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 1psf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIERGSKVKI LRKESYWYGD VGTVASIDKS GIIYPVIVRF NKVNYNGFSG DATA SEQUENCE SAGGLNTNNF AEHELEVVG 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 4.332 4.320 0.020 0.000 0.000 1 A C 0.000 177.590 177.584 0.011 0.000 0.000 1 A CA 0.000 52.046 52.037 0.015 0.000 0.000 1 A CB 0.000 19.009 19.000 0.014 0.000 0.000 2 I N 1.329 121.907 120.570 0.014 0.000 2.705 2 I HA -0.261 3.912 4.170 0.005 0.000 0.291 2 I C -0.322 175.798 176.117 0.006 0.000 1.146 2 I CA 0.720 62.026 61.300 0.010 0.000 1.383 2 I CB -0.677 37.334 38.000 0.019 0.000 1.454 2 I HN 0.211 8.432 8.210 0.018 0.000 0.581 3 E N 7.065 127.264 120.200 -0.002 0.000 2.622 3 E HA 0.020 4.370 4.350 -0.001 0.000 0.255 3 E C -0.391 176.203 176.600 -0.009 0.000 1.313 3 E CA -0.936 55.461 56.400 -0.005 0.000 1.011 3 E CB 1.169 30.864 29.700 -0.008 0.000 1.173 3 E HN -0.170 8.187 8.360 -0.004 0.000 0.601 4 R N -0.283 120.211 120.500 -0.011 0.000 2.349 4 R HA -0.209 4.122 4.340 -0.015 0.000 0.299 4 R C 0.466 176.750 176.300 -0.026 0.000 1.027 4 R CA 0.332 56.423 56.100 -0.016 0.000 0.958 4 R CB 0.410 30.703 30.300 -0.012 0.000 1.047 4 R HN 0.192 8.456 8.270 -0.010 0.000 0.468 5 G N 5.582 114.359 108.800 -0.037 0.000 2.203 5 G HA2 -0.391 3.633 3.960 -0.065 0.000 0.263 5 G HA3 -0.391 3.543 3.960 -0.044 0.000 0.263 5 G C -0.828 174.041 174.900 -0.052 0.000 1.012 5 G CA 0.596 45.666 45.100 -0.050 0.000 0.749 5 G HN 0.156 8.336 8.290 -0.037 0.088 0.512 6 S N -0.456 115.215 115.700 -0.047 0.000 2.672 6 S HA 0.008 4.453 4.470 -0.042 0.000 0.276 6 S C -0.295 174.269 174.600 -0.060 0.000 1.207 6 S CA -0.685 57.489 58.200 -0.044 0.000 1.002 6 S CB 1.811 64.993 63.200 -0.030 0.000 0.998 6 S HN -0.762 7.479 8.310 -0.042 0.043 0.542 7 K N 4.704 125.070 120.400 -0.056 0.000 2.316 7 K HA 0.168 4.565 4.320 -0.091 -0.132 0.289 7 K C -1.050 175.516 176.600 -0.057 0.000 1.070 7 K CA 0.037 56.284 56.287 -0.067 0.000 0.928 7 K CB -0.170 32.296 32.500 -0.057 0.000 1.039 7 K HN 0.328 8.550 8.250 -0.046 0.000 0.480 8 V N -0.498 119.375 119.914 -0.068 0.000 2.444 8 V HA 0.438 4.674 4.120 -0.036 -0.138 0.294 8 V C -1.568 174.497 176.094 -0.048 0.000 1.022 8 V CA -3.169 59.102 62.300 -0.048 0.000 0.850 8 V CB 1.392 33.193 31.823 -0.037 0.000 0.992 8 V HN 0.125 8.257 8.190 -0.097 0.000 0.426 9 K N 7.812 128.189 120.400 -0.038 0.000 2.349 9 K HA 0.005 4.310 4.320 -0.023 0.000 0.289 9 K C -0.314 176.255 176.600 -0.051 0.000 1.064 9 K CA -0.690 55.577 56.287 -0.034 0.000 0.947 9 K CB 0.462 32.942 32.500 -0.033 0.000 1.007 9 K HN -0.219 8.012 8.250 -0.033 0.000 0.478 10 I N 6.490 127.028 120.570 -0.054 0.000 2.683 10 I HA -0.220 3.723 4.170 -0.379 0.000 0.286 10 I C -0.766 175.325 176.117 -0.042 0.000 1.175 10 I CA -0.239 60.936 61.300 -0.209 0.000 1.429 10 I CB -1.277 36.583 38.000 -0.234 0.000 1.371 10 I HN 0.263 8.482 8.210 0.016 0.000 0.569 11 L N 5.471 126.654 121.223 -0.067 0.000 3.141 11 L HA 0.098 4.700 4.340 0.436 0.000 0.267 11 L C -1.745 175.125 176.870 -0.000 0.000 1.281 11 L CA -0.934 53.999 54.840 0.155 0.000 1.037 11 L CB -0.365 41.746 42.059 0.087 0.000 1.407 11 L HN -0.318 7.769 8.230 -0.238 0.000 0.566 12 R N -0.032 120.393 120.500 -0.124 0.000 2.221 12 R HA 0.004 4.235 4.340 -0.181 0.000 0.327 12 R C -0.269 175.601 176.300 -0.716 0.000 1.033 12 R CA -0.683 55.273 56.100 -0.240 0.000 0.887 12 R CB -0.332 29.988 30.300 0.035 0.000 1.057 12 R HN -0.428 7.727 8.270 -0.079 0.067 0.455 13 K N 4.012 123.971 120.400 -0.734 0.000 1.978 13 K HA -0.355 2.933 4.320 -1.720 0.000 0.214 13 K C 0.876 177.196 176.600 -0.467 0.000 1.049 13 K CA 3.378 59.136 56.287 -0.882 0.000 0.939 13 K CB -0.013 32.246 32.500 -0.401 0.000 0.721 13 K HN 0.403 8.392 8.250 -0.435 0.000 0.441 14 E N -0.293 119.768 120.200 -0.231 0.000 1.852 14 E HA 0.009 4.307 4.350 -0.086 0.000 0.276 14 E C -1.668 174.888 176.600 -0.074 0.000 1.163 14 E CA 0.082 56.415 56.400 -0.111 0.000 1.117 14 E CB -1.197 28.459 29.700 -0.074 0.000 1.124 14 E HN -0.073 8.164 8.360 -0.206 0.000 0.458 15 S N 0.709 116.389 115.700 -0.033 0.000 2.548 15 S HA 0.223 4.664 4.470 -0.048 0.000 0.276 15 S C -0.114 174.468 174.600 -0.029 0.000 1.129 15 S CA -0.626 57.581 58.200 0.011 0.000 0.931 15 S CB 2.497 65.807 63.200 0.185 0.000 1.068 15 S HN -0.513 7.754 8.310 -0.022 0.030 0.480 16 Y N 6.827 126.878 120.300 -0.415 0.000 2.421 16 Y HA -0.126 4.215 4.550 -0.348 0.000 0.292 16 Y C -0.640 174.919 175.900 -0.569 0.000 1.136 16 Y CA 2.052 59.789 58.100 -0.606 0.000 1.255 16 Y CB 0.277 38.111 38.460 -1.042 0.000 0.991 16 Y HN 0.590 8.707 8.280 -0.272 0.000 0.552 17 W N -4.922 116.232 121.300 -0.243 0.000 2.506 17 W HA 0.090 4.486 4.660 -0.439 0.000 0.394 17 W C -1.391 175.052 176.519 -0.127 0.000 0.920 17 W CA -2.473 54.646 57.345 -0.377 0.000 2.221 17 W CB -1.119 27.864 29.460 -0.795 0.000 1.197 17 W HN -0.424 7.540 8.180 -0.291 0.041 0.627 18 Y N 2.461 122.747 120.300 -0.023 0.000 2.610 18 Y HA -0.351 4.166 4.550 -0.056 0.000 0.332 18 Y C 0.814 176.705 175.900 -0.014 0.000 1.201 18 Y CA 1.942 60.025 58.100 -0.029 0.000 1.465 18 Y CB 0.224 38.665 38.460 -0.031 0.000 1.283 18 Y HN -0.503 7.713 8.280 0.153 0.156 0.563 19 G N 7.590 116.046 108.800 -0.574 0.000 2.225 19 G HA2 -0.482 3.122 3.960 -0.593 0.000 0.254 19 G HA3 -0.482 3.130 3.960 -0.579 0.000 0.254 19 G C -0.897 173.887 174.900 -0.194 0.000 0.988 19 G CA -0.289 44.490 45.100 -0.535 0.000 0.625 19 G HN 0.361 8.452 8.290 -0.331 0.000 0.527 20 D N 0.798 121.162 120.400 -0.060 0.000 2.272 20 D HA 0.360 4.987 4.640 -0.022 0.000 0.247 20 D C -1.087 175.263 176.300 0.085 0.000 0.990 20 D CA -0.156 53.858 54.000 0.024 0.000 0.931 20 D CB 3.261 44.112 40.800 0.084 0.000 1.195 20 D HN -0.362 7.907 8.370 -0.021 0.088 0.477 21 V N -1.025 118.914 119.914 0.043 0.000 2.973 21 V HA 0.324 4.596 4.120 0.016 -0.143 0.314 21 V C -0.087 175.970 176.094 -0.061 0.000 1.066 21 V CA -1.526 60.775 62.300 0.002 0.000 1.021 21 V CB 2.062 33.858 31.823 -0.046 0.000 1.076 21 V HN 0.209 8.406 8.190 0.012 0.000 0.462 22 G N 0.227 108.897 108.800 -0.217 0.000 2.690 22 G HA2 0.511 4.161 3.960 -0.588 0.000 0.293 22 G HA3 0.511 3.803 3.960 -1.148 -0.021 0.293 22 G C -2.086 172.578 174.900 -0.394 0.000 1.399 22 G CA -0.497 44.244 45.100 -0.598 0.000 0.890 22 G HN -0.056 8.145 8.290 -0.149 0.000 0.485 23 T N 4.236 118.552 114.554 -0.397 0.000 2.728 23 T HA 0.338 4.728 4.350 -0.178 -0.146 0.296 23 T C 0.706 175.285 174.700 -0.202 0.000 0.940 23 T CA -0.637 61.323 62.100 -0.233 0.000 1.013 23 T CB 0.042 68.796 68.868 -0.190 0.000 0.912 23 T HN -0.207 7.730 8.240 -0.505 0.000 0.484 24 V N 7.687 127.524 119.914 -0.129 0.000 2.584 24 V HA -0.486 3.596 4.120 -0.063 0.000 0.303 24 V C -0.190 175.866 176.094 -0.063 0.000 1.035 24 V CA 1.753 64.009 62.300 -0.073 0.000 1.172 24 V CB -1.542 30.258 31.823 -0.038 0.000 0.896 24 V HN -0.028 8.094 8.190 -0.113 0.000 0.486 25 A N 9.060 131.854 122.820 -0.045 0.000 1.920 25 A HA 0.202 4.496 4.320 -0.044 0.000 0.209 25 A C -0.870 176.708 177.584 -0.010 0.000 1.229 25 A CA 1.075 53.093 52.037 -0.032 0.000 0.671 25 A CB 1.535 20.520 19.000 -0.024 0.000 0.886 25 A HN 0.167 8.299 8.150 -0.030 0.000 0.461 26 S N -5.490 110.214 115.700 0.007 0.000 2.597 26 S HA 0.299 4.774 4.470 0.008 0.000 0.274 26 S C -2.355 172.261 174.600 0.027 0.000 1.132 26 S CA -0.753 57.455 58.200 0.013 0.000 0.835 26 S CB 1.678 64.886 63.200 0.013 0.000 1.092 26 S HN -0.780 7.539 8.310 0.015 0.000 0.457 27 I N -0.589 119.996 120.570 0.025 0.000 2.863 27 I HA 0.315 4.625 4.170 0.044 -0.114 0.311 27 I C -1.150 174.984 176.117 0.028 0.000 1.026 27 I CA -2.279 59.040 61.300 0.033 0.000 1.077 27 I CB 1.290 39.307 38.000 0.028 0.000 1.262 27 I HN 0.074 8.295 8.210 0.018 0.000 0.461 28 D N 2.174 122.592 120.400 0.031 0.000 2.588 28 D HA 0.126 4.779 4.640 0.021 0.000 0.268 28 D C -0.741 175.571 176.300 0.019 0.000 1.176 28 D CA -0.494 53.520 54.000 0.024 0.000 1.080 28 D CB 1.615 42.431 40.800 0.026 0.000 1.186 28 D HN -0.561 7.831 8.370 0.037 0.000 0.619 29 K N -0.515 119.894 120.400 0.015 0.000 2.827 29 K HA 0.162 4.490 4.320 0.013 0.000 0.222 29 K C -1.515 175.091 176.600 0.010 0.000 1.114 29 K CA -0.462 55.832 56.287 0.012 0.000 1.206 29 K CB -0.296 32.210 32.500 0.009 0.000 1.035 29 K HN -0.001 8.257 8.250 0.014 0.000 0.464 30 S N -3.631 112.076 115.700 0.012 0.000 3.587 30 S HA -0.300 4.175 4.470 0.009 0.000 0.337 30 S C 0.488 175.086 174.600 -0.002 0.000 1.119 30 S CA 0.690 58.894 58.200 0.007 0.000 0.976 30 S CB -0.902 62.304 63.200 0.011 0.000 0.922 30 S HN 0.069 8.293 8.310 0.016 0.096 0.503 31 G N -0.419 108.380 108.800 -0.002 0.000 2.430 31 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.216 31 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.216 31 G C -0.071 174.815 174.900 -0.023 0.000 1.146 31 G CA 0.641 45.736 45.100 -0.008 0.000 0.793 31 G HN 0.156 8.425 8.290 0.004 0.024 0.537 32 I N -5.189 115.363 120.570 -0.030 0.000 3.108 32 I HA 0.257 4.382 4.170 -0.076 0.000 0.312 32 I C 0.021 176.066 176.117 -0.120 0.000 1.095 32 I CA -1.979 59.280 61.300 -0.069 0.000 1.000 32 I CB 2.704 40.674 38.000 -0.049 0.000 1.229 32 I HN -0.724 7.458 8.210 -0.015 0.019 0.454 33 I N -0.245 120.167 120.570 -0.263 0.000 2.614 33 I HA -0.239 3.801 4.170 -0.217 0.000 0.258 33 I C -1.331 174.528 176.117 -0.430 0.000 1.189 33 I CA 1.964 63.007 61.300 -0.428 0.000 1.462 33 I CB 0.482 38.046 38.000 -0.728 0.000 1.092 33 I HN 0.166 8.209 8.210 -0.277 0.000 0.442 34 Y N -3.358 116.948 120.300 0.010 0.000 2.748 34 Y HA 0.394 5.044 4.550 0.010 -0.095 0.359 34 Y C -2.056 173.842 175.900 -0.003 0.000 1.030 34 Y CA -4.843 53.258 58.100 0.001 0.000 1.169 34 Y CB -1.186 37.255 38.460 -0.030 0.000 1.127 34 Y HN -0.523 7.583 8.280 -0.236 0.032 0.644 35 P HA 0.004 4.462 4.420 0.063 0.000 0.235 35 P C -1.184 176.168 177.300 0.087 0.000 1.177 35 P CA 0.350 63.496 63.100 0.077 0.000 0.785 35 P CB 0.727 32.454 31.700 0.046 0.000 0.885 36 V N 1.484 121.469 119.914 0.119 0.000 2.389 36 V HA -0.031 4.285 4.120 0.088 -0.144 0.264 36 V C -0.970 175.212 176.094 0.148 0.000 1.049 36 V CA -0.172 62.201 62.300 0.121 0.000 0.932 36 V CB -0.626 31.279 31.823 0.137 0.000 1.011 36 V HN -0.598 7.642 8.190 0.149 0.039 0.475 37 I N 9.698 130.336 120.570 0.112 0.000 2.315 37 I HA 0.233 4.680 4.170 0.144 -0.190 0.291 37 I C -1.498 174.700 176.117 0.135 0.000 1.006 37 I CA -1.394 59.982 61.300 0.127 0.000 1.265 37 I CB 2.065 40.117 38.000 0.087 0.000 1.387 37 I HN -0.185 8.076 8.210 0.084 0.000 0.475 38 V N 9.052 129.107 119.914 0.235 0.000 2.973 38 V HA 0.144 4.226 4.120 -0.064 0.000 0.314 38 V C -1.177 174.786 176.094 -0.219 0.000 1.066 38 V CA -1.543 60.755 62.300 -0.002 0.000 1.021 38 V CB 1.896 33.726 31.823 0.013 0.000 1.076 38 V HN 0.195 8.628 8.190 0.405 0.000 0.462 39 R N -0.255 119.916 120.500 -0.547 0.000 2.460 39 R HA 0.428 4.791 4.340 -0.235 -0.164 0.303 39 R C 0.115 175.835 176.300 -0.966 0.000 0.968 39 R CA -1.140 54.666 56.100 -0.491 0.000 0.889 39 R CB 1.581 31.712 30.300 -0.282 0.000 1.123 39 R HN -0.122 7.722 8.270 -0.536 0.104 0.455 40 F N -0.409 119.268 119.950 -0.455 0.000 2.817 40 F HA 0.237 4.487 4.527 -0.462 0.000 0.333 40 F C -0.482 175.019 175.800 -0.499 0.000 1.085 40 F CA -0.988 56.619 58.000 -0.655 0.000 1.170 40 F CB 1.803 39.905 39.000 -1.497 0.000 1.066 40 F HN -0.321 7.826 8.300 -0.256 0.000 0.564 41 N N -1.892 116.685 118.700 -0.206 0.000 2.708 41 N HA -0.312 4.382 4.740 -0.077 0.000 0.251 41 N C -1.510 173.954 175.510 -0.077 0.000 1.123 41 N CA 1.438 54.420 53.050 -0.113 0.000 0.739 41 N CB -0.227 38.201 38.487 -0.098 0.000 1.113 41 N HN 0.108 8.368 8.380 -0.200 0.000 0.561 42 K N -1.189 119.139 120.400 -0.120 0.000 2.324 42 K HA 0.172 4.559 4.320 0.112 0.000 0.253 42 K C -1.746 175.051 176.600 0.329 0.000 0.932 42 K CA -1.376 54.969 56.287 0.096 0.000 0.799 42 K CB 1.652 34.206 32.500 0.089 0.000 1.154 42 K HN -0.485 7.556 8.250 -0.277 0.042 0.425 43 V N 3.894 123.976 119.914 0.279 0.000 2.630 43 V HA 0.146 4.346 4.120 0.134 0.000 0.305 43 V C 0.003 176.155 176.094 0.097 0.000 1.046 43 V CA -1.507 60.855 62.300 0.103 0.000 0.934 43 V CB 1.694 33.428 31.823 -0.149 0.000 1.003 43 V HN 0.143 8.476 8.190 0.240 0.000 0.451 44 N N 3.799 122.413 118.700 -0.143 0.000 2.813 44 N HA 0.000 4.616 4.740 -0.207 0.000 0.282 44 N C -1.198 174.179 175.510 -0.223 0.000 1.748 44 N CA -0.986 51.896 53.050 -0.281 0.000 0.860 44 N CB -0.357 37.751 38.487 -0.631 0.000 1.204 44 N HN 0.214 8.459 8.380 -0.226 0.000 0.490 45 Y N -0.321 119.999 120.300 0.033 0.000 2.677 45 Y HA -0.141 4.514 4.550 0.175 0.000 0.335 45 Y C 0.394 176.388 175.900 0.157 0.000 1.162 45 Y CA 0.928 59.122 58.100 0.158 0.000 1.483 45 Y CB -0.046 38.516 38.460 0.170 0.000 1.209 45 Y HN -0.235 8.025 8.280 -0.033 0.000 0.528 46 N N 3.186 122.040 118.700 0.257 0.000 2.466 46 N HA 0.128 4.924 4.740 0.094 0.000 0.272 46 N C -0.929 174.608 175.510 0.044 0.000 1.455 46 N CA -0.153 52.952 53.050 0.092 0.000 0.875 46 N CB 0.982 39.455 38.487 -0.024 0.000 1.372 46 N HN 0.404 8.946 8.380 0.271 0.000 0.492 47 G N -0.553 108.287 108.800 0.066 0.000 2.906 47 G HA2 -0.168 3.652 3.960 -0.232 0.000 0.235 47 G HA3 -0.168 3.766 3.960 -0.044 0.000 0.235 47 G C -1.796 173.097 174.900 -0.012 0.000 3.666 47 G CA -0.250 44.800 45.100 -0.084 0.000 0.647 47 G HN -0.175 8.273 8.290 0.263 0.000 0.417 48 F N -0.889 119.103 119.950 0.070 0.000 2.470 48 F HA 0.478 5.055 4.527 0.083 0.000 0.329 48 F C -1.452 174.357 175.800 0.017 0.000 1.072 48 F CA -1.762 56.281 58.000 0.072 0.000 0.989 48 F CB 1.740 40.806 39.000 0.111 0.000 1.193 48 F HN -0.527 7.195 8.300 -0.964 0.000 0.481 49 S N 1.660 117.476 115.700 0.193 0.000 2.596 49 S HA -0.018 4.534 4.470 0.137 0.000 0.305 49 S C 0.039 174.696 174.600 0.096 0.000 1.086 49 S CA 0.722 58.978 58.200 0.094 0.000 0.909 49 S CB 1.480 64.665 63.200 -0.026 0.000 1.106 49 S HN 0.651 9.104 8.310 0.239 0.000 0.450 50 G N 6.031 114.886 108.800 0.092 0.000 3.487 50 G HA2 -0.278 3.713 3.960 0.051 0.000 0.295 50 G HA3 -0.278 3.712 3.960 0.051 0.000 0.295 50 G C -0.487 174.457 174.900 0.073 0.000 1.454 50 G CA -0.098 45.040 45.100 0.064 0.000 1.039 50 G HN 0.298 8.650 8.290 0.103 0.000 0.624 51 S N 5.300 121.044 115.700 0.073 0.000 2.505 51 S HA -0.025 4.480 4.470 0.058 0.000 0.276 51 S C -0.373 174.288 174.600 0.101 0.000 1.274 51 S CA 0.086 58.329 58.200 0.072 0.000 1.053 51 S CB 0.580 63.817 63.200 0.061 0.000 0.919 51 S HN 0.026 8.376 8.310 0.068 0.000 0.490 52 A N 5.956 128.828 122.820 0.087 0.000 2.489 52 A HA 0.020 4.414 4.320 0.122 0.000 0.289 52 A C 0.148 177.815 177.584 0.139 0.000 1.216 52 A CA 0.138 52.239 52.037 0.107 0.000 0.883 52 A CB -0.305 18.735 19.000 0.067 0.000 1.110 52 A HN 0.486 8.675 8.150 0.065 0.000 0.523 53 G N 1.965 110.882 108.800 0.196 0.000 2.752 53 G HA2 -0.089 3.937 3.960 0.110 0.000 0.209 53 G HA3 -0.089 3.973 3.960 0.171 0.000 0.209 53 G C -0.579 174.393 174.900 0.121 0.000 1.392 53 G CA -0.021 45.172 45.100 0.154 0.000 0.873 53 G HN -0.121 8.321 8.290 0.253 0.000 0.586 54 G N -2.117 106.731 108.800 0.080 0.000 2.778 54 G HA2 -0.180 3.535 3.960 -0.410 0.000 0.686 54 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.686 54 G C -0.908 173.973 174.900 -0.031 0.000 1.309 54 G CA -0.253 44.792 45.100 -0.092 0.000 0.904 54 G HN -0.397 7.969 8.290 0.126 0.000 0.593 55 L N 3.124 124.331 121.223 -0.028 0.000 3.087 55 L HA 0.151 4.534 4.340 0.072 0.000 0.169 55 L C 0.773 177.738 176.870 0.158 0.000 1.276 55 L CA -0.481 54.413 54.840 0.090 0.000 0.865 55 L CB 1.032 43.172 42.059 0.135 0.000 1.368 55 L HN 0.246 8.415 8.230 -0.102 0.000 0.548 56 N N -6.873 111.983 118.700 0.260 0.000 2.828 56 N HA -0.252 4.711 4.740 0.101 -0.162 0.248 56 N C -2.214 173.404 175.510 0.180 0.000 1.044 56 N CA 1.487 54.631 53.050 0.156 0.000 0.851 56 N CB -0.519 38.003 38.487 0.059 0.000 1.136 56 N HN 0.110 8.710 8.380 0.368 0.000 0.572 57 T N -7.622 107.152 114.554 0.366 0.000 3.193 57 T HA 0.434 5.264 4.350 0.422 -0.227 0.332 57 T C -1.172 173.827 174.700 0.498 0.000 1.208 57 T CA -1.087 61.242 62.100 0.383 0.000 1.080 57 T CB 2.584 71.565 68.868 0.188 0.000 1.180 57 T HN -0.621 7.827 8.240 0.454 0.065 0.469 58 N N 3.918 122.997 118.700 0.632 0.000 2.321 58 N HA 0.270 5.033 4.740 0.039 0.000 0.299 58 N C -1.230 174.127 175.510 -0.255 0.000 1.048 58 N CA -1.004 52.140 53.050 0.158 0.000 0.836 58 N CB 3.744 42.315 38.487 0.140 0.000 1.269 58 N HN -0.194 8.728 8.380 0.903 0.000 0.486 59 N N 2.179 120.621 118.700 -0.430 0.000 2.508 59 N HA -0.036 4.774 4.740 -0.097 -0.129 0.264 59 N C -1.148 173.874 175.510 -0.812 0.000 1.216 59 N CA 1.326 54.177 53.050 -0.333 0.000 0.943 59 N CB 0.907 39.343 38.487 -0.085 0.000 1.113 59 N HN 0.330 8.501 8.380 -0.349 0.000 0.447 60 F N -2.200 117.798 119.950 0.080 0.000 2.650 60 F HA 0.120 4.568 4.527 -0.345 -0.128 0.310 60 F C -1.307 174.555 175.800 0.103 0.000 1.112 60 F CA -1.241 56.734 58.000 -0.041 0.000 0.986 60 F CB 3.665 42.677 39.000 0.021 0.000 1.285 60 F HN -0.185 8.187 8.300 0.121 0.000 0.440 61 A N 1.112 124.147 122.820 0.358 0.000 2.313 61 A HA 0.340 4.802 4.320 0.143 -0.056 0.261 61 A C 0.316 177.817 177.584 -0.139 0.000 1.090 61 A CA -1.441 50.639 52.037 0.071 0.000 0.807 61 A CB 1.676 20.530 19.000 -0.244 0.000 1.055 61 A HN -0.048 8.565 8.150 0.317 -0.273 0.492 62 E N 1.792 121.874 120.200 -0.196 0.000 2.051 62 E HA -0.441 3.899 4.350 -0.016 0.000 0.192 62 E C 2.066 178.614 176.600 -0.087 0.000 0.991 62 E CA 3.766 60.115 56.400 -0.085 0.000 0.799 62 E CB -0.173 29.515 29.700 -0.020 0.000 0.748 62 E HN 0.574 8.821 8.360 -0.188 0.000 0.449 63 H N -4.241 114.888 119.070 0.100 0.000 2.521 63 H HA -0.110 4.480 4.556 0.058 0.000 0.286 63 H C 0.400 175.773 175.328 0.075 0.000 1.034 63 H CA 1.791 57.885 56.048 0.076 0.000 1.278 63 H CB -0.862 28.944 29.762 0.073 0.000 1.386 63 H HN 0.078 8.006 8.280 -0.585 0.000 0.567 64 E N -1.711 118.501 120.200 0.020 0.000 2.285 64 E HA -0.067 4.409 4.350 0.210 0.000 0.194 64 E C -1.439 175.155 176.600 -0.010 0.000 0.997 64 E CA 1.108 57.572 56.400 0.107 0.000 0.845 64 E CB 0.614 30.372 29.700 0.097 0.000 0.782 64 E HN -0.422 7.550 8.360 -0.357 0.174 0.491 65 L N -3.428 117.787 121.223 -0.014 0.000 2.334 65 L HA 0.198 4.478 4.340 -0.100 0.000 0.275 65 L C -0.509 176.359 176.870 -0.003 0.000 1.036 65 L CA -1.022 53.795 54.840 -0.038 0.000 0.807 65 L CB 1.794 43.848 42.059 -0.009 0.000 1.231 65 L HN -0.784 7.298 8.230 -0.005 0.145 0.438 66 E N 2.744 122.937 120.200 -0.012 0.000 2.256 66 E HA 0.225 4.584 4.350 0.015 0.000 0.243 66 E C -0.995 175.601 176.600 -0.006 0.000 0.925 66 E CA -2.018 54.384 56.400 0.002 0.000 0.748 66 E CB 1.314 31.017 29.700 0.005 0.000 1.206 66 E HN -0.095 8.246 8.360 -0.031 0.000 0.428 67 V N 7.739 127.651 119.914 -0.002 0.000 2.441 67 V HA -0.198 4.059 4.120 -0.016 -0.146 0.279 67 V C 0.578 176.666 176.094 -0.010 0.000 0.990 67 V CA 1.193 63.487 62.300 -0.008 0.000 1.116 67 V CB -1.068 30.753 31.823 -0.003 0.000 0.977 67 V HN 0.616 8.810 8.190 0.006 0.000 0.470 68 V N 4.951 124.855 119.914 -0.017 0.000 2.982 68 V HA 0.340 4.453 4.120 -0.011 0.000 0.368 68 V C -0.435 175.648 176.094 -0.019 0.000 1.350 68 V CA -1.672 60.618 62.300 -0.016 0.000 1.251 68 V CB -0.481 31.331 31.823 -0.020 0.000 1.284 68 V HN -0.012 8.165 8.190 -0.023 0.000 0.533 69 G N 0.000 108.788 108.800 -0.019 0.000 5.446 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 69 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 69 G HN 0.000 8.200 8.290 -0.017 0.080 0.925