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 1ka5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQNSYVIID ETGIHARPAT MLVQTASKFD SDIQLEYNGK KVNLKSIMGV DATA SEQUENCE MSLGVGKDAE ITIYADGSDE SDAIQAISDV LSKEGLTK 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 4.506 4.480 0.044 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.654 32.600 0.091 0.000 1.302 2 E N 5.162 125.362 120.200 -0.001 0.000 2.176 2 E HA 0.411 4.718 4.350 -0.073 0.000 0.267 2 E C -2.146 174.385 176.600 -0.115 0.000 0.893 2 E CA -1.224 55.142 56.400 -0.056 0.000 0.761 2 E CB 3.066 32.743 29.700 -0.038 0.000 1.133 2 E HN 0.854 9.130 8.360 0.015 0.093 0.409 3 Q N 3.724 123.370 119.800 -0.256 0.000 2.576 3 Q HA 0.363 4.607 4.340 -0.289 -0.078 0.249 3 Q C -1.090 174.702 176.000 -0.348 0.000 1.041 3 Q CA -1.779 53.764 55.803 -0.432 0.000 0.928 3 Q CB 3.168 31.230 28.738 -1.128 0.000 1.302 3 Q HN 0.242 8.358 8.270 -0.257 0.000 0.504 4 N N -1.893 116.563 118.700 -0.408 0.000 2.493 4 N HA 0.324 4.806 4.740 -0.429 0.000 0.279 4 N C -2.241 172.798 175.510 -0.785 0.000 1.082 4 N CA -0.033 52.714 53.050 -0.506 0.000 0.963 4 N CB 4.162 42.436 38.487 -0.354 0.000 1.627 4 N HN 0.631 8.648 8.380 -0.434 0.103 0.499 5 S N 3.270 118.493 115.700 -0.796 0.000 2.654 5 S HA 0.619 4.913 4.470 -0.473 -0.108 0.283 5 S C -1.087 172.975 174.600 -0.897 0.000 1.180 5 S CA -0.311 57.511 58.200 -0.630 0.000 1.021 5 S CB 1.703 64.732 63.200 -0.286 0.000 1.018 5 S HN 0.355 8.295 8.310 -0.617 0.000 0.532 6 Y N -1.791 118.509 120.300 0.000 0.000 2.764 6 Y HA 0.133 4.680 4.550 -0.005 0.000 0.331 6 Y C -2.014 173.895 175.900 0.015 0.000 1.280 6 Y CA -0.551 57.548 58.100 -0.001 0.000 1.065 6 Y CB 3.863 42.315 38.460 -0.013 0.000 1.319 6 Y HN 0.876 9.026 8.280 -0.048 0.101 0.453 7 V N -0.908 119.126 119.914 0.200 0.000 2.709 7 V HA 0.382 4.695 4.120 0.116 -0.124 0.308 7 V C -1.904 174.233 176.094 0.071 0.000 1.062 7 V CA -1.894 60.474 62.300 0.113 0.000 0.901 7 V CB 3.755 35.629 31.823 0.086 0.000 1.003 7 V HN 0.232 8.552 8.190 0.216 0.000 0.425 8 I N 6.485 127.083 120.570 0.047 0.000 2.441 8 I HA 0.311 4.705 4.170 -0.001 -0.224 0.287 8 I C 0.965 177.092 176.117 0.017 0.000 1.049 8 I CA -1.573 59.733 61.300 0.011 0.000 1.381 8 I CB -0.808 37.177 38.000 -0.024 0.000 1.409 8 I HN 1.039 9.150 8.210 0.059 0.135 0.523 9 I N 0.333 120.907 120.570 0.008 0.000 4.240 9 I HA 0.278 4.457 4.170 0.016 0.000 0.331 9 I C -1.153 174.969 176.117 0.009 0.000 1.381 9 I CA -1.115 60.192 61.300 0.011 0.000 1.136 9 I CB 1.792 39.797 38.000 0.008 0.000 1.137 9 I HN 1.060 9.126 8.210 -0.001 0.143 0.411 10 D N 1.589 121.995 120.400 0.010 0.000 2.280 10 D HA 0.090 4.741 4.640 0.018 0.000 0.243 10 D C 0.592 176.904 176.300 0.019 0.000 1.129 10 D CA -1.076 52.938 54.000 0.022 0.000 0.848 10 D CB 1.809 42.636 40.800 0.046 0.000 1.107 10 D HN -0.855 7.518 8.370 0.006 0.000 0.471 11 E N 6.307 126.514 120.200 0.011 0.000 2.472 11 E HA -0.101 4.252 4.350 0.005 0.000 0.200 11 E C 0.270 176.863 176.600 -0.012 0.000 1.046 11 E CA 1.937 58.338 56.400 0.001 0.000 0.871 11 E CB -0.814 28.883 29.700 -0.004 0.000 0.806 11 E HN 0.602 8.967 8.360 0.009 0.000 0.533 12 T N -0.138 114.412 114.554 -0.007 0.000 3.081 12 T HA -0.024 4.264 4.350 -0.103 0.000 0.255 12 T C 0.364 175.078 174.700 0.023 0.000 1.113 12 T CA 1.513 63.575 62.100 -0.063 0.000 1.082 12 T CB 0.620 69.397 68.868 -0.153 0.000 0.939 12 T HN 0.162 8.894 8.240 0.020 -0.480 0.506 13 G N 2.039 110.877 108.800 0.064 0.000 3.265 13 G HA2 -0.396 3.669 3.960 0.008 0.000 0.488 13 G HA3 -0.396 3.569 3.960 0.016 0.005 0.488 13 G C 0.386 175.373 174.900 0.145 0.000 0.742 13 G CA -0.039 45.093 45.100 0.052 0.000 0.841 13 G HN -0.418 7.731 8.290 0.046 0.168 0.457 14 I N 3.732 124.326 120.570 0.041 0.000 3.475 14 I HA -0.370 3.732 4.170 -0.114 0.000 0.350 14 I C -0.918 175.219 176.117 0.034 0.000 1.223 14 I CA 1.455 62.735 61.300 -0.033 0.000 1.517 14 I CB -0.312 37.631 38.000 -0.094 0.000 1.308 14 I HN 0.003 8.201 8.210 -0.019 0.000 0.465 15 H N 2.808 121.854 119.070 -0.039 0.000 2.994 15 H HA 0.293 4.832 4.556 -0.029 0.000 0.276 15 H C -0.468 174.847 175.328 -0.023 0.000 1.575 15 H CA -1.788 54.243 56.048 -0.028 0.000 1.583 15 H CB 1.866 31.615 29.762 -0.022 0.000 1.735 15 H HN -0.119 7.752 8.280 -0.682 0.000 0.901 16 A N -1.395 121.477 122.820 0.088 0.000 2.015 16 A HA -0.273 4.044 4.320 -0.005 0.000 0.219 16 A C 1.632 179.196 177.584 -0.033 0.000 1.163 16 A CA 2.915 54.963 52.037 0.018 0.000 0.646 16 A CB -0.387 18.639 19.000 0.044 0.000 0.806 16 A HN 0.700 8.957 8.150 0.177 0.000 0.448 17 R N -1.887 118.589 120.500 -0.040 0.000 2.096 17 R HA -0.222 4.110 4.340 -0.012 0.000 0.229 17 R C -0.800 175.392 176.300 -0.181 0.000 1.134 17 R CA 5.541 61.590 56.100 -0.085 0.000 0.917 17 R CB -2.020 28.266 30.300 -0.023 0.000 0.832 17 R HN -0.443 7.860 8.270 0.087 0.019 0.430 18 P HA 0.094 4.613 4.420 -0.183 -0.209 0.215 18 P C 0.977 178.177 177.300 -0.166 0.000 1.157 18 P CA 1.941 64.886 63.100 -0.257 0.000 0.856 18 P CB -0.244 31.253 31.700 -0.337 0.000 0.786 19 A N -2.396 120.323 122.820 -0.169 0.000 2.054 19 A HA -0.376 3.892 4.320 -0.086 0.000 0.223 19 A C 2.438 179.985 177.584 -0.063 0.000 1.169 19 A CA 3.223 55.203 52.037 -0.094 0.000 0.655 19 A CB -1.074 17.886 19.000 -0.068 0.000 0.812 19 A HN 0.414 8.424 8.150 -0.233 0.000 0.462 20 T N 1.072 115.588 114.554 -0.064 0.000 2.668 20 T HA -0.394 3.942 4.350 -0.024 0.000 0.262 20 T C 1.910 176.591 174.700 -0.032 0.000 1.045 20 T CA 4.532 66.610 62.100 -0.037 0.000 1.152 20 T CB -0.319 68.531 68.868 -0.030 0.000 0.864 20 T HN -0.536 7.518 8.240 -0.087 0.134 0.419 21 M N 1.348 120.922 119.600 -0.044 0.000 2.080 21 M HA -0.414 4.059 4.480 -0.013 0.000 0.260 21 M C 2.215 178.495 176.300 -0.033 0.000 1.068 21 M CA 4.439 59.720 55.300 -0.032 0.000 1.109 21 M CB -0.410 32.164 32.600 -0.044 0.000 1.342 21 M HN -0.273 7.925 8.290 -0.061 0.056 0.405 22 L N -0.812 120.378 121.223 -0.056 0.000 1.989 22 L HA -0.471 3.828 4.340 -0.069 0.000 0.211 22 L C 2.275 179.117 176.870 -0.046 0.000 1.071 22 L CA 4.180 58.984 54.840 -0.061 0.000 0.749 22 L CB -0.410 41.608 42.059 -0.068 0.000 0.890 22 L HN 0.343 8.530 8.230 -0.071 0.000 0.431 23 V N -0.591 119.303 119.914 -0.032 0.000 2.343 23 V HA -0.470 3.873 4.120 -0.018 -0.234 0.247 23 V C 2.412 178.504 176.094 -0.004 0.000 1.051 23 V CA 4.506 66.795 62.300 -0.017 0.000 1.036 23 V CB -0.329 31.488 31.823 -0.011 0.000 0.654 23 V HN -0.015 8.036 8.190 -0.037 0.117 0.451 24 Q N 0.030 119.832 119.800 0.003 0.000 1.967 24 Q HA -0.350 4.009 4.340 0.032 0.000 0.202 24 Q C 2.405 178.442 176.000 0.062 0.000 0.985 24 Q CA 3.877 59.698 55.803 0.029 0.000 0.839 24 Q CB -0.018 28.736 28.738 0.026 0.000 0.906 24 Q HN 0.896 8.963 8.270 -0.006 0.199 0.423 25 T N 0.743 115.331 114.554 0.056 0.000 2.869 25 T HA -0.374 4.137 4.350 0.268 0.000 0.270 25 T C 1.624 176.300 174.700 -0.041 0.000 1.082 25 T CA 3.800 65.970 62.100 0.116 0.000 1.123 25 T CB -0.492 68.418 68.868 0.071 0.000 0.856 25 T HN 0.559 8.699 8.240 0.028 0.117 0.499 26 A N 1.660 124.428 122.820 -0.087 0.000 1.825 26 A HA -0.225 3.891 4.320 -0.340 0.000 0.214 26 A C 1.555 179.114 177.584 -0.042 0.000 1.206 26 A CA 2.928 54.872 52.037 -0.156 0.000 0.609 26 A CB -0.691 18.262 19.000 -0.079 0.000 0.851 26 A HN -0.316 7.652 8.150 -0.041 0.158 0.445 27 S N -2.226 113.495 115.700 0.035 0.000 2.371 27 S HA -0.276 4.236 4.470 0.070 0.000 0.224 27 S C 1.853 176.544 174.600 0.152 0.000 1.029 27 S CA 2.792 61.038 58.200 0.078 0.000 0.978 27 S CB 0.236 63.466 63.200 0.051 0.000 0.833 27 S HN -0.344 7.980 8.310 0.023 0.000 0.466 28 K N -0.943 119.562 120.400 0.174 0.000 2.227 28 K HA -0.333 4.056 4.320 0.116 0.000 0.208 28 K C 1.570 178.318 176.600 0.248 0.000 1.045 28 K CA 2.633 59.039 56.287 0.198 0.000 0.931 28 K CB -0.343 32.284 32.500 0.211 0.000 0.721 28 K HN 0.453 8.664 8.250 0.135 0.119 0.469 29 F N -2.561 117.394 119.950 0.008 0.000 2.012 29 F HA -0.207 4.324 4.527 0.007 0.000 0.289 29 F C 1.631 177.436 175.800 0.010 0.000 1.185 29 F CA 2.598 60.604 58.000 0.009 0.000 1.149 29 F CB 0.510 39.517 39.000 0.013 0.000 0.994 29 F HN -0.781 7.881 8.300 0.638 0.020 0.481 30 D N -6.484 114.066 120.400 0.250 0.000 1.225 30 D HA -0.113 4.588 4.640 0.102 0.000 0.724 30 D C -0.870 175.494 176.300 0.106 0.000 0.918 30 D CA 0.376 54.454 54.000 0.130 0.000 0.721 30 D CB 0.360 41.218 40.800 0.097 0.000 3.084 30 D HN -0.400 8.146 8.370 0.293 0.000 0.226 31 S N 2.169 117.940 115.700 0.118 0.000 2.525 31 S HA -0.342 4.168 4.470 0.067 0.000 0.282 31 S C -0.711 173.923 174.600 0.056 0.000 1.324 31 S CA 2.248 60.495 58.200 0.078 0.000 1.025 31 S CB 0.257 63.504 63.200 0.077 0.000 0.820 31 S HN 0.004 8.725 8.310 0.161 -0.315 0.514 32 D N 2.359 122.786 120.400 0.045 0.000 2.522 32 D HA 0.126 4.786 4.640 0.034 0.000 0.218 32 D C -0.568 175.756 176.300 0.040 0.000 1.149 32 D CA -0.305 53.717 54.000 0.036 0.000 0.981 32 D CB -0.805 40.013 40.800 0.031 0.000 1.041 32 D HN -0.269 8.015 8.370 0.045 0.113 0.518 33 I N 3.376 123.963 120.570 0.029 0.000 2.581 33 I HA 0.075 4.465 4.170 0.065 -0.181 0.288 33 I C -0.993 175.154 176.117 0.050 0.000 1.047 33 I CA 0.235 61.557 61.300 0.037 0.000 1.374 33 I CB 1.399 39.391 38.000 -0.013 0.000 1.423 33 I HN -0.421 7.800 8.210 0.019 0.000 0.549 34 Q N 4.527 124.388 119.800 0.101 0.000 2.397 34 Q HA 0.376 4.817 4.340 0.033 -0.081 0.275 34 Q C -2.150 173.933 176.000 0.138 0.000 1.090 34 Q CA -1.694 54.150 55.803 0.068 0.000 0.809 34 Q CB 4.559 33.279 28.738 -0.031 0.000 1.362 34 Q HN 0.770 9.066 8.270 0.174 0.079 0.431 35 L N 4.088 125.360 121.223 0.082 0.000 2.343 35 L HA 0.613 5.170 4.340 0.160 -0.121 0.275 35 L C -1.947 174.996 176.870 0.121 0.000 1.056 35 L CA -0.845 54.064 54.840 0.115 0.000 0.804 35 L CB 2.825 44.926 42.059 0.070 0.000 1.203 35 L HN 0.416 8.624 8.230 0.037 0.044 0.440 36 E N 3.797 124.112 120.200 0.193 0.000 2.356 36 E HA 0.510 5.055 4.350 0.131 -0.117 0.275 36 E C -2.545 174.215 176.600 0.267 0.000 0.904 36 E CA -1.911 54.613 56.400 0.206 0.000 0.757 36 E CB 4.690 34.594 29.700 0.340 0.000 1.232 36 E HN 1.292 9.678 8.360 0.201 0.095 0.442 37 Y N 5.354 125.689 120.300 0.059 0.000 2.298 37 Y HA 0.332 4.914 4.550 0.054 0.000 0.322 37 Y C -1.110 174.811 175.900 0.034 0.000 1.138 37 Y CA -1.198 56.930 58.100 0.047 0.000 1.127 37 Y CB 2.137 40.621 38.460 0.040 0.000 1.178 37 Y HN 0.599 8.924 8.280 0.199 0.074 0.428 38 N N 8.338 126.970 118.700 -0.113 0.000 2.714 38 N HA -0.351 4.323 4.740 -0.110 0.000 0.253 38 N C -0.570 174.853 175.510 -0.145 0.000 1.024 38 N CA 0.878 53.791 53.050 -0.228 0.000 0.726 38 N CB -1.965 36.210 38.487 -0.519 0.000 0.908 38 N HN 0.402 8.836 8.380 0.090 0.000 0.542 39 G N -7.058 101.718 108.800 -0.040 0.000 2.184 39 G HA2 -0.420 3.546 3.960 0.010 0.000 0.264 39 G HA3 -0.420 3.517 3.960 -0.039 0.000 0.264 39 G C -0.441 174.441 174.900 -0.030 0.000 0.975 39 G CA -0.022 45.063 45.100 -0.023 0.000 0.642 39 G HN 0.288 8.586 8.290 0.013 0.000 0.536 40 K N 1.387 121.773 120.400 -0.024 0.000 2.296 40 K HA 0.125 4.434 4.320 -0.018 0.000 0.257 40 K C -1.136 175.492 176.600 0.045 0.000 1.088 40 K CA -1.502 54.787 56.287 0.004 0.000 0.980 40 K CB 0.210 32.712 32.500 0.003 0.000 1.430 40 K HN -0.066 7.997 8.250 -0.032 0.169 0.441 41 K N 4.684 125.074 120.400 -0.017 0.000 2.144 41 K HA 0.529 4.938 4.320 -0.010 -0.095 0.270 41 K C -0.444 176.133 176.600 -0.040 0.000 1.005 41 K CA -0.646 55.604 56.287 -0.061 0.000 0.932 41 K CB 1.021 33.388 32.500 -0.222 0.000 1.021 41 K HN 0.010 8.234 8.250 -0.044 0.000 0.462 42 V N -1.112 118.784 119.914 -0.029 0.000 3.076 42 V HA 0.403 4.508 4.120 -0.025 0.000 0.311 42 V C -2.038 174.046 176.094 -0.018 0.000 1.461 42 V CA -2.778 59.513 62.300 -0.014 0.000 1.029 42 V CB 3.836 35.669 31.823 0.017 0.000 1.061 42 V HN 0.996 9.045 8.190 -0.026 0.126 0.474 43 N N 0.531 119.227 118.700 -0.006 0.000 2.414 43 N HA 0.059 4.794 4.740 -0.009 0.000 0.256 43 N C -0.254 175.260 175.510 0.007 0.000 1.029 43 N CA -0.122 52.926 53.050 -0.003 0.000 0.948 43 N CB 0.296 38.782 38.487 -0.002 0.000 1.102 43 N HN 0.199 8.578 8.380 -0.001 0.000 0.496 44 L N 5.351 126.581 121.223 0.013 0.000 2.713 44 L HA 0.091 4.439 4.340 0.013 0.000 0.245 44 L C -1.277 175.595 176.870 0.005 0.000 1.169 44 L CA -0.173 54.675 54.840 0.013 0.000 0.962 44 L CB -0.974 41.099 42.059 0.023 0.000 1.161 44 L HN 0.034 8.272 8.230 0.014 0.000 0.427 45 K N -5.264 115.139 120.400 0.006 0.000 2.438 45 K HA 0.353 4.677 4.320 0.007 0.000 0.206 45 K C -0.468 176.136 176.600 0.006 0.000 1.081 45 K CA -1.271 55.021 56.287 0.008 0.000 1.053 45 K CB 0.445 32.952 32.500 0.012 0.000 0.908 45 K HN -0.212 7.905 8.250 0.006 0.138 0.556 46 S N 0.509 116.212 115.700 0.005 0.000 2.538 46 S HA 0.230 4.704 4.470 0.005 0.000 0.288 46 S C -0.669 173.933 174.600 0.003 0.000 1.108 46 S CA -1.446 56.757 58.200 0.005 0.000 0.971 46 S CB 2.085 65.288 63.200 0.006 0.000 1.041 46 S HN -0.547 7.717 8.310 0.005 0.049 0.483 47 I N 7.520 128.092 120.570 0.003 0.000 2.235 47 I HA -0.146 4.022 4.170 -0.003 0.000 0.241 47 I C 1.118 177.240 176.117 0.007 0.000 1.085 47 I CA 1.938 63.240 61.300 0.002 0.000 1.378 47 I CB 0.477 38.478 38.000 0.002 0.000 1.076 47 I HN 0.759 8.972 8.210 0.004 0.000 0.415 48 M N -0.567 119.039 119.600 0.010 0.000 2.195 48 M HA -0.495 3.994 4.480 0.014 0.000 0.254 48 M C 2.285 178.594 176.300 0.015 0.000 1.083 48 M CA 4.053 59.361 55.300 0.012 0.000 1.069 48 M CB -0.934 31.673 32.600 0.011 0.000 1.364 48 M HN 0.278 8.573 8.290 0.009 0.000 0.403 49 G N -2.876 105.932 108.800 0.014 0.000 2.447 49 G HA2 -0.191 3.782 3.960 0.022 0.000 0.211 49 G HA3 -0.191 3.778 3.960 0.016 0.000 0.211 49 G C 0.185 175.098 174.900 0.021 0.000 1.184 49 G CA 0.913 46.024 45.100 0.018 0.000 0.813 49 G HN -0.162 8.106 8.290 0.010 0.028 0.540 50 V N 1.499 121.420 119.914 0.011 0.000 2.490 50 V HA -0.595 3.528 4.120 0.006 0.000 0.250 50 V C 1.447 177.539 176.094 -0.004 0.000 1.061 50 V CA 3.819 66.120 62.300 0.001 0.000 1.064 50 V CB 0.074 31.890 31.823 -0.011 0.000 0.670 50 V HN -0.897 7.246 8.190 0.008 0.051 0.461 51 M N -2.326 117.278 119.600 0.007 0.000 2.160 51 M HA -0.172 4.317 4.480 0.015 0.000 0.264 51 M C 2.520 178.833 176.300 0.022 0.000 1.073 51 M CA 3.345 58.655 55.300 0.016 0.000 1.142 51 M CB 0.704 33.317 32.600 0.023 0.000 1.358 51 M HN 0.563 8.719 8.290 0.010 0.139 0.422 52 S N -0.645 115.071 115.700 0.028 0.000 2.660 52 S HA -0.168 4.325 4.470 0.037 0.000 0.223 52 S C 0.781 175.418 174.600 0.061 0.000 0.963 52 S CA 1.668 59.891 58.200 0.039 0.000 0.932 52 S CB -0.251 62.969 63.200 0.034 0.000 0.775 52 S HN -0.539 7.676 8.310 0.025 0.109 0.531 53 L N -1.293 119.963 121.223 0.055 0.000 2.627 53 L HA -0.041 4.399 4.340 0.166 0.000 0.233 53 L C 0.269 177.199 176.870 0.100 0.000 1.144 53 L CA -0.420 54.483 54.840 0.104 0.000 0.892 53 L CB 0.004 42.097 42.059 0.057 0.000 1.039 53 L HN -0.798 7.300 8.230 0.028 0.148 0.442 54 G N -1.227 107.610 108.800 0.063 0.000 2.441 54 G HA2 -0.382 3.599 3.960 0.035 0.000 0.298 54 G HA3 -0.382 3.669 3.960 0.152 0.000 0.298 54 G C 0.473 175.312 174.900 -0.101 0.000 0.949 54 G CA 1.068 46.205 45.100 0.062 0.000 1.072 54 G HN -0.698 7.533 8.290 0.053 0.090 0.512 55 V N 1.389 121.139 119.914 -0.272 0.000 1.929 55 V HA -0.281 3.182 4.120 -1.095 0.000 0.238 55 V C -0.044 175.906 176.094 -0.240 0.000 1.719 55 V CA 0.645 62.649 62.300 -0.493 0.000 1.654 55 V CB -2.792 28.835 31.823 -0.326 0.000 1.574 55 V HN -0.024 8.069 8.190 -0.166 -0.003 0.497 56 G N 1.134 109.847 108.800 -0.145 0.000 2.667 56 G HA2 -0.126 3.826 3.960 -0.013 0.000 0.250 56 G HA3 -0.126 3.858 3.960 0.040 0.000 0.250 56 G C -1.456 173.436 174.900 -0.013 0.000 1.212 56 G CA -0.947 44.142 45.100 -0.019 0.000 0.874 56 G HN 0.244 8.399 8.290 -0.122 0.061 0.561 57 K N -0.209 120.199 120.400 0.013 0.000 2.180 57 K HA -0.338 3.988 4.320 0.009 0.000 0.251 57 K C 0.308 176.934 176.600 0.042 0.000 1.014 57 K CA 1.089 57.388 56.287 0.019 0.000 0.913 57 K CB 0.620 33.130 32.500 0.017 0.000 1.008 57 K HN -0.047 8.213 8.250 0.016 0.000 0.490 58 D N -2.285 118.140 120.400 0.042 0.000 3.059 58 D HA -0.461 4.239 4.640 0.047 -0.031 0.213 58 D C -2.033 174.319 176.300 0.087 0.000 1.144 58 D CA 1.824 55.857 54.000 0.055 0.000 0.975 58 D CB -0.825 40.004 40.800 0.048 0.000 1.125 58 D HN 0.341 8.636 8.370 0.033 0.095 0.412 59 A N -1.970 120.913 122.820 0.106 0.000 2.301 59 A HA 0.259 4.720 4.320 0.235 0.000 0.312 59 A C -1.151 176.548 177.584 0.191 0.000 1.182 59 A CA -0.847 51.319 52.037 0.216 0.000 0.826 59 A CB 1.731 20.905 19.000 0.291 0.000 1.134 59 A HN -0.753 7.350 8.150 0.068 0.088 0.501 60 E N 3.768 124.121 120.200 0.255 0.000 2.146 60 E HA 0.503 5.059 4.350 0.149 -0.117 0.282 60 E C -0.815 175.958 176.600 0.289 0.000 0.989 60 E CA -1.130 55.387 56.400 0.196 0.000 0.799 60 E CB 0.687 30.462 29.700 0.125 0.000 1.088 60 E HN 0.351 8.877 8.360 0.277 0.000 0.397 61 I N -0.069 120.623 120.570 0.203 0.000 3.100 61 I HA 0.552 4.996 4.170 0.357 -0.061 0.312 61 I C -1.127 175.074 176.117 0.140 0.000 1.063 61 I CA -2.151 59.275 61.300 0.210 0.000 1.031 61 I CB 2.480 40.526 38.000 0.077 0.000 1.243 61 I HN 0.130 8.348 8.210 0.163 0.090 0.483 62 T N 0.451 115.090 114.554 0.142 0.000 2.853 62 T HA 0.857 5.312 4.350 -0.110 -0.172 0.311 62 T C -1.882 172.897 174.700 0.132 0.000 1.307 62 T CA -0.459 61.666 62.100 0.041 0.000 1.019 62 T CB 3.649 72.534 68.868 0.028 0.000 1.264 62 T HN 1.004 9.249 8.240 0.187 0.108 0.497 63 I N -2.268 118.325 120.570 0.039 0.000 2.607 63 I HA 1.003 5.550 4.170 0.271 -0.214 0.290 63 I C -2.698 173.450 176.117 0.052 0.000 1.129 63 I CA -1.719 59.669 61.300 0.146 0.000 1.042 63 I CB 3.730 41.808 38.000 0.130 0.000 1.242 63 I HN 0.952 8.949 8.210 -0.159 0.118 0.421 64 Y N 5.539 125.828 120.300 -0.019 0.000 2.534 64 Y HA 0.626 5.156 4.550 -0.033 0.000 0.329 64 Y C -0.809 175.077 175.900 -0.024 0.000 1.154 64 Y CA -2.321 55.765 58.100 -0.024 0.000 1.192 64 Y CB 3.538 41.988 38.460 -0.017 0.000 1.275 64 Y HN 1.260 9.716 8.280 0.485 0.115 0.491 65 A N -1.019 121.870 122.820 0.116 0.000 2.491 65 A HA 0.193 4.612 4.320 0.064 -0.061 0.293 65 A C -2.855 174.765 177.584 0.060 0.000 1.047 65 A CA -0.183 51.890 52.037 0.060 0.000 0.735 65 A CB 2.995 21.998 19.000 0.006 0.000 1.281 65 A HN 0.402 8.534 8.150 0.101 0.079 0.398 66 D N 2.849 123.285 120.400 0.059 0.000 2.346 66 D HA 0.385 5.054 4.640 0.047 0.000 0.255 66 D C -0.810 175.517 176.300 0.045 0.000 1.276 66 D CA -0.504 53.527 54.000 0.051 0.000 0.941 66 D CB 1.911 42.743 40.800 0.054 0.000 1.199 66 D HN -0.374 7.914 8.370 0.056 0.116 0.537 67 G N 1.243 110.070 108.800 0.045 0.000 2.604 67 G HA2 0.302 4.287 3.960 0.041 0.000 0.242 67 G HA3 0.302 4.296 3.960 0.056 0.000 0.242 67 G C -1.331 173.599 174.900 0.049 0.000 1.208 67 G CA 0.481 45.610 45.100 0.048 0.000 0.912 67 G HN -0.334 7.983 8.290 0.044 0.000 0.502 68 S N -0.643 115.091 115.700 0.057 0.000 2.503 68 S HA 0.103 4.599 4.470 0.043 0.000 0.215 68 S C 0.421 175.065 174.600 0.074 0.000 1.003 68 S CA 1.920 60.152 58.200 0.053 0.000 0.910 68 S CB 1.030 64.255 63.200 0.042 0.000 0.790 68 S HN 0.168 8.516 8.310 0.063 0.000 0.514 69 D N -1.197 119.270 120.400 0.112 0.000 2.433 69 D HA 0.221 4.951 4.640 0.150 0.000 0.211 69 D C 0.756 177.154 176.300 0.164 0.000 1.114 69 D CA -0.194 53.917 54.000 0.185 0.000 0.837 69 D CB -0.383 40.614 40.800 0.328 0.000 0.984 69 D HN -0.046 8.391 8.370 0.111 0.000 0.505 70 E N 0.898 121.153 120.200 0.092 0.000 2.110 70 E HA -0.573 3.793 4.350 0.028 0.000 0.225 70 E C 1.786 178.402 176.600 0.027 0.000 1.063 70 E CA 3.862 60.288 56.400 0.044 0.000 0.906 70 E CB -1.282 28.439 29.700 0.036 0.000 0.795 70 E HN -0.520 7.733 8.360 0.083 0.156 0.479 71 S N -0.826 114.897 115.700 0.039 0.000 2.374 71 S HA -0.363 4.393 4.470 0.010 -0.280 0.227 71 S C 1.584 176.220 174.600 0.060 0.000 1.037 71 S CA 3.422 61.642 58.200 0.034 0.000 1.024 71 S CB -0.458 62.763 63.200 0.035 0.000 0.861 71 S HN 0.218 8.555 8.310 0.044 0.000 0.456 72 D N 1.133 121.609 120.400 0.127 0.000 2.144 72 D HA -0.168 4.587 4.640 0.192 0.000 0.199 72 D C 1.665 178.099 176.300 0.223 0.000 0.984 72 D CA 2.655 56.806 54.000 0.253 0.000 0.834 72 D CB -0.213 40.802 40.800 0.358 0.000 0.955 72 D HN -0.109 8.265 8.370 0.132 0.076 0.465 73 A N -0.095 122.687 122.820 -0.063 0.000 1.969 73 A HA -0.226 2.933 4.320 -1.935 0.000 0.218 73 A C 2.011 179.372 177.584 -0.372 0.000 1.169 73 A CA 2.873 54.491 52.037 -0.698 0.000 0.635 73 A CB -0.252 18.478 19.000 -0.450 0.000 0.810 73 A HN 0.736 8.673 8.150 0.056 0.246 0.445 74 I N -0.948 119.542 120.570 -0.134 0.000 2.315 74 I HA -0.455 3.691 4.170 -0.039 0.000 0.248 74 I C 1.628 177.744 176.117 -0.002 0.000 1.117 74 I CA 3.804 65.077 61.300 -0.044 0.000 1.404 74 I CB 0.212 38.202 38.000 -0.018 0.000 1.071 74 I HN 0.423 8.376 8.210 -0.074 0.212 0.419 75 Q N -1.723 118.080 119.800 0.005 0.000 2.230 75 Q HA -0.292 4.076 4.340 0.046 0.000 0.202 75 Q C 2.635 178.648 176.000 0.023 0.000 0.963 75 Q CA 2.260 58.086 55.803 0.039 0.000 0.866 75 Q CB -0.857 27.925 28.738 0.073 0.000 0.931 75 Q HN 0.007 8.190 8.270 0.011 0.094 0.452 76 A N -0.176 122.630 122.820 -0.024 0.000 1.898 76 A HA -0.172 4.193 4.320 0.075 0.000 0.214 76 A C 1.686 179.217 177.584 -0.088 0.000 1.183 76 A CA 2.633 54.659 52.037 -0.018 0.000 0.622 76 A CB -0.572 18.385 19.000 -0.072 0.000 0.824 76 A HN -0.449 7.508 8.150 -0.107 0.129 0.444 77 I N 0.071 120.559 120.570 -0.137 0.000 2.045 77 I HA -0.616 3.481 4.170 -0.122 0.000 0.233 77 I C 1.833 177.853 176.117 -0.162 0.000 1.048 77 I CA 4.402 65.635 61.300 -0.112 0.000 1.313 77 I CB -0.221 37.756 38.000 -0.038 0.000 1.043 77 I HN 0.098 8.130 8.210 -0.174 0.074 0.393 78 S N -1.311 114.289 115.700 -0.166 0.000 2.413 78 S HA -0.475 3.466 4.470 -0.882 0.000 0.237 78 S C 2.030 176.486 174.600 -0.240 0.000 1.044 78 S CA 4.177 62.154 58.200 -0.372 0.000 1.024 78 S CB -0.463 62.674 63.200 -0.105 0.000 0.829 78 S HN -0.400 7.907 8.310 -0.006 0.000 0.475 79 D N 1.563 121.890 120.400 -0.122 0.000 2.097 79 D HA -0.142 4.453 4.640 -0.075 0.000 0.197 79 D C 2.461 178.706 176.300 -0.091 0.000 0.984 79 D CA 2.955 56.909 54.000 -0.078 0.000 0.826 79 D CB -0.066 40.721 40.800 -0.022 0.000 0.973 79 D HN -0.732 7.467 8.370 -0.086 0.120 0.460 80 V N 0.032 119.888 119.914 -0.096 0.000 2.407 80 V HA -0.534 3.547 4.120 -0.065 0.000 0.248 80 V C 2.026 178.043 176.094 -0.128 0.000 1.055 80 V CA 4.361 66.606 62.300 -0.091 0.000 1.049 80 V CB -0.104 31.671 31.823 -0.079 0.000 0.662 80 V HN 0.182 8.123 8.190 -0.095 0.191 0.455 81 L N -0.612 120.495 121.223 -0.193 0.000 1.994 81 L HA -0.449 3.780 4.340 -0.184 0.000 0.208 81 L C 2.296 179.054 176.870 -0.185 0.000 1.071 81 L CA 3.829 58.530 54.840 -0.233 0.000 0.745 81 L CB -0.436 41.373 42.059 -0.417 0.000 0.892 81 L HN 0.729 8.629 8.230 -0.227 0.194 0.431 82 S N -2.030 113.556 115.700 -0.188 0.000 2.428 82 S HA -0.201 4.198 4.470 -0.118 0.000 0.230 82 S C 1.630 176.180 174.600 -0.083 0.000 1.014 82 S CA 3.079 61.204 58.200 -0.125 0.000 0.957 82 S CB 0.100 63.232 63.200 -0.113 0.000 0.784 82 S HN 0.183 8.243 8.310 -0.224 0.116 0.499 83 K N 0.280 120.631 120.400 -0.081 0.000 2.063 83 K HA -0.279 4.015 4.320 -0.043 0.000 0.208 83 K C 1.526 178.097 176.600 -0.049 0.000 1.048 83 K CA 2.687 58.941 56.287 -0.054 0.000 0.928 83 K CB -0.129 32.342 32.500 -0.048 0.000 0.713 83 K HN 0.231 8.194 8.250 -0.098 0.228 0.442 84 E N -3.471 116.691 120.200 -0.064 0.000 2.086 84 E HA -0.048 4.278 4.350 -0.039 0.000 0.190 84 E C 1.348 177.924 176.600 -0.039 0.000 0.975 84 E CA 0.895 57.263 56.400 -0.053 0.000 0.813 84 E CB 0.891 30.544 29.700 -0.078 0.000 0.768 84 E HN -0.447 7.864 8.360 -0.083 -0.001 0.457 85 G N -2.881 105.887 108.800 -0.052 0.000 2.141 85 G HA2 -0.310 3.624 3.960 -0.045 0.000 0.164 85 G HA3 -0.310 3.636 3.960 -0.023 0.000 0.164 85 G C -0.231 174.649 174.900 -0.033 0.000 1.009 85 G CA 0.060 45.136 45.100 -0.038 0.000 0.677 85 G HN -0.011 8.235 8.290 -0.074 0.000 0.508 86 L N -3.058 118.133 121.223 -0.053 0.000 2.395 86 L HA -0.034 4.298 4.340 -0.013 0.000 0.218 86 L C -0.570 176.274 176.870 -0.042 0.000 1.130 86 L CA 0.917 55.732 54.840 -0.042 0.000 0.826 86 L CB -0.077 41.943 42.059 -0.066 0.000 0.941 86 L HN -0.380 7.804 8.230 -0.077 0.000 0.451 87 T N -6.965 107.553 114.554 -0.061 0.000 2.887 87 T HA 0.553 5.047 4.350 -0.012 -0.152 0.292 87 T C -0.663 174.017 174.700 -0.035 0.000 1.087 87 T CA -2.263 59.810 62.100 -0.044 0.000 1.009 87 T CB 3.485 72.303 68.868 -0.083 0.000 1.203 87 T HN -0.813 7.339 8.240 -0.080 0.040 0.518 88 K N 0.000 120.397 120.400 -0.005 0.000 2.780 88 K HA 0.000 4.328 4.320 0.014 0.000 0.191 88 K CA 0.000 56.287 56.287 0.000 0.000 0.838 88 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 88 K HN 0.000 8.260 8.250 0.017 0.000 0.543