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 1u2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARRLYVGNIP FGITEEAMMD FFNAQMRLGG LTQAPGNPVL AVQINQDKNF DATA SEQUENCE AFLEFRSVDE TTQAMAFDGI IFQGQSLKIR RPHDYQPLPG 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 A HA 0.000 4.330 4.320 0.017 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.050 19.000 0.084 0.000 0.831 2 R N -4.180 116.348 120.500 0.046 0.000 3.994 2 R HA -0.370 4.051 4.340 0.134 0.000 0.403 2 R C -1.291 174.830 176.300 -0.297 0.000 1.126 2 R CA 0.331 56.440 56.100 0.016 0.000 1.143 2 R CB -1.524 28.819 30.300 0.070 0.000 1.695 2 R HN 0.315 8.643 8.270 0.096 0.000 0.555 3 R N -0.918 119.468 120.500 -0.191 0.000 2.346 3 R HA 0.555 4.779 4.340 -0.563 -0.222 0.311 3 R C -1.116 175.167 176.300 -0.027 0.000 0.983 3 R CA -0.859 55.092 56.100 -0.249 0.000 0.880 3 R CB 1.651 31.884 30.300 -0.112 0.000 1.100 3 R HN -0.434 7.731 8.270 -0.050 0.075 0.453 4 L N 5.301 126.500 121.223 -0.040 0.000 2.319 4 L HA 0.270 4.736 4.340 0.210 0.000 0.267 4 L C -2.014 174.911 176.870 0.093 0.000 1.011 4 L CA -1.529 53.398 54.840 0.146 0.000 0.818 4 L CB 4.203 46.383 42.059 0.202 0.000 1.316 4 L HN 0.144 8.206 8.230 -0.280 0.000 0.432 5 Y N 1.813 121.993 120.300 -0.200 0.000 2.420 5 Y HA 0.619 4.250 4.550 -1.744 -0.128 0.334 5 Y C -1.799 173.886 175.900 -0.358 0.000 1.094 5 Y CA -1.636 55.968 58.100 -0.826 0.000 1.126 5 Y CB 3.043 41.077 38.460 -0.709 0.000 1.217 5 Y HN -0.382 8.011 8.280 0.189 0.000 0.462 6 V N 3.955 123.060 119.914 -1.348 0.000 2.914 6 V HA 0.368 4.494 4.120 -0.175 -0.111 0.314 6 V C -0.697 174.910 176.094 -0.811 0.000 1.084 6 V CA -2.709 59.211 62.300 -0.634 0.000 0.963 6 V CB 3.665 35.311 31.823 -0.294 0.000 1.025 6 V HN 0.914 7.836 8.190 -1.965 0.089 0.432 7 G N -0.623 108.109 108.800 -0.113 0.000 2.733 7 G HA2 0.455 4.470 3.960 0.092 0.000 0.288 7 G HA3 0.455 4.594 3.960 0.298 0.000 0.288 7 G C -1.468 173.507 174.900 0.126 0.000 1.373 7 G CA -1.765 43.405 45.100 0.116 0.000 0.895 7 G HN -0.715 7.557 8.290 0.024 0.033 0.479 8 N N -4.206 114.586 118.700 0.154 0.000 2.741 8 N HA -0.406 4.415 4.740 0.135 0.000 0.250 8 N C -1.187 174.409 175.510 0.144 0.000 1.115 8 N CA 1.468 54.601 53.050 0.139 0.000 0.724 8 N CB -0.584 37.979 38.487 0.128 0.000 1.090 8 N HN 0.432 8.923 8.380 0.185 0.000 0.558 9 I N -5.502 115.150 120.570 0.136 0.000 2.428 9 I HA 0.452 4.752 4.170 0.216 0.000 0.296 9 I C -2.273 173.951 176.117 0.177 0.000 0.985 9 I CA -2.985 58.406 61.300 0.152 0.000 1.260 9 I CB 1.000 39.021 38.000 0.035 0.000 1.389 9 I HN -0.819 7.435 8.210 0.130 0.034 0.484 10 P HA 0.180 4.694 4.420 0.156 0.000 0.260 10 P C -1.326 176.068 177.300 0.157 0.000 1.651 10 P CA -1.132 62.067 63.100 0.165 0.000 1.139 10 P CB -1.752 30.012 31.700 0.105 0.000 1.756 11 F N 5.673 125.642 119.950 0.031 0.000 2.682 11 F HA -0.298 4.211 4.527 -0.031 0.000 0.328 11 F C 0.746 176.549 175.800 0.005 0.000 1.207 11 F CA 2.167 60.160 58.000 -0.013 0.000 1.379 11 F CB 0.732 39.699 39.000 -0.054 0.000 1.100 11 F HN -0.577 7.904 8.300 0.301 0.000 0.621 12 G N 2.722 110.413 108.800 -1.848 0.000 2.490 12 G HA2 -0.373 2.749 3.960 -1.397 0.000 0.214 12 G HA3 -0.373 3.267 3.960 -0.534 0.000 0.214 12 G C -0.397 174.169 174.900 -0.557 0.000 1.151 12 G CA -0.306 44.137 45.100 -1.095 0.000 0.684 12 G HN 0.239 6.729 8.290 -3.000 0.000 0.518 13 I N 2.250 122.628 120.570 -0.319 0.000 3.141 13 I HA -0.166 3.933 4.170 -0.119 0.000 0.295 13 I C -0.783 175.246 176.117 -0.148 0.000 1.252 13 I CA 0.492 61.712 61.300 -0.133 0.000 1.406 13 I CB 0.264 38.299 38.000 0.058 0.000 1.333 13 I HN -0.523 7.444 8.210 -0.268 0.083 0.594 14 T N 2.907 117.418 114.554 -0.072 0.000 2.833 14 T HA 0.065 4.356 4.350 -0.099 0.000 0.312 14 T C 0.180 174.866 174.700 -0.022 0.000 1.085 14 T CA -0.567 61.497 62.100 -0.060 0.000 0.955 14 T CB 0.932 69.779 68.868 -0.035 0.000 1.353 14 T HN -0.346 7.868 8.240 -0.043 0.000 0.544 15 E N -1.654 118.537 120.200 -0.014 0.000 2.479 15 E HA -0.003 4.339 4.350 -0.013 0.000 0.193 15 E C 0.815 177.433 176.600 0.030 0.000 1.049 15 E CA 0.544 56.943 56.400 -0.002 0.000 0.870 15 E CB -0.075 29.621 29.700 -0.007 0.000 0.944 15 E HN 0.302 8.651 8.360 -0.019 0.000 0.492 16 E N 0.174 120.401 120.200 0.044 0.000 2.065 16 E HA -0.102 4.284 4.350 0.060 0.000 0.191 16 E C 1.226 177.901 176.600 0.125 0.000 0.960 16 E CA 2.389 58.828 56.400 0.066 0.000 0.824 16 E CB 0.461 30.187 29.700 0.044 0.000 0.793 16 E HN -0.691 7.608 8.360 0.031 0.080 0.459 17 A N 0.094 123.006 122.820 0.152 0.000 1.862 17 A HA -0.390 4.057 4.320 0.212 0.000 0.217 17 A C 2.044 179.895 177.584 0.445 0.000 1.251 17 A CA 3.189 55.391 52.037 0.275 0.000 0.673 17 A CB -0.828 18.344 19.000 0.287 0.000 0.843 17 A HN -0.571 7.643 8.150 0.107 0.000 0.458 18 M N -2.897 116.938 119.600 0.392 0.000 2.151 18 M HA -0.438 4.143 4.480 0.169 0.000 0.256 18 M C 2.137 178.610 176.300 0.287 0.000 1.072 18 M CA 3.089 58.490 55.300 0.168 0.000 1.090 18 M CB -0.968 31.519 32.600 -0.188 0.000 1.294 18 M HN 0.006 8.529 8.290 0.388 0.000 0.415 19 M N -0.788 118.894 119.600 0.136 0.000 2.352 19 M HA -0.521 4.000 4.480 0.067 0.000 0.260 19 M C 1.623 178.028 176.300 0.176 0.000 1.068 19 M CA 3.976 59.344 55.300 0.114 0.000 1.082 19 M CB -0.386 32.260 32.600 0.077 0.000 1.262 19 M HN -0.606 7.738 8.290 0.091 0.000 0.444 20 D N -2.677 117.827 120.400 0.174 0.000 2.351 20 D HA -0.254 4.728 4.640 0.093 -0.286 0.216 20 D C 2.573 179.004 176.300 0.218 0.000 0.968 20 D CA 2.660 56.750 54.000 0.150 0.000 0.899 20 D CB -0.167 40.709 40.800 0.126 0.000 0.907 20 D HN 0.053 8.519 8.370 0.161 0.000 0.514 21 F N 1.068 121.121 119.950 0.171 0.000 2.416 21 F HA -0.213 4.365 4.527 0.085 0.000 0.296 21 F C -0.262 175.528 175.800 -0.017 0.000 1.099 21 F CA 1.526 59.620 58.000 0.156 0.000 1.427 21 F CB 0.278 39.502 39.000 0.373 0.000 1.079 21 F HN -0.304 8.127 8.300 0.469 0.150 0.536 22 F N -3.359 116.376 119.950 -0.359 0.000 2.317 22 F HA -0.090 3.850 4.527 -0.978 0.000 0.290 22 F C 1.213 176.706 175.800 -0.512 0.000 1.075 22 F CA 2.920 60.567 58.000 -0.588 0.000 1.380 22 F CB 0.643 39.466 39.000 -0.295 0.000 1.093 22 F HN -0.210 8.242 8.300 0.425 0.103 0.524 23 N N -0.900 117.739 118.700 -0.100 0.000 2.207 23 N HA -0.294 4.337 4.740 -0.182 0.000 0.182 23 N C 1.375 176.791 175.510 -0.157 0.000 1.020 23 N CA 2.407 55.375 53.050 -0.136 0.000 0.858 23 N CB -1.200 37.254 38.487 -0.056 0.000 0.991 23 N HN -0.195 8.201 8.380 0.027 0.000 0.427 24 A N -0.686 122.061 122.820 -0.122 0.000 2.042 24 A HA -0.302 3.982 4.320 -0.061 0.000 0.222 24 A C 1.081 178.560 177.584 -0.175 0.000 1.167 24 A CA 2.585 54.562 52.037 -0.100 0.000 0.649 24 A CB -0.758 18.219 19.000 -0.038 0.000 0.809 24 A HN -0.559 7.547 8.150 -0.073 0.000 0.457 25 Q N -5.032 114.563 119.800 -0.342 0.000 2.250 25 Q HA -0.098 4.091 4.340 -0.252 0.000 0.200 25 Q C 2.293 178.159 176.000 -0.223 0.000 0.941 25 Q CA 1.878 57.443 55.803 -0.396 0.000 0.872 25 Q CB -0.156 28.025 28.738 -0.929 0.000 0.965 25 Q HN -0.386 7.473 8.270 -0.432 0.151 0.480 26 M N 0.113 119.583 119.600 -0.217 0.000 2.394 26 M HA -0.240 4.260 4.480 0.033 0.000 0.264 26 M C 1.626 177.897 176.300 -0.049 0.000 1.073 26 M CA 3.564 58.824 55.300 -0.067 0.000 1.111 26 M CB -0.155 32.388 32.600 -0.095 0.000 1.401 26 M HN -0.023 7.958 8.290 -0.303 0.126 0.448 27 R N -2.264 118.195 120.500 -0.067 0.000 2.276 27 R HA -0.024 4.297 4.340 -0.031 0.000 0.203 27 R C 2.171 178.453 176.300 -0.029 0.000 1.017 27 R CA 0.461 56.536 56.100 -0.040 0.000 1.010 27 R CB -0.667 29.610 30.300 -0.039 0.000 0.900 27 R HN 0.311 8.492 8.270 -0.099 0.030 0.469 28 L N -0.229 120.974 121.223 -0.034 0.000 1.952 28 L HA -0.391 3.936 4.340 -0.020 0.000 0.236 28 L C 1.698 178.563 176.870 -0.008 0.000 1.092 28 L CA 2.798 57.627 54.840 -0.019 0.000 0.817 28 L CB -0.355 41.698 42.059 -0.011 0.000 0.907 28 L HN -0.608 7.417 8.230 -0.052 0.175 0.438 29 G N -5.050 103.749 108.800 -0.001 0.000 2.479 29 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 29 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 29 G C -0.019 174.879 174.900 -0.004 0.000 1.115 29 G CA 0.513 45.613 45.100 -0.001 0.000 0.757 29 G HN 0.153 8.446 8.290 0.006 0.000 0.560 30 G N -0.936 107.860 108.800 -0.007 0.000 2.683 30 G HA2 -0.306 3.723 3.960 -0.011 0.000 0.234 30 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.234 30 G C -0.058 174.838 174.900 -0.008 0.000 1.135 30 G CA -0.335 44.760 45.100 -0.008 0.000 0.975 30 G HN -0.604 7.552 8.290 -0.008 0.129 0.511 31 L N -2.757 118.460 121.223 -0.010 0.000 2.554 31 L HA -0.062 4.274 4.340 -0.007 0.000 0.226 31 L C -0.601 176.262 176.870 -0.012 0.000 1.137 31 L CA 0.724 55.558 54.840 -0.010 0.000 0.863 31 L CB 0.313 42.365 42.059 -0.011 0.000 0.985 31 L HN -0.414 7.809 8.230 -0.013 0.000 0.451 32 T N -4.269 110.277 114.554 -0.013 0.000 2.971 32 T HA 0.089 4.436 4.350 -0.006 0.000 0.304 32 T C -1.148 173.548 174.700 -0.006 0.000 1.038 32 T CA -1.074 61.020 62.100 -0.010 0.000 1.007 32 T CB 2.226 71.085 68.868 -0.014 0.000 1.055 32 T HN -0.668 7.506 8.240 -0.014 0.057 0.451 33 Q N 4.199 123.998 119.800 -0.003 0.000 2.928 33 Q HA 0.191 4.530 4.340 -0.002 0.000 0.353 33 Q C -1.580 174.421 176.000 0.001 0.000 0.870 33 Q CA -0.011 55.791 55.803 -0.001 0.000 0.963 33 Q CB -0.160 28.577 28.738 -0.001 0.000 1.419 33 Q HN 0.342 8.612 8.270 -0.001 0.000 0.396 34 A N 2.009 124.830 122.820 0.002 0.000 2.483 34 A HA 0.626 4.949 4.320 0.004 0.000 0.286 34 A C -2.302 175.285 177.584 0.005 0.000 1.207 34 A CA -1.487 50.553 52.037 0.005 0.000 0.764 34 A CB 0.486 19.490 19.000 0.007 0.000 1.341 34 A HN 0.062 8.212 8.150 0.001 0.000 0.428 35 P HA 0.134 4.558 4.420 0.006 0.000 0.225 35 P C -1.146 176.159 177.300 0.009 0.000 1.768 35 P CA 0.071 63.175 63.100 0.007 0.000 0.943 35 P CB -1.823 29.881 31.700 0.007 0.000 1.936 36 G N 1.734 110.540 108.800 0.009 0.000 2.335 36 G HA2 0.001 3.969 3.960 0.012 0.000 0.291 36 G HA3 0.001 3.970 3.960 0.014 0.000 0.291 36 G C -2.655 172.252 174.900 0.011 0.000 1.261 36 G CA 0.181 45.288 45.100 0.012 0.000 0.871 36 G HN -0.163 8.048 8.290 0.007 0.083 0.491 37 N N -0.308 118.401 118.700 0.015 0.000 2.545 37 N HA 0.518 5.259 4.740 0.002 0.000 0.289 37 N C -1.558 173.962 175.510 0.016 0.000 1.279 37 N CA -1.643 51.413 53.050 0.011 0.000 0.824 37 N CB 0.348 38.845 38.487 0.016 0.000 1.395 37 N HN -0.121 8.271 8.380 0.020 0.000 0.526 38 P HA -0.094 4.335 4.420 0.015 0.000 0.209 38 P C -1.118 176.214 177.300 0.053 0.000 1.201 38 P CA 0.812 63.911 63.100 -0.002 0.000 0.911 38 P CB 0.257 31.913 31.700 -0.074 0.000 0.758 39 V N -2.256 117.683 119.914 0.041 0.000 2.928 39 V HA -0.384 4.150 4.120 0.543 -0.088 0.307 39 V C 0.037 176.234 176.094 0.173 0.000 1.105 39 V CA 1.329 63.775 62.300 0.242 0.000 1.223 39 V CB 0.003 31.953 31.823 0.211 0.000 0.930 39 V HN -0.411 7.751 8.190 -0.046 0.000 0.499 40 L N 4.061 125.394 121.223 0.182 0.000 2.758 40 L HA 0.265 4.651 4.340 0.076 0.000 0.234 40 L C -1.107 175.797 176.870 0.057 0.000 1.049 40 L CA 0.069 54.964 54.840 0.092 0.000 0.908 40 L CB 3.051 45.157 42.059 0.077 0.000 1.362 40 L HN 0.947 9.204 8.230 0.254 0.125 0.499 41 A N -0.001 122.845 122.820 0.044 0.000 2.522 41 A HA 0.388 4.875 4.320 0.009 -0.161 0.285 41 A C -2.003 175.570 177.584 -0.017 0.000 1.198 41 A CA -0.752 51.288 52.037 0.004 0.000 0.742 41 A CB 1.768 20.758 19.000 -0.016 0.000 1.176 41 A HN -0.303 7.771 8.150 0.060 0.112 0.444 42 V N 5.958 125.860 119.914 -0.020 0.000 2.233 42 V HA 0.220 4.481 4.120 -0.067 -0.180 0.261 42 V C -0.834 175.230 176.094 -0.049 0.000 1.076 42 V CA -2.147 60.116 62.300 -0.062 0.000 1.001 42 V CB -0.945 30.807 31.823 -0.118 0.000 1.206 42 V HN 0.356 8.670 8.190 -0.007 -0.128 0.468 43 Q N 1.627 121.418 119.800 -0.016 0.000 2.417 43 Q HA -0.064 4.348 4.340 -0.018 -0.083 0.241 43 Q C -0.337 175.661 176.000 -0.004 0.000 1.008 43 Q CA 0.952 56.752 55.803 -0.006 0.000 0.901 43 Q CB 1.238 29.980 28.738 0.007 0.000 1.259 43 Q HN -0.406 7.860 8.270 -0.007 0.000 0.489 44 I N -1.051 119.512 120.570 -0.013 0.000 2.947 44 I HA 0.059 4.187 4.170 -0.070 0.000 0.314 44 I C -0.604 175.500 176.117 -0.022 0.000 1.028 44 I CA -0.986 60.298 61.300 -0.026 0.000 1.077 44 I CB 2.342 40.323 38.000 -0.031 0.000 1.274 44 I HN 0.048 8.253 8.210 -0.008 0.000 0.485 45 N N 1.349 119.913 118.700 -0.226 0.000 2.238 45 N HA 0.359 4.934 4.740 -0.275 0.000 0.302 45 N C -1.079 174.036 175.510 -0.658 0.000 1.072 45 N CA -0.870 51.818 53.050 -0.603 0.000 0.792 45 N CB 2.937 40.443 38.487 -1.635 0.000 1.425 45 N HN 0.588 8.724 8.380 -0.260 0.088 0.478 46 Q N 2.300 121.694 119.800 -0.676 0.000 2.722 46 Q HA 0.014 3.482 4.340 -1.454 0.000 0.187 46 Q C 0.165 175.936 176.000 -0.382 0.000 1.110 46 Q CA 0.655 55.873 55.803 -0.975 0.000 0.798 46 Q CB 0.854 28.970 28.738 -1.036 0.000 3.872 46 Q HN 0.358 8.349 8.270 -0.464 0.000 0.411 47 D N -1.112 119.140 120.400 -0.247 0.000 3.798 47 D HA -0.328 4.298 4.640 -0.025 0.000 0.150 47 D C 0.308 176.681 176.300 0.122 0.000 0.953 47 D CA 2.148 56.155 54.000 0.012 0.000 1.089 47 D CB -1.473 39.423 40.800 0.160 0.000 0.535 47 D HN 0.163 8.307 8.370 -0.378 0.000 0.563 48 K N 1.794 122.371 120.400 0.294 0.000 2.362 48 K HA -0.259 4.158 4.320 0.161 0.000 0.202 48 K C -0.675 176.137 176.600 0.353 0.000 1.045 48 K CA 0.954 57.405 56.287 0.273 0.000 0.936 48 K CB 0.271 32.894 32.500 0.205 0.000 0.747 48 K HN 0.396 8.861 8.250 0.358 0.000 0.467 49 N N -3.391 115.546 118.700 0.394 0.000 2.468 49 N HA -0.356 4.562 4.740 -0.015 -0.187 0.274 49 N C -1.619 174.122 175.510 0.386 0.000 1.380 49 N CA 1.008 54.183 53.050 0.209 0.000 0.782 49 N CB -1.691 36.911 38.487 0.190 0.000 0.898 49 N HN -0.324 8.139 8.380 0.393 0.153 0.496 50 F N -4.594 115.400 119.950 0.074 0.000 2.711 50 F HA 0.357 4.797 4.527 -0.145 0.000 0.313 50 F C -2.789 172.912 175.800 -0.164 0.000 1.141 50 F CA -1.888 56.054 58.000 -0.097 0.000 0.941 50 F CB 2.215 41.207 39.000 -0.015 0.000 1.349 50 F HN -0.174 7.706 8.300 -0.701 0.000 0.464 51 A N -3.447 119.164 122.820 -0.348 0.000 2.532 51 A HA 0.483 4.708 4.320 -0.159 0.000 0.290 51 A C -2.860 174.433 177.584 -0.485 0.000 1.143 51 A CA -1.403 50.453 52.037 -0.302 0.000 0.728 51 A CB 3.671 22.499 19.000 -0.286 0.000 1.317 51 A HN 0.121 7.911 8.150 -0.600 0.000 0.414 52 F N -3.253 116.571 119.950 -0.210 0.000 2.576 52 F HA 0.904 5.522 4.527 -0.177 -0.197 0.313 52 F C -1.427 174.208 175.800 -0.275 0.000 1.078 52 F CA -1.432 56.458 58.000 -0.183 0.000 0.921 52 F CB 5.381 44.339 39.000 -0.070 0.000 1.232 52 F HN 0.077 8.372 8.300 -0.009 0.000 0.459 53 L N 0.213 121.359 121.223 -0.128 0.000 2.343 53 L HA 0.359 4.597 4.340 -0.171 0.000 0.278 53 L C -1.764 174.773 176.870 -0.554 0.000 0.996 53 L CA -0.783 53.914 54.840 -0.238 0.000 0.831 53 L CB 1.640 43.613 42.059 -0.143 0.000 1.232 53 L HN 0.611 8.804 8.230 -0.062 0.000 0.413 54 E N 4.016 124.026 120.200 -0.317 0.000 2.146 54 E HA 0.272 4.283 4.350 -0.566 0.000 0.282 54 E C -1.544 174.976 176.600 -0.134 0.000 0.989 54 E CA -1.347 54.831 56.400 -0.370 0.000 0.799 54 E CB 2.176 31.794 29.700 -0.137 0.000 1.088 54 E HN 0.819 8.972 8.360 -0.123 0.133 0.397 55 F N 5.194 125.161 119.950 0.027 0.000 2.411 55 F HA 0.378 4.918 4.527 0.022 0.000 0.352 55 F C 0.414 176.230 175.800 0.026 0.000 1.123 55 F CA -3.051 54.967 58.000 0.029 0.000 1.044 55 F CB 0.471 39.498 39.000 0.045 0.000 1.135 55 F HN 0.026 7.923 8.300 -0.673 0.000 0.461 56 R N 4.997 125.615 120.500 0.197 0.000 2.317 56 R HA -0.051 4.340 4.340 0.086 0.000 0.208 56 R C -0.334 176.028 176.300 0.104 0.000 0.914 56 R CA 1.010 57.176 56.100 0.109 0.000 1.060 56 R CB 0.305 30.649 30.300 0.074 0.000 1.015 56 R HN 0.721 9.116 8.270 0.208 0.000 0.498 57 S N -4.867 110.912 115.700 0.131 0.000 2.501 57 S HA -0.061 4.457 4.470 0.078 0.000 0.250 57 S C -0.777 173.874 174.600 0.084 0.000 0.959 57 S CA 0.121 58.373 58.200 0.088 0.000 1.250 57 S CB 1.071 64.305 63.200 0.057 0.000 0.933 57 S HN -0.365 7.989 8.310 0.186 0.067 0.420 58 V N 4.623 124.586 119.914 0.082 0.000 2.644 58 V HA -0.203 3.904 4.120 -0.022 0.000 0.303 58 V C -0.844 175.277 176.094 0.045 0.000 1.058 58 V CA 1.948 64.245 62.300 -0.004 0.000 1.228 58 V CB 0.573 32.274 31.823 -0.202 0.000 0.861 58 V HN -0.427 7.828 8.190 0.109 0.000 0.484 59 D N 7.366 127.779 120.400 0.021 0.000 2.889 59 D HA 0.095 4.777 4.640 0.070 0.000 0.243 59 D C -0.651 175.664 176.300 0.025 0.000 1.270 59 D CA 0.989 55.012 54.000 0.039 0.000 0.838 59 D CB -0.533 40.281 40.800 0.024 0.000 1.040 59 D HN 0.458 8.828 8.370 0.000 0.000 0.480 60 E N -1.746 118.464 120.200 0.017 0.000 2.601 60 E HA 0.161 4.513 4.350 0.003 0.000 0.219 60 E C 0.637 177.288 176.600 0.085 0.000 0.964 60 E CA -0.117 56.288 56.400 0.009 0.000 1.050 60 E CB 1.124 30.807 29.700 -0.028 0.000 1.068 60 E HN -0.605 7.663 8.360 0.007 0.097 0.496 61 T N 1.460 116.142 114.554 0.213 0.000 2.792 61 T HA -0.308 4.459 4.350 0.695 0.000 0.268 61 T C 0.927 175.747 174.700 0.200 0.000 1.059 61 T CA 4.261 66.597 62.100 0.393 0.000 1.136 61 T CB -0.413 68.677 68.868 0.369 0.000 0.846 61 T HN 0.104 8.470 8.240 0.210 0.000 0.489 62 T N -1.489 113.120 114.554 0.091 0.000 2.939 62 T HA -0.050 4.308 4.350 0.015 0.000 0.254 62 T C 1.956 176.650 174.700 -0.010 0.000 1.041 62 T CA 2.615 64.726 62.100 0.018 0.000 1.142 62 T CB -0.347 68.507 68.868 -0.022 0.000 0.874 62 T HN -0.302 7.940 8.240 0.080 0.047 0.452 63 Q N 0.761 120.541 119.800 -0.033 0.000 2.398 63 Q HA -0.044 4.223 4.340 -0.122 0.000 0.204 63 Q C 1.788 177.672 176.000 -0.193 0.000 0.932 63 Q CA 1.948 57.679 55.803 -0.119 0.000 0.916 63 Q CB -0.380 28.276 28.738 -0.137 0.000 1.024 63 Q HN -0.641 7.545 8.270 -0.013 0.076 0.504 64 A N 1.381 124.177 122.820 -0.040 0.000 1.997 64 A HA -0.391 3.946 4.320 0.029 0.000 0.221 64 A C 1.245 178.834 177.584 0.009 0.000 1.172 64 A CA 3.380 55.464 52.037 0.079 0.000 0.645 64 A CB -0.761 18.453 19.000 0.358 0.000 0.813 64 A HN 1.179 9.203 8.150 0.040 0.150 0.454 65 M N -1.873 117.732 119.600 0.008 0.000 2.435 65 M HA -0.441 4.103 4.480 0.108 0.000 0.262 65 M C 2.068 178.298 176.300 -0.117 0.000 1.065 65 M CA 3.287 58.595 55.300 0.014 0.000 1.076 65 M CB -0.466 32.142 32.600 0.014 0.000 1.403 65 M HN -0.410 7.866 8.290 0.021 0.027 0.454 66 A N 0.941 123.563 122.820 -0.330 0.000 1.978 66 A HA -0.230 3.937 4.320 -0.256 0.000 0.220 66 A C 1.070 178.393 177.584 -0.435 0.000 1.170 66 A CA 2.448 54.219 52.037 -0.442 0.000 0.636 66 A CB -0.633 17.972 19.000 -0.658 0.000 0.810 66 A HN 0.689 8.408 8.150 -0.362 0.214 0.448 67 F N -5.825 114.072 119.950 -0.087 0.000 2.811 67 F HA -0.123 4.313 4.527 -0.152 0.000 0.301 67 F C -0.534 175.215 175.800 -0.085 0.000 1.151 67 F CA -0.018 57.883 58.000 -0.164 0.000 1.412 67 F CB -0.980 37.788 39.000 -0.388 0.000 1.113 67 F HN -0.540 7.197 8.300 -0.717 0.132 0.579 68 D N 1.489 121.936 120.400 0.079 0.000 2.899 68 D HA -0.256 4.473 4.640 0.149 0.000 0.254 68 D C 0.994 177.357 176.300 0.105 0.000 1.320 68 D CA 1.670 55.732 54.000 0.104 0.000 0.929 68 D CB 0.431 41.270 40.800 0.065 0.000 1.148 68 D HN -0.440 7.689 8.370 -0.002 0.239 0.571 69 G N 5.202 114.084 108.800 0.136 0.000 4.391 69 G HA2 -0.399 3.799 3.960 0.146 0.000 0.210 69 G HA3 -0.399 3.627 3.960 0.110 0.000 0.210 69 G C -0.684 174.315 174.900 0.164 0.000 1.547 69 G CA -0.331 44.851 45.100 0.136 0.000 1.103 69 G HN 0.146 8.532 8.290 0.160 0.000 0.637 70 I N 0.318 120.973 120.570 0.140 0.000 4.909 70 I HA -0.477 3.772 4.170 0.130 0.000 0.038 70 I C -2.210 174.040 176.117 0.221 0.000 0.635 70 I CA 2.188 63.586 61.300 0.163 0.000 0.207 70 I CB 0.278 38.341 38.000 0.105 0.000 0.321 70 I HN -0.426 7.813 8.210 0.113 0.040 0.152 71 I N -3.111 117.684 120.570 0.374 0.000 2.611 71 I HA 0.171 4.442 4.170 0.169 0.000 0.287 71 I C -1.973 174.221 176.117 0.128 0.000 1.184 71 I CA -1.083 60.359 61.300 0.237 0.000 1.054 71 I CB 0.514 38.597 38.000 0.139 0.000 1.257 71 I HN -0.104 8.465 8.210 0.599 0.000 0.435 72 F N 7.531 127.324 119.950 -0.262 0.000 2.493 72 F HA 0.138 3.840 4.527 -1.375 0.000 0.329 72 F C -0.674 174.905 175.800 -0.367 0.000 1.126 72 F CA -1.508 56.057 58.000 -0.724 0.000 0.937 72 F CB 2.847 41.499 39.000 -0.580 0.000 1.146 72 F HN -0.230 8.141 8.300 0.118 0.000 0.442 73 Q N 5.512 124.665 119.800 -1.079 0.000 2.435 73 Q HA -0.264 3.704 4.340 -0.621 0.000 0.286 73 Q C -0.255 175.549 176.000 -0.327 0.000 1.229 73 Q CA 0.331 55.716 55.803 -0.696 0.000 0.884 73 Q CB -0.401 27.901 28.738 -0.728 0.000 1.245 73 Q HN 0.525 7.977 8.270 -1.363 0.000 0.488 74 G N -4.055 104.601 108.800 -0.240 0.000 2.367 74 G HA2 -0.335 3.575 3.960 -0.083 0.000 0.295 74 G HA3 -0.335 3.560 3.960 -0.108 0.000 0.295 74 G C -1.818 173.042 174.900 -0.066 0.000 1.019 74 G CA 0.297 45.328 45.100 -0.116 0.000 1.224 74 G HN 0.064 8.173 8.290 -0.282 0.012 0.510 75 Q N -0.923 118.859 119.800 -0.030 0.000 2.430 75 Q HA 0.014 4.367 4.340 0.023 0.000 0.253 75 Q C -1.437 174.610 176.000 0.078 0.000 0.945 75 Q CA -1.135 54.683 55.803 0.026 0.000 0.964 75 Q CB 2.216 30.973 28.738 0.031 0.000 1.460 75 Q HN -0.471 7.778 8.270 -0.034 0.000 0.428 76 S N 5.345 121.093 115.700 0.079 0.000 2.563 76 S HA -0.148 4.388 4.470 0.110 0.000 0.269 76 S C -0.775 173.905 174.600 0.134 0.000 1.364 76 S CA 1.054 59.316 58.200 0.102 0.000 1.010 76 S CB 0.638 63.887 63.200 0.083 0.000 0.877 76 S HN 0.209 8.556 8.310 0.061 0.000 0.549 77 L N -1.552 119.762 121.223 0.151 0.000 2.171 77 L HA 0.714 5.263 4.340 0.159 -0.114 0.253 77 L C -1.308 175.650 176.870 0.147 0.000 1.054 77 L CA -1.903 53.037 54.840 0.167 0.000 0.927 77 L CB 3.476 45.668 42.059 0.222 0.000 1.513 77 L HN -0.062 8.179 8.230 0.142 0.075 0.471 78 K N 0.615 121.108 120.400 0.154 0.000 2.739 78 K HA 0.249 4.842 4.320 0.142 -0.189 0.288 78 K C -1.693 175.025 176.600 0.196 0.000 1.142 78 K CA -0.404 55.980 56.287 0.161 0.000 1.060 78 K CB 1.872 34.471 32.500 0.165 0.000 1.338 78 K HN 0.052 8.439 8.250 0.151 -0.047 0.514 79 I N 4.831 125.516 120.570 0.192 0.000 2.638 79 I HA 0.211 4.722 4.170 0.201 -0.220 0.286 79 I C 0.326 176.588 176.117 0.241 0.000 1.088 79 I CA 0.157 61.591 61.300 0.222 0.000 1.397 79 I CB 1.215 39.353 38.000 0.230 0.000 1.414 79 I HN 0.508 9.109 8.210 0.169 -0.289 0.566 80 R N 4.586 125.270 120.500 0.307 0.000 2.987 80 R HA 0.415 4.826 4.340 0.119 0.000 0.248 80 R C -1.473 174.918 176.300 0.151 0.000 1.264 80 R CA -2.523 53.683 56.100 0.177 0.000 1.026 80 R CB 3.715 34.024 30.300 0.016 0.000 1.286 80 R HN 0.711 9.078 8.270 0.354 0.116 0.483 81 R N 0.027 120.587 120.500 0.099 0.000 2.312 81 R HA 0.397 4.828 4.340 0.151 0.000 0.310 81 R C -1.354 175.038 176.300 0.154 0.000 1.064 81 R CA -2.064 54.112 56.100 0.128 0.000 0.983 81 R CB 0.168 30.523 30.300 0.092 0.000 1.139 81 R HN 0.384 8.685 8.270 0.051 0.000 0.536 82 P HA 0.110 4.635 4.420 0.175 0.000 0.237 82 P C -1.746 175.661 177.300 0.178 0.000 1.723 82 P CA 0.158 63.399 63.100 0.235 0.000 0.882 82 P CB -1.577 30.397 31.700 0.456 0.000 1.810 83 H N -0.735 118.389 119.070 0.090 0.000 3.067 83 H HA 0.084 4.682 4.556 0.069 0.000 0.241 83 H C -0.771 174.626 175.328 0.114 0.000 0.961 83 H CA 0.659 56.758 56.048 0.085 0.000 1.123 83 H CB 2.938 32.739 29.762 0.065 0.000 1.448 83 H HN -0.109 8.211 8.280 0.232 0.099 0.457 84 D N -0.048 120.522 120.400 0.283 0.000 2.740 84 D HA -0.429 4.350 4.640 0.231 0.000 0.231 84 D C -0.997 175.495 176.300 0.319 0.000 1.194 84 D CA 0.829 54.967 54.000 0.231 0.000 0.673 84 D CB -1.835 39.022 40.800 0.095 0.000 0.995 84 D HN -0.403 8.122 8.370 0.257 0.000 0.411 85 Y N -2.128 118.310 120.300 0.230 0.000 2.314 85 Y HA 0.004 4.702 4.550 0.245 0.000 0.334 85 Y C 0.286 176.239 175.900 0.089 0.000 1.266 85 Y CA -1.544 56.686 58.100 0.217 0.000 1.391 85 Y CB 0.641 39.198 38.460 0.162 0.000 1.306 85 Y HN -0.752 8.008 8.280 0.800 0.000 0.558 86 Q N -0.673 118.868 119.800 -0.432 0.000 2.406 86 Q HA -0.222 3.943 4.340 -0.292 0.000 0.320 86 Q C -1.897 173.906 176.000 -0.328 0.000 1.288 86 Q CA -0.402 55.087 55.803 -0.525 0.000 0.925 86 Q CB -0.543 27.602 28.738 -0.989 0.000 1.019 86 Q HN 0.470 8.670 8.270 -0.116 0.000 0.300 87 P HA 0.048 4.422 4.420 -0.077 0.000 0.268 87 P C -0.778 176.468 177.300 -0.089 0.000 1.541 87 P CA -0.785 62.259 63.100 -0.093 0.000 1.093 87 P CB -0.104 31.563 31.700 -0.055 0.000 1.551 88 L N 6.483 127.652 121.223 -0.090 0.000 2.852 88 L HA -0.109 4.184 4.340 -0.079 0.000 0.281 88 L C -1.014 175.827 176.870 -0.047 0.000 1.110 88 L CA -0.265 54.534 54.840 -0.068 0.000 1.030 88 L CB -0.405 41.624 42.059 -0.049 0.000 1.405 88 L HN -0.083 8.089 8.230 -0.097 0.000 0.464 89 P HA 0.633 5.034 4.420 -0.031 0.000 0.277 89 P C -0.664 176.620 177.300 -0.026 0.000 1.271 89 P CA -0.224 62.856 63.100 -0.034 0.000 0.795 89 P CB 1.221 32.901 31.700 -0.034 0.000 1.101 90 G N 0.000 108.787 108.800 -0.021 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 90 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 90 G HN 0.000 8.278 8.290 -0.021 0.000 0.925