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 1f5e_1_P DATA FIRST_RESID -1 DATA SEQUENCE GSMADTRRRQ NHSCDPCRKG KRRCDAPENR NEANENGWVS CSNCKRWNKD DATA SEQUENCE CTFNWLSSQR SKNSS 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 3.960 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 0 S N 5.087 120.787 115.700 -0.000 0.000 2.432 0 S HA 0.096 4.508 4.470 0.000 0.058 0.203 0 S C 0.214 174.815 174.600 0.000 0.000 0.987 0 S CA 0.542 58.742 58.200 0.000 0.000 0.908 0 S CB 1.228 64.428 63.200 0.000 0.000 0.883 0 S HN 0.041 8.412 8.310 -0.000 -0.061 0.577 1 M N -3.921 115.679 119.600 0.000 0.000 3.401 1 M HA 0.244 4.724 4.480 0.001 0.000 0.488 1 M C -0.596 175.704 176.300 0.000 0.000 1.561 1 M CA -0.085 55.215 55.300 0.001 0.000 0.745 1 M CB 0.978 33.579 32.600 0.001 0.000 1.531 1 M HN -0.445 7.896 8.290 0.000 -0.050 0.548 2 A N 0.853 123.673 122.820 -0.001 0.000 1.850 2 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 2 A C 0.488 178.071 177.584 -0.002 0.000 1.208 2 A CA 2.609 54.645 52.037 -0.001 0.000 0.609 2 A CB -0.009 18.991 19.000 -0.001 0.000 0.860 2 A HN -0.121 7.984 8.150 -0.001 0.045 0.448 3 D N -2.594 117.804 120.400 -0.002 0.000 3.168 3 D HA 0.059 4.697 4.640 -0.003 0.000 0.255 3 D C -0.497 175.801 176.300 -0.003 0.000 1.314 3 D CA 0.108 54.106 54.000 -0.003 0.000 0.900 3 D CB -1.214 39.584 40.800 -0.004 0.000 1.072 3 D HN -0.014 8.400 8.370 -0.002 -0.046 0.487 4 T N -0.319 114.234 114.554 -0.002 0.000 3.235 4 T HA -0.033 4.316 4.350 -0.002 0.000 0.251 4 T C -1.215 173.485 174.700 -0.001 0.000 1.060 4 T CA 0.199 62.299 62.100 -0.001 0.000 0.949 4 T CB -0.189 68.679 68.868 0.001 0.000 1.020 4 T HN -0.251 7.828 8.240 -0.001 0.160 0.564 5 R N -1.114 119.384 120.500 -0.003 0.000 2.909 5 R HA 0.274 4.612 4.340 -0.003 0.000 0.262 5 R C -1.468 174.826 176.300 -0.010 0.000 1.095 5 R CA -1.291 54.807 56.100 -0.004 0.000 0.965 5 R CB 1.512 31.813 30.300 0.001 0.000 1.300 5 R HN -0.752 7.423 8.270 -0.004 0.093 0.442 6 R N -0.064 120.428 120.500 -0.014 0.000 1.094 6 R HA -0.166 4.157 4.340 -0.028 0.000 0.425 6 R C -0.758 175.518 176.300 -0.040 0.000 1.354 6 R CA 0.197 56.281 56.100 -0.026 0.000 1.170 6 R CB -0.342 29.945 30.300 -0.022 0.000 3.409 6 R HN 0.345 8.610 8.270 -0.009 0.000 0.505 7 R N 1.489 121.949 120.500 -0.066 0.000 2.979 7 R HA -0.280 3.982 4.340 -0.130 0.000 0.272 7 R C -1.244 175.005 176.300 -0.085 0.000 0.981 7 R CA 1.763 57.808 56.100 -0.091 0.000 0.653 7 R CB -0.769 29.492 30.300 -0.065 0.000 1.397 7 R HN 0.533 8.760 8.270 -0.072 0.000 0.416 8 Q N -0.156 119.584 119.800 -0.100 0.000 2.534 8 Q HA 0.023 4.333 4.340 -0.051 0.000 0.207 8 Q C -0.980 174.981 176.000 -0.065 0.000 0.735 8 Q CA 0.775 56.540 55.803 -0.063 0.000 0.904 8 Q CB 0.891 29.612 28.738 -0.028 0.000 1.294 8 Q HN 0.078 8.272 8.270 -0.127 0.000 0.553 9 N N -5.848 112.817 118.700 -0.057 0.000 1.986 9 N HA 0.063 4.870 4.740 0.111 0.000 0.227 9 N C -1.618 174.049 175.510 0.262 0.000 1.387 9 N CA -0.376 52.718 53.050 0.074 0.000 0.810 9 N CB 2.383 40.919 38.487 0.081 0.000 1.140 9 N HN -0.037 8.302 8.380 -0.068 0.000 0.504 10 H N -1.668 117.468 119.070 0.110 0.000 4.431 10 H HA -0.243 4.336 4.556 0.038 0.000 0.264 10 H C -1.771 173.689 175.328 0.220 0.000 0.586 10 H CA 0.596 56.713 56.048 0.114 0.000 0.723 10 H CB -0.105 29.735 29.762 0.130 0.000 1.080 10 H HN 0.038 8.196 8.280 -0.203 0.000 0.306 11 S N -1.237 114.601 115.700 0.230 0.000 2.621 11 S HA 0.630 5.334 4.470 0.391 0.000 0.302 11 S C -0.259 174.438 174.600 0.161 0.000 1.093 11 S CA -1.343 57.014 58.200 0.262 0.000 1.017 11 S CB 2.478 65.776 63.200 0.164 0.000 1.077 11 S HN -0.085 8.295 8.310 0.116 0.000 0.517 12 C N -0.361 119.194 119.300 0.424 0.000 2.649 12 C HA 0.028 4.709 4.460 0.368 0.000 0.377 12 C C 1.770 176.923 174.990 0.273 0.000 1.321 12 C CA 0.277 59.572 59.018 0.461 0.000 2.368 12 C CB 0.177 28.272 27.740 0.593 0.000 2.597 12 C HN -0.002 8.503 8.230 0.459 0.000 0.678 13 D N 1.835 122.493 120.400 0.430 0.000 2.154 13 D HA -0.341 4.541 4.640 0.403 0.000 0.190 13 D C -0.057 176.441 176.300 0.331 0.000 1.003 13 D CA 5.067 59.413 54.000 0.576 0.000 0.849 13 D CB -1.196 40.388 40.800 1.307 0.000 0.942 13 D HN -0.147 8.570 8.370 0.578 0.000 0.446 14 P HA -0.041 4.471 4.420 0.154 0.000 0.221 14 P C 1.229 178.665 177.300 0.227 0.000 1.150 14 P CA 1.761 64.983 63.100 0.205 0.000 0.800 14 P CB -0.446 31.373 31.700 0.199 0.000 0.787 15 C N -0.688 118.760 119.300 0.246 0.000 2.462 15 C HA -0.209 4.416 4.460 0.276 0.000 0.278 15 C C 2.800 177.894 174.990 0.173 0.000 1.253 15 C CA 3.260 62.418 59.018 0.233 0.000 1.713 15 C CB -1.304 26.575 27.740 0.232 0.000 2.049 15 C HN -0.224 8.013 8.230 0.266 0.153 0.477 16 R N -1.290 119.293 120.500 0.139 0.000 2.127 16 R HA -0.314 4.075 4.340 0.081 0.000 0.238 16 R C 2.265 178.617 176.300 0.087 0.000 1.134 16 R CA 2.858 59.014 56.100 0.093 0.000 0.975 16 R CB -0.514 29.822 30.300 0.061 0.000 0.865 16 R HN 0.034 8.395 8.270 0.151 0.000 0.447 17 K N -1.769 118.692 120.400 0.103 0.000 2.228 17 K HA -0.095 4.258 4.320 0.054 0.000 0.202 17 K C 1.076 177.702 176.600 0.044 0.000 1.051 17 K CA 1.700 58.029 56.287 0.069 0.000 0.960 17 K CB 0.310 32.851 32.500 0.070 0.000 0.743 17 K HN -0.638 7.583 8.250 0.133 0.109 0.458 18 G N -3.437 105.411 108.800 0.079 0.000 3.126 18 G HA2 -0.038 3.902 3.960 -0.032 0.000 0.224 18 G HA3 -0.038 3.971 3.960 0.082 0.000 0.224 18 G C -0.853 174.111 174.900 0.107 0.000 1.142 18 G CA -0.452 44.680 45.100 0.053 0.000 0.759 18 G HN -0.516 7.713 8.290 0.129 0.138 0.550 19 K N -2.554 117.910 120.400 0.106 0.000 3.898 19 K HA -0.499 3.871 4.320 0.084 0.000 0.282 19 K C -1.802 174.879 176.600 0.135 0.000 1.014 19 K CA 0.680 57.026 56.287 0.099 0.000 0.848 19 K CB -1.255 31.286 32.500 0.070 0.000 1.469 19 K HN -0.218 7.904 8.250 0.099 0.187 0.446 20 R N -0.284 120.309 120.500 0.155 0.000 2.584 20 R HA 0.246 4.665 4.340 0.132 0.000 0.276 20 R C -1.877 174.502 176.300 0.131 0.000 1.046 20 R CA -2.783 53.411 56.100 0.157 0.000 0.906 20 R CB 3.218 33.651 30.300 0.223 0.000 1.215 20 R HN -0.183 8.073 8.270 0.152 0.105 0.449 21 R N 1.788 122.348 120.500 0.100 0.000 2.726 21 R HA -0.019 4.379 4.340 0.096 0.000 0.272 21 R C -0.839 175.524 176.300 0.105 0.000 1.097 21 R CA 0.002 56.156 56.100 0.091 0.000 1.198 21 R CB 1.106 31.444 30.300 0.062 0.000 1.114 21 R HN 0.033 8.357 8.270 0.089 0.000 0.550 22 C N -0.920 118.449 119.300 0.115 0.000 3.284 22 C HA 0.274 4.793 4.460 0.098 0.000 0.348 22 C C -1.157 173.889 174.990 0.093 0.000 1.448 22 C CA -1.636 57.456 59.018 0.124 0.000 1.223 22 C CB 2.898 30.750 27.740 0.187 0.000 1.588 22 C HN 0.207 8.504 8.230 0.112 0.000 0.451 23 D N 2.975 123.418 120.400 0.073 0.000 2.144 23 D HA -0.152 4.459 4.640 -0.050 0.000 0.207 23 D C 0.551 176.771 176.300 -0.133 0.000 0.970 23 D CA 1.729 55.704 54.000 -0.042 0.000 0.853 23 D CB 0.214 40.966 40.800 -0.080 0.000 1.007 23 D HN 0.080 8.523 8.370 0.121 0.000 0.469 24 A N 0.970 123.731 122.820 -0.098 0.000 2.522 24 A HA -0.117 3.845 4.320 -0.597 0.000 0.275 24 A C -2.219 175.201 177.584 -0.273 0.000 1.058 24 A CA -0.755 51.093 52.037 -0.315 0.000 0.880 24 A CB -0.450 18.459 19.000 -0.152 0.000 0.946 24 A HN 0.054 8.263 8.150 0.099 0.000 0.526 25 P HA 0.407 5.198 4.420 0.170 -0.269 0.325 25 P C 0.703 177.996 177.300 -0.011 0.000 1.298 25 P CA -1.830 61.252 63.100 -0.030 0.000 0.771 25 P CB 1.442 33.094 31.700 -0.080 0.000 1.389 26 E N -0.399 119.848 120.200 0.079 0.000 2.510 26 E HA -0.280 4.074 4.350 0.007 0.000 0.202 26 E C -0.586 175.998 176.600 -0.027 0.000 1.072 26 E CA 2.198 58.608 56.400 0.018 0.000 0.883 26 E CB -0.329 29.403 29.700 0.054 0.000 0.818 26 E HN 0.669 9.112 8.360 0.139 0.000 0.548 27 N N -5.100 113.540 118.700 -0.099 0.000 2.291 27 N HA 0.198 4.895 4.740 -0.072 0.000 0.244 27 N C -0.044 175.344 175.510 -0.204 0.000 1.216 27 N CA -0.489 52.491 53.050 -0.116 0.000 0.879 27 N CB 0.377 38.804 38.487 -0.099 0.000 1.167 27 N HN -0.249 7.939 8.380 -0.126 0.117 0.515 28 R N 1.935 122.227 120.500 -0.345 0.000 2.105 28 R HA -0.434 3.598 4.340 -0.514 0.000 0.239 28 R C 0.792 176.998 176.300 -0.156 0.000 1.135 28 R CA 4.298 60.134 56.100 -0.439 0.000 0.967 28 R CB -0.397 29.354 30.300 -0.914 0.000 0.861 28 R HN 0.115 7.997 8.270 -0.374 0.163 0.442 29 N N -2.419 116.225 118.700 -0.094 0.000 2.058 29 N HA -0.321 4.453 4.740 0.056 0.000 0.191 29 N C 1.753 177.268 175.510 0.008 0.000 1.037 29 N CA 3.734 56.792 53.050 0.013 0.000 0.848 29 N CB -0.642 37.870 38.487 0.042 0.000 1.021 29 N HN 0.277 8.571 8.380 -0.125 0.011 0.422 30 E N 0.573 120.759 120.200 -0.023 0.000 2.333 30 E HA -0.226 4.123 4.350 -0.002 0.000 0.198 30 E C 1.122 177.705 176.600 -0.028 0.000 1.007 30 E CA 2.314 58.702 56.400 -0.021 0.000 0.845 30 E CB -0.359 29.321 29.700 -0.034 0.000 0.766 30 E HN 0.042 8.320 8.360 -0.040 0.058 0.507 31 A N -0.902 121.886 122.820 -0.054 0.000 1.872 31 A HA -0.190 4.082 4.320 -0.079 0.000 0.214 31 A C 1.583 179.224 177.584 0.096 0.000 1.187 31 A CA 2.903 54.909 52.037 -0.052 0.000 0.614 31 A CB -0.782 18.068 19.000 -0.251 0.000 0.826 31 A HN 0.159 8.055 8.150 -0.078 0.207 0.442 32 N N -2.410 116.380 118.700 0.150 0.000 2.205 32 N HA -0.323 4.628 4.740 0.189 -0.097 0.186 32 N C 2.264 177.822 175.510 0.079 0.000 1.015 32 N CA 2.535 55.673 53.050 0.146 0.000 0.862 32 N CB -0.269 38.291 38.487 0.122 0.000 0.986 32 N HN -0.108 8.274 8.380 0.126 0.073 0.429 33 E N 0.318 120.549 120.200 0.052 0.000 2.106 33 E HA -0.246 4.124 4.350 0.033 0.000 0.192 33 E C 0.860 177.477 176.600 0.028 0.000 0.984 33 E CA 2.225 58.644 56.400 0.032 0.000 0.806 33 E CB 0.198 29.909 29.700 0.019 0.000 0.750 33 E HN -0.068 8.262 8.360 0.047 0.059 0.458 34 N N -3.490 115.226 118.700 0.027 0.000 2.279 34 N HA 0.031 4.782 4.740 0.018 0.000 0.226 34 N C -0.735 174.802 175.510 0.045 0.000 1.126 34 N CA -0.401 52.662 53.050 0.022 0.000 0.846 34 N CB 0.299 38.786 38.487 0.000 0.000 1.050 34 N HN -0.556 7.622 8.380 0.026 0.217 0.502 35 G N -1.563 107.280 108.800 0.071 0.000 3.273 35 G HA2 -0.330 3.772 3.960 0.096 0.000 0.325 35 G HA3 -0.330 3.676 3.960 0.077 0.000 0.325 35 G C -1.182 173.841 174.900 0.204 0.000 0.960 35 G CA 0.020 45.182 45.100 0.103 0.000 0.808 35 G HN -0.437 7.716 8.290 0.066 0.177 0.387 36 W N 5.233 126.514 121.300 -0.033 0.000 2.953 36 W HA 0.055 4.688 4.660 -0.045 0.000 0.645 36 W C -1.345 175.154 176.519 -0.033 0.000 2.257 36 W CA -0.562 56.758 57.345 -0.043 0.000 0.975 36 W CB 0.972 30.393 29.460 -0.064 0.000 3.159 36 W HN -0.305 8.023 8.180 0.247 0.000 0.653 37 V N -2.567 116.800 119.914 -0.911 0.000 7.149 37 V HA -0.090 3.727 4.120 -0.506 0.000 0.054 37 V C -2.825 172.463 176.094 -1.343 0.000 0.822 37 V CA 0.446 62.178 62.300 -0.947 0.000 0.647 37 V CB -0.526 30.947 31.823 -0.583 0.000 0.696 37 V HN -0.107 7.133 8.190 -1.583 0.000 0.761 38 S N -0.357 114.386 115.700 -1.594 0.000 2.562 38 S HA 0.327 4.380 4.470 -0.694 0.000 0.274 38 S C -1.012 173.348 174.600 -0.399 0.000 1.160 38 S CA -1.264 56.444 58.200 -0.820 0.000 0.933 38 S CB 2.247 65.222 63.200 -0.375 0.000 1.100 38 S HN -0.462 6.801 8.310 -1.746 0.000 0.468 39 C N 1.156 120.550 119.300 0.157 0.000 2.921 39 C HA 0.040 4.987 4.460 0.710 -0.061 0.270 39 C C 1.264 176.330 174.990 0.126 0.000 1.509 39 C CA -0.892 58.368 59.018 0.402 0.000 2.019 39 C CB 1.086 29.037 27.740 0.351 0.000 2.074 39 C HN 0.210 8.523 8.230 0.137 0.000 0.665 40 S N 0.252 116.002 115.700 0.084 0.000 2.402 40 S HA -0.383 4.058 4.470 -0.048 0.000 0.229 40 S C 1.741 176.237 174.600 -0.173 0.000 1.021 40 S CA 3.379 61.554 58.200 -0.042 0.000 0.974 40 S CB -0.012 63.164 63.200 -0.040 0.000 0.800 40 S HN 0.043 8.641 8.310 0.125 -0.213 0.484 41 N N 1.972 120.609 118.700 -0.106 0.000 2.093 41 N HA -0.158 4.269 4.740 -0.523 0.000 0.191 41 N C 1.687 177.125 175.510 -0.120 0.000 1.062 41 N CA 3.316 56.259 53.050 -0.179 0.000 0.854 41 N CB 0.075 38.621 38.487 0.099 0.000 1.043 41 N HN -0.760 7.602 8.380 0.010 0.024 0.438 42 C N -0.463 118.872 119.300 0.058 0.000 2.397 42 C HA -0.298 4.298 4.460 0.162 -0.039 0.282 42 C C 2.541 177.511 174.990 -0.033 0.000 1.252 42 C CA 2.789 61.849 59.018 0.069 0.000 1.811 42 C CB -2.447 25.328 27.740 0.058 0.000 2.027 42 C HN -0.098 8.200 8.230 0.113 0.000 0.503 43 K N 0.632 120.966 120.400 -0.110 0.000 1.984 43 K HA -0.250 3.996 4.320 -0.124 0.000 0.209 43 K C 2.932 179.413 176.600 -0.200 0.000 1.046 43 K CA 2.971 59.171 56.287 -0.145 0.000 0.934 43 K CB -0.493 31.926 32.500 -0.135 0.000 0.717 43 K HN -0.375 7.778 8.250 -0.095 0.040 0.438 44 R N -1.819 118.442 120.500 -0.399 0.000 2.120 44 R HA -0.242 3.906 4.340 -0.321 0.000 0.234 44 R C 1.917 177.950 176.300 -0.445 0.000 1.123 44 R CA 2.656 58.421 56.100 -0.560 0.000 0.975 44 R CB -0.149 29.532 30.300 -1.032 0.000 0.866 44 R HN -0.369 7.630 8.270 -0.451 0.000 0.446 45 W N -4.184 117.118 121.300 0.004 0.000 3.067 45 W HA 0.276 4.935 4.660 -0.002 0.000 0.417 45 W C -1.491 175.021 176.519 -0.012 0.000 1.029 45 W CA -2.534 54.811 57.345 -0.001 0.000 1.992 45 W CB -1.725 27.740 29.460 0.008 0.000 1.122 45 W HN -0.283 7.647 8.180 -0.380 0.022 0.681 46 N N 0.068 118.830 118.700 0.103 0.000 2.693 46 N HA -0.497 4.287 4.740 -0.005 -0.047 0.255 46 N C 0.019 175.568 175.510 0.064 0.000 0.975 46 N CA 1.524 54.601 53.050 0.045 0.000 0.792 46 N CB -0.864 37.643 38.487 0.033 0.000 0.931 46 N HN -0.419 7.786 8.380 0.024 0.189 0.541 47 K N -1.546 118.916 120.400 0.104 0.000 2.613 47 K HA -0.068 4.303 4.320 0.082 -0.002 0.186 47 K C -0.005 176.612 176.600 0.028 0.000 1.126 47 K CA 1.239 57.582 56.287 0.093 0.000 1.230 47 K CB 0.421 33.020 32.500 0.165 0.000 1.713 47 K HN -0.244 7.947 8.250 0.128 0.136 0.491 48 D N -1.040 119.381 120.400 0.034 0.000 2.714 48 D HA -0.004 4.623 4.640 -0.021 0.000 0.264 48 D C -1.907 174.437 176.300 0.073 0.000 1.231 48 D CA -0.468 53.533 54.000 0.001 0.000 0.802 48 D CB 0.026 40.783 40.800 -0.071 0.000 1.319 48 D HN -0.116 8.299 8.370 0.076 0.000 0.528 49 C N 2.144 121.487 119.300 0.072 0.000 2.262 49 C HA -0.118 4.501 4.460 0.265 0.000 0.410 49 C C -1.021 174.127 174.990 0.263 0.000 1.495 49 C CA 0.985 60.101 59.018 0.163 0.000 1.410 49 C CB -1.772 25.960 27.740 -0.012 0.000 2.542 49 C HN 0.223 8.456 8.230 0.005 0.000 0.624 50 T N 2.359 117.209 114.554 0.494 0.000 2.993 50 T HA 0.151 4.794 4.350 0.488 0.000 0.312 50 T C -1.356 173.943 174.700 1.000 0.000 1.115 50 T CA -1.193 61.303 62.100 0.660 0.000 1.027 50 T CB 3.031 72.235 68.868 0.560 0.000 1.116 50 T HN -0.805 7.768 8.240 0.555 0.000 0.464 51 F N 1.835 121.955 119.950 0.283 0.000 2.815 51 F HA 0.223 4.696 4.527 -0.090 0.000 0.323 51 F C -0.663 175.111 175.800 -0.043 0.000 1.151 51 F CA -0.693 57.327 58.000 0.032 0.000 1.191 51 F CB 1.388 40.398 39.000 0.016 0.000 1.069 51 F HN 0.446 9.117 8.300 0.619 0.000 0.514 52 N N 1.919 120.783 118.700 0.274 0.000 2.433 52 N HA 0.012 4.831 4.740 0.132 0.000 0.213 52 N C 1.333 176.895 175.510 0.086 0.000 1.032 52 N CA 2.714 55.889 53.050 0.210 0.000 1.047 52 N CB 0.423 39.099 38.487 0.314 0.000 1.293 52 N HN -0.171 8.467 8.380 0.547 0.070 0.524 53 W N -0.815 120.515 121.300 0.050 0.000 2.303 53 W HA -0.231 4.443 4.660 0.023 0.000 0.287 53 W C 1.128 177.654 176.519 0.011 0.000 1.213 53 W CA 2.393 59.755 57.345 0.028 0.000 1.203 53 W CB -1.758 27.718 29.460 0.027 0.000 1.136 53 W HN 0.214 8.963 8.180 0.949 0.000 0.547 54 L N -1.344 119.112 121.223 -1.280 0.000 2.023 54 L HA -0.317 3.262 4.340 -1.269 0.000 0.205 54 L C 2.235 178.804 176.870 -0.500 0.000 1.073 54 L CA 2.746 56.890 54.840 -1.161 0.000 0.745 54 L CB -0.927 40.411 42.059 -1.201 0.000 0.900 54 L HN -0.505 6.900 8.230 -1.449 -0.044 0.435 55 S N -1.574 113.942 115.700 -0.306 0.000 2.441 55 S HA -0.406 3.967 4.470 -0.161 0.000 0.242 55 S C 2.085 176.612 174.600 -0.121 0.000 1.018 55 S CA 2.718 60.826 58.200 -0.153 0.000 0.988 55 S CB -0.524 62.647 63.200 -0.049 0.000 0.778 55 S HN -0.373 7.641 8.310 -0.283 0.126 0.498 56 S N -1.914 113.712 115.700 -0.123 0.000 2.506 56 S HA 0.068 4.509 4.470 -0.049 0.000 0.219 56 S C -0.041 174.509 174.600 -0.082 0.000 1.031 56 S CA 1.724 59.887 58.200 -0.063 0.000 0.911 56 S CB 0.613 63.813 63.200 0.001 0.000 0.812 56 S HN -0.280 7.823 8.310 -0.165 0.109 0.497 57 Q N 1.208 120.910 119.800 -0.163 0.000 2.163 57 Q HA -0.139 4.166 4.340 -0.059 0.000 0.198 57 Q C 1.364 177.276 176.000 -0.146 0.000 0.954 57 Q CA 2.121 57.837 55.803 -0.146 0.000 0.851 57 Q CB 0.524 29.110 28.738 -0.252 0.000 0.928 57 Q HN -0.513 7.361 8.270 -0.261 0.240 0.459 58 R N -1.259 119.124 120.500 -0.194 0.000 2.054 58 R HA -0.080 4.181 4.340 -0.131 0.000 0.223 58 R C 1.443 177.685 176.300 -0.097 0.000 1.176 58 R CA 2.701 58.711 56.100 -0.149 0.000 0.934 58 R CB 0.275 30.467 30.300 -0.180 0.000 0.828 58 R HN 0.117 8.233 8.270 -0.256 0.000 0.441 59 S N -4.547 111.099 115.700 -0.091 0.000 2.526 59 S HA 0.013 4.451 4.470 -0.053 0.000 0.220 59 S C -0.415 174.157 174.600 -0.047 0.000 1.017 59 S CA -0.019 58.145 58.200 -0.060 0.000 0.930 59 S CB 0.368 63.536 63.200 -0.054 0.000 0.856 59 S HN -0.150 8.092 8.310 -0.113 0.000 0.497 60 K N 1.000 121.369 120.400 -0.052 0.000 2.706 60 K HA -0.041 4.260 4.320 -0.032 0.000 0.290 60 K C -1.562 175.019 176.600 -0.030 0.000 1.063 60 K CA 0.067 56.331 56.287 -0.038 0.000 0.967 60 K CB 0.639 33.116 32.500 -0.039 0.000 1.157 60 K HN -0.579 7.631 8.250 -0.067 0.000 0.476 61 N N -3.277 115.410 118.700 -0.022 0.000 5.380 61 N HA -0.052 4.678 4.740 -0.016 0.000 0.166 61 N C -2.784 172.720 175.510 -0.010 0.000 1.036 61 N CA 0.059 53.099 53.050 -0.016 0.000 1.032 61 N CB 1.336 39.813 38.487 -0.016 0.000 1.546 61 N HN -0.126 8.242 8.380 -0.020 0.000 0.732 62 S N 0.692 116.388 115.700 -0.006 0.000 2.672 62 S HA 0.373 4.842 4.470 -0.002 0.000 0.271 62 S C -2.611 171.989 174.600 -0.001 0.000 1.171 62 S CA -1.270 56.928 58.200 -0.002 0.000 0.817 62 S CB 2.038 65.237 63.200 -0.001 0.000 1.150 62 S HN 0.224 8.531 8.310 -0.006 0.000 0.478 63 S N 0.000 115.701 115.700 0.001 0.000 0.000 63 S HA 0.000 4.471 4.470 0.002 0.000 0.000 63 S CA 0.000 58.201 58.200 0.002 0.000 0.000 63 S CB 0.000 63.201 63.200 0.002 0.000 0.000 63 S HN 0.000 8.388 8.310 0.002 -0.077 0.000