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 1dtv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHTPDESFL cYQPDQVccF IcRGAAPLPS EGEcNPHPTA PWcREGAVEW DATA SEQUENCE VPYSTGQcRT TcIPYVE 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 3.928 3.960 -0.054 0.000 0.244 1 G C 0.000 174.826 174.900 -0.123 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 S N 0.078 115.688 115.700 -0.150 0.000 2.721 2 S HA 0.221 4.429 4.470 -0.436 0.000 0.296 2 S C -1.309 173.098 174.600 -0.322 0.000 1.093 2 S CA -0.638 57.365 58.200 -0.328 0.000 0.959 2 S CB 1.277 64.327 63.200 -0.250 0.000 1.301 2 S HN -0.306 7.944 8.310 -0.099 0.000 0.550 3 H N 1.049 120.118 119.070 -0.002 0.000 2.899 3 H HA 0.013 4.564 4.556 -0.007 0.000 0.303 3 H C -0.424 174.906 175.328 0.004 0.000 1.042 3 H CA 0.173 56.219 56.048 -0.003 0.000 1.479 3 H CB 0.408 30.167 29.762 -0.004 0.000 1.493 3 H HN 0.008 7.707 8.280 -0.970 0.000 0.534 4 T N 5.067 119.676 114.554 0.092 0.000 2.870 4 T HA 0.064 4.447 4.350 0.055 0.000 0.300 4 T C -1.431 173.319 174.700 0.083 0.000 0.989 4 T CA -1.557 60.584 62.100 0.068 0.000 1.139 4 T CB 0.331 69.230 68.868 0.052 0.000 0.920 4 T HN 0.224 8.511 8.240 0.080 0.000 0.537 5 P HA 0.213 4.674 4.420 0.068 0.000 0.277 5 P C -1.523 175.826 177.300 0.083 0.000 1.240 5 P CA -0.832 62.309 63.100 0.068 0.000 0.798 5 P CB 0.941 32.670 31.700 0.048 0.000 0.979 6 D N -2.195 118.258 120.400 0.089 0.000 2.228 6 D HA 0.362 5.210 4.640 0.156 -0.114 0.247 6 D C -0.869 175.460 176.300 0.048 0.000 0.995 6 D CA -1.259 52.817 54.000 0.127 0.000 0.903 6 D CB 1.934 42.860 40.800 0.210 0.000 1.205 6 D HN -0.090 8.324 8.370 0.074 0.000 0.459 7 E N 0.059 120.272 120.200 0.021 0.000 2.518 7 E HA 0.443 4.698 4.350 -0.158 0.000 0.241 7 E C -1.909 174.530 176.600 -0.268 0.000 0.899 7 E CA -2.896 53.398 56.400 -0.176 0.000 0.888 7 E CB 4.283 33.796 29.700 -0.311 0.000 1.426 7 E HN 0.060 8.483 8.360 0.106 0.000 0.401 8 S N -2.348 113.009 115.700 -0.571 0.000 2.543 8 S HA 0.911 5.537 4.470 -0.188 -0.269 0.271 8 S C -1.366 172.809 174.600 -0.708 0.000 1.148 8 S CA -1.147 56.803 58.200 -0.417 0.000 0.914 8 S CB 2.631 65.712 63.200 -0.198 0.000 1.096 8 S HN -0.009 7.853 8.310 -0.746 0.000 0.471 9 F N 1.187 121.166 119.950 0.049 0.000 2.493 9 F HA 0.773 5.504 4.527 0.092 -0.149 0.329 9 F C -0.792 175.120 175.800 0.186 0.000 1.126 9 F CA -1.845 56.190 58.000 0.058 0.000 0.937 9 F CB 3.315 42.255 39.000 -0.100 0.000 1.146 9 F HN 0.807 9.257 8.300 0.251 0.000 0.442 10 L N 2.720 124.148 121.223 0.342 0.000 2.264 10 L HA 0.413 5.093 4.340 0.328 -0.143 0.289 10 L C -1.023 176.115 176.870 0.446 0.000 1.044 10 L CA -1.063 53.967 54.840 0.317 0.000 0.807 10 L CB 2.122 44.215 42.059 0.056 0.000 1.192 10 L HN 0.709 9.138 8.230 0.331 0.000 0.425 11 c N 7.307 126.195 118.600 0.479 0.000 2.394 11 c HA 0.507 5.387 4.570 0.306 -0.127 0.362 11 c C -0.527 173.691 174.090 0.213 0.000 1.268 11 c CA -0.322 56.228 56.329 0.368 0.000 1.828 11 c CB -1.468 41.319 42.510 0.461 0.000 2.442 11 c HN 0.921 9.438 8.230 0.648 0.102 0.549 12 Y N 4.591 124.964 120.300 0.122 0.000 2.387 12 Y HA 0.216 4.782 4.550 0.026 0.000 0.336 12 Y C -1.537 174.460 175.900 0.162 0.000 1.067 12 Y CA -0.339 57.828 58.100 0.112 0.000 1.114 12 Y CB 3.801 42.347 38.460 0.142 0.000 1.208 12 Y HN 0.946 9.377 8.280 0.425 0.105 0.458 13 Q N 0.967 120.947 119.800 0.300 0.000 2.359 13 Q HA 0.550 5.009 4.340 0.197 0.000 0.274 13 Q C -1.320 174.843 176.000 0.272 0.000 1.074 13 Q CA -3.640 52.304 55.803 0.235 0.000 0.810 13 Q CB 3.546 32.367 28.738 0.138 0.000 1.342 13 Q HN 0.366 8.805 8.270 0.281 0.000 0.427 14 P HA -0.102 4.329 4.420 0.018 0.000 0.229 14 P C -1.650 175.559 177.300 -0.151 0.000 1.150 14 P CA 1.814 64.918 63.100 0.006 0.000 0.765 14 P CB 0.187 31.892 31.700 0.008 0.000 0.783 15 D N -7.031 113.325 120.400 -0.073 0.000 2.602 15 D HA 0.054 4.597 4.640 -0.308 -0.088 0.265 15 D C -1.941 174.368 176.300 0.014 0.000 1.454 15 D CA -1.011 52.908 54.000 -0.134 0.000 0.795 15 D CB 0.607 41.358 40.800 -0.082 0.000 1.140 15 D HN 0.115 8.424 8.370 0.042 0.085 0.486 16 Q N -1.975 117.968 119.800 0.239 0.000 2.438 16 Q HA 0.458 5.000 4.340 0.099 -0.142 0.272 16 Q C -2.598 173.395 176.000 -0.012 0.000 0.994 16 Q CA -0.264 55.621 55.803 0.136 0.000 0.887 16 Q CB 4.866 33.607 28.738 0.005 0.000 1.432 16 Q HN -0.409 7.945 8.270 0.359 0.132 0.392 17 V N -2.807 116.821 119.914 -0.476 0.000 2.569 17 V HA 0.820 4.737 4.120 -0.663 -0.195 0.301 17 V C -1.753 174.002 176.094 -0.565 0.000 1.044 17 V CA -2.631 59.146 62.300 -0.871 0.000 0.874 17 V CB 1.721 32.421 31.823 -1.872 0.000 1.002 17 V HN 0.130 8.047 8.190 -0.456 0.000 0.424 18 c N 5.721 124.157 118.600 -0.273 0.000 2.298 18 c HA 0.903 5.559 4.570 -0.201 -0.207 0.323 18 c C 0.090 174.053 174.090 -0.211 0.000 1.284 18 c CA -1.514 54.653 56.329 -0.271 0.000 1.577 18 c CB 0.655 42.887 42.510 -0.463 0.000 2.249 18 c HN 0.461 8.581 8.230 -0.184 0.000 0.497 19 c N 3.600 122.137 118.600 -0.105 0.000 2.341 19 c HA 0.821 5.640 4.570 0.177 -0.142 0.338 19 c C -1.799 172.141 174.090 -0.250 0.000 1.257 19 c CA -3.486 52.779 56.329 -0.106 0.000 1.883 19 c CB 1.179 43.430 42.510 -0.431 0.000 2.334 19 c HN 0.733 9.051 8.230 0.146 0.000 0.524 20 F N 1.614 121.517 119.950 -0.078 0.000 2.565 20 F HA 0.839 5.349 4.527 -0.184 -0.093 0.313 20 F C -1.157 174.573 175.800 -0.117 0.000 1.091 20 F CA -2.895 55.036 58.000 -0.116 0.000 0.915 20 F CB 3.371 42.327 39.000 -0.073 0.000 1.208 20 F HN 0.398 9.096 8.300 0.663 0.000 0.453 21 I N 1.794 122.324 120.570 -0.066 0.000 2.339 21 I HA 0.627 5.012 4.170 -0.010 -0.221 0.290 21 I C -1.188 174.863 176.117 -0.111 0.000 0.994 21 I CA -1.467 59.776 61.300 -0.094 0.000 1.191 21 I CB 2.813 40.728 38.000 -0.142 0.000 1.343 21 I HN -0.111 7.968 8.210 -0.218 0.000 0.458 22 c N 8.350 127.041 118.600 0.153 0.000 2.435 22 c HA 0.815 5.707 4.570 0.231 -0.184 0.333 22 c C -0.253 174.063 174.090 0.377 0.000 1.202 22 c CA -1.735 54.751 56.329 0.262 0.000 1.830 22 c CB 3.041 45.698 42.510 0.245 0.000 2.326 22 c HN 0.320 8.670 8.230 0.201 0.000 0.507 23 R N 3.026 123.802 120.500 0.461 0.000 2.696 23 R HA 0.287 4.777 4.340 0.251 0.000 0.355 23 R C -1.048 175.366 176.300 0.190 0.000 1.138 23 R CA -1.107 55.166 56.100 0.289 0.000 1.059 23 R CB -1.154 29.262 30.300 0.194 0.000 1.380 23 R HN 0.302 8.919 8.270 0.579 0.000 0.578 24 G N -1.778 107.137 108.800 0.192 0.000 4.242 24 G HA2 -0.043 3.987 3.960 0.118 0.000 0.159 24 G HA3 -0.043 4.000 3.960 0.139 0.000 0.159 24 G C -2.172 172.802 174.900 0.123 0.000 0.921 24 G CA 0.584 45.769 45.100 0.141 0.000 0.910 24 G HN 0.051 8.396 8.290 0.219 0.076 0.419 25 A N -0.876 122.005 122.820 0.101 0.000 4.208 25 A HA 0.404 4.721 4.320 -0.006 0.000 0.243 25 A C -2.521 174.844 177.584 -0.365 0.000 0.946 25 A CA -0.637 51.384 52.037 -0.026 0.000 0.652 25 A CB 1.591 20.703 19.000 0.187 0.000 1.617 25 A HN -0.363 7.864 8.150 0.128 0.000 0.824 26 A N -1.966 120.347 122.820 -0.845 0.000 2.504 26 A HA 0.534 4.119 4.320 -1.225 0.000 0.285 26 A C -3.070 173.441 177.584 -1.788 0.000 1.261 26 A CA -2.163 49.064 52.037 -1.350 0.000 0.741 26 A CB 0.269 18.348 19.000 -1.535 0.000 1.327 26 A HN 0.036 7.767 8.150 -0.698 0.000 0.441 27 P HA 0.197 4.061 4.420 -0.928 0.000 0.278 27 P C -1.594 175.494 177.300 -0.354 0.000 1.258 27 P CA -1.512 60.965 63.100 -1.038 0.000 0.811 27 P CB 1.023 31.695 31.700 -1.712 0.000 1.063 28 L N -0.260 121.061 121.223 0.163 0.000 2.261 28 L HA 0.180 4.637 4.340 0.195 0.000 0.289 28 L C -1.097 175.791 176.870 0.030 0.000 1.059 28 L CA -1.753 53.200 54.840 0.188 0.000 0.816 28 L CB 0.045 42.208 42.059 0.174 0.000 1.191 28 L HN 0.100 8.444 8.230 0.191 0.000 0.431 29 P HA 0.144 4.568 4.420 0.008 0.000 0.273 29 P C -0.987 176.331 177.300 0.030 0.000 1.319 29 P CA 0.089 63.191 63.100 0.003 0.000 0.885 29 P CB 0.164 31.858 31.700 -0.010 0.000 1.015 30 S N 3.682 119.411 115.700 0.048 0.000 2.787 30 S HA 0.094 4.585 4.470 0.034 0.000 0.255 30 S C -0.328 174.301 174.600 0.049 0.000 1.051 30 S CA 0.573 58.799 58.200 0.043 0.000 1.124 30 S CB 0.677 63.902 63.200 0.041 0.000 1.104 30 S HN 0.257 8.604 8.310 0.062 0.000 0.623 31 E N -0.462 119.777 120.200 0.064 0.000 2.759 31 E HA 0.138 4.519 4.350 0.051 0.000 0.220 31 E C -1.265 175.381 176.600 0.076 0.000 0.974 31 E CA -0.441 55.997 56.400 0.064 0.000 1.148 31 E CB 0.934 30.675 29.700 0.067 0.000 1.059 31 E HN -0.019 8.385 8.360 0.073 0.000 0.493 32 G N -0.917 107.931 108.800 0.081 0.000 2.563 32 G HA2 -0.010 4.004 3.960 0.090 0.000 0.068 32 G HA3 -0.010 4.186 3.960 0.125 -0.161 0.068 32 G C -1.785 173.174 174.900 0.100 0.000 1.001 32 G CA -0.153 45.007 45.100 0.101 0.000 1.188 32 G HN -0.404 7.929 8.290 0.071 0.000 0.512 33 E N -1.722 118.558 120.200 0.134 0.000 2.458 33 E HA 0.381 4.776 4.350 0.075 0.000 0.278 33 E C -2.497 174.192 176.600 0.149 0.000 1.004 33 E CA -1.500 54.968 56.400 0.115 0.000 0.823 33 E CB 3.327 33.095 29.700 0.113 0.000 1.396 33 E HN -0.287 8.178 8.360 0.175 0.000 0.463 34 c N -2.217 116.450 118.600 0.112 0.000 3.082 34 c HA 0.927 5.847 4.570 0.256 -0.196 0.324 34 c C -1.353 172.842 174.090 0.174 0.000 1.210 34 c CA -1.219 55.200 56.329 0.151 0.000 1.366 34 c CB 2.939 45.449 42.510 0.001 0.000 1.756 34 c HN 0.433 8.708 8.230 0.076 0.000 0.485 35 N N 0.071 118.936 118.700 0.275 0.000 2.825 35 N HA 0.546 5.464 4.740 0.297 0.000 0.253 35 N C -3.235 172.450 175.510 0.291 0.000 1.426 35 N CA -1.900 51.316 53.050 0.277 0.000 0.851 35 N CB 2.643 41.227 38.487 0.162 0.000 1.470 35 N HN 0.026 8.602 8.380 0.327 0.000 0.517 36 P HA 0.295 4.692 4.420 -0.390 -0.211 0.267 36 P C -0.963 176.335 177.300 -0.004 0.000 1.209 36 P CA 0.536 63.584 63.100 -0.088 0.000 0.763 36 P CB 0.208 31.855 31.700 -0.090 0.000 0.816 37 H N 5.826 124.803 119.070 -0.156 0.000 2.821 37 H HA 0.337 4.861 4.556 -0.054 0.000 0.373 37 H C -1.643 173.608 175.328 -0.128 0.000 1.165 37 H CA -2.245 53.753 56.048 -0.084 0.000 1.154 37 H CB 3.478 33.236 29.762 -0.006 0.000 1.765 37 H HN 0.146 8.355 8.280 -0.118 0.000 0.549 38 P HA 0.086 4.462 4.420 -0.073 0.000 0.298 38 P C -1.378 175.912 177.300 -0.017 0.000 1.404 38 P CA 0.075 63.148 63.100 -0.045 0.000 0.795 38 P CB 1.170 32.826 31.700 -0.073 0.000 1.842 39 T N -4.267 110.254 114.554 -0.055 0.000 3.842 39 T HA 0.212 4.412 4.350 -0.249 0.000 0.336 39 T C -1.403 173.164 174.700 -0.222 0.000 0.900 39 T CA -1.026 60.964 62.100 -0.183 0.000 1.022 39 T CB 1.489 70.240 68.868 -0.195 0.000 1.068 39 T HN -0.262 7.951 8.240 -0.046 0.000 0.464 40 A N 6.353 128.965 122.820 -0.346 0.000 2.261 40 A HA 0.222 4.483 4.320 -0.098 0.000 0.275 40 A C -0.670 176.729 177.584 -0.308 0.000 1.246 40 A CA -0.950 50.929 52.037 -0.264 0.000 0.810 40 A CB -0.571 18.291 19.000 -0.230 0.000 1.168 40 A HN 0.325 8.189 8.150 -0.476 0.000 0.506 41 P HA 0.040 4.404 4.420 -0.093 0.000 0.224 41 P C 0.623 177.891 177.300 -0.054 0.000 1.157 41 P CA 2.038 65.095 63.100 -0.072 0.000 0.799 41 P CB 0.375 32.089 31.700 0.022 0.000 0.809 42 W N -3.856 117.419 121.300 -0.043 0.000 2.476 42 W HA -0.229 4.396 4.660 -0.059 0.000 0.281 42 W C 0.487 176.948 176.519 -0.097 0.000 1.230 42 W CA 1.693 58.997 57.345 -0.068 0.000 1.287 42 W CB -2.044 27.370 29.460 -0.076 0.000 1.108 42 W HN -0.131 8.024 8.180 0.002 0.026 0.567 43 c N 3.202 121.165 118.600 -1.062 0.000 2.442 43 c HA -0.314 3.590 4.570 -1.110 0.000 0.279 43 c C 2.435 176.275 174.090 -0.417 0.000 1.237 43 c CA 2.572 58.282 56.329 -1.032 0.000 1.722 43 c CB -1.028 40.799 42.510 -1.140 0.000 2.056 43 c HN -0.012 7.328 8.230 -1.452 0.019 0.469 44 R N -1.401 118.902 120.500 -0.327 0.000 2.115 44 R HA -0.266 3.970 4.340 -0.173 0.000 0.230 44 R C 1.931 178.169 176.300 -0.104 0.000 1.111 44 R CA 2.926 58.919 56.100 -0.178 0.000 0.976 44 R CB 0.051 30.268 30.300 -0.139 0.000 0.870 44 R HN -0.667 7.369 8.270 -0.389 0.000 0.445 45 E N -2.406 117.749 120.200 -0.076 0.000 2.208 45 E HA -0.129 4.209 4.350 -0.020 0.000 0.193 45 E C 1.210 177.810 176.600 -0.000 0.000 0.988 45 E CA 1.764 58.154 56.400 -0.016 0.000 0.828 45 E CB 0.237 29.949 29.700 0.019 0.000 0.763 45 E HN -0.462 7.823 8.360 -0.103 0.013 0.478 46 G N -3.509 105.297 108.800 0.010 0.000 2.939 46 G HA2 0.101 4.066 3.960 0.009 0.000 0.216 46 G HA3 0.101 4.098 3.960 0.062 0.000 0.216 46 G C -1.183 173.692 174.900 -0.042 0.000 1.125 46 G CA -0.172 44.937 45.100 0.015 0.000 0.766 46 G HN -0.336 7.935 8.290 0.002 0.020 0.541 47 A N 1.584 124.351 122.820 -0.088 0.000 2.621 47 A HA 0.239 4.606 4.320 -0.154 -0.140 0.329 47 A C -1.986 175.525 177.584 -0.122 0.000 1.458 47 A CA -0.828 51.120 52.037 -0.149 0.000 1.052 47 A CB -0.559 18.310 19.000 -0.219 0.000 1.142 47 A HN -0.266 7.828 8.150 -0.095 0.000 0.523 48 V N 1.729 121.595 119.914 -0.081 0.000 2.647 48 V HA 0.217 4.335 4.120 -0.004 0.000 0.305 48 V C -1.962 174.142 176.094 0.017 0.000 1.162 48 V CA -0.980 61.309 62.300 -0.018 0.000 1.248 48 V CB 0.162 31.988 31.823 0.005 0.000 1.508 48 V HN -0.005 8.138 8.190 -0.078 0.000 0.647 49 E N 0.460 120.639 120.200 -0.035 0.000 2.310 49 E HA 0.128 4.578 4.350 0.167 0.000 0.243 49 E C -2.598 174.006 176.600 0.006 0.000 1.027 49 E CA -1.453 54.984 56.400 0.062 0.000 0.887 49 E CB 1.757 31.469 29.700 0.019 0.000 1.828 49 E HN -0.438 7.823 8.360 -0.165 0.000 0.456 50 W N -2.599 118.724 121.300 0.038 0.000 3.419 50 W HA 0.146 4.846 4.660 0.067 0.000 0.298 50 W C -2.115 174.443 176.519 0.065 0.000 1.260 50 W CA 0.160 57.538 57.345 0.055 0.000 1.199 50 W CB 2.836 32.324 29.460 0.048 0.000 1.349 50 W HN -0.054 8.252 8.180 0.210 0.000 0.557 51 V N 0.879 120.989 119.914 0.327 0.000 3.048 51 V HA 0.475 4.720 4.120 0.207 0.000 0.303 51 V C -2.804 173.443 176.094 0.255 0.000 1.214 51 V CA -4.065 58.374 62.300 0.231 0.000 0.984 51 V CB 4.289 36.209 31.823 0.160 0.000 1.054 51 V HN -0.053 8.360 8.190 0.371 0.000 0.430 52 P HA 0.123 4.855 4.420 0.205 -0.189 0.275 52 P C -2.120 175.289 177.300 0.180 0.000 1.276 52 P CA -0.314 62.891 63.100 0.175 0.000 0.782 52 P CB -0.832 30.932 31.700 0.106 0.000 0.851 53 Y N 6.766 127.114 120.300 0.081 0.000 2.528 53 Y HA 0.137 4.707 4.550 0.033 0.000 0.335 53 Y C 0.551 176.462 175.900 0.019 0.000 1.093 53 Y CA -1.601 56.524 58.100 0.041 0.000 1.134 53 Y CB 3.111 41.588 38.460 0.029 0.000 1.253 53 Y HN 0.546 8.926 8.280 0.328 0.097 0.478 54 S N 3.726 118.670 115.700 -1.260 0.000 2.327 54 S HA -0.404 3.766 4.470 -0.499 0.000 0.374 54 S C 0.668 175.133 174.600 -0.225 0.000 1.025 54 S CA 3.364 61.076 58.200 -0.814 0.000 2.076 54 S CB -0.239 62.245 63.200 -1.194 0.000 1.611 54 S HN 0.665 7.886 8.310 -1.816 0.000 0.473 55 T N -2.482 112.088 114.554 0.026 0.000 3.194 55 T HA 0.075 4.451 4.350 0.043 0.000 0.251 55 T C -0.390 174.421 174.700 0.184 0.000 1.132 55 T CA -0.121 62.050 62.100 0.118 0.000 1.028 55 T CB 0.290 69.234 68.868 0.127 0.000 0.976 55 T HN 0.173 8.501 8.240 0.147 0.000 0.535 56 G N -0.537 108.439 108.800 0.293 0.000 2.450 56 G HA2 0.099 4.161 3.960 0.169 0.000 0.273 56 G HA3 0.099 4.196 3.960 0.228 0.000 0.273 56 G C -3.506 171.576 174.900 0.303 0.000 1.221 56 G CA 0.236 45.483 45.100 0.245 0.000 0.900 56 G HN -0.520 7.808 8.290 0.402 0.203 0.483 57 Q N 0.754 120.742 119.800 0.313 0.000 2.330 57 Q HA 0.674 5.451 4.340 0.366 -0.217 0.269 57 Q C -1.541 174.748 176.000 0.481 0.000 1.022 57 Q CA -0.911 55.136 55.803 0.407 0.000 0.796 57 Q CB 2.924 31.906 28.738 0.407 0.000 1.271 57 Q HN -0.129 8.316 8.270 0.292 0.000 0.450 58 c N 4.721 123.505 118.600 0.308 0.000 2.626 58 c HA 0.839 5.546 4.570 -0.074 -0.181 0.310 58 c C -0.733 173.269 174.090 -0.146 0.000 1.191 58 c CA -1.322 55.017 56.329 0.016 0.000 1.517 58 c CB 3.281 45.751 42.510 -0.067 0.000 2.102 58 c HN 0.592 9.017 8.230 0.325 0.000 0.479 59 R N 1.868 122.037 120.500 -0.551 0.000 2.828 59 R HA 0.371 4.557 4.340 -0.256 0.000 0.264 59 R C -1.672 174.462 176.300 -0.276 0.000 1.022 59 R CA -1.656 54.142 56.100 -0.504 0.000 1.021 59 R CB 2.541 32.258 30.300 -0.972 0.000 1.163 59 R HN 0.526 8.362 8.270 -0.724 0.000 0.494 60 T N -0.693 113.693 114.554 -0.280 0.000 2.786 60 T HA 0.814 5.125 4.350 -0.449 -0.231 0.316 60 T C -1.111 173.372 174.700 -0.362 0.000 1.503 60 T CA -1.039 60.787 62.100 -0.457 0.000 1.019 60 T CB 1.861 70.190 68.868 -0.899 0.000 1.415 60 T HN -0.042 8.051 8.240 -0.245 0.000 0.496 61 T N 2.621 116.953 114.554 -0.371 0.000 2.900 61 T HA 0.306 4.562 4.350 -0.156 0.000 0.303 61 T C -2.918 171.709 174.700 -0.120 0.000 1.142 61 T CA -0.578 61.424 62.100 -0.164 0.000 1.007 61 T CB 2.486 71.332 68.868 -0.038 0.000 1.156 61 T HN 0.321 8.259 8.240 -0.504 0.000 0.490 62 c N 4.190 122.719 118.600 -0.118 0.000 2.707 62 c HA 0.862 5.476 4.570 -0.241 -0.189 0.313 62 c C -1.238 172.673 174.090 -0.298 0.000 1.209 62 c CA -2.031 54.167 56.329 -0.218 0.000 1.635 62 c CB 2.207 44.589 42.510 -0.213 0.000 2.206 62 c HN 0.349 8.518 8.230 -0.101 0.000 0.485 63 I N -0.252 119.969 120.570 -0.581 0.000 2.969 63 I HA 0.578 4.528 4.170 -0.366 0.000 0.307 63 I C -3.258 172.591 176.117 -0.446 0.000 1.149 63 I CA -3.060 57.876 61.300 -0.607 0.000 1.008 63 I CB 2.237 39.526 38.000 -1.186 0.000 1.232 63 I HN 0.773 8.553 8.210 -0.717 0.000 0.435 64 P HA 0.310 4.682 4.420 -0.081 0.000 0.288 64 P C -1.755 175.500 177.300 -0.075 0.000 1.363 64 P CA -0.668 62.353 63.100 -0.132 0.000 0.837 64 P CB -0.531 31.102 31.700 -0.111 0.000 0.981 65 Y N 5.061 125.194 120.300 -0.279 0.000 2.744 65 Y HA 0.002 4.430 4.550 -0.202 0.000 0.150 65 Y C -0.446 175.392 175.900 -0.104 0.000 0.892 65 Y CA -0.208 57.768 58.100 -0.208 0.000 1.598 65 Y CB -0.240 38.079 38.460 -0.234 0.000 1.096 65 Y HN -0.034 8.449 8.280 0.339 0.000 0.405 66 V N -1.357 118.165 119.914 -0.654 0.000 3.513 66 V HA 0.001 3.978 4.120 -0.237 0.000 0.311 66 V C -0.637 175.205 176.094 -0.420 0.000 1.218 66 V CA -0.221 61.796 62.300 -0.473 0.000 1.266 66 V CB -1.643 29.896 31.823 -0.474 0.000 1.074 66 V HN -0.073 7.249 8.190 -1.447 0.000 0.421 67 E N 0.000 119.990 120.200 -0.350 0.000 2.725 67 E HA 0.000 4.349 4.350 -0.221 -0.132 0.291 67 E CA 0.000 56.275 56.400 -0.208 0.000 0.976 67 E CB 0.000 29.622 29.700 -0.131 0.000 0.812 67 E HN 0.000 8.029 8.360 -0.321 0.139 0.440