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 1gh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYIIFRCDCG RALYSREGAK TRKCVCGRTV NVKDRRIFGR ADDFEEASEL DATA SEQUENCE VRKLQEEKYG SCHFTNPSKR E 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 4.601 4.480 0.201 0.000 0.000 1 M C 0.000 176.388 176.300 0.147 0.000 0.000 1 M CA 0.000 55.387 55.300 0.145 0.000 0.000 1 M CB 0.000 32.674 32.600 0.123 0.000 0.000 2 Y N -1.382 118.975 120.300 0.096 0.000 2.457 2 Y HA 0.667 5.473 4.550 0.159 -0.160 0.333 2 Y C 0.400 176.368 175.900 0.115 0.000 1.119 2 Y CA -0.422 57.755 58.100 0.127 0.000 1.143 2 Y CB 2.687 41.223 38.460 0.127 0.000 1.230 2 Y HN -0.156 8.341 8.280 0.363 0.000 0.469 3 I N -5.667 115.060 120.570 0.262 0.000 3.002 3 I HA 0.620 5.004 4.170 0.184 -0.104 0.310 3 I C -1.882 174.306 176.117 0.119 0.000 1.087 3 I CA -1.989 59.441 61.300 0.216 0.000 1.017 3 I CB 4.110 42.262 38.000 0.253 0.000 1.226 3 I HN 0.919 9.183 8.210 0.259 0.101 0.443 4 I N -0.873 119.727 120.570 0.051 0.000 2.689 4 I HA 0.902 4.888 4.170 -0.662 -0.213 0.299 4 I C -1.603 174.466 176.117 -0.080 0.000 1.059 4 I CA -1.755 59.400 61.300 -0.242 0.000 1.055 4 I CB 4.202 42.140 38.000 -0.103 0.000 1.243 4 I HN -0.015 8.290 8.210 0.157 0.000 0.425 5 F N 0.993 121.001 119.950 0.098 0.000 2.980 5 F HA 0.709 5.335 4.527 0.165 0.000 0.335 5 F C -1.830 173.979 175.800 0.015 0.000 1.210 5 F CA -2.435 55.619 58.000 0.090 0.000 0.986 5 F CB 2.335 41.378 39.000 0.071 0.000 1.469 5 F HN -0.117 7.570 8.300 -1.021 0.000 0.519 6 R N -1.592 119.086 120.500 0.296 0.000 2.533 6 R HA 0.471 4.969 4.340 0.071 -0.115 0.288 6 R C -1.490 174.896 176.300 0.143 0.000 1.039 6 R CA -1.227 54.953 56.100 0.133 0.000 0.909 6 R CB 3.824 34.159 30.300 0.059 0.000 1.195 6 R HN -0.051 8.442 8.270 0.371 0.000 0.438 7 C N 2.816 122.179 119.300 0.105 0.000 2.563 7 C HA -0.220 4.288 4.460 0.081 0.000 0.358 7 C C 1.390 176.408 174.990 0.047 0.000 1.336 7 C CA 0.523 59.586 59.018 0.075 0.000 2.454 7 C CB 2.381 30.156 27.740 0.060 0.000 2.448 7 C HN -0.046 8.082 8.230 0.083 0.152 0.670 8 D N 3.312 123.732 120.400 0.033 0.000 2.218 8 D HA -0.121 4.537 4.640 0.029 0.000 0.204 8 D C -0.008 176.304 176.300 0.020 0.000 0.976 8 D CA 3.170 57.185 54.000 0.025 0.000 0.853 8 D CB -0.351 40.459 40.800 0.017 0.000 0.939 8 D HN 0.338 8.726 8.370 0.030 0.000 0.481 9 C N -1.813 117.497 119.300 0.018 0.000 2.511 9 C HA -0.056 4.410 4.460 0.010 0.000 0.277 9 C C 0.569 175.565 174.990 0.010 0.000 1.451 9 C CA 0.478 59.503 59.018 0.012 0.000 1.735 9 C CB 0.793 28.539 27.740 0.010 0.000 1.704 9 C HN -0.481 7.735 8.230 0.020 0.026 0.571 10 G N -0.562 108.246 108.800 0.014 0.000 2.136 10 G HA2 -0.323 3.659 3.960 0.011 0.000 0.242 10 G HA3 -0.323 3.639 3.960 0.002 0.000 0.242 10 G C -0.684 174.212 174.900 -0.006 0.000 0.989 10 G CA 0.188 45.291 45.100 0.006 0.000 0.682 10 G HN 0.235 8.303 8.290 0.021 0.234 0.522 11 R N -1.078 119.425 120.500 0.004 0.000 2.745 11 R HA 0.134 4.464 4.340 -0.017 0.000 0.251 11 R C -1.290 175.002 176.300 -0.013 0.000 1.257 11 R CA -0.555 55.542 56.100 -0.004 0.000 1.102 11 R CB 1.074 31.380 30.300 0.011 0.000 1.151 11 R HN -0.833 7.407 8.270 0.016 0.040 0.571 12 A N -2.821 119.983 122.820 -0.027 0.000 2.589 12 A HA 0.415 4.889 4.320 -0.032 -0.173 0.296 12 A C -1.969 175.553 177.584 -0.103 0.000 1.062 12 A CA -0.736 51.258 52.037 -0.073 0.000 0.686 12 A CB 2.753 21.668 19.000 -0.141 0.000 1.282 12 A HN 0.061 8.198 8.150 -0.021 0.000 0.404 13 L N -0.534 120.523 121.223 -0.276 0.000 2.332 13 L HA 0.603 4.826 4.340 -0.195 0.000 0.242 13 L C -2.450 173.962 176.870 -0.765 0.000 1.127 13 L CA -1.309 53.305 54.840 -0.377 0.000 0.948 13 L CB 4.798 46.800 42.059 -0.095 0.000 1.553 13 L HN -0.060 7.922 8.230 -0.412 0.000 0.419 14 Y N -5.779 114.267 120.300 -0.423 0.000 2.492 14 Y HA 1.083 5.548 4.550 -0.550 -0.245 0.346 14 Y C -1.712 174.314 175.900 0.211 0.000 0.997 14 Y CA -2.690 55.274 58.100 -0.227 0.000 1.025 14 Y CB 2.496 40.974 38.460 0.032 0.000 1.263 14 Y HN -0.120 7.668 8.280 -0.820 0.000 0.454 15 S N -0.185 115.771 115.700 0.427 0.000 2.757 15 S HA 0.349 4.944 4.470 0.209 0.000 0.285 15 S C -2.087 172.470 174.600 -0.073 0.000 1.196 15 S CA -1.706 56.655 58.200 0.269 0.000 0.856 15 S CB 2.714 66.151 63.200 0.394 0.000 1.212 15 S HN 0.329 8.862 8.310 0.371 0.000 0.516 16 R N 0.038 120.442 120.500 -0.160 0.000 2.539 16 R HA 0.216 4.444 4.340 -0.416 -0.138 0.275 16 R C -0.067 176.206 176.300 -0.045 0.000 1.077 16 R CA -0.400 55.571 56.100 -0.215 0.000 1.097 16 R CB 0.634 30.838 30.300 -0.161 0.000 1.018 16 R HN 0.230 8.454 8.270 -0.077 0.000 0.483 17 E N 4.310 124.494 120.200 -0.027 0.000 2.463 17 E HA -0.373 4.018 4.350 0.069 0.000 0.248 17 E C -0.024 176.586 176.600 0.018 0.000 1.106 17 E CA 1.951 58.369 56.400 0.030 0.000 0.946 17 E CB -0.279 29.442 29.700 0.034 0.000 0.971 17 E HN -0.292 8.030 8.360 -0.064 0.000 0.478 18 G N 3.516 112.333 108.800 0.029 0.000 2.902 18 G HA2 -0.237 3.730 3.960 0.011 0.000 0.215 18 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.215 18 G C -1.511 173.382 174.900 -0.011 0.000 0.976 18 G CA -0.224 44.881 45.100 0.007 0.000 0.794 18 G HN -0.040 8.285 8.290 0.058 0.000 0.557 19 A N 1.596 124.409 122.820 -0.013 0.000 2.395 19 A HA -0.083 4.179 4.320 -0.098 0.000 0.286 19 A C -1.084 176.432 177.584 -0.112 0.000 1.193 19 A CA 0.365 52.346 52.037 -0.094 0.000 0.852 19 A CB -0.295 18.604 19.000 -0.168 0.000 1.118 19 A HN -0.657 7.510 8.150 0.028 0.000 0.524 20 K N 2.196 122.534 120.400 -0.102 0.000 2.166 20 K HA 0.014 4.306 4.320 -0.048 0.000 0.201 20 K C -0.628 175.898 176.600 -0.123 0.000 1.052 20 K CA 1.123 57.363 56.287 -0.079 0.000 0.969 20 K CB 1.333 33.805 32.500 -0.047 0.000 0.761 20 K HN 0.186 8.380 8.250 -0.095 0.000 0.459 21 T N -5.138 109.319 114.554 -0.161 0.000 3.186 21 T HA 0.350 4.701 4.350 -0.186 -0.113 0.320 21 T C -0.404 174.164 174.700 -0.220 0.000 0.955 21 T CA -1.555 60.442 62.100 -0.171 0.000 1.030 21 T CB 1.294 70.104 68.868 -0.097 0.000 1.013 21 T HN -0.528 7.621 8.240 -0.152 0.000 0.454 22 R N 3.468 123.773 120.500 -0.326 0.000 2.519 22 R HA 0.220 4.412 4.340 -0.247 0.000 0.244 22 R C -0.719 175.490 176.300 -0.151 0.000 1.241 22 R CA -2.127 53.794 56.100 -0.297 0.000 1.120 22 R CB 1.363 31.367 30.300 -0.493 0.000 1.333 22 R HN 0.582 8.619 8.270 -0.389 0.000 0.587 23 K N -1.098 119.243 120.400 -0.098 0.000 2.542 23 K HA 0.090 4.382 4.320 -0.046 0.000 0.259 23 K C -1.723 174.862 176.600 -0.024 0.000 0.932 23 K CA -0.679 55.577 56.287 -0.051 0.000 0.820 23 K CB 3.205 35.678 32.500 -0.044 0.000 1.345 23 K HN 0.203 8.393 8.250 -0.100 0.000 0.432 24 C N 4.851 124.145 119.300 -0.011 0.000 2.307 24 C HA 0.201 4.662 4.460 0.003 0.000 0.340 24 C C 1.334 176.323 174.990 -0.003 0.000 1.275 24 C CA -0.979 58.039 59.018 -0.000 0.000 1.811 24 C CB 0.975 28.719 27.740 0.007 0.000 2.372 24 C HN 0.386 8.492 8.230 -0.013 0.116 0.531 25 V N 6.380 126.294 119.914 -0.001 0.000 2.913 25 V HA -0.280 3.838 4.120 -0.003 0.000 0.260 25 V C 0.434 176.528 176.094 0.001 0.000 1.098 25 V CA 2.549 64.849 62.300 -0.001 0.000 1.121 25 V CB -0.427 31.396 31.823 0.001 0.000 0.714 25 V HN 0.735 8.925 8.190 -0.000 0.000 0.487 26 C N -0.794 118.507 119.300 0.002 0.000 2.435 26 C HA -0.142 4.319 4.460 0.003 0.000 0.279 26 C C 0.306 175.297 174.990 0.001 0.000 1.321 26 C CA 0.740 59.760 59.018 0.003 0.000 1.752 26 C CB 0.652 28.394 27.740 0.004 0.000 1.959 26 C HN -0.283 7.898 8.230 0.003 0.051 0.500 27 G N -0.564 108.237 108.800 0.000 0.000 2.511 27 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.230 27 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.230 27 G C -1.775 173.125 174.900 -0.001 0.000 1.264 27 G CA -0.595 44.504 45.100 -0.001 0.000 0.866 27 G HN -0.665 7.501 8.290 0.000 0.124 0.523 28 R N -2.535 117.963 120.500 -0.002 0.000 3.091 28 R HA 0.459 4.797 4.340 -0.002 0.000 0.266 28 R C -1.931 174.365 176.300 -0.006 0.000 0.981 28 R CA -1.128 54.971 56.100 -0.002 0.000 0.845 28 R CB 2.054 32.356 30.300 0.003 0.000 1.498 28 R HN -0.368 7.900 8.270 -0.003 0.000 0.437 29 T N 1.244 115.794 114.554 -0.006 0.000 2.916 29 T HA 0.203 4.538 4.350 -0.025 0.000 0.298 29 T C -1.900 172.794 174.700 -0.011 0.000 1.031 29 T CA -0.163 61.927 62.100 -0.017 0.000 0.993 29 T CB 2.822 71.677 68.868 -0.022 0.000 1.045 29 T HN 0.199 8.439 8.240 -0.001 0.000 0.454 30 V N 4.438 124.335 119.914 -0.028 0.000 2.350 30 V HA 0.034 4.175 4.120 0.034 0.000 0.276 30 V C -1.963 174.099 176.094 -0.053 0.000 1.028 30 V CA -0.655 61.641 62.300 -0.006 0.000 0.860 30 V CB 0.717 32.563 31.823 0.038 0.000 0.990 30 V HN -0.099 7.942 8.190 -0.055 0.116 0.453 31 N N 7.241 125.945 118.700 0.005 0.000 2.414 31 N HA 0.121 4.836 4.740 -0.042 0.000 0.256 31 N C 0.330 175.879 175.510 0.066 0.000 1.029 31 N CA -0.984 52.069 53.050 0.005 0.000 0.948 31 N CB 1.263 39.764 38.487 0.023 0.000 1.102 31 N HN -0.357 8.044 8.380 0.036 0.000 0.496 32 V N 0.996 120.930 119.914 0.034 0.000 3.816 32 V HA -0.035 4.285 4.120 0.334 0.000 0.281 32 V C -0.638 175.561 176.094 0.176 0.000 1.027 32 V CA -0.307 62.092 62.300 0.166 0.000 1.032 32 V CB 0.917 32.805 31.823 0.109 0.000 1.226 32 V HN -0.563 7.594 8.190 -0.055 0.000 0.448 33 K N -1.702 118.828 120.400 0.217 0.000 2.170 33 K HA -0.251 4.201 4.320 0.219 0.000 0.241 33 K C -0.399 176.249 176.600 0.079 0.000 1.071 33 K CA 1.326 57.710 56.287 0.161 0.000 0.822 33 K CB 0.266 32.820 32.500 0.090 0.000 1.097 33 K HN 0.248 8.656 8.250 0.263 0.000 0.522 34 D N -0.289 120.134 120.400 0.038 0.000 2.259 34 D HA 0.034 4.691 4.640 0.028 0.000 0.216 34 D C 1.207 177.510 176.300 0.004 0.000 0.961 34 D CA 1.956 55.968 54.000 0.020 0.000 0.878 34 D CB 0.153 40.961 40.800 0.012 0.000 1.009 34 D HN 0.208 8.589 8.370 0.018 0.000 0.490 35 R N -0.177 120.315 120.500 -0.013 0.000 1.583 35 R HA 0.066 4.400 4.340 -0.010 0.000 0.123 35 R C 1.465 177.763 176.300 -0.004 0.000 1.213 35 R CA 1.185 57.276 56.100 -0.016 0.000 1.768 35 R CB 0.374 30.653 30.300 -0.035 0.000 0.787 35 R HN -0.412 7.840 8.270 -0.029 0.000 0.619 36 R N -2.040 118.455 120.500 -0.009 0.000 2.062 36 R HA -0.046 4.303 4.340 0.015 0.000 0.213 36 R C 0.678 177.002 176.300 0.041 0.000 1.214 36 R CA 1.547 57.654 56.100 0.012 0.000 0.951 36 R CB 0.283 30.587 30.300 0.007 0.000 0.804 36 R HN 0.088 8.342 8.270 -0.027 0.000 0.473 37 I N -4.358 116.241 120.570 0.049 0.000 2.984 37 I HA 0.001 4.265 4.170 0.157 0.000 0.303 37 I C -1.984 174.208 176.117 0.124 0.000 1.381 37 I CA -1.024 60.351 61.300 0.126 0.000 0.988 37 I CB 3.621 41.721 38.000 0.166 0.000 1.307 37 I HN -0.533 7.687 8.210 0.017 0.000 0.460 38 F N 3.680 123.689 119.950 0.098 0.000 2.385 38 F HA 0.156 4.712 4.527 0.049 0.000 0.336 38 F C -0.765 175.059 175.800 0.039 0.000 1.100 38 F CA -1.119 56.918 58.000 0.062 0.000 1.116 38 F CB 2.218 41.255 39.000 0.061 0.000 1.166 38 F HN -0.073 8.457 8.300 0.383 0.000 0.511 39 G N 3.783 112.883 108.800 0.499 0.000 2.292 39 G HA2 -0.441 3.647 3.960 0.214 0.000 0.221 39 G HA3 -0.441 3.626 3.960 0.179 0.000 0.221 39 G C -1.146 173.842 174.900 0.147 0.000 0.657 39 G CA 0.446 45.691 45.100 0.243 0.000 1.036 39 G HN 0.152 8.862 8.290 0.700 0.000 0.309 40 R N 4.829 125.397 120.500 0.114 0.000 2.408 40 R HA 0.026 4.438 4.340 0.120 0.000 0.308 40 R C -1.200 175.149 176.300 0.082 0.000 1.210 40 R CA -0.966 55.193 56.100 0.099 0.000 1.115 40 R CB -0.382 29.963 30.300 0.076 0.000 1.127 40 R HN -0.143 8.190 8.270 0.105 0.000 0.523 41 A N 5.294 128.171 122.820 0.095 0.000 2.276 41 A HA 0.126 4.465 4.320 0.031 0.000 0.300 41 A C -1.287 176.362 177.584 0.109 0.000 1.235 41 A CA -0.825 51.250 52.037 0.062 0.000 0.867 41 A CB 2.104 21.106 19.000 0.003 0.000 1.137 41 A HN -0.108 8.115 8.150 0.122 0.000 0.527 42 D N 2.651 123.093 120.400 0.070 0.000 2.162 42 D HA -0.181 4.541 4.640 0.137 0.000 0.205 42 D C -1.156 175.191 176.300 0.079 0.000 0.964 42 D CA 1.456 55.511 54.000 0.092 0.000 0.847 42 D CB 0.816 41.652 40.800 0.059 0.000 0.988 42 D HN 0.347 8.740 8.370 0.039 0.000 0.480 43 D N -1.658 118.748 120.400 0.009 0.000 2.256 43 D HA 0.079 4.728 4.640 0.015 0.000 0.250 43 D C 0.241 176.461 176.300 -0.134 0.000 1.093 43 D CA -0.278 53.705 54.000 -0.028 0.000 0.882 43 D CB 1.066 41.841 40.800 -0.043 0.000 1.185 43 D HN -0.477 7.889 8.370 -0.006 0.000 0.437 44 F N 6.243 125.996 119.950 -0.329 0.000 2.161 44 F HA -0.436 3.503 4.527 -0.980 0.000 0.300 44 F C 0.899 176.426 175.800 -0.455 0.000 1.089 44 F CA 3.681 61.328 58.000 -0.588 0.000 1.282 44 F CB 0.609 39.316 39.000 -0.488 0.000 1.010 44 F HN 0.576 8.900 8.300 0.041 0.000 0.485 45 E N -0.851 119.139 120.200 -0.349 0.000 2.072 45 E HA -0.250 3.781 4.350 -0.532 0.000 0.191 45 E C 2.373 178.749 176.600 -0.372 0.000 0.985 45 E CA 3.710 59.883 56.400 -0.377 0.000 0.801 45 E CB -0.676 28.925 29.700 -0.164 0.000 0.750 45 E HN 0.342 8.617 8.360 -0.119 0.014 0.452 46 E N -1.526 118.511 120.200 -0.272 0.000 2.204 46 E HA -0.305 3.932 4.350 -0.188 0.000 0.194 46 E C 2.013 178.454 176.600 -0.265 0.000 0.989 46 E CA 2.504 58.777 56.400 -0.212 0.000 0.824 46 E CB -0.346 29.278 29.700 -0.126 0.000 0.756 46 E HN 0.226 8.370 8.360 -0.221 0.084 0.477 47 A N 0.912 123.495 122.820 -0.394 0.000 1.851 47 A HA -0.376 3.811 4.320 -0.221 0.000 0.216 47 A C 1.857 179.157 177.584 -0.472 0.000 1.195 47 A CA 3.579 55.362 52.037 -0.424 0.000 0.622 47 A CB -0.989 17.619 19.000 -0.653 0.000 0.831 47 A HN 0.045 7.779 8.150 -0.458 0.141 0.444 48 S N -2.238 113.040 115.700 -0.704 0.000 2.400 48 S HA -0.313 3.885 4.470 -0.453 0.000 0.232 48 S C 2.393 176.822 174.600 -0.284 0.000 1.025 48 S CA 3.418 61.304 58.200 -0.522 0.000 0.993 48 S CB -0.428 62.420 63.200 -0.586 0.000 0.808 48 S HN -0.567 7.194 8.310 -0.916 0.000 0.478 49 E N 1.417 121.456 120.200 -0.269 0.000 2.107 49 E HA -0.274 3.977 4.350 -0.165 0.000 0.191 49 E C 2.484 178.996 176.600 -0.147 0.000 0.982 49 E CA 3.028 59.318 56.400 -0.183 0.000 0.809 49 E CB 0.057 29.657 29.700 -0.167 0.000 0.756 49 E HN -0.820 7.240 8.360 -0.325 0.105 0.459 50 L N -0.327 120.808 121.223 -0.147 0.000 2.093 50 L HA -0.253 4.032 4.340 -0.092 0.000 0.208 50 L C 2.285 179.083 176.870 -0.120 0.000 1.085 50 L CA 3.185 57.960 54.840 -0.108 0.000 0.755 50 L CB -0.230 41.782 42.059 -0.079 0.000 0.904 50 L HN 0.048 8.083 8.230 -0.179 0.087 0.435 51 V N -0.747 119.093 119.914 -0.123 0.000 2.407 51 V HA -0.491 3.543 4.120 -0.143 0.000 0.248 51 V C 1.930 177.962 176.094 -0.103 0.000 1.055 51 V CA 3.990 66.225 62.300 -0.109 0.000 1.049 51 V CB -0.508 31.299 31.823 -0.028 0.000 0.662 51 V HN 0.030 8.137 8.190 -0.138 0.000 0.455 52 R N -0.568 119.874 120.500 -0.098 0.000 2.081 52 R HA -0.327 3.973 4.340 -0.067 0.000 0.235 52 R C 2.254 178.501 176.300 -0.089 0.000 1.131 52 R CA 2.861 58.910 56.100 -0.085 0.000 0.960 52 R CB -0.418 29.828 30.300 -0.090 0.000 0.856 52 R HN -0.546 7.657 8.270 -0.111 0.000 0.436 53 K N -2.245 118.094 120.400 -0.103 0.000 2.097 53 K HA -0.206 4.063 4.320 -0.085 0.000 0.205 53 K C 1.812 178.342 176.600 -0.117 0.000 1.050 53 K CA 2.958 59.187 56.287 -0.098 0.000 0.938 53 K CB 0.037 32.481 32.500 -0.093 0.000 0.718 53 K HN -0.673 7.511 8.250 -0.109 0.000 0.442 54 L N -2.257 118.867 121.223 -0.165 0.000 2.362 54 L HA -0.165 3.984 4.340 -0.318 0.000 0.219 54 L C 0.663 177.425 176.870 -0.179 0.000 1.134 54 L CA 0.805 55.492 54.840 -0.255 0.000 0.807 54 L CB -0.627 41.232 42.059 -0.334 0.000 0.927 54 L HN -0.344 7.691 8.230 -0.153 0.104 0.447 55 Q N -1.062 118.669 119.800 -0.115 0.000 2.700 55 Q HA -0.162 4.134 4.340 -0.074 0.000 0.191 55 Q C 1.343 177.311 176.000 -0.053 0.000 1.134 55 Q CA 0.521 56.279 55.803 -0.073 0.000 1.193 55 Q CB 0.375 29.082 28.738 -0.051 0.000 1.250 55 Q HN -0.583 7.440 8.270 -0.109 0.182 0.670 56 E N 0.305 120.487 120.200 -0.031 0.000 2.773 56 E HA -0.131 4.207 4.350 -0.019 0.000 0.302 56 E C -1.152 175.447 176.600 -0.002 0.000 1.574 56 E CA -0.201 56.190 56.400 -0.016 0.000 1.775 56 E CB -1.963 27.730 29.700 -0.012 0.000 1.413 56 E HN 0.332 8.675 8.360 -0.028 0.000 0.471 57 E N 0.941 121.143 120.200 0.005 0.000 2.217 57 E HA -0.055 4.324 4.350 0.048 0.000 0.279 57 E C 0.086 176.725 176.600 0.064 0.000 1.068 57 E CA 0.127 56.554 56.400 0.044 0.000 0.882 57 E CB 0.294 30.022 29.700 0.047 0.000 1.039 57 E HN -0.399 7.856 8.360 -0.013 0.097 0.418 58 K N 3.788 124.223 120.400 0.058 0.000 2.665 58 K HA -0.013 4.318 4.320 0.017 0.000 0.214 58 K C -1.035 175.576 176.600 0.019 0.000 1.032 58 K CA -0.346 55.953 56.287 0.020 0.000 1.198 58 K CB -0.352 32.131 32.500 -0.028 0.000 0.941 58 K HN 0.326 8.610 8.250 0.056 0.000 0.491 59 Y N -1.343 118.949 120.300 -0.012 0.000 2.336 59 Y HA -0.180 4.369 4.550 -0.002 0.000 0.335 59 Y C -0.019 175.883 175.900 0.003 0.000 1.046 59 Y CA 1.251 59.348 58.100 -0.006 0.000 1.198 59 Y CB 0.462 38.915 38.460 -0.012 0.000 1.182 59 Y HN -0.573 7.701 8.280 0.215 0.135 0.502 60 G N 4.983 113.831 108.800 0.081 0.000 4.197 60 G HA2 -0.103 3.934 3.960 0.130 0.000 0.197 60 G HA3 -0.103 3.905 3.960 0.080 0.000 0.197 60 G C -0.846 174.076 174.900 0.037 0.000 1.033 60 G CA 0.717 45.870 45.100 0.087 0.000 0.876 60 G HN 0.316 8.548 8.290 -0.097 0.000 0.314 61 S N 4.011 119.726 115.700 0.025 0.000 3.036 61 S HA 0.203 4.732 4.470 0.099 0.000 0.301 61 S C -0.443 174.171 174.600 0.023 0.000 1.205 61 S CA -0.487 57.764 58.200 0.086 0.000 0.999 61 S CB -0.817 62.489 63.200 0.176 0.000 1.337 61 S HN -0.004 8.311 8.310 0.008 0.000 0.515 62 C N 7.218 126.443 119.300 -0.124 0.000 2.518 62 C HA 0.021 4.411 4.460 -0.116 0.000 0.456 62 C C -0.131 174.666 174.990 -0.321 0.000 1.016 62 C CA 0.035 58.948 59.018 -0.176 0.000 1.210 62 C CB -1.604 26.047 27.740 -0.149 0.000 1.542 62 C HN 0.613 8.762 8.230 -0.136 0.000 0.545 63 H N 3.219 122.320 119.070 0.050 0.000 2.573 63 H HA 0.102 4.631 4.556 -0.045 0.000 0.236 63 H C 0.839 176.121 175.328 -0.077 0.000 0.907 63 H CA 0.591 56.621 56.048 -0.029 0.000 1.058 63 H CB 1.406 31.121 29.762 -0.079 0.000 1.417 63 H HN 0.126 8.481 8.280 0.180 0.032 0.425 64 F N 0.168 120.161 119.950 0.071 0.000 2.016 64 F HA -0.103 4.443 4.527 0.032 0.000 0.290 64 F C 0.644 176.439 175.800 -0.008 0.000 1.166 64 F CA 2.196 60.208 58.000 0.020 0.000 1.156 64 F CB 0.240 39.239 39.000 -0.002 0.000 0.995 64 F HN -0.022 8.606 8.300 0.547 0.000 0.477 65 T N 0.761 115.431 114.554 0.192 0.000 2.875 65 T HA 0.072 4.465 4.350 0.072 0.000 0.284 65 T C -1.492 173.220 174.700 0.020 0.000 0.995 65 T CA -0.233 61.910 62.100 0.073 0.000 1.060 65 T CB 1.211 70.102 68.868 0.037 0.000 0.967 65 T HN -0.242 8.135 8.240 0.229 0.000 0.476 66 N N 4.312 123.022 118.700 0.016 0.000 2.525 66 N HA 0.066 4.803 4.740 -0.004 0.000 0.271 66 N C -0.019 175.506 175.510 0.024 0.000 1.194 66 N CA -1.386 51.669 53.050 0.009 0.000 0.964 66 N CB 0.815 39.309 38.487 0.012 0.000 1.126 66 N HN 0.205 8.599 8.380 0.024 0.000 0.452 67 P HA 0.032 4.565 4.420 0.187 0.000 0.216 67 P C -0.503 176.855 177.300 0.096 0.000 1.150 67 P CA 1.612 64.787 63.100 0.126 0.000 0.837 67 P CB 0.186 31.979 31.700 0.155 0.000 0.786 68 S N -7.256 108.478 115.700 0.056 0.000 2.603 68 S HA -0.028 4.467 4.470 0.041 0.000 0.220 68 S C 0.244 174.863 174.600 0.032 0.000 0.967 68 S CA 0.833 59.056 58.200 0.038 0.000 0.920 68 S CB -0.657 62.558 63.200 0.025 0.000 0.773 68 S HN -0.075 8.262 8.310 0.045 0.000 0.529 69 K N 2.262 122.683 120.400 0.035 0.000 3.134 69 K HA -0.005 4.328 4.320 0.022 0.000 0.164 69 K C 1.472 178.090 176.600 0.030 0.000 1.133 69 K CA 0.193 56.496 56.287 0.027 0.000 1.402 69 K CB 0.623 33.137 32.500 0.024 0.000 1.945 69 K HN -0.555 7.500 8.250 0.040 0.219 0.482 70 R N -0.531 119.986 120.500 0.028 0.000 2.048 70 R HA -0.052 4.303 4.340 0.025 0.000 0.224 70 R C 0.784 177.109 176.300 0.041 0.000 1.163 70 R CA 1.437 57.553 56.100 0.027 0.000 0.956 70 R CB 0.513 30.824 30.300 0.019 0.000 0.849 70 R HN 0.316 8.601 8.270 0.025 0.000 0.435 71 E N 0.000 120.224 120.200 0.039 0.000 0.000 71 E HA 0.000 4.408 4.350 0.096 0.000 0.000 71 E CA 0.000 56.445 56.400 0.075 0.000 0.000 71 E CB 0.000 29.692 29.700 -0.013 0.000 0.000 71 E HN 0.000 8.372 8.360 0.020 0.000 0.000