420 0.004 0.000 0.271 23 P C -0.604 176.698 177.300 0.003 0.000 1.233 23 P CA 0.249 63.351 63.100 0.004 0.000 0.789 23 P CB 0.866 32.568 31.700 0.004 0.000 0.951 24 E N -2.142 118.060 120.200 0.004 0.000 3.673 24 E HA -0.313 4.039 4.350 0.003 0.000 0.309 24 E C -0.131 176.470 176.600 0.003 0.000 0.819 24 E CA 1.199 57.601 56.400 0.003 0.000 1.111 24 E CB -0.567 29.135 29.700 0.003 0.000 1.561 24 E HN 0.450 8.812 8.360 0.004 0.000 0.450 25 S N -1.446 114.256 115.700 0.004 0.000 2.607 25 S HA -0.181 4.291 4.470 0.003 0.000 0.224 25 S C 0.732 175.335 174.600 0.004 0.000 0.969 25 S CA 1.721 59.923 58.200 0.003 0.000 0.927 25 S CB 0.390 63.592 63.200 0.004 0.000 0.772 25 S HN -0.190 8.026 8.310 0.004 0.096 0.533 26 K N -1.344 119.059 120.400 0.004 0.000 5.503 26 K HA -0.367 3.956 4.320 0.005 0.000 0.447 26 K C 0.407 177.010 176.600 0.005 0.000 0.396 26 K CA 2.512 58.802 56.287 0.004 0.000 1.904 26 K CB -1.559 30.944 32.500 0.004 0.000 0.786 26 K HN 0.080 8.238 8.250 0.004 0.094 0.639 27 V N -4.151 115.766 119.914 0.005 0.000 2.913 27 V HA -0.374 3.750 4.120 0.007 0.000 0.260 27 V C 0.902 177.001 176.094 0.008 0.000 1.098 27 V CA 2.493 64.797 62.300 0.007 0.000 1.121 27 V CB -0.386 31.441 31.823 0.006 0.000 0.714 27 V HN -0.111 7.980 8.190 0.005 0.102 0.487 28 R N 0.687 121.191 120.500 0.007 0.000 2.105 28 R HA -0.370 3.975 4.340 0.008 0.000 0.239 28 R C 1.544 177.850 176.300 0.009 0.000 1.135 28 R CA 3.094 59.199 56.100 0.008 0.000 0.967 28 R CB -0.949 29.355 30.300 0.006 0.000 0.861 28 R HN 0.270 8.579 8.270 0.006 -0.036 0.442 29 R N -1.124 119.381 120.500 0.009 0.000 2.073 29 R HA -0.229 4.117 4.340 0.010 0.000 0.234 29 R C 1.787 178.094 176.300 0.012 0.000 1.134 29 R CA 2.749 58.855 56.100 0.010 0.000 0.952 29 R CB -0.674 29.631 30.300 0.008 0.000 0.850 29 R HN -0.395 7.762 8.270 0.008 0.118 0.433 30 K N -0.102 120.305 120.400 0.012 0.000 2.032 30 K HA -0.312 4.017 4.320 0.014 0.000 0.209 30 K C 2.443 179.055 176.600 0.019 0.000 1.048 30 K CA 3.485 59.781 56.287 0.014 0.000 0.927 30 K CB -0.400 32.107 32.500 0.012 0.000 0.712 30 K HN -0.900 7.277 8.250 0.010 0.079 0.441 31 I N -0.498 120.082 120.570 0.018 0.000 2.163 31 I HA -0.546 3.639 4.170 0.025 0.000 0.243 31 I C 2.088 178.219 176.117 0.024 0.000 1.085 31 I CA 3.839 65.151 61.300 0.021 0.000 1.347 31 I CB -0.069 37.941 38.000 0.016 0.000 1.044 31 I HN 0.325 8.438 8.210 0.014 0.105 0.408 32 M N 0.432 120.044 119.600 0.020 0.000 2.159 32 M HA -0.205 4.507 4.480 0.021 -0.220 0.263 32 M C 3.037 179.353 176.300 0.027 0.000 1.063 32 M CA 1.845 57.157 55.300 0.021 0.000 1.110 32 M CB -0.978 31.632 32.600 0.016 0.000 1.374 32 M HN -0.355 7.945 8.290 0.017 0.000 0.411 33 D N 0.783 121.199 120.400 0.025 0.000 2.178 33 D HA -0.249 4.406 4.640 0.026 0.000 0.202 33 D C 1.573 177.897 176.300 0.040 0.000 0.974 33 D CA 2.702 56.718 54.000 0.027 0.000 0.841 33 D CB 0.209 41.021 40.800 0.020 0.000 0.953 33 D HN 0.266 8.453 8.370 0.021 0.195 0.478 34 M N -3.393 116.236 119.600 0.047 0.000 2.460 34 M HA -0.136 4.388 4.480 0.072 0.000 0.263 34 M C -0.103 176.261 176.300 0.108 0.000 1.071 34 M CA 0.324 55.669 55.300 0.074 0.000 1.096 34 M CB 0.730 33.372 32.600 0.070 0.000 1.408 34 M HN -0.499 7.705 8.290 0.039 0.109 0.463 35 G N -3.835 105.010 108.800 0.075 0.000 2.148 35 G HA2 -0.331 3.664 3.960 0.058 0.000 0.203 35 G HA3 -0.331 3.695 3.960 0.109 0.000 0.203 35 G C -0.521 174.402 174.900 0.038 0.000 0.993 35 G CA -0.440 44.703 45.100 0.071 0.000 0.661 35 G HN -0.479 7.660 8.290 0.055 0.184 0.518 36 I N 2.345 122.934 120.570 0.032 0.000 2.342 36 I HA -0.032 4.141 4.170 0.005 0.000 0.291 36 I C -1.216 174.908 176.117 0.012 0.000 1.010 36 I CA 0.385 61.695 61.300 0.016 0.000 1.308 36 I CB -0.031 37.980 38.000 0.018 0.000 1.400 36 I HN -0.654 7.580 8.210 0.040 0.000 0.488 37 V N 2.218 122.135 119.914 0.006 0.000 3.141 37 V HA 0.512 4.637 4.120 0.008 0.000 0.312 37 V C -1.204 174.892 176.094 0.003 0.000 1.157 37 V CA -3.072 59.231 62.300 0.005 0.000 1.041 37 V CB 3.838 35.663 31.823 0.005 0.000 1.071 37 V HN 0.250 8.440 8.190 0.001 0.000 0.441 38 R N 3.082 123.584 120.500 0.003 0.000 2.457 38 R HA -0.342 4.138 4.340 0.003 -0.138 0.335 38 R C 0.601 176.901 176.300 0.001 0.000 1.003 38 R CA 1.642 57.743 56.100 0.003 0.000 1.003 38 R CB -1.003 29.299 30.300 0.003 0.000 0.950 38 R HN 0.388 8.661 8.270 0.004 0.000 0.428 39 G N 7.659 116.459 108.800 0.000 0.000 2.229 39 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.189 39 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.189 39 G C -0.119 174.778 174.900 -0.005 0.000 1.000 39 G CA -0.627 44.472 45.100 -0.002 0.000 0.663 39 G HN 0.474 8.765 8.290 0.001 0.000 0.493 40 T N 3.754 118.305 114.554 -0.006 0.000 2.918 40 T HA -0.148 4.191 4.350 -0.018 0.000 0.302 40 T C -0.989 173.707 174.700 -0.006 0.000 1.045 40 T CA 1.382 63.474 62.100 -0.012 0.000 1.114 40 T CB 0.811 69.669 68.868 -0.016 0.000 0.965 40 T HN -0.274 7.964 8.240 -0.004 0.000 0.540 41 E N 3.665 123.860 120.200 -0.009 0.000 2.197 41 E HA 0.407 4.888 4.350 0.013 -0.123 0.281 41 E C -1.258 175.355 176.600 0.021 0.000 0.995 41 E CA -0.397 56.007 56.400 0.006 0.000 0.808 41 E CB 1.479 31.177 29.700 -0.003 0.000 1.093 41 E HN 0.244 8.591 8.360 -0.021 0.000 0.394 42 I N 2.565 123.162 120.570 0.045 0.000 2.339 42 I HA 0.129 4.330 4.170 0.052 0.000 0.290 42 I C -1.807 174.391 176.117 0.135 0.000 0.994 42 I CA -2.508 58.829 61.300 0.062 0.000 1.191 42 I CB 0.752 38.773 38.000 0.035 0.000 1.343 42 I HN 0.912 9.043 8.210 0.043 0.105 0.458 43 Y N 9.532 129.822 120.300 -0.016 0.000 2.356 43 Y HA 0.433 5.148 4.550 -0.007 -0.169 0.334 43 Y C -1.434 174.464 175.900 -0.004 0.000 0.958 43 Y CA -2.759 55.335 58.100 -0.010 0.000 1.196 43 Y CB 1.744 40.195 38.460 -0.014 0.000 1.137 43 Y HN -0.087 8.297 8.280 0.173 0.000 0.485 44 I N 8.630 129.001 120.570 -0.333 0.000 2.452 44 I HA -0.036 4.125 4.170 -0.190 -0.106 0.287 44 I C -0.465 175.317 176.117 -0.557 0.000 1.079 44 I CA -0.584 60.522 61.300 -0.323 0.000 1.387 44 I CB -1.804 36.078 38.000 -0.196 0.000 1.404 44 I HN 0.396 8.466 8.210 -0.233 0.000 0.522 45 E N 8.453 128.449 120.200 -0.339 0.000 2.042 45 E HA -0.032 4.070 4.350 -0.413 0.000 0.189 45 E C 0.055 176.549 176.600 -0.177 0.000 0.974 45 E CA 0.986 57.223 56.400 -0.271 0.000 0.806 45 E CB 1.585 31.223 29.700 -0.104 0.000 0.769 45 E HN 0.670 8.802 8.360 -0.205 0.105 0.451 46 G N -4.484 104.245 108.800 -0.117 0.000 2.495 46 G HA2 0.174 4.085 3.960 -0.082 0.000 0.294 46 G HA3 0.174 4.101 3.960 -0.056 0.000 0.294 46 G C -3.073 171.795 174.900 -0.053 0.000 1.397 46 G CA -0.011 45.044 45.100 -0.076 0.000 0.790 46 G HN -0.858 7.367 8.290 -0.108 0.000 0.486 47 K N -1.767 118.611 120.400 -0.036 0.000 2.281 47 K HA 0.319 4.623 4.320 -0.026 0.000 0.242 47 K C -0.824 175.766 176.600 -0.016 0.000 0.971 47 K CA -1.803 54.469 56.287 -0.025 0.000 0.834 47 K CB 2.906 35.393 32.500 -0.021 0.000 1.181 47 K HN 0.142 8.373 8.250 -0.032 0.000 0.435 48 A N 1.863 124.676 122.820 -0.012 0.000 2.406 48 A HA 0.271 4.587 4.320 -0.007 0.000 0.243 48 A C -0.142 177.439 177.584 -0.006 0.000 1.082 48 A CA -1.291 50.741 52.037 -0.007 0.000 0.786 48 A CB -0.917 18.080 19.000 -0.005 0.000 1.029 48 A HN 0.369 8.512 8.150 -0.012 0.000 0.495 49 P HA -0.177 4.242 4.420 -0.001 0.000 0.226 49 P C -0.850 176.449 177.300 -0.001 0.000 1.146 49 P CA 2.100 65.199 63.100 -0.002 0.000 0.773 49 P CB -0.002 31.697 31.700 -0.001 0.000 0.772 50 M N -5.066 114.533 119.600 -0.002 0.000 2.428 50 M HA 0.148 4.628 4.480 -0.001 0.000 0.239 50 M C 0.647 176.946 176.300 -0.002 0.000 1.121 50 M CA -0.864 54.435 55.300 -0.002 0.000 1.019 50 M CB -0.643 31.956 32.600 -0.002 0.000 1.485 50 M HN -0.451 7.761 8.290 -0.003 0.077 0.484 51 G N 0.429 109.227 108.800 -0.004 0.000 2.253 51 G HA2 -0.396 3.560 3.960 -0.006 0.000 0.251 51 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.251 51 G C -1.715 173.181 174.900 -0.006 0.000 0.998 51 G CA 0.315 45.411 45.100 -0.005 0.000 0.621 51 G HN 0.172 8.261 8.290 -0.004 0.198 0.524 52 D N -0.624 119.773 120.400 -0.005 0.000 2.927 52 D HA 0.320 4.956 4.640 -0.006 0.000 0.219 52 D C -2.266 174.032 176.300 -0.003 0.000 1.248 52 D CA -3.207 50.790 54.000 -0.005 0.000 0.861 52 D CB 2.307 43.105 40.800 -0.003 0.000 1.677 52 D HN -0.661 7.594 8.370 -0.004 0.113 0.511 53 P HA 0.207 4.625 4.420 -0.003 0.000 0.323 53 P C -1.521 175.775 177.300 -0.007 0.000 1.309 53 P CA -0.616 62.482 63.100 -0.004 0.000 0.739 53 P CB 1.809 33.509 31.700 -0.001 0.000 1.454 54 I N -3.752 116.813 120.570 -0.008 0.000 2.603 54 I HA 0.237 4.395 4.170 -0.019 0.000 0.300 54 I C -0.950 175.159 176.117 -0.013 0.000 1.017 54 I CA -1.436 59.855 61.300 -0.015 0.000 1.098 54 I CB 3.232 41.221 38.000 -0.019 0.000 1.279 54 I HN 0.381 8.588 8.210 -0.004 0.000 0.437 55 A N 5.479 128.285 122.820 -0.023 0.000 2.252 55 A HA 0.358 4.677 4.320 -0.002 0.000 0.309 55 A C -2.017 175.548 177.584 -0.031 0.000 1.285 55 A CA -1.123 50.904 52.037 -0.018 0.000 0.900 55 A CB 0.829 19.817 19.000 -0.019 0.000 1.157 55 A HN 1.070 9.093 8.150 -0.033 0.108 0.536 56 L N 3.656 124.877 121.223 -0.003 0.000 2.333 56 L HA 0.646 5.090 4.340 -0.038 -0.128 0.269 56 L C -0.991 175.903 176.870 0.040 0.000 1.010 56 L CA -0.651 54.190 54.840 0.000 0.000 0.818 56 L CB 4.268 46.335 42.059 0.014 0.000 1.306 56 L HN 0.959 9.091 8.230 0.016 0.108 0.430 57 R N 2.130 122.668 120.500 0.063 0.000 2.422 57 R HA 0.570 5.133 4.340 0.077 -0.177 0.307 57 R C -2.053 174.278 176.300 0.053 0.000 1.004 57 R CA -1.325 54.830 56.100 0.090 0.000 0.882 57 R CB 1.602 32.003 30.300 0.167 0.000 1.164 57 R HN 0.830 9.024 8.270 0.056 0.110 0.489 58 L N 0.046 121.247 121.223 -0.036 0.000 2.409 58 L HA 0.796 5.096 4.340 -0.066 0.000 0.255 58 L C 0.070 176.759 176.870 -0.302 0.000 1.027 58 L CA -2.003 52.777 54.840 -0.098 0.000 0.834 58 L CB 3.126 45.160 42.059 -0.041 0.000 1.426 58 L HN 0.009 8.215 8.230 -0.039 0.000 0.411 59 R N 0.680 121.017 120.500 -0.272 0.000 1.364 59 R HA -0.372 3.836 4.340 -0.219 0.000 0.054 59 R C -0.430 175.610 176.300 -0.433 0.000 0.950 59 R CA 2.461 58.332 56.100 -0.381 0.000 1.972 59 R CB -0.466 29.493 30.300 -0.570 0.000 0.282 59 R HN 1.061 9.234 8.270 -0.162 0.000 0.723 60 G N -2.367 106.042 108.800 -0.653 0.000 4.589 60 G HA2 -0.053 3.791 3.960 -0.193 0.000 0.218 60 G HA3 -0.053 3.756 3.960 -0.251 0.000 0.218 60 G C -1.687 173.089 174.900 -0.206 0.000 0.678 60 G CA 0.121 45.014 45.100 -0.345 0.000 0.859 60 G HN 0.268 7.914 8.290 -0.930 0.086 0.650 61 Y N -2.273 118.041 120.300 0.023 0.000 2.588 61 Y HA 0.406 4.970 4.550 0.023 0.000 0.343 61 Y C -1.944 173.974 175.900 0.031 0.000 1.065 61 Y CA -3.217 54.897 58.100 0.023 0.000 1.038 61 Y CB 1.164 39.633 38.460 0.016 0.000 1.297 61 Y HN -0.459 7.291 8.280 -0.883 0.000 0.467 62 S N 2.590 118.426 115.700 0.226 0.000 2.537 62 S HA 0.620 5.351 4.470 0.128 -0.185 0.275 62 S C -0.833 173.859 174.600 0.152 0.000 1.272 62 S CA 0.108 58.399 58.200 0.151 0.000 1.050 62 S CB 0.539 63.800 63.200 0.102 0.000 0.961 62 S HN 0.109 8.544 8.310 0.209 0.000 0.496 63 L N 0.477 121.772 121.223 0.121 0.000 2.710 63 L HA 0.501 4.878 4.340 0.061 0.000 0.260 63 L C -1.904 174.999 176.870 0.055 0.000 0.993 63 L CA -0.964 53.927 54.840 0.086 0.000 0.877 63 L CB 2.315 44.439 42.059 0.109 0.000 1.461 63 L HN 0.755 8.942 8.230 0.105 0.106 0.413 64 S N 1.237 116.957 115.700 0.034 0.000 2.429 64 S HA 0.713 5.350 4.470 0.017 -0.157 0.302 64 S C -1.080 173.532 174.600 0.020 0.000 1.115 64 S CA -1.161 57.051 58.200 0.020 0.000 1.095 64 S CB 0.332 63.539 63.200 0.011 0.000 0.987 64 S HN 0.139 8.467 8.310 0.030 0.000 0.474 65 L N 5.733 126.966 121.223 0.017 0.000 2.322 65 L HA 0.290 4.640 4.340 0.016 0.000 0.269 65 L C -0.929 175.945 176.870 0.007 0.000 1.012 65 L CA -1.738 53.111 54.840 0.015 0.000 0.815 65 L CB 3.080 45.151 42.059 0.019 0.000 1.295 65 L HN 0.229 8.468 8.230 0.014 0.000 0.438 66 R N 0.415 120.918 120.500 0.006 0.000 2.528 66 R HA 0.200 4.541 4.340 0.001 0.000 0.271 66 R C 1.198 177.499 176.300 0.001 0.000 1.056 66 R CA -0.965 55.137 56.100 0.003 0.000 1.117 66 R CB 0.693 30.995 30.300 0.003 0.000 1.085 66 R HN 0.595 9.202 8.270 0.008 -0.333 0.530 67 K N 2.042 122.441 120.400 -0.001 0.000 2.211 67 K HA -0.330 3.988 4.320 -0.003 0.000 0.204 67 K C 1.499 178.098 176.600 -0.000 0.000 1.047 67 K CA 2.957 59.243 56.287 -0.002 0.000 0.935 67 K CB -0.312 32.186 32.500 -0.003 0.000 0.728 67 K HN 0.687 9.410 8.250 -0.001 -0.474 0.452 68 S N -0.971 114.730 115.700 0.001 0.000 2.359 68 S HA -0.296 4.175 4.470 0.001 0.000 0.224 68 S C 1.774 176.375 174.600 0.003 0.000 1.035 68 S CA 3.625 61.826 58.200 0.002 0.000 1.018 68 S CB -0.493 62.709 63.200 0.002 0.000 0.876 68 S HN 0.246 8.533 8.310 0.001 0.023 0.448 69 E N 0.529 120.731 120.200 0.004 0.000 2.072 69 E HA -0.199 4.155 4.350 0.006 0.000 0.191 69 E C 2.246 178.849 176.600 0.005 0.000 0.985 69 E CA 2.651 59.055 56.400 0.006 0.000 0.801 69 E CB -0.281 29.424 29.700 0.010 0.000 0.750 69 E HN -0.746 7.538 8.360 0.004 0.078 0.452 70 A N -0.614 122.208 122.820 0.004 0.000 2.070 70 A HA -0.202 4.120 4.320 0.003 0.000 0.220 70 A C 1.564 179.148 177.584 0.001 0.000 1.159 70 A CA 2.637 54.675 52.037 0.002 0.000 0.656 70 A CB -0.730 18.269 19.000 -0.002 0.000 0.800 70 A HN 0.034 8.186 8.150 0.003 0.000 0.453 71 K N -4.849 115.551 120.400 0.001 0.000 2.366 71 K HA -0.168 4.151 4.320 -0.001 0.000 0.198 71 K C 0.539 177.140 176.600 0.001 0.000 1.044 71 K CA 1.864 58.151 56.287 0.000 0.000 0.973 71 K CB -0.029 32.471 32.500 -0.000 0.000 0.767 71 K HN -0.407 7.676 8.250 0.001 0.168 0.475 72 D N -2.616 117.786 120.400 0.003 0.000 2.360 72 D HA 0.063 4.704 4.640 0.003 0.000 0.210 72 D C -0.639 175.664 176.300 0.004 0.000 1.047 72 D CA 0.689 54.691 54.000 0.003 0.000 0.854 72 D CB 1.827 42.630 40.800 0.004 0.000 0.936 72 D HN -0.449 7.747 8.370 0.003 0.176 0.514 73 I N -0.544 120.028 120.570 0.004 0.000 2.315 73 I HA 0.005 4.179 4.170 0.005 0.000 0.291 73 I C -1.599 174.520 176.117 0.004 0.000 1.006 73 I CA -0.376 60.927 61.300 0.005 0.000 1.265 73 I CB 0.568 38.572 38.000 0.006 0.000 1.387 73 I HN -0.848 7.201 8.210 0.004 0.164 0.475 74 L N 8.191 129.416 121.223 0.004 0.000 2.257 74 L HA 0.692 5.240 4.340 0.002 -0.207 0.290 74 L C -0.529 176.344 176.870 0.004 0.000 1.044 74 L CA -0.896 53.946 54.840 0.003 0.000 0.810 74 L CB 0.312 42.373 42.059 0.003 0.000 1.193 74 L HN 0.404 8.636 8.230 0.004 0.000 0.425 75 V N -0.488 119.428 119.914 0.004 0.000 2.960 75 V HA 1.050 5.341 4.120 0.007 -0.167 0.315 75 V C -1.672 174.426 176.094 0.006 0.000 1.087 75 V CA -3.846 58.458 62.300 0.006 0.000 0.982 75 V CB 3.618 35.446 31.823 0.008 0.000 1.039 75 V HN 1.135 9.220 8.190 0.003 0.106 0.437 76 E N -0.482 119.723 120.200 0.009 0.000 2.183 76 E HA 0.377 4.731 4.350 0.007 0.000 0.271 76 E C -0.917 175.692 176.600 0.014 0.000 0.919 76 E CA -2.250 54.156 56.400 0.009 0.000 0.781 76 E CB 2.131 31.837 29.700 0.009 0.000 1.140 76 E HN 0.370 8.737 8.360 0.010 0.000 0.402 77 V N 4.843 124.765 119.914 0.013 0.000 2.470 77 V HA -0.260 3.873 4.120 0.022 0.000 0.276 77 V C -0.039 176.070 176.094 0.025 0.000 1.040 77 V CA 1.816 64.127 62.300 0.019 0.000 1.008 77 V CB -0.268 31.563 31.823 0.012 0.000 0.990 77 V HN 0.766 8.961 8.190 0.009 0.000 0.477 78 L N 5.820 127.064 121.223 0.034 0.000 2.408 78 L HA 0.095 4.453 4.340 0.030 0.000 0.215 78 L C 0.376 177.276 176.870 0.049 0.000 1.081 78 L CA 0.558 55.420 54.840 0.036 0.000 0.840 78 L CB 0.467 42.546 42.059 0.034 0.000 1.002 78 L HN -0.192 8.061 8.230 0.038 0.000 0.468 79 L N -0.576 120.683 121.223 0.059 0.000 2.255 79 L HA 0.083 4.474 4.340 0.085 0.000 0.289 79 L C -0.584 176.339 176.870 0.088 0.000 1.046 79 L CA -0.065 54.823 54.840 0.080 0.000 0.816 79 L CB 0.041 42.155 42.059 0.091 0.000 1.197 79 L HN -0.503 7.760 8.230 0.055 0.000 0.427 80 E N 5.946 126.213 120.200 0.110 0.000 2.281 80 E HA 0.074 4.498 4.350 0.123 0.000 0.266 80 E C -1.549 175.161 176.600 0.184 0.000 0.893 80 E CA 0.011 56.483 56.400 0.120 0.000 0.798 80 E CB 1.955 31.697 29.700 0.070 0.000 1.245 80 E HN 0.491 8.919 8.360 0.114 0.000 0.410 81 H N 3.737 122.875 119.070 0.113 0.000 3.358 81 H HA 0.237 4.854 4.556 0.102 0.000 0.125 81 H C -1.405 174.058 175.328 0.226 0.000 1.179 81 H CA 0.574 56.702 56.048 0.133 0.000 1.078 81 H CB 1.503 31.338 29.762 0.123 0.000 0.957 81 H HN 0.256 8.693 8.280 0.263 0.000 0.237 82 H N 0.785 120.058 119.070 0.338 0.000 3.291 82 H HA 0.038 4.711 4.556 0.196 0.000 0.376 82 H C -1.829 173.614 175.328 0.192 0.000 1.598 82 H CA -0.101 56.080 56.048 0.222 0.000 1.599 82 H CB 0.459 30.326 29.762 0.175 0.000 2.255 82 H HN 0.099 8.679 8.280 0.501 0.000 0.686 83 H N 2.327 121.381 119.070 -0.026 0.000 3.094 83 H HA 0.026 4.636 4.556 0.090 0.000 0.320 83 H C -0.904 174.401 175.328 -0.039 0.000 1.000 83 H CA -0.917 55.135 56.048 0.006 0.000 1.413 83 H CB 0.550 30.312 29.762 0.000 0.000 1.405 83 H HN -0.335 8.165 8.280 0.367 0.000 0.586 84 H N 3.663 122.693 119.070 -0.067 0.000 2.899 84 H HA -0.104 4.359 4.556 -0.155 0.000 0.303 84 H C 0.122 175.376 175.328 -0.123 0.000 1.042 84 H CA 0.824 56.804 56.048 -0.114 0.000 1.479 84 H CB 0.232 29.970 29.762 -0.040 0.000 1.493 84 H HN 0.223 8.661 8.280 0.263 0.000 0.534 85 H N 1.345 120.239 119.070 -0.294 0.000 2.553 85 H HA 0.087 4.563 4.556 -0.134 0.000 0.265 85 H C -0.551 174.621 175.328 -0.259 0.000 0.964 85 H CA -0.118 55.756 56.048 -0.291 0.000 1.156 85 H CB 0.460 29.952 29.762 -0.450 0.000 1.411 85 H HN 0.567 8.663 8.280 -0.307 0.000 0.558 86 H N 0.000 118.897 119.070 -0.289 0.000 2.539 86 H HA 0.000 4.511 4.556 -0.075 0.000 0.296 86 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 86 H CB 0.000 29.610 29.762 -0.253 0.000 1.292 86 H HN 0.000 8.033 8.280 -0.339 0.044 0.496