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 1imt_2_A DATA FIRST_RESID 1 DATA SEQUENCE AVITGAcERD LQcGKGTccA VSLWIKSVRV cTPVGTSGED cHPASHKIPF DATA SEQUENCE SGQRMHHTcP cAPNLAcVQT SPKKFKcLSK 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 4.324 4.320 0.007 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 V N 3.987 123.904 119.914 0.004 0.000 1.956 2 V HA -0.147 3.975 4.120 0.003 0.000 0.248 2 V C -0.366 175.733 176.094 0.008 0.000 1.615 2 V CA 0.563 62.865 62.300 0.004 0.000 1.558 2 V CB -1.540 30.283 31.823 0.001 0.000 1.529 2 V HN 0.484 8.676 8.190 0.003 0.000 0.505 3 I N 6.682 127.258 120.570 0.010 0.000 2.426 3 I HA 0.056 4.271 4.170 0.017 -0.035 0.282 3 I C 0.157 176.281 176.117 0.012 0.000 1.064 3 I CA -0.971 60.337 61.300 0.014 0.000 2.047 3 I CB -1.128 36.881 38.000 0.015 0.000 1.497 3 I HN 0.255 8.397 8.210 0.009 0.073 0.899 4 T N 4.692 119.253 114.554 0.012 0.000 3.658 4 T HA -0.042 4.312 4.350 0.007 0.000 0.250 4 T C 0.883 175.591 174.700 0.014 0.000 1.060 4 T CA -0.843 61.263 62.100 0.010 0.000 0.962 4 T CB -1.760 67.113 68.868 0.009 0.000 1.075 4 T HN 0.236 8.418 8.240 0.011 0.066 0.610 5 G N 1.684 110.494 108.800 0.017 0.000 5.266 5 G HA2 -0.558 3.415 3.960 0.022 0.000 0.262 5 G HA3 -0.558 3.410 3.960 0.014 0.000 0.262 5 G C -1.443 173.480 174.900 0.039 0.000 1.359 5 G CA 0.988 46.101 45.100 0.022 0.000 0.955 5 G HN 0.014 8.189 8.290 0.016 0.125 0.754 6 A N 2.943 125.786 122.820 0.037 0.000 2.425 6 A HA 0.437 4.940 4.320 0.062 -0.146 0.249 6 A C -1.198 176.406 177.584 0.033 0.000 1.084 6 A CA -0.167 51.896 52.037 0.045 0.000 0.781 6 A CB 1.166 20.190 19.000 0.040 0.000 1.019 6 A HN -0.061 8.033 8.150 0.027 0.072 0.490 7 c N -0.919 117.701 118.600 0.034 0.000 3.285 7 c HA 0.594 5.282 4.570 0.016 -0.109 0.320 7 c C -1.070 173.030 174.090 0.015 0.000 1.411 7 c CA -1.727 54.616 56.329 0.023 0.000 1.429 7 c CB 3.771 46.298 42.510 0.028 0.000 1.812 7 c HN 0.780 8.934 8.230 0.043 0.102 0.454 8 E N -0.465 119.737 120.200 0.004 0.000 2.391 8 E HA 0.228 4.575 4.350 -0.006 0.000 0.206 8 E C -1.201 175.390 176.600 -0.015 0.000 0.851 8 E CA 0.583 56.977 56.400 -0.009 0.000 1.059 8 E CB 2.649 32.339 29.700 -0.018 0.000 1.065 8 E HN 0.524 9.247 8.360 0.002 -0.361 0.512 9 R N -5.549 114.944 120.500 -0.013 0.000 2.764 9 R HA 0.504 5.005 4.340 0.009 -0.155 0.270 9 R C -0.242 176.064 176.300 0.010 0.000 1.014 9 R CA -1.759 54.333 56.100 -0.014 0.000 0.904 9 R CB 2.300 32.556 30.300 -0.072 0.000 1.236 9 R HN -1.020 7.381 8.270 -0.007 -0.135 0.466 10 D N 1.490 121.912 120.400 0.036 0.000 2.203 10 D HA -0.262 4.411 4.640 0.056 0.000 0.199 10 D C 1.565 177.881 176.300 0.027 0.000 0.997 10 D CA 3.773 57.804 54.000 0.050 0.000 0.863 10 D CB -0.354 40.497 40.800 0.085 0.000 0.928 10 D HN 0.090 8.494 8.370 0.057 0.000 0.458 11 L N -2.106 119.120 121.223 0.006 0.000 2.089 11 L HA -0.361 3.982 4.340 0.004 0.000 0.213 11 L C 2.435 179.308 176.870 0.004 0.000 1.079 11 L CA 3.072 57.912 54.840 -0.001 0.000 0.758 11 L CB -1.051 40.998 42.059 -0.018 0.000 0.891 11 L HN -0.088 8.110 8.230 -0.008 0.027 0.433 12 Q N -3.457 116.346 119.800 0.005 0.000 2.226 12 Q HA -0.278 4.132 4.340 0.004 -0.068 0.204 12 Q C 0.963 176.973 176.000 0.016 0.000 0.975 12 Q CA 2.595 58.403 55.803 0.008 0.000 0.866 12 Q CB 0.068 28.811 28.738 0.009 0.000 0.915 12 Q HN -0.105 8.149 8.270 0.003 0.018 0.440 13 c N -4.530 114.084 118.600 0.022 0.000 2.664 13 c HA 0.057 4.643 4.570 0.027 0.000 0.285 13 c C 0.348 174.454 174.090 0.027 0.000 1.386 13 c CA 0.253 56.599 56.329 0.029 0.000 1.753 13 c CB 2.008 44.542 42.510 0.039 0.000 2.115 13 c HN -0.142 7.920 8.230 0.023 0.181 0.577 14 G N -0.188 108.630 108.800 0.029 0.000 2.712 14 G HA2 -0.183 3.792 3.960 0.026 0.000 0.686 14 G HA3 -0.183 3.789 3.960 0.021 0.000 0.686 14 G C -2.148 172.771 174.900 0.031 0.000 1.321 14 G CA -0.645 44.471 45.100 0.026 0.000 0.813 14 G HN 0.027 8.337 8.290 0.032 0.000 0.599 15 K N 1.584 122.002 120.400 0.030 0.000 2.404 15 K HA -0.493 3.849 4.320 0.036 0.000 0.271 15 K C 0.753 177.370 176.600 0.029 0.000 1.130 15 K CA 2.150 58.456 56.287 0.031 0.000 1.181 15 K CB -0.850 31.666 32.500 0.027 0.000 0.840 15 K HN 0.257 8.523 8.250 0.027 0.000 0.483 16 G N 3.383 112.203 108.800 0.034 0.000 2.480 16 G HA2 -0.208 3.771 3.960 0.032 0.000 0.193 16 G HA3 -0.208 3.769 3.960 0.029 0.000 0.193 16 G C -1.232 173.691 174.900 0.038 0.000 1.004 16 G CA -0.120 45.000 45.100 0.033 0.000 0.696 16 G HN 0.295 8.608 8.290 0.038 0.000 0.478 17 T N -1.836 112.743 114.554 0.042 0.000 2.841 17 T HA 0.784 5.251 4.350 0.053 -0.086 0.296 17 T C -2.374 172.360 174.700 0.056 0.000 1.166 17 T CA -1.755 60.374 62.100 0.049 0.000 1.007 17 T CB 3.262 72.157 68.868 0.045 0.000 1.253 17 T HN -0.007 8.086 8.240 0.040 0.172 0.511 18 c N -3.925 114.714 118.600 0.064 0.000 3.171 18 c HA 0.686 5.367 4.570 0.072 -0.068 0.308 18 c C -1.578 172.554 174.090 0.070 0.000 1.334 18 c CA -3.050 53.322 56.329 0.071 0.000 1.473 18 c CB 3.427 45.985 42.510 0.079 0.000 1.866 18 c HN 0.681 8.847 8.230 0.067 0.104 0.465 19 c N 4.192 122.832 118.600 0.067 0.000 2.116 19 c HA 0.507 5.252 4.570 0.060 -0.138 0.367 19 c C -1.330 172.787 174.090 0.045 0.000 1.039 19 c CA -1.465 54.898 56.329 0.056 0.000 1.465 19 c CB -2.191 40.347 42.510 0.046 0.000 1.783 19 c HN 0.733 9.497 8.230 0.075 -0.489 0.470 20 A N 7.603 130.461 122.820 0.064 0.000 2.294 20 A HA 0.673 5.064 4.320 0.020 -0.059 0.330 20 A C -1.435 176.181 177.584 0.053 0.000 1.133 20 A CA -2.495 49.577 52.037 0.058 0.000 0.836 20 A CB 2.817 21.882 19.000 0.108 0.000 1.190 20 A HN 0.258 8.458 8.150 0.083 0.000 0.492 21 V N -0.024 119.871 119.914 -0.032 0.000 3.061 21 V HA -0.311 3.784 4.120 -0.042 0.000 0.306 21 V C 0.296 176.456 176.094 0.110 0.000 1.118 21 V CA 1.871 64.117 62.300 -0.090 0.000 1.231 21 V CB 0.195 31.759 31.823 -0.431 0.000 0.956 21 V HN 0.171 8.206 8.190 -0.077 0.108 0.499 22 S N 2.764 118.547 115.700 0.138 0.000 2.565 22 S HA 0.072 4.722 4.470 0.301 0.000 0.276 22 S C 1.181 175.828 174.600 0.078 0.000 1.326 22 S CA -1.112 57.219 58.200 0.219 0.000 1.045 22 S CB 0.769 64.139 63.200 0.284 0.000 0.918 22 S HN 0.208 8.478 8.310 0.082 0.089 0.505 23 L N 6.762 127.650 121.223 -0.558 0.000 2.554 23 L HA -0.020 3.937 4.340 -0.639 0.000 0.226 23 L C 0.086 176.281 176.870 -1.126 0.000 1.137 23 L CA 1.969 56.143 54.840 -1.110 0.000 0.863 23 L CB 0.077 41.108 42.059 -1.714 0.000 0.985 23 L HN 0.678 8.440 8.230 -0.780 0.000 0.451 24 W N -3.970 117.365 121.300 0.058 0.000 2.792 24 W HA 0.079 4.755 4.660 0.026 0.000 0.262 24 W C 0.432 176.980 176.519 0.048 0.000 1.212 24 W CA 0.284 57.653 57.345 0.039 0.000 1.433 24 W CB 2.215 31.692 29.460 0.028 0.000 1.004 24 W HN -0.617 7.438 8.180 -0.108 0.060 0.608 25 I N -1.481 119.198 120.570 0.181 0.000 2.576 25 I HA 0.311 4.535 4.170 0.090 0.000 0.279 25 I C -0.778 175.396 176.117 0.095 0.000 1.114 25 I CA -1.012 60.362 61.300 0.125 0.000 1.076 25 I CB 1.730 39.812 38.000 0.137 0.000 1.212 25 I HN -0.023 8.315 8.210 0.214 0.000 0.472 26 K N 7.806 128.243 120.400 0.061 0.000 2.360 26 K HA -0.229 4.111 4.320 0.034 0.000 0.201 26 K C 0.991 177.604 176.600 0.022 0.000 1.046 26 K CA 2.397 58.705 56.287 0.035 0.000 0.940 26 K CB -0.652 31.860 32.500 0.020 0.000 0.748 26 K HN 0.517 8.799 8.250 0.052 0.000 0.465 27 S N -1.414 114.307 115.700 0.036 0.000 2.442 27 S HA -0.081 4.399 4.470 0.016 0.000 0.236 27 S C 0.071 174.689 174.600 0.029 0.000 1.007 27 S CA 2.321 60.538 58.200 0.028 0.000 0.965 27 S CB -0.007 63.212 63.200 0.033 0.000 0.773 27 S HN 0.062 8.331 8.310 0.048 0.069 0.504 28 V N -3.282 116.660 119.914 0.047 0.000 3.074 28 V HA 0.413 4.552 4.120 0.033 0.000 0.314 28 V C -1.826 174.301 176.094 0.055 0.000 1.117 28 V CA -2.662 59.668 62.300 0.050 0.000 1.014 28 V CB 2.447 34.311 31.823 0.069 0.000 1.057 28 V HN -0.109 7.973 8.190 0.063 0.145 0.438 29 R N -0.883 119.646 120.500 0.049 0.000 2.740 29 R HA 0.615 5.046 4.340 0.073 -0.048 0.282 29 R C -1.832 174.516 176.300 0.079 0.000 0.969 29 R CA -2.530 53.603 56.100 0.055 0.000 0.918 29 R CB 2.325 32.635 30.300 0.017 0.000 1.175 29 R HN -0.073 8.222 8.270 0.042 0.000 0.464 30 V N -4.349 115.631 119.914 0.109 0.000 3.001 30 V HA 0.689 5.000 4.120 0.086 -0.139 0.314 30 V C -0.301 175.852 176.094 0.099 0.000 1.099 30 V CA -3.253 59.114 62.300 0.112 0.000 0.989 30 V CB 3.072 34.993 31.823 0.163 0.000 1.040 30 V HN 0.893 9.063 8.190 0.121 0.093 0.434 31 c N 5.099 123.745 118.600 0.078 0.000 2.663 31 c HA 0.176 4.977 4.570 0.066 -0.190 0.379 31 c C 0.626 174.764 174.090 0.080 0.000 1.255 31 c CA 0.239 56.609 56.329 0.068 0.000 1.503 31 c CB -3.200 39.339 42.510 0.049 0.000 2.187 31 c HN 0.256 8.527 8.230 0.068 0.000 0.580 32 T N 9.094 123.704 114.554 0.092 0.000 2.875 32 T HA 0.433 4.849 4.350 0.110 0.000 0.284 32 T C -2.033 172.716 174.700 0.081 0.000 0.995 32 T CA -1.424 60.738 62.100 0.103 0.000 1.060 32 T CB 0.800 69.743 68.868 0.125 0.000 0.967 32 T HN 0.742 9.035 8.240 0.088 0.000 0.476 33 P HA 0.027 4.608 4.420 0.054 -0.129 0.272 33 P C -0.221 177.116 177.300 0.063 0.000 1.230 33 P CA -0.692 62.445 63.100 0.061 0.000 0.788 33 P CB 0.459 32.191 31.700 0.054 0.000 0.949 34 V N -4.464 115.482 119.914 0.054 0.000 3.032 34 V HA -0.223 3.932 4.120 0.059 0.000 0.307 34 V C 1.105 177.231 176.094 0.053 0.000 1.097 34 V CA 0.648 62.980 62.300 0.053 0.000 1.191 34 V CB -0.297 31.554 31.823 0.045 0.000 0.964 34 V HN -0.200 8.019 8.190 0.049 0.000 0.494 35 G N 2.846 111.678 108.800 0.054 0.000 2.272 35 G HA2 -0.167 3.935 3.960 0.057 0.000 0.274 35 G HA3 -0.167 3.825 3.960 0.053 0.000 0.274 35 G C -1.287 173.640 174.900 0.045 0.000 1.136 35 G CA 0.554 45.686 45.100 0.052 0.000 1.098 35 G HN 0.544 8.768 8.290 0.054 0.098 0.425 36 T N 7.929 122.509 114.554 0.043 0.000 2.934 36 T HA 0.180 4.550 4.350 0.034 0.000 0.283 36 T C -0.402 174.318 174.700 0.033 0.000 1.005 36 T CA -1.033 61.089 62.100 0.036 0.000 1.041 36 T CB 1.395 70.284 68.868 0.035 0.000 1.042 36 T HN 0.681 9.379 8.240 0.046 -0.430 0.505 37 S N 4.695 120.412 115.700 0.028 0.000 3.225 37 S HA -0.613 4.034 4.470 0.025 -0.162 0.378 37 S C 1.494 176.108 174.600 0.023 0.000 1.190 37 S CA 2.374 60.588 58.200 0.024 0.000 1.104 37 S CB -1.042 62.170 63.200 0.020 0.000 0.795 37 S HN 0.417 8.743 8.310 0.026 0.000 0.517 38 G N 6.703 115.517 108.800 0.024 0.000 2.279 38 G HA2 -0.494 3.476 3.960 0.016 0.000 0.223 38 G HA3 -0.494 3.477 3.960 0.018 0.000 0.223 38 G C -0.976 173.940 174.900 0.026 0.000 1.015 38 G CA -0.141 44.971 45.100 0.021 0.000 0.621 38 G HN 1.077 9.382 8.290 0.026 0.000 0.506 39 E N 1.711 121.931 120.200 0.033 0.000 2.404 39 E HA -0.131 4.240 4.350 0.035 0.000 0.261 39 E C -1.171 175.456 176.600 0.045 0.000 1.074 39 E CA 0.039 56.462 56.400 0.039 0.000 0.917 39 E CB 0.800 30.528 29.700 0.046 0.000 0.965 39 E HN 0.027 8.224 8.360 0.034 0.183 0.433 40 D N 0.417 120.843 120.400 0.045 0.000 2.357 40 D HA 0.079 4.900 4.640 0.061 -0.144 0.242 40 D C -0.896 175.441 176.300 0.062 0.000 1.153 40 D CA 2.139 56.171 54.000 0.053 0.000 0.918 40 D CB 0.800 41.623 40.800 0.038 0.000 1.181 40 D HN 0.118 8.511 8.370 0.039 0.000 0.435 41 c N 1.426 120.067 118.600 0.068 0.000 3.090 41 c HA 0.349 5.052 4.570 0.058 -0.099 0.305 41 c C -2.440 171.636 174.090 -0.025 0.000 1.292 41 c CA -2.250 54.106 56.329 0.046 0.000 1.482 41 c CB 3.492 46.032 42.510 0.049 0.000 1.897 41 c HN 0.440 8.622 8.230 0.092 0.103 0.469 42 H N 3.264 122.239 119.070 -0.159 0.000 2.517 42 H HA 0.512 4.861 4.556 -0.345 0.000 0.317 42 H C -0.029 175.044 175.328 -0.425 0.000 1.080 42 H CA -1.472 54.381 56.048 -0.325 0.000 1.301 42 H CB 2.417 31.948 29.762 -0.385 0.000 1.425 42 H HN -0.270 8.040 8.280 0.050 0.000 0.471 43 P HA -0.131 3.986 4.420 -0.505 0.000 0.221 43 P C -0.359 176.824 177.300 -0.194 0.000 1.145 43 P CA 1.663 64.420 63.100 -0.573 0.000 0.795 43 P CB 0.291 31.360 31.700 -1.051 0.000 0.775 44 A N -2.530 120.325 122.820 0.059 0.000 2.532 44 A HA 0.110 4.341 4.320 -0.148 0.000 0.273 44 A C -0.286 177.079 177.584 -0.364 0.000 1.342 44 A CA -0.945 51.013 52.037 -0.133 0.000 0.929 44 A CB 0.071 18.999 19.000 -0.120 0.000 1.051 44 A HN -0.338 8.231 8.150 0.753 0.033 0.521 45 S N 0.622 116.173 115.700 -0.249 0.000 2.629 45 S HA -0.255 4.037 4.470 -0.296 0.000 0.302 45 S C -0.327 174.053 174.600 -0.367 0.000 1.244 45 S CA 1.499 59.536 58.200 -0.272 0.000 1.098 45 S CB 0.099 63.252 63.200 -0.078 0.000 0.858 45 S HN -0.545 7.518 8.310 -0.125 0.172 0.502 46 H N 4.622 123.532 119.070 -0.266 0.000 2.852 46 H HA -0.105 4.301 4.556 -0.250 0.000 0.362 46 H C 0.734 175.990 175.328 -0.120 0.000 1.122 46 H CA -0.469 55.377 56.048 -0.336 0.000 1.419 46 H CB 0.492 29.669 29.762 -0.975 0.000 1.401 46 H HN 0.090 7.542 8.280 -1.381 0.000 0.609 47 K N 2.070 122.531 120.400 0.102 0.000 2.414 47 K HA -0.192 4.169 4.320 0.069 0.000 0.272 47 K C -1.334 175.366 176.600 0.167 0.000 0.993 47 K CA 0.712 57.069 56.287 0.116 0.000 0.964 47 K CB 0.317 32.886 32.500 0.114 0.000 0.925 47 K HN 0.342 8.669 8.250 0.128 0.000 0.487 48 I N 3.698 124.337 120.570 0.115 0.000 2.385 48 I HA 0.128 4.625 4.170 0.148 -0.238 0.294 48 I C -1.029 175.141 176.117 0.088 0.000 0.988 48 I CA -2.913 58.454 61.300 0.111 0.000 1.265 48 I CB 0.605 38.652 38.000 0.079 0.000 1.388 48 I HN 0.157 8.418 8.210 0.085 0.000 0.480 49 P HA 0.087 4.689 4.420 0.097 -0.124 0.286 49 P C -1.774 175.600 177.300 0.123 0.000 1.269 49 P CA -1.206 61.945 63.100 0.085 0.000 0.787 49 P CB 0.675 32.397 31.700 0.037 0.000 0.920 50 F N 4.638 124.576 119.950 -0.020 0.000 2.350 50 F HA 0.142 4.648 4.527 -0.036 0.000 0.365 50 F C -0.313 175.441 175.800 -0.077 0.000 1.122 50 F CA -1.569 56.399 58.000 -0.054 0.000 1.139 50 F CB 1.240 40.181 39.000 -0.098 0.000 1.220 50 F HN 0.664 9.576 8.300 0.242 -0.466 0.499 51 S N 9.304 124.698 115.700 -0.510 0.000 3.544 51 S HA 0.024 4.357 4.470 -0.229 0.000 0.227 51 S C -0.685 173.608 174.600 -0.512 0.000 1.387 51 S CA -0.033 57.933 58.200 -0.390 0.000 1.182 51 S CB -1.591 61.444 63.200 -0.276 0.000 1.243 51 S HN 0.728 8.733 8.310 -0.508 0.000 0.467 52 G N -0.960 107.514 108.800 -0.544 0.000 2.488 52 G HA2 0.138 3.962 3.960 -0.225 0.000 0.301 52 G HA3 0.138 3.806 3.960 -0.485 0.000 0.301 52 G C -3.155 171.709 174.900 -0.060 0.000 1.339 52 G CA -0.003 44.887 45.100 -0.351 0.000 0.803 52 G HN -0.315 7.637 8.290 -0.424 0.083 0.482 53 Q N -0.453 119.346 119.800 -0.003 0.000 2.296 53 Q HA 0.025 4.464 4.340 0.002 -0.097 0.262 53 Q C 0.067 176.063 176.000 -0.006 0.000 0.981 53 Q CA 0.761 56.568 55.803 0.007 0.000 0.905 53 Q CB -0.027 28.693 28.738 -0.029 0.000 1.186 53 Q HN 0.220 8.465 8.270 -0.041 0.000 0.399 54 R N 4.232 124.639 120.500 -0.154 0.000 2.115 54 R HA -0.284 3.256 4.340 -1.333 0.000 0.230 54 R C 0.254 176.250 176.300 -0.506 0.000 1.111 54 R CA 1.985 57.718 56.100 -0.611 0.000 0.976 54 R CB 0.574 30.631 30.300 -0.406 0.000 0.870 54 R HN 0.164 8.388 8.270 -0.077 0.000 0.445 55 M N -7.821 111.623 119.600 -0.260 0.000 2.872 55 M HA -0.386 4.005 4.480 -0.147 0.000 0.183 55 M C -1.967 174.262 176.300 -0.117 0.000 0.631 55 M CA 0.944 56.127 55.300 -0.195 0.000 0.672 55 M CB -1.906 30.596 32.600 -0.163 0.000 2.432 55 M HN -0.015 8.144 8.290 -0.180 0.023 0.376 56 H N -4.786 114.208 119.070 -0.127 0.000 2.747 56 H HA 0.266 4.760 4.556 -0.104 0.000 0.371 56 H C 0.042 175.303 175.328 -0.113 0.000 1.161 56 H CA -2.296 53.689 56.048 -0.105 0.000 1.167 56 H CB 3.799 33.500 29.762 -0.102 0.000 1.732 56 H HN -0.544 7.615 8.280 -0.113 0.053 0.544 57 H N 1.873 121.036 119.070 0.155 0.000 2.399 57 H HA 0.063 4.652 4.556 0.054 0.000 0.300 57 H C -0.054 175.323 175.328 0.082 0.000 1.048 57 H CA 2.386 58.477 56.048 0.072 0.000 1.370 57 H CB 1.082 30.850 29.762 0.010 0.000 1.428 57 H HN 0.422 8.826 8.280 0.207 0.000 0.534 58 T N -3.656 111.037 114.554 0.233 0.000 2.767 58 T HA -0.007 4.424 4.350 0.135 0.000 0.288 58 T C -1.789 172.997 174.700 0.143 0.000 0.963 58 T CA -0.646 61.546 62.100 0.153 0.000 1.019 58 T CB 0.581 69.514 68.868 0.109 0.000 0.923 58 T HN -0.503 7.888 8.240 0.253 0.000 0.468 59 c N 3.413 122.080 118.600 0.111 0.000 2.451 59 c HA 0.312 4.946 4.570 0.106 0.000 0.391 59 c C -1.678 172.450 174.090 0.063 0.000 1.286 59 c CA -2.592 53.794 56.329 0.094 0.000 1.935 59 c CB 1.811 44.377 42.510 0.093 0.000 2.188 59 c HN 0.367 8.658 8.230 0.102 0.000 0.523 60 P HA -0.050 4.378 4.420 0.015 0.000 0.271 60 P C -1.069 176.254 177.300 0.038 0.000 1.218 60 P CA -0.391 62.726 63.100 0.028 0.000 0.780 60 P CB 0.534 32.246 31.700 0.020 0.000 0.901 61 c N 0.460 119.080 118.600 0.034 0.000 2.662 61 c HA -0.001 4.785 4.570 0.042 -0.191 0.420 61 c C 1.025 175.136 174.090 0.035 0.000 1.314 61 c CA 0.521 56.873 56.329 0.038 0.000 1.963 61 c CB -0.853 41.681 42.510 0.040 0.000 2.686 61 c HN 0.603 8.849 8.230 0.027 0.000 0.609 62 A N 4.666 127.507 122.820 0.035 0.000 2.555 62 A HA 0.008 4.348 4.320 0.033 0.000 0.233 62 A C -0.756 176.845 177.584 0.028 0.000 1.060 62 A CA -0.645 51.411 52.037 0.032 0.000 0.759 62 A CB -0.851 18.168 19.000 0.030 0.000 0.995 62 A HN 0.626 8.702 8.150 0.037 0.096 0.506 63 P HA -0.345 4.089 4.420 0.024 0.000 0.220 63 P C -0.321 176.992 177.300 0.022 0.000 1.155 63 P CA 2.221 65.335 63.100 0.024 0.000 0.880 63 P CB -0.140 31.573 31.700 0.022 0.000 0.790 64 N N -4.810 113.903 118.700 0.021 0.000 2.453 64 N HA -0.134 4.616 4.740 0.018 0.000 0.183 64 N C -0.688 174.834 175.510 0.020 0.000 1.041 64 N CA 1.331 54.392 53.050 0.019 0.000 0.900 64 N CB 0.120 38.618 38.487 0.018 0.000 0.961 64 N HN 0.188 8.574 8.380 0.021 0.007 0.443 65 L N -3.518 117.719 121.223 0.024 0.000 2.298 65 L HA 0.374 4.827 4.340 0.024 -0.099 0.268 65 L C -1.548 175.340 176.870 0.031 0.000 1.010 65 L CA -1.242 53.614 54.840 0.027 0.000 0.812 65 L CB 2.909 44.986 42.059 0.030 0.000 1.331 65 L HN -0.281 7.778 8.230 0.025 0.186 0.450 66 A N -1.727 121.115 122.820 0.036 0.000 2.454 66 A HA 0.400 4.745 4.320 0.042 0.000 0.302 66 A C -2.375 175.250 177.584 0.067 0.000 1.079 66 A CA -1.489 50.575 52.037 0.046 0.000 0.731 66 A CB 3.602 22.627 19.000 0.042 0.000 1.299 66 A HN 0.651 8.718 8.150 0.035 0.105 0.413 67 c N 4.156 122.811 118.600 0.092 0.000 2.210 67 c HA 0.318 5.102 4.570 0.145 -0.127 0.377 67 c C 0.109 174.366 174.090 0.279 0.000 1.037 67 c CA -1.460 54.965 56.329 0.160 0.000 1.405 67 c CB -2.454 40.115 42.510 0.099 0.000 1.802 67 c HN 0.422 8.697 8.230 0.075 0.000 0.495 68 V N 6.935 126.954 119.914 0.175 0.000 2.481 68 V HA 0.415 4.577 4.120 0.070 0.000 0.286 68 V C -1.264 174.744 176.094 -0.143 0.000 1.042 68 V CA -2.252 60.079 62.300 0.051 0.000 0.928 68 V CB 1.682 33.505 31.823 -0.001 0.000 0.986 68 V HN 0.796 9.058 8.190 0.121 0.000 0.462 69 Q N 7.162 126.639 119.800 -0.538 0.000 2.304 69 Q HA 0.132 4.051 4.340 -0.960 -0.155 0.260 69 Q C 0.038 175.809 176.000 -0.382 0.000 0.965 69 Q CA 0.067 55.350 55.803 -0.867 0.000 0.898 69 Q CB 0.224 28.130 28.738 -1.387 0.000 1.196 69 Q HN 0.356 8.370 8.270 -0.427 0.000 0.402 70 T N 1.156 115.544 114.554 -0.276 0.000 3.040 70 T HA 0.180 4.449 4.350 -0.136 0.000 0.252 70 T C 0.118 174.731 174.700 -0.145 0.000 1.064 70 T CA -0.036 61.970 62.100 -0.157 0.000 1.110 70 T CB 1.095 69.904 68.868 -0.099 0.000 0.921 70 T HN 1.001 8.955 8.240 -0.297 0.108 0.480 71 S N 1.848 117.445 115.700 -0.171 0.000 2.672 71 S HA 0.390 4.786 4.470 -0.123 0.000 0.271 71 S C -3.115 171.390 174.600 -0.160 0.000 1.171 71 S CA -1.722 56.398 58.200 -0.133 0.000 0.817 71 S CB 0.466 63.615 63.200 -0.085 0.000 1.150 71 S HN -0.766 7.412 8.310 -0.221 0.000 0.478 72 P HA -0.024 4.335 4.420 -0.101 0.000 0.262 72 P C 0.137 177.406 177.300 -0.052 0.000 1.182 72 P CA 0.275 63.326 63.100 -0.081 0.000 0.761 72 P CB 0.386 32.058 31.700 -0.047 0.000 0.795 73 K N 0.999 121.401 120.400 0.002 0.000 3.658 73 K HA -0.466 3.958 4.320 0.174 0.000 0.372 73 K C -0.339 176.323 176.600 0.102 0.000 0.598 73 K CA 2.109 58.443 56.287 0.079 0.000 1.635 73 K CB -0.478 32.031 32.500 0.015 0.000 1.178 73 K HN 0.466 8.726 8.250 0.017 0.000 0.470 74 K N 1.183 121.576 120.400 -0.012 0.000 2.021 74 K HA -0.131 4.201 4.320 0.019 0.000 0.238 74 K C -1.189 175.384 176.600 -0.045 0.000 1.149 74 K CA 0.245 56.520 56.287 -0.019 0.000 1.105 74 K CB -1.292 31.176 32.500 -0.054 0.000 1.246 74 K HN -0.341 7.761 8.250 -0.050 0.117 0.307 75 F N 4.795 124.698 119.950 -0.077 0.000 2.405 75 F HA 0.333 4.993 4.527 -0.056 -0.166 0.355 75 F C -0.673 175.098 175.800 -0.047 0.000 1.121 75 F CA -0.149 57.810 58.000 -0.068 0.000 1.112 75 F CB 1.884 40.825 39.000 -0.098 0.000 1.126 75 F HN 0.337 8.761 8.300 0.270 0.037 0.481 76 K N 3.006 123.487 120.400 0.134 0.000 2.395 76 K HA 0.704 5.203 4.320 0.085 -0.128 0.247 76 K C -1.492 175.157 176.600 0.082 0.000 0.973 76 K CA -2.145 54.191 56.287 0.081 0.000 0.828 76 K CB 4.636 37.156 32.500 0.033 0.000 1.272 76 K HN 1.066 9.266 8.250 0.093 0.106 0.439 77 c N 0.627 119.265 118.600 0.063 0.000 2.373 77 c HA 0.621 5.433 4.570 0.064 -0.203 0.354 77 c C -1.074 173.039 174.090 0.038 0.000 1.249 77 c CA 0.884 57.245 56.329 0.054 0.000 1.784 77 c CB -1.614 40.925 42.510 0.049 0.000 2.408 77 c HN 0.649 8.913 8.230 0.056 0.000 0.542 78 L N 4.071 125.315 121.223 0.034 0.000 2.341 78 L HA 0.458 4.810 4.340 0.020 0.000 0.254 78 L C -1.551 175.332 176.870 0.022 0.000 1.040 78 L CA -1.791 53.063 54.840 0.022 0.000 0.837 78 L CB 4.157 46.225 42.059 0.014 0.000 1.425 78 L HN 0.921 9.176 8.230 0.042 0.000 0.414 79 S N 2.638 118.347 115.700 0.016 0.000 2.967 79 S HA 0.013 4.493 4.470 0.017 0.000 0.254 79 S C -0.844 173.764 174.600 0.013 0.000 1.089 79 S CA 0.513 58.722 58.200 0.015 0.000 1.183 79 S CB -1.616 61.591 63.200 0.012 0.000 0.848 79 S HN 0.271 8.589 8.310 0.014 0.000 0.477 80 K N 0.000 120.409 120.400 0.015 0.000 2.780 80 K HA 0.000 4.328 4.320 0.013 0.000 0.191 80 K CA 0.000 56.294 56.287 0.012 0.000 0.838 80 K CB 0.000 32.504 32.500 0.006 0.000 1.064 80 K HN 0.000 8.152 8.250 0.018 0.109 0.543