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 2l5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSYETDH QDYCEVCQQG GEIILCDTCP RAYHMVCLDP DMEKAPEGKW DATA SEQUENCE SCPHCEKEGI Q 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 3.951 3.960 -0.016 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 P HA 0.189 4.747 4.420 0.230 0.000 0.279 2 P C -0.925 176.489 177.300 0.190 0.000 1.239 2 P CA -1.049 62.166 63.100 0.193 0.000 0.789 2 P CB 1.340 33.168 31.700 0.213 0.000 0.933 3 L N 1.318 122.755 121.223 0.356 0.000 2.446 3 L HA -0.039 4.357 4.340 0.094 0.000 0.219 3 L C 1.339 178.332 176.870 0.205 0.000 1.116 3 L CA 0.258 55.241 54.840 0.239 0.000 0.844 3 L CB 0.115 42.333 42.059 0.264 0.000 0.970 3 L HN 0.249 8.858 8.230 0.632 0.000 0.457 4 G N -1.440 107.474 108.800 0.190 0.000 2.222 4 G HA2 -0.153 3.786 3.960 -0.036 0.000 0.218 4 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 4 G C -1.076 173.626 174.900 -0.330 0.000 1.450 4 G CA -0.289 44.790 45.100 -0.035 0.000 1.361 4 G HN -0.101 8.382 8.290 0.396 0.045 0.474 5 S N 6.217 121.777 115.700 -0.235 0.000 2.448 5 S HA 0.361 4.504 4.470 -0.545 0.000 0.320 5 S C -1.052 173.437 174.600 -0.186 0.000 1.071 5 S CA -0.294 57.711 58.200 -0.325 0.000 1.113 5 S CB 0.692 63.811 63.200 -0.135 0.000 0.972 5 S HN 0.189 8.457 8.310 -0.070 0.000 0.465 6 Y N 1.252 121.591 120.300 0.065 0.000 2.570 6 Y HA 0.297 4.911 4.550 0.107 0.000 0.345 6 Y C -0.735 175.172 175.900 0.012 0.000 1.014 6 Y CA -2.259 55.892 58.100 0.085 0.000 1.063 6 Y CB 1.167 39.742 38.460 0.191 0.000 1.272 6 Y HN 0.025 7.702 8.280 -1.005 0.000 0.477 7 E N 1.511 121.821 120.200 0.183 0.000 1.999 7 E HA -0.260 4.117 4.350 0.045 0.000 0.194 7 E C -0.152 176.469 176.600 0.036 0.000 0.995 7 E CA 1.816 58.263 56.400 0.077 0.000 0.825 7 E CB 0.570 30.309 29.700 0.065 0.000 0.777 7 E HN 0.536 8.916 8.360 0.229 0.118 0.459 8 T N 0.014 114.566 114.554 -0.003 0.000 2.909 8 T HA 0.035 4.351 4.350 -0.058 0.000 0.289 8 T C -0.661 173.846 174.700 -0.322 0.000 1.005 8 T CA 0.533 62.577 62.100 -0.093 0.000 1.084 8 T CB 1.094 69.929 68.868 -0.055 0.000 0.975 8 T HN -0.353 7.910 8.240 0.038 0.000 0.509 9 D N 6.329 126.584 120.400 -0.242 0.000 2.372 9 D HA -0.066 4.321 4.640 -0.420 0.000 0.243 9 D C -1.245 174.846 176.300 -0.348 0.000 1.121 9 D CA 0.470 54.282 54.000 -0.314 0.000 0.898 9 D CB 1.325 42.069 40.800 -0.093 0.000 1.202 9 D HN 0.219 8.514 8.370 -0.125 0.000 0.428 10 H N -0.202 118.817 119.070 -0.084 0.000 2.990 10 H HA 0.154 4.657 4.556 -0.088 0.000 0.336 10 H C -1.077 174.179 175.328 -0.119 0.000 1.306 10 H CA -1.556 54.417 56.048 -0.125 0.000 1.118 10 H CB 0.843 30.487 29.762 -0.196 0.000 1.856 10 H HN -0.240 7.885 8.280 -0.259 0.000 0.538 11 Q N -0.916 118.916 119.800 0.054 0.000 2.524 11 Q HA -0.233 4.175 4.340 0.113 0.000 0.246 11 Q C -1.222 174.760 176.000 -0.030 0.000 1.063 11 Q CA 0.101 55.931 55.803 0.044 0.000 0.945 11 Q CB 0.493 29.234 28.738 0.005 0.000 1.292 11 Q HN 0.438 8.720 8.270 0.019 0.000 0.518 12 D N -1.232 119.207 120.400 0.066 0.000 2.643 12 D HA 0.139 4.720 4.640 -0.098 0.000 0.244 12 D C -1.772 174.561 176.300 0.055 0.000 1.257 12 D CA -0.893 53.109 54.000 0.003 0.000 0.831 12 D CB 0.506 41.325 40.800 0.032 0.000 1.043 12 D HN 0.257 8.739 8.370 0.186 0.000 0.488 13 Y N -6.121 114.099 120.300 -0.134 0.000 2.562 13 Y HA 0.399 4.932 4.550 -0.138 -0.065 0.345 13 Y C -1.961 173.838 175.900 -0.168 0.000 1.045 13 Y CA -2.934 55.089 58.100 -0.128 0.000 1.028 13 Y CB 2.193 40.613 38.460 -0.065 0.000 1.297 13 Y HN -0.826 7.304 8.280 -0.115 0.081 0.463 14 C N 4.326 123.477 119.300 -0.248 0.000 2.629 14 C HA 0.077 4.464 4.460 -0.350 -0.137 0.410 14 C C 1.147 175.986 174.990 -0.251 0.000 1.339 14 C CA -0.932 57.924 59.018 -0.271 0.000 1.810 14 C CB 1.000 28.674 27.740 -0.109 0.000 2.549 14 C HN 0.598 8.638 8.230 -0.058 0.154 0.589 15 E N 7.958 127.968 120.200 -0.315 0.000 2.482 15 E HA -0.225 4.017 4.350 -0.180 0.000 0.196 15 E C 0.066 176.701 176.600 0.058 0.000 1.047 15 E CA 1.922 58.218 56.400 -0.172 0.000 0.869 15 E CB -0.149 29.425 29.700 -0.209 0.000 0.836 15 E HN 0.555 8.710 8.360 -0.341 0.000 0.520 16 V N -1.635 118.352 119.914 0.121 0.000 2.581 16 V HA -0.102 4.093 4.120 0.124 0.000 0.240 16 V C 0.838 177.017 176.094 0.142 0.000 1.054 16 V CA 2.351 64.737 62.300 0.143 0.000 1.076 16 V CB 0.980 32.898 31.823 0.159 0.000 0.748 16 V HN -0.445 7.754 8.190 0.119 0.062 0.474 17 C N -1.326 118.084 119.300 0.183 0.000 2.634 17 C HA 0.112 4.653 4.460 0.134 0.000 0.268 17 C C -0.174 174.928 174.990 0.186 0.000 1.322 17 C CA 0.284 59.412 59.018 0.184 0.000 1.737 17 C CB 0.062 27.954 27.740 0.254 0.000 1.976 17 C HN -0.326 8.028 8.230 0.207 0.000 0.547 18 Q N -3.637 116.301 119.800 0.231 0.000 2.493 18 Q HA -0.427 4.370 4.340 0.537 -0.135 0.278 18 Q C -1.545 174.614 176.000 0.265 0.000 1.216 18 Q CA 1.124 57.112 55.803 0.307 0.000 0.875 18 Q CB -2.551 26.293 28.738 0.177 0.000 1.262 18 Q HN 0.046 8.306 8.270 0.210 0.136 0.468 19 Q N -4.150 115.824 119.800 0.290 0.000 2.391 19 Q HA 0.268 4.712 4.340 0.173 0.000 0.279 19 Q C -0.679 175.439 176.000 0.196 0.000 1.028 19 Q CA -1.257 54.680 55.803 0.224 0.000 0.836 19 Q CB 3.467 32.321 28.738 0.194 0.000 1.414 19 Q HN -0.593 7.834 8.270 0.290 0.016 0.397 20 G N 0.534 109.422 108.800 0.146 0.000 3.086 20 G HA2 0.511 4.448 3.960 -0.052 0.000 0.159 20 G HA3 0.511 4.624 3.960 0.062 -0.116 0.159 20 G C -1.079 173.880 174.900 0.099 0.000 1.654 20 G CA -1.063 44.070 45.100 0.055 0.000 1.078 20 G HN 0.314 8.684 8.290 0.134 0.000 0.558 21 G N 0.289 109.128 108.800 0.064 0.000 2.603 21 G HA2 -0.434 3.562 3.960 0.060 0.000 0.245 21 G HA3 -0.434 3.618 3.960 0.153 0.000 0.245 21 G C 0.560 175.495 174.900 0.058 0.000 1.195 21 G CA 0.224 45.377 45.100 0.089 0.000 0.953 21 G HN 0.099 8.409 8.290 0.035 0.000 0.566 22 E N 4.918 125.192 120.200 0.124 0.000 2.515 22 E HA 0.229 4.586 4.350 0.011 0.000 0.315 22 E C -0.482 176.168 176.600 0.083 0.000 1.523 22 E CA -1.484 54.963 56.400 0.079 0.000 1.704 22 E CB -1.515 28.227 29.700 0.071 0.000 1.395 22 E HN 0.273 8.742 8.360 0.181 0.000 0.490 23 I N -5.070 115.434 120.570 -0.109 0.000 2.797 23 I HA 0.026 4.029 4.170 -0.277 0.000 0.310 23 I C -0.537 175.423 176.117 -0.261 0.000 0.990 23 I CA -0.983 60.148 61.300 -0.283 0.000 1.228 23 I CB 1.466 39.204 38.000 -0.436 0.000 1.406 23 I HN -0.481 7.581 8.210 -0.107 0.083 0.534 24 I N 0.198 120.587 120.570 -0.302 0.000 2.404 24 I HA 0.276 4.150 4.170 -0.495 0.000 0.293 24 I C -1.070 174.824 176.117 -0.372 0.000 0.992 24 I CA -1.354 59.634 61.300 -0.519 0.000 1.149 24 I CB 1.828 39.162 38.000 -1.110 0.000 1.315 24 I HN 0.751 8.703 8.210 -0.199 0.138 0.446 25 L N 4.797 125.802 121.223 -0.363 0.000 2.280 25 L HA 0.401 4.566 4.340 -0.533 -0.145 0.287 25 L C 0.093 177.014 176.870 0.085 0.000 1.023 25 L CA -1.649 52.927 54.840 -0.439 0.000 0.819 25 L CB 0.714 42.219 42.059 -0.923 0.000 1.212 25 L HN -0.018 7.995 8.230 -0.362 0.000 0.420 26 C N 6.353 125.819 119.300 0.277 0.000 2.563 26 C HA -0.172 4.788 4.460 0.581 -0.151 0.411 26 C C 1.695 176.881 174.990 0.327 0.000 1.386 26 C CA 0.140 59.374 59.018 0.360 0.000 1.703 26 C CB 1.086 28.900 27.740 0.124 0.000 2.596 26 C HN 0.413 8.700 8.230 0.094 0.000 0.605 27 D N 6.241 126.834 120.400 0.322 0.000 2.348 27 D HA -0.212 4.692 4.640 0.439 0.000 0.216 27 D C 0.337 176.769 176.300 0.219 0.000 0.970 27 D CA 2.819 57.007 54.000 0.314 0.000 0.889 27 D CB -0.088 40.861 40.800 0.249 0.000 0.912 27 D HN 0.518 8.956 8.370 0.283 0.101 0.524 28 T N -4.202 110.444 114.554 0.153 0.000 3.125 28 T HA 0.182 4.586 4.350 0.091 0.000 0.252 28 T C 0.069 174.820 174.700 0.085 0.000 0.981 28 T CA 0.819 62.975 62.100 0.093 0.000 1.069 28 T CB 1.506 70.401 68.868 0.044 0.000 1.091 28 T HN -0.466 7.787 8.240 0.144 0.073 0.460 29 C N 3.611 122.963 119.300 0.085 0.000 2.443 29 C HA 0.261 4.739 4.460 0.029 0.000 0.369 29 C C -1.105 173.956 174.990 0.119 0.000 1.241 29 C CA -1.355 57.694 59.018 0.053 0.000 2.413 29 C CB -0.474 27.268 27.740 0.003 0.000 2.451 29 C HN -0.614 7.666 8.230 0.084 0.000 0.595 30 P HA -0.004 4.538 4.420 0.202 0.000 0.258 30 P C -1.275 175.986 177.300 -0.066 0.000 1.403 30 P CA 0.145 63.286 63.100 0.068 0.000 0.826 30 P CB 0.065 31.763 31.700 -0.002 0.000 1.414 31 R N -1.845 118.547 120.500 -0.180 0.000 2.528 31 R HA 0.407 4.620 4.340 -0.469 -0.154 0.271 31 R C -1.180 174.717 176.300 -0.672 0.000 1.056 31 R CA -0.303 55.513 56.100 -0.474 0.000 1.117 31 R CB 2.381 32.373 30.300 -0.514 0.000 1.085 31 R HN -0.495 7.582 8.270 -0.082 0.144 0.530 32 A N 0.289 122.551 122.820 -0.929 0.000 2.485 32 A HA 0.782 4.926 4.320 -0.644 -0.210 0.285 32 A C -2.479 174.686 177.584 -0.699 0.000 1.045 32 A CA -0.509 51.071 52.037 -0.762 0.000 0.792 32 A CB 3.002 21.640 19.000 -0.603 0.000 1.307 32 A HN 0.633 8.493 8.150 -1.058 -0.344 0.406 33 Y N -1.092 119.057 120.300 -0.251 0.000 2.641 33 Y HA 0.443 4.784 4.550 -0.350 0.000 0.333 33 Y C -1.458 174.312 175.900 -0.217 0.000 1.174 33 Y CA -3.691 54.270 58.100 -0.232 0.000 1.057 33 Y CB 1.545 39.961 38.460 -0.074 0.000 1.322 33 Y HN 0.260 8.470 8.280 -0.117 0.000 0.457 34 H N -0.450 118.695 119.070 0.126 0.000 2.660 34 H HA 0.100 4.641 4.556 -0.024 0.000 0.374 34 H C 0.838 176.168 175.328 0.002 0.000 1.291 34 H CA 1.085 57.145 56.048 0.021 0.000 1.437 34 H CB 0.856 30.621 29.762 0.005 0.000 1.509 34 H HN -0.104 8.201 8.280 0.042 0.000 0.614 35 M N 1.308 120.969 119.600 0.101 0.000 2.175 35 M HA -0.271 4.248 4.480 0.064 0.000 0.264 35 M C 1.437 177.761 176.300 0.040 0.000 1.063 35 M CA 4.527 59.856 55.300 0.048 0.000 1.119 35 M CB 0.150 32.757 32.600 0.012 0.000 1.377 35 M HN 0.758 9.110 8.290 0.103 0.000 0.415 36 V N -5.386 114.553 119.914 0.042 0.000 2.548 36 V HA -0.332 3.790 4.120 0.004 0.000 0.249 36 V C 0.480 176.578 176.094 0.006 0.000 1.055 36 V CA 2.722 65.028 62.300 0.010 0.000 1.065 36 V CB -0.498 31.314 31.823 -0.019 0.000 0.681 36 V HN -0.092 8.115 8.190 0.069 0.025 0.462 37 C N -3.830 115.488 119.300 0.031 0.000 2.468 37 C HA -0.119 4.350 4.460 0.014 0.000 0.277 37 C C 1.269 176.221 174.990 -0.065 0.000 1.400 37 C CA 0.698 59.726 59.018 0.017 0.000 1.770 37 C CB -1.531 26.268 27.740 0.098 0.000 1.905 37 C HN -0.255 8.007 8.230 0.081 0.017 0.519 38 L N -0.933 120.222 121.223 -0.113 0.000 2.049 38 L HA -0.080 4.085 4.340 -0.292 0.000 0.203 38 L C 0.336 177.152 176.870 -0.090 0.000 1.074 38 L CA 1.938 56.664 54.840 -0.190 0.000 0.749 38 L CB 0.770 42.721 42.059 -0.179 0.000 0.907 38 L HN -0.567 7.500 8.230 -0.060 0.127 0.439 39 D N -5.416 114.961 120.400 -0.038 0.000 2.521 39 D HA 0.271 4.895 4.640 -0.028 0.000 0.195 39 D C -1.668 174.630 176.300 -0.002 0.000 1.286 39 D CA -1.464 52.524 54.000 -0.020 0.000 0.854 39 D CB 1.578 42.368 40.800 -0.017 0.000 1.723 39 D HN -0.210 8.147 8.370 -0.022 0.000 0.550 40 P HA -0.100 4.319 4.420 -0.001 0.000 0.222 40 P C -0.476 176.825 177.300 0.003 0.000 1.147 40 P CA 1.421 64.519 63.100 -0.002 0.000 0.790 40 P CB 0.513 32.209 31.700 -0.007 0.000 0.780 41 D N -3.164 117.238 120.400 0.003 0.000 2.277 41 D HA -0.055 4.588 4.640 0.005 0.000 0.208 41 D C 0.014 176.324 176.300 0.017 0.000 0.962 41 D CA 0.521 54.525 54.000 0.006 0.000 0.865 41 D CB 0.638 41.438 40.800 0.000 0.000 0.939 41 D HN -0.144 8.530 8.370 -0.002 -0.305 0.510 42 M N 0.123 119.740 119.600 0.027 0.000 2.266 42 M HA -0.162 4.350 4.480 0.053 0.000 0.340 42 M C -0.452 175.881 176.300 0.055 0.000 1.486 42 M CA 1.005 56.338 55.300 0.055 0.000 1.209 42 M CB 0.070 32.722 32.600 0.087 0.000 1.714 42 M HN -0.657 7.473 8.290 0.021 0.173 0.459 43 E N 2.536 122.767 120.200 0.051 0.000 2.465 43 E HA 0.025 4.393 4.350 0.031 0.000 0.209 43 E C 0.460 177.090 176.600 0.050 0.000 0.951 43 E CA -0.405 56.019 56.400 0.039 0.000 0.997 43 E CB 0.362 30.078 29.700 0.026 0.000 1.025 43 E HN -0.011 8.379 8.360 0.050 0.000 0.500 44 K N 1.912 122.357 120.400 0.074 0.000 2.395 44 K HA -0.108 4.250 4.320 0.064 0.000 0.283 44 K C -0.618 176.047 176.600 0.108 0.000 1.068 44 K CA -0.186 56.155 56.287 0.089 0.000 1.039 44 K CB -0.501 32.062 32.500 0.105 0.000 0.924 44 K HN -0.199 8.098 8.250 0.078 0.000 0.468 45 A N 6.285 129.143 122.820 0.063 0.000 2.498 45 A HA 0.076 4.387 4.320 -0.015 0.000 0.239 45 A C -1.590 176.023 177.584 0.048 0.000 1.068 45 A CA -1.651 50.399 52.037 0.022 0.000 0.766 45 A CB 0.110 19.113 19.000 0.005 0.000 1.003 45 A HN 0.028 8.209 8.150 0.051 0.000 0.497 46 P HA -0.030 4.524 4.420 0.223 0.000 0.271 46 P C -1.462 175.858 177.300 0.033 0.000 1.380 46 P CA -0.052 63.005 63.100 -0.072 0.000 0.992 46 P CB -0.454 30.891 31.700 -0.592 0.000 1.230 47 E N 4.698 124.968 120.200 0.118 0.000 2.101 47 E HA 0.142 4.527 4.350 0.058 0.000 0.260 47 E C 0.468 177.135 176.600 0.112 0.000 0.897 47 E CA -0.990 55.463 56.400 0.088 0.000 0.744 47 E CB 0.282 30.024 29.700 0.070 0.000 1.140 47 E HN -0.228 8.240 8.360 0.180 0.000 0.419 48 G N 6.188 115.052 108.800 0.106 0.000 2.889 48 G HA2 -0.521 3.494 3.960 0.091 0.000 0.308 48 G HA3 -0.521 3.491 3.960 0.086 0.000 0.308 48 G C -0.776 174.221 174.900 0.161 0.000 1.248 48 G CA 0.685 45.849 45.100 0.108 0.000 0.982 48 G HN 0.268 8.611 8.290 0.089 0.000 0.571 49 K N 6.006 126.494 120.400 0.147 0.000 2.262 49 K HA 0.015 4.440 4.320 0.176 0.000 0.288 49 K C -1.090 175.647 176.600 0.229 0.000 1.090 49 K CA -0.354 56.029 56.287 0.161 0.000 0.918 49 K CB -0.027 32.531 32.500 0.095 0.000 1.139 49 K HN -0.138 8.180 8.250 0.114 0.000 0.462 50 W N 8.198 129.539 121.300 0.069 0.000 2.424 50 W HA 0.193 4.883 4.660 0.050 0.000 0.318 50 W C -2.673 173.887 176.519 0.068 0.000 1.016 50 W CA -0.823 56.559 57.345 0.061 0.000 1.268 50 W CB 2.217 31.712 29.460 0.059 0.000 1.297 50 W HN -0.065 8.345 8.180 0.383 0.000 0.428 51 S N 8.885 124.325 115.700 -0.433 0.000 2.480 51 S HA 0.273 4.581 4.470 -0.270 0.000 0.286 51 S C -0.211 173.800 174.600 -0.982 0.000 1.180 51 S CA -1.269 56.645 58.200 -0.477 0.000 1.075 51 S CB 1.361 64.422 63.200 -0.233 0.000 0.996 51 S HN 0.059 8.136 8.310 -0.388 0.000 0.487 52 C N 3.742 122.560 119.300 -0.802 0.000 2.746 52 C HA 0.002 3.717 4.460 -1.241 0.000 0.403 52 C C -0.215 174.556 174.990 -0.366 0.000 1.270 52 C CA -1.400 57.228 59.018 -0.651 0.000 1.978 52 C CB -1.439 26.296 27.740 -0.009 0.000 2.724 52 C HN -0.038 7.927 8.230 -0.442 0.000 0.678 53 P HA -0.167 4.150 4.420 -0.171 0.000 0.230 53 P C -0.068 177.182 177.300 -0.083 0.000 1.158 53 P CA 1.756 64.768 63.100 -0.148 0.000 0.769 53 P CB -0.226 31.402 31.700 -0.121 0.000 0.807 54 H N -3.092 115.940 119.070 -0.063 0.000 2.470 54 H HA -0.105 4.438 4.556 -0.022 0.000 0.289 54 H C 0.772 176.080 175.328 -0.034 0.000 1.033 54 H CA 2.707 58.745 56.048 -0.016 0.000 1.331 54 H CB 0.090 29.888 29.762 0.060 0.000 1.414 54 H HN 0.039 8.327 8.280 0.119 0.063 0.545 55 C N -1.384 117.958 119.300 0.070 0.000 2.376 55 C HA -0.376 4.107 4.460 0.038 0.000 0.275 55 C C 2.177 177.165 174.990 -0.003 0.000 1.200 55 C CA 4.361 63.385 59.018 0.011 0.000 1.756 55 C CB -1.279 26.422 27.740 -0.066 0.000 2.050 55 C HN -0.299 7.811 8.230 0.030 0.138 0.460 56 E N -1.590 118.587 120.200 -0.039 0.000 2.268 56 E HA -0.273 4.055 4.350 -0.036 0.000 0.195 56 E C 1.892 178.473 176.600 -0.032 0.000 0.995 56 E CA 2.786 59.161 56.400 -0.043 0.000 0.836 56 E CB -0.722 28.941 29.700 -0.062 0.000 0.763 56 E HN 0.443 8.765 8.360 -0.063 0.000 0.491 57 K N -3.086 117.295 120.400 -0.032 0.000 2.365 57 K HA -0.035 4.257 4.320 -0.045 0.000 0.197 57 K C 0.699 177.315 176.600 0.026 0.000 1.042 57 K CA 0.743 57.009 56.287 -0.035 0.000 0.987 57 K CB -0.169 32.250 32.500 -0.134 0.000 0.779 57 K HN -0.460 7.608 8.250 -0.029 0.164 0.484 58 E N -2.937 117.298 120.200 0.058 0.000 2.489 58 E HA 0.055 4.446 4.350 0.069 0.000 0.193 58 E C 0.336 176.951 176.600 0.025 0.000 1.057 58 E CA -0.658 55.777 56.400 0.059 0.000 0.866 58 E CB -0.228 29.511 29.700 0.066 0.000 0.916 58 E HN -0.552 7.671 8.360 0.057 0.171 0.500 59 G N -0.324 108.482 108.800 0.011 0.000 2.477 59 G HA2 0.114 4.076 3.960 0.003 0.000 0.304 59 G HA3 0.114 4.072 3.960 -0.004 0.000 0.304 59 G C -0.316 174.585 174.900 0.000 0.000 1.175 59 G CA -0.833 44.268 45.100 0.002 0.000 0.907 59 G HN -0.758 7.352 8.290 0.007 0.184 0.509 60 I N -0.092 120.478 120.570 -0.001 0.000 3.184 60 I HA 0.133 4.303 4.170 0.000 0.000 0.311 60 I C -0.302 175.812 176.117 -0.005 0.000 1.243 60 I CA -0.116 61.184 61.300 -0.001 0.000 1.393 60 I CB -1.865 36.135 38.000 -0.000 0.000 1.471 60 I HN 0.319 8.528 8.210 -0.001 0.000 0.540 61 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 61 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 61 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 61 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 61 Q HN 0.000 8.175 8.270 -0.008 0.091 0.481