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 2gle_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMVHEWSVQ QVSHWLVGLS LDQYVSEFSA QNISGEQLLQ LDGNKLKALG DATA SEQUENCE MTSSQDRALV KKKLKEMKMS LEKA 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 0.000 1 G HA3 0.000 4.019 3.960 0.098 0.000 0.000 1 G C 0.000 175.002 174.900 0.170 0.000 0.000 1 G CA 0.000 45.161 45.100 0.101 0.000 0.000 2 H N -0.818 118.255 119.070 0.005 0.000 3.474 2 H HA 0.353 5.014 4.556 0.176 0.000 0.259 2 H C -1.121 174.196 175.328 -0.018 0.000 1.164 2 H CA -0.680 55.419 56.048 0.084 0.000 1.078 2 H CB 1.211 31.028 29.762 0.092 0.000 1.957 2 H HN -0.087 8.145 8.280 -0.147 -0.040 0.765 3 M N 2.401 121.622 119.600 -0.631 0.000 2.227 3 M HA 0.064 4.008 4.480 -0.893 0.000 0.316 3 M C 1.291 176.816 176.300 -1.291 0.000 1.144 3 M CA -1.374 53.366 55.300 -0.933 0.000 1.121 3 M CB 0.750 32.782 32.600 -0.947 0.000 1.440 3 M HN -0.070 8.267 8.290 -0.481 -0.336 0.473 4 V N -0.400 118.654 119.914 -1.434 0.000 2.667 4 V HA -0.197 1.751 4.120 -3.621 0.000 0.252 4 V C 0.651 176.156 176.094 -0.982 0.000 1.065 4 V CA 3.497 64.670 62.300 -1.879 0.000 1.083 4 V CB -0.617 30.359 31.823 -1.412 0.000 0.692 4 V HN 0.370 7.924 8.190 -1.059 0.000 0.468 5 H N -4.600 114.160 119.070 -0.518 0.000 2.559 5 H HA -0.061 4.360 4.556 -0.224 0.000 0.273 5 H C 0.213 175.437 175.328 -0.175 0.000 1.000 5 H CA 1.695 57.581 56.048 -0.270 0.000 1.195 5 H CB -1.097 28.540 29.762 -0.208 0.000 1.368 5 H HN 0.175 7.802 8.280 -1.050 0.023 0.592 6 E N -2.613 117.343 120.200 -0.407 0.000 2.476 6 E HA 0.051 4.396 4.350 -0.007 0.000 0.199 6 E C -0.190 176.461 176.600 0.084 0.000 1.021 6 E CA -0.466 55.858 56.400 -0.127 0.000 0.907 6 E CB 0.513 30.107 29.700 -0.177 0.000 0.974 6 E HN -0.523 7.158 8.360 -0.805 0.197 0.489 7 W N 1.488 122.756 121.300 -0.054 0.000 2.190 7 W HA 0.081 4.750 4.660 0.014 0.000 0.330 7 W C 0.964 177.493 176.519 0.017 0.000 1.299 7 W CA -0.999 56.345 57.345 -0.001 0.000 1.215 7 W CB 0.087 29.554 29.460 0.012 0.000 1.147 7 W HN -0.347 7.535 8.180 -0.188 0.185 0.563 8 S N 1.010 116.863 115.700 0.255 0.000 2.346 8 S HA -0.064 4.487 4.470 0.134 0.000 0.204 8 S C -0.356 174.324 174.600 0.133 0.000 1.008 8 S CA 1.874 60.165 58.200 0.151 0.000 0.925 8 S CB 0.688 63.952 63.200 0.107 0.000 0.903 8 S HN 0.054 8.510 8.310 0.243 0.000 0.537 9 V N -4.541 115.434 119.914 0.100 0.000 4.397 9 V HA 0.204 4.395 4.120 0.119 0.000 0.158 9 V C 0.451 176.561 176.094 0.025 0.000 1.309 9 V CA 0.705 63.054 62.300 0.082 0.000 1.184 9 V CB 1.183 33.040 31.823 0.058 0.000 1.330 9 V HN -0.610 7.628 8.190 0.080 0.000 0.607 10 Q N 0.922 120.703 119.800 -0.030 0.000 2.291 10 Q HA -0.214 4.055 4.340 -0.119 0.000 0.206 10 Q C 1.141 176.924 176.000 -0.362 0.000 0.976 10 Q CA 2.628 58.351 55.803 -0.134 0.000 0.875 10 Q CB -1.223 27.464 28.738 -0.085 0.000 0.927 10 Q HN 0.457 8.726 8.270 -0.002 0.000 0.450 11 Q N -1.246 118.376 119.800 -0.297 0.000 2.435 11 Q HA -0.077 3.803 4.340 -0.767 0.000 0.207 11 Q C 2.033 177.544 176.000 -0.814 0.000 0.956 11 Q CA 1.866 57.326 55.803 -0.572 0.000 0.917 11 Q CB -0.379 28.094 28.738 -0.441 0.000 0.997 11 Q HN 0.205 8.357 8.270 -0.118 0.047 0.497 12 V N -0.392 119.350 119.914 -0.287 0.000 3.041 12 V HA -0.207 3.994 4.120 0.134 0.000 0.260 12 V C 0.574 176.647 176.094 -0.036 0.000 1.105 12 V CA 1.728 64.050 62.300 0.037 0.000 1.125 12 V CB 0.054 32.090 31.823 0.354 0.000 0.730 12 V HN -0.076 7.868 8.190 -0.132 0.167 0.479 13 S N 0.900 116.434 115.700 -0.278 0.000 2.387 13 S HA -0.291 4.081 4.470 -0.163 0.000 0.226 13 S C 1.598 176.056 174.600 -0.236 0.000 1.026 13 S CA 4.114 62.160 58.200 -0.256 0.000 0.972 13 S CB -0.136 62.887 63.200 -0.295 0.000 0.814 13 S HN -0.572 7.329 8.310 -0.415 0.160 0.477 14 H N 0.966 119.929 119.070 -0.178 0.000 2.390 14 H HA -0.311 4.169 4.556 -0.127 0.000 0.298 14 H C 1.325 176.619 175.328 -0.056 0.000 1.106 14 H CA 2.946 58.895 56.048 -0.164 0.000 1.297 14 H CB -0.737 28.859 29.762 -0.276 0.000 1.375 14 H HN -0.235 7.504 8.280 -0.901 0.000 0.509 15 W N -0.968 120.265 121.300 -0.112 0.000 2.418 15 W HA -0.273 4.420 4.660 0.055 0.000 0.319 15 W C 1.847 178.333 176.519 -0.054 0.000 1.183 15 W CA 3.011 60.354 57.345 -0.003 0.000 1.327 15 W CB -0.054 29.486 29.460 0.135 0.000 1.163 15 W HN -0.964 7.241 8.180 0.071 0.018 0.479 16 L N -0.588 120.354 121.223 -0.468 0.000 2.021 16 L HA -0.629 2.890 4.340 -1.368 0.000 0.215 16 L C 2.113 178.693 176.870 -0.484 0.000 1.074 16 L CA 3.526 57.892 54.840 -0.789 0.000 0.760 16 L CB -0.225 41.486 42.059 -0.581 0.000 0.889 16 L HN -0.654 7.548 8.230 -0.047 0.000 0.433 17 V N -2.660 117.089 119.914 -0.275 0.000 2.568 17 V HA -0.477 3.542 4.120 -0.168 0.000 0.253 17 V C 2.724 178.724 176.094 -0.157 0.000 1.072 17 V CA 3.811 66.008 62.300 -0.172 0.000 1.084 17 V CB -0.631 31.136 31.823 -0.094 0.000 0.676 17 V HN 0.598 8.652 8.190 -0.227 0.000 0.469 18 G N -1.448 107.250 108.800 -0.170 0.000 2.448 18 G HA2 -0.108 3.813 3.960 -0.065 0.000 0.218 18 G HA3 -0.108 3.835 3.960 -0.066 -0.023 0.218 18 G C 0.354 175.166 174.900 -0.147 0.000 1.135 18 G CA 1.474 46.508 45.100 -0.111 0.000 0.784 18 G HN 0.064 8.052 8.290 -0.212 0.175 0.543 19 L N -6.845 114.216 121.223 -0.270 0.000 2.818 19 L HA 0.410 4.663 4.340 -0.145 0.000 0.243 19 L C -0.263 176.484 176.870 -0.205 0.000 1.185 19 L CA -1.208 53.489 54.840 -0.238 0.000 0.988 19 L CB 0.064 41.930 42.059 -0.321 0.000 1.292 19 L HN -0.754 7.106 8.230 -0.397 0.131 0.519 20 S N -2.698 112.893 115.700 -0.181 0.000 3.361 20 S HA -0.339 4.064 4.470 -0.111 0.000 0.288 20 S C -0.061 174.459 174.600 -0.134 0.000 1.269 20 S CA 1.079 59.203 58.200 -0.127 0.000 0.976 20 S CB -0.117 63.034 63.200 -0.082 0.000 1.162 20 S HN -0.353 7.649 8.310 -0.185 0.197 0.643 21 L N -1.225 119.862 121.223 -0.226 0.000 2.653 21 L HA 0.245 4.548 4.340 -0.061 0.000 0.232 21 L C 0.783 177.550 176.870 -0.171 0.000 1.169 21 L CA -0.541 54.171 54.840 -0.214 0.000 0.951 21 L CB -1.359 40.402 42.059 -0.497 0.000 1.181 21 L HN 0.403 8.329 8.230 -0.306 0.121 0.460 22 D N 0.938 121.250 120.400 -0.147 0.000 2.190 22 D HA -0.405 4.150 4.640 -0.141 0.000 0.200 22 D C 0.682 176.946 176.300 -0.061 0.000 0.992 22 D CA 3.540 57.474 54.000 -0.110 0.000 0.854 22 D CB 0.060 40.808 40.800 -0.086 0.000 0.936 22 D HN 0.347 8.525 8.370 -0.150 0.102 0.462 23 Q N -2.730 117.049 119.800 -0.036 0.000 2.234 23 Q HA -0.264 4.040 4.340 -0.059 0.000 0.206 23 Q C 1.047 177.004 176.000 -0.072 0.000 0.980 23 Q CA 2.356 58.129 55.803 -0.049 0.000 0.869 23 Q CB -0.319 28.391 28.738 -0.046 0.000 0.912 23 Q HN -0.279 7.937 8.270 -0.034 0.034 0.436 24 Y N -2.992 117.252 120.300 -0.094 0.000 2.490 24 Y HA -0.032 4.566 4.550 0.081 0.000 0.285 24 Y C 1.276 177.195 175.900 0.032 0.000 1.117 24 Y CA 2.274 60.362 58.100 -0.018 0.000 1.262 24 Y CB 0.917 39.300 38.460 -0.129 0.000 1.043 24 Y HN -0.157 8.008 8.280 0.114 0.184 0.553 25 V N 0.898 120.836 119.914 0.040 0.000 2.392 25 V HA -0.549 3.629 4.120 0.095 0.000 0.249 25 V C 1.995 178.148 176.094 0.099 0.000 1.059 25 V CA 4.410 66.739 62.300 0.047 0.000 1.051 25 V CB -0.805 30.991 31.823 -0.044 0.000 0.658 25 V HN -0.467 7.554 8.190 -0.022 0.156 0.455 26 S N -0.298 115.435 115.700 0.056 0.000 2.400 26 S HA -0.314 4.171 4.470 0.026 0.000 0.232 26 S C 1.155 175.796 174.600 0.068 0.000 1.025 26 S CA 3.422 61.644 58.200 0.037 0.000 0.993 26 S CB -0.246 62.952 63.200 -0.004 0.000 0.808 26 S HN -0.150 8.159 8.310 0.026 0.017 0.478 27 E N 0.790 121.066 120.200 0.127 0.000 2.290 27 E HA 0.096 4.492 4.350 0.077 0.000 0.199 27 E C 1.171 177.892 176.600 0.202 0.000 0.912 27 E CA 0.755 57.234 56.400 0.131 0.000 0.924 27 E CB 0.180 29.940 29.700 0.100 0.000 0.901 27 E HN -0.524 7.783 8.360 0.167 0.153 0.487 28 F N 1.013 121.025 119.950 0.104 0.000 2.120 28 F HA -0.373 4.237 4.527 0.139 0.000 0.300 28 F C 1.936 177.783 175.800 0.079 0.000 1.095 28 F CA 4.585 62.659 58.000 0.123 0.000 1.249 28 F CB 0.025 39.122 39.000 0.161 0.000 0.995 28 F HN 0.677 9.205 8.300 0.569 0.114 0.480 29 S N -2.219 113.624 115.700 0.237 0.000 2.461 29 S HA -0.197 4.353 4.470 0.134 0.000 0.228 29 S C 1.187 175.834 174.600 0.079 0.000 1.005 29 S CA 2.958 61.235 58.200 0.129 0.000 0.942 29 S CB -0.205 63.044 63.200 0.082 0.000 0.776 29 S HN -0.167 8.282 8.310 0.250 0.010 0.514 30 A N 1.169 124.034 122.820 0.074 0.000 1.929 30 A HA -0.096 4.245 4.320 0.036 0.000 0.216 30 A C 1.040 178.641 177.584 0.028 0.000 1.176 30 A CA 2.362 54.425 52.037 0.043 0.000 0.628 30 A CB -0.266 18.757 19.000 0.038 0.000 0.816 30 A HN -0.743 7.297 8.150 0.102 0.171 0.444 31 Q N -5.689 114.123 119.800 0.021 0.000 2.280 31 Q HA 0.045 4.386 4.340 0.001 0.000 0.201 31 Q C -0.770 175.229 176.000 -0.002 0.000 0.890 31 Q CA -0.702 55.098 55.803 -0.004 0.000 0.947 31 Q CB 0.214 28.931 28.738 -0.035 0.000 1.081 31 Q HN -0.553 7.736 8.270 0.033 0.000 0.502 32 N N -4.152 114.562 118.700 0.025 0.000 2.758 32 N HA -0.423 4.352 4.740 0.057 0.000 0.248 32 N C -1.495 174.037 175.510 0.037 0.000 1.076 32 N CA 1.030 54.103 53.050 0.039 0.000 0.696 32 N CB -1.370 37.134 38.487 0.029 0.000 0.979 32 N HN -0.656 7.544 8.380 0.039 0.203 0.550 33 I N -0.538 120.050 120.570 0.029 0.000 2.494 33 I HA -0.149 4.001 4.170 -0.033 0.000 0.289 33 I C -0.267 175.935 176.117 0.142 0.000 1.106 33 I CA -0.635 60.667 61.300 0.003 0.000 1.369 33 I CB -2.655 35.206 38.000 -0.232 0.000 1.410 33 I HN 0.212 8.446 8.210 0.039 0.000 0.523 34 S N 7.406 123.178 115.700 0.120 0.000 2.713 34 S HA 0.316 4.941 4.470 0.258 0.000 0.296 34 S C 1.125 175.822 174.600 0.161 0.000 1.114 34 S CA -1.527 56.782 58.200 0.182 0.000 0.997 34 S CB 2.319 65.600 63.200 0.135 0.000 1.249 34 S HN 0.280 8.978 8.310 0.065 -0.350 0.534 35 G N -0.755 108.121 108.800 0.127 0.000 2.448 35 G HA2 -0.267 3.663 3.960 -0.050 0.000 0.219 35 G HA3 -0.267 3.697 3.960 -0.203 -0.126 0.219 35 G C 0.733 175.597 174.900 -0.060 0.000 1.127 35 G CA 2.128 47.199 45.100 -0.049 0.000 0.766 35 G HN 0.437 8.829 8.290 0.171 0.000 0.552 36 E N 1.291 121.484 120.200 -0.012 0.000 2.085 36 E HA -0.405 3.929 4.350 -0.027 0.000 0.194 36 E C 1.759 178.344 176.600 -0.026 0.000 0.994 36 E CA 3.028 59.418 56.400 -0.017 0.000 0.801 36 E CB -0.079 29.621 29.700 0.001 0.000 0.743 36 E HN -0.498 7.841 8.360 0.019 0.032 0.453 37 Q N -3.252 116.539 119.800 -0.014 0.000 2.376 37 Q HA -0.102 4.220 4.340 -0.032 0.000 0.206 37 Q C 1.819 177.809 176.000 -0.017 0.000 0.921 37 Q CA 0.938 56.724 55.803 -0.027 0.000 0.911 37 Q CB -0.182 28.525 28.738 -0.051 0.000 1.032 37 Q HN -0.506 7.659 8.270 0.008 0.110 0.510 38 L N 0.323 121.548 121.223 0.004 0.000 1.989 38 L HA -0.324 4.094 4.340 0.129 0.000 0.211 38 L C 2.605 179.408 176.870 -0.112 0.000 1.071 38 L CA 3.136 57.964 54.840 -0.020 0.000 0.749 38 L CB 0.079 42.065 42.059 -0.122 0.000 0.890 38 L HN -0.068 8.091 8.230 0.017 0.082 0.431 39 L N -6.231 114.911 121.223 -0.134 0.000 2.083 39 L HA -0.256 3.984 4.340 -0.167 0.000 0.209 39 L C 1.332 178.162 176.870 -0.067 0.000 1.083 39 L CA 2.268 57.032 54.840 -0.127 0.000 0.752 39 L CB 0.079 42.064 42.059 -0.122 0.000 0.899 39 L HN -0.280 7.875 8.230 -0.125 0.000 0.433 40 Q N -5.688 114.084 119.800 -0.046 0.000 2.246 40 Q HA -0.016 4.308 4.340 -0.026 0.000 0.202 40 Q C 0.463 176.458 176.000 -0.008 0.000 0.883 40 Q CA -1.458 54.329 55.803 -0.027 0.000 0.952 40 Q CB -0.407 28.314 28.738 -0.030 0.000 1.078 40 Q HN -0.523 7.696 8.270 -0.051 0.021 0.493 41 L N 2.926 124.153 121.223 0.008 0.000 2.559 41 L HA -0.239 4.111 4.340 0.018 0.000 0.282 41 L C -0.639 176.254 176.870 0.037 0.000 1.232 41 L CA 1.301 56.162 54.840 0.036 0.000 0.885 41 L CB 0.224 42.345 42.059 0.103 0.000 1.131 41 L HN -0.737 7.318 8.230 0.001 0.175 0.498 42 D N 1.642 122.062 120.400 0.032 0.000 2.614 42 D HA 0.126 4.787 4.640 0.036 0.000 0.264 42 D C 1.065 177.389 176.300 0.040 0.000 1.092 42 D CA -1.490 52.529 54.000 0.032 0.000 1.071 42 D CB 3.023 43.834 40.800 0.019 0.000 1.443 42 D HN -0.308 8.077 8.370 0.026 0.000 0.528 43 G N -2.452 106.371 108.800 0.039 0.000 2.440 43 G HA2 -0.351 3.643 3.960 0.057 0.000 0.218 43 G HA3 -0.351 3.634 3.960 0.042 0.000 0.218 43 G C 1.605 176.533 174.900 0.047 0.000 1.154 43 G CA 2.133 47.261 45.100 0.046 0.000 0.767 43 G HN 0.420 8.730 8.290 0.033 0.000 0.552 44 N N 0.841 119.561 118.700 0.033 0.000 2.104 44 N HA -0.309 4.449 4.740 0.030 0.000 0.190 44 N C 2.321 177.848 175.510 0.027 0.000 1.024 44 N CA 3.428 56.494 53.050 0.027 0.000 0.853 44 N CB -0.033 38.463 38.487 0.016 0.000 1.008 44 N HN -0.104 8.617 8.380 0.027 -0.325 0.424 45 K N -0.072 120.341 120.400 0.021 0.000 2.025 45 K HA -0.298 4.017 4.320 -0.008 0.000 0.207 45 K C 2.034 178.659 176.600 0.042 0.000 1.049 45 K CA 2.999 59.290 56.287 0.006 0.000 0.933 45 K CB -0.017 32.472 32.500 -0.018 0.000 0.714 45 K HN -0.854 7.605 8.250 0.020 -0.196 0.438 46 L N -2.062 119.212 121.223 0.085 0.000 2.127 46 L HA -0.373 4.113 4.340 0.244 0.000 0.211 46 L C 2.150 179.148 176.870 0.213 0.000 1.089 46 L CA 2.865 57.811 54.840 0.176 0.000 0.757 46 L CB -0.516 41.620 42.059 0.129 0.000 0.899 46 L HN -0.083 8.127 8.230 0.068 0.061 0.434 47 K N -2.736 117.739 120.400 0.124 0.000 2.167 47 K HA -0.231 4.161 4.320 0.119 0.000 0.203 47 K C 2.338 178.983 176.600 0.075 0.000 1.052 47 K CA 2.778 59.123 56.287 0.098 0.000 0.956 47 K CB -0.298 32.241 32.500 0.064 0.000 0.735 47 K HN 0.471 8.654 8.250 0.093 0.123 0.451 48 A N 0.021 122.877 122.820 0.059 0.000 2.235 48 A HA -0.077 4.260 4.320 0.027 0.000 0.208 48 A C 0.692 178.298 177.584 0.036 0.000 1.172 48 A CA 2.142 54.198 52.037 0.032 0.000 0.786 48 A CB -0.733 18.271 19.000 0.008 0.000 0.804 48 A HN -0.556 7.484 8.150 0.059 0.145 0.479 49 L N -4.936 116.339 121.223 0.088 0.000 2.554 49 L HA 0.063 4.441 4.340 0.064 0.000 0.226 49 L C 0.986 177.887 176.870 0.050 0.000 1.137 49 L CA -0.265 54.642 54.840 0.112 0.000 0.863 49 L CB -0.572 41.686 42.059 0.333 0.000 0.985 49 L HN -0.566 7.560 8.230 0.127 0.180 0.451 50 G N -1.746 107.080 108.800 0.043 0.000 2.189 50 G HA2 -0.351 3.672 3.960 0.016 0.000 0.267 50 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.267 50 G C -0.089 174.793 174.900 -0.030 0.000 0.975 50 G CA 1.413 46.516 45.100 0.006 0.000 0.644 50 G HN -0.080 8.051 8.290 0.065 0.198 0.537 51 M N -0.035 119.525 119.600 -0.066 0.000 2.276 51 M HA -0.058 4.323 4.480 -0.164 0.000 0.262 51 M C -0.200 176.088 176.300 -0.020 0.000 1.098 51 M CA 0.761 55.955 55.300 -0.177 0.000 1.167 51 M CB 1.092 33.284 32.600 -0.680 0.000 1.337 51 M HN -0.258 7.925 8.290 -0.009 0.102 0.446 52 T N -3.271 111.354 114.554 0.119 0.000 4.040 52 T HA -0.432 4.027 4.350 0.181 0.000 0.341 52 T C -0.267 174.509 174.700 0.126 0.000 0.758 52 T CA 1.338 63.520 62.100 0.136 0.000 1.893 52 T CB -2.496 66.415 68.868 0.073 0.000 1.886 52 T HN -0.470 7.889 8.240 0.199 0.000 0.833 53 S N 0.692 116.500 115.700 0.180 0.000 2.510 53 S HA -0.028 4.488 4.470 0.077 0.000 0.279 53 S C 1.198 175.873 174.600 0.125 0.000 1.284 53 S CA -0.229 58.053 58.200 0.136 0.000 1.059 53 S CB 1.105 64.401 63.200 0.160 0.000 0.901 53 S HN -0.558 7.899 8.310 0.288 0.025 0.491 54 S N 8.250 123.996 115.700 0.076 0.000 2.359 54 S HA -0.405 4.100 4.470 0.057 0.000 0.223 54 S C 1.849 176.480 174.600 0.051 0.000 1.039 54 S CA 3.805 62.039 58.200 0.056 0.000 1.042 54 S CB -0.138 63.084 63.200 0.038 0.000 0.915 54 S HN 0.635 8.981 8.310 0.061 0.000 0.439 55 Q N 0.635 120.463 119.800 0.047 0.000 2.014 55 Q HA -0.318 4.036 4.340 0.023 0.000 0.207 55 Q C 1.946 177.965 176.000 0.030 0.000 0.993 55 Q CA 3.318 59.141 55.803 0.033 0.000 0.850 55 Q CB -0.218 28.537 28.738 0.029 0.000 0.916 55 Q HN 0.449 8.747 8.270 0.048 0.000 0.417 56 D N -1.046 119.388 120.400 0.056 0.000 2.117 56 D HA -0.297 4.323 4.640 -0.032 0.000 0.197 56 D C 2.445 178.739 176.300 -0.010 0.000 0.987 56 D CA 3.731 57.743 54.000 0.020 0.000 0.829 56 D CB -0.499 40.389 40.800 0.147 0.000 0.961 56 D HN -0.069 8.356 8.370 0.093 0.000 0.460 57 R N -2.434 118.093 120.500 0.045 0.000 2.170 57 R HA -0.296 4.065 4.340 0.035 0.000 0.242 57 R C 0.758 177.075 176.300 0.028 0.000 1.145 57 R CA 2.325 58.450 56.100 0.042 0.000 0.984 57 R CB -0.669 29.669 30.300 0.063 0.000 0.869 57 R HN 0.321 8.641 8.270 0.083 0.000 0.455 58 A N -4.159 118.674 122.820 0.022 0.000 1.993 58 A HA 0.169 4.505 4.320 0.025 0.000 0.207 58 A C 1.607 179.201 177.584 0.016 0.000 1.224 58 A CA 1.292 53.342 52.037 0.021 0.000 0.749 58 A CB 1.170 20.182 19.000 0.020 0.000 0.884 58 A HN -0.523 7.490 8.150 0.023 0.151 0.467 59 L N -0.627 120.596 121.223 -0.000 0.000 2.007 59 L HA -0.159 4.183 4.340 0.003 0.000 0.205 59 L C 1.534 178.398 176.870 -0.009 0.000 1.073 59 L CA 2.940 57.773 54.840 -0.011 0.000 0.744 59 L CB 0.033 42.071 42.059 -0.036 0.000 0.898 59 L HN 0.050 8.097 8.230 -0.002 0.182 0.435 60 V N -0.589 119.295 119.914 -0.050 0.000 2.568 60 V HA -0.502 3.596 4.120 -0.037 0.000 0.253 60 V C 1.059 177.234 176.094 0.135 0.000 1.072 60 V CA 3.720 66.011 62.300 -0.015 0.000 1.084 60 V CB -0.288 31.446 31.823 -0.149 0.000 0.676 60 V HN -0.003 8.033 8.190 -0.081 0.105 0.469 61 K N -1.816 118.630 120.400 0.076 0.000 2.217 61 K HA -0.249 4.132 4.320 0.101 0.000 0.202 61 K C 1.659 178.310 176.600 0.086 0.000 1.051 61 K CA 2.280 58.616 56.287 0.082 0.000 0.952 61 K CB -0.483 32.047 32.500 0.050 0.000 0.736 61 K HN -0.090 8.096 8.250 0.034 0.084 0.453 62 K N -1.565 118.884 120.400 0.081 0.000 2.098 62 K HA -0.186 4.171 4.320 0.062 0.000 0.203 62 K C 2.103 178.771 176.600 0.113 0.000 1.051 62 K CA 2.838 59.170 56.287 0.076 0.000 0.957 62 K CB 0.089 32.621 32.500 0.054 0.000 0.738 62 K HN -0.424 7.704 8.250 0.071 0.165 0.447 63 K N -0.435 120.068 120.400 0.172 0.000 2.057 63 K HA -0.209 4.242 4.320 0.218 0.000 0.206 63 K C 2.929 179.718 176.600 0.315 0.000 1.050 63 K CA 2.605 59.061 56.287 0.283 0.000 0.935 63 K CB -0.207 32.517 32.500 0.373 0.000 0.715 63 K HN -0.557 7.703 8.250 0.151 0.080 0.439 64 L N -4.254 117.160 121.223 0.318 0.000 2.141 64 L HA -0.186 4.087 4.340 -0.112 0.000 0.209 64 L C 1.037 177.902 176.870 -0.009 0.000 1.094 64 L CA 3.206 58.101 54.840 0.092 0.000 0.763 64 L CB -0.424 41.721 42.059 0.142 0.000 0.908 64 L HN 0.162 8.491 8.230 0.343 0.107 0.437 65 K N -5.405 115.017 120.400 0.038 0.000 2.305 65 K HA -0.139 4.170 4.320 -0.018 0.000 0.199 65 K C 0.366 176.967 176.600 0.001 0.000 1.047 65 K CA 1.590 57.882 56.287 0.007 0.000 0.976 65 K CB -0.058 32.454 32.500 0.019 0.000 0.765 65 K HN -0.274 7.996 8.250 0.082 0.029 0.474 66 E N -2.815 117.401 120.200 0.026 0.000 2.476 66 E HA 0.123 4.478 4.350 0.010 0.000 0.196 66 E C 1.048 177.655 176.600 0.012 0.000 1.029 66 E CA -0.254 56.162 56.400 0.025 0.000 0.896 66 E CB -0.396 29.334 29.700 0.051 0.000 1.012 66 E HN -0.640 7.621 8.360 0.058 0.135 0.475 67 M N 0.257 119.835 119.600 -0.036 0.000 2.337 67 M HA -0.376 4.076 4.480 -0.047 0.000 0.261 67 M C 1.422 177.658 176.300 -0.106 0.000 1.067 67 M CA 2.312 57.545 55.300 -0.113 0.000 1.074 67 M CB -0.903 31.512 32.600 -0.308 0.000 1.395 67 M HN -0.719 7.351 8.290 -0.042 0.195 0.431 68 K N -1.774 118.577 120.400 -0.083 0.000 2.209 68 K HA -0.237 4.020 4.320 -0.105 0.000 0.204 68 K C 1.274 177.854 176.600 -0.032 0.000 1.048 68 K CA 2.414 58.658 56.287 -0.071 0.000 0.940 68 K CB -0.476 31.991 32.500 -0.055 0.000 0.729 68 K HN -0.039 8.110 8.250 -0.071 0.058 0.451 69 M N -6.339 113.259 119.600 -0.003 0.000 2.567 69 M HA 0.254 4.749 4.480 0.024 0.000 0.261 69 M C 1.098 177.430 176.300 0.053 0.000 1.180 69 M CA 2.451 57.766 55.300 0.025 0.000 1.143 69 M CB 2.062 34.679 32.600 0.029 0.000 1.319 69 M HN -0.161 7.995 8.290 -0.002 0.133 0.490 70 S N 2.163 117.899 115.700 0.061 0.000 2.436 70 S HA -0.140 4.399 4.470 0.116 0.000 0.228 70 S C 2.113 176.804 174.600 0.151 0.000 1.014 70 S CA 3.482 61.752 58.200 0.117 0.000 0.950 70 S CB 0.653 63.950 63.200 0.162 0.000 0.784 70 S HN -0.269 7.976 8.310 0.038 0.087 0.504 71 L N -2.487 118.789 121.223 0.090 0.000 2.127 71 L HA -0.186 4.319 4.340 0.275 0.000 0.211 71 L C 0.308 177.316 176.870 0.231 0.000 1.089 71 L CA 2.938 57.854 54.840 0.128 0.000 0.757 71 L CB -0.532 41.441 42.059 -0.144 0.000 0.899 71 L HN 0.165 8.295 8.230 0.013 0.108 0.434 72 E N -2.269 118.046 120.200 0.191 0.000 2.042 72 E HA -0.174 4.452 4.350 0.461 0.000 0.189 72 E C 1.301 177.999 176.600 0.164 0.000 0.974 72 E CA 1.548 58.107 56.400 0.266 0.000 0.806 72 E CB 0.491 30.328 29.700 0.229 0.000 0.769 72 E HN -0.577 7.828 8.360 0.122 0.029 0.451 73 K N -3.126 117.350 120.400 0.127 0.000 2.305 73 K HA -0.088 4.273 4.320 0.067 0.000 0.199 73 K C 0.072 176.731 176.600 0.098 0.000 1.047 73 K CA 0.007 56.348 56.287 0.089 0.000 0.976 73 K CB 0.673 33.217 32.500 0.073 0.000 0.765 73 K HN -0.714 7.612 8.250 0.127 0.000 0.474 74 A N 0.000 122.906 122.820 0.143 0.000 0.000 74 A HA 0.000 4.520 4.320 0.219 -0.068 0.000 74 A CA 0.000 52.131 52.037 0.157 0.000 0.000 74 A CB 0.000 19.080 19.000 0.133 0.000 0.000 74 A HN 0.000 8.122 8.150 0.170 0.129 0.000