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 1f22_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVVTYENKK GNVTFDHKAH AEKLGCDACH EGTPAKIAID KKSAHKDACK DATA SEQUENCE TCHKSNNGPT KCGGCHIK 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 4.182 4.320 -0.230 0.000 0.244 1 A C 0.000 177.552 177.584 -0.054 0.000 1.274 1 A CA 0.000 51.843 52.037 -0.324 0.000 0.836 1 A CB 0.000 18.881 19.000 -0.198 0.000 0.831 2 D N -2.577 117.810 120.400 -0.021 0.000 2.680 2 D HA 0.152 4.979 4.640 0.213 -0.060 0.295 2 D C -0.741 175.567 176.300 0.013 0.000 1.097 2 D CA 1.254 55.298 54.000 0.074 0.000 0.952 2 D CB 2.131 42.943 40.800 0.020 0.000 1.491 2 D HN 0.097 8.408 8.370 -0.098 0.000 0.486 3 V N -5.624 114.219 119.914 -0.119 0.000 2.841 3 V HA 0.654 4.750 4.120 -0.264 -0.135 0.310 3 V C -1.739 174.095 176.094 -0.433 0.000 1.090 3 V CA -2.163 59.986 62.300 -0.251 0.000 0.930 3 V CB 3.490 35.199 31.823 -0.189 0.000 1.014 3 V HN -0.639 7.472 8.190 -0.132 0.000 0.425 4 V N 3.612 123.023 119.914 -0.840 0.000 3.130 4 V HA 0.506 4.292 4.120 -0.557 0.000 0.310 4 V C -2.074 173.393 176.094 -1.045 0.000 1.158 4 V CA -1.662 60.062 62.300 -0.959 0.000 1.029 4 V CB 4.582 35.724 31.823 -1.135 0.000 1.057 4 V HN 0.328 7.880 8.190 -1.064 0.000 0.436 5 T N 1.418 115.629 114.554 -0.572 0.000 2.841 5 T HA 0.590 4.924 4.350 -0.286 -0.156 0.283 5 T C -0.640 174.011 174.700 -0.081 0.000 1.000 5 T CA -2.321 59.612 62.100 -0.277 0.000 0.977 5 T CB 1.565 70.365 68.868 -0.114 0.000 0.979 5 T HN -0.087 7.895 8.240 -0.430 0.000 0.446 6 Y N 6.946 127.444 120.300 0.331 0.000 2.585 6 Y HA -0.002 4.652 4.550 0.173 0.000 0.354 6 Y C -0.543 175.425 175.900 0.113 0.000 1.024 6 Y CA -1.697 56.522 58.100 0.199 0.000 1.321 6 Y CB -0.942 37.597 38.460 0.131 0.000 1.151 6 Y HN 0.825 9.270 8.280 0.275 0.000 0.525 7 E N 4.752 125.080 120.200 0.214 0.000 2.384 7 E HA -0.129 4.302 4.350 0.134 0.000 0.266 7 E C -1.167 175.518 176.600 0.141 0.000 1.012 7 E CA 0.701 57.187 56.400 0.143 0.000 0.901 7 E CB 0.461 30.216 29.700 0.091 0.000 0.967 7 E HN 0.192 8.677 8.360 0.207 0.000 0.435 8 N N 0.889 119.665 118.700 0.127 0.000 2.484 8 N HA -0.026 4.759 4.740 0.074 0.000 0.269 8 N C -1.004 174.551 175.510 0.075 0.000 1.237 8 N CA -1.454 51.656 53.050 0.100 0.000 0.838 8 N CB 2.127 40.688 38.487 0.125 0.000 1.593 8 N HN -0.337 8.119 8.380 0.128 0.000 0.485 9 K N -0.546 119.880 120.400 0.043 0.000 2.063 9 K HA -0.372 3.966 4.320 0.029 0.000 0.208 9 K C 1.123 177.734 176.600 0.017 0.000 1.048 9 K CA 2.597 58.899 56.287 0.026 0.000 0.928 9 K CB -0.038 32.469 32.500 0.011 0.000 0.713 9 K HN 0.340 8.611 8.250 0.036 0.000 0.442 10 K N -1.711 118.691 120.400 0.004 0.000 2.013 10 K HA -0.240 4.042 4.320 -0.064 0.000 0.225 10 K C -0.007 176.591 176.600 -0.002 0.000 1.056 10 K CA 0.775 57.036 56.287 -0.042 0.000 0.971 10 K CB 0.120 32.546 32.500 -0.123 0.000 0.731 10 K HN -0.520 7.724 8.250 0.013 0.014 0.450 11 G N -1.904 106.947 108.800 0.085 0.000 2.348 11 G HA2 -0.104 3.916 3.960 0.101 0.000 0.196 11 G HA3 -0.104 3.931 3.960 0.126 0.000 0.196 11 G C -2.124 172.943 174.900 0.278 0.000 2.862 11 G CA -0.257 44.930 45.100 0.145 0.000 0.802 11 G HN 0.001 8.660 8.290 0.128 -0.292 0.500 12 N N 5.596 124.403 118.700 0.178 0.000 2.132 12 N HA -0.318 4.680 4.740 0.182 -0.148 0.280 12 N C -0.348 175.254 175.510 0.153 0.000 1.318 12 N CA 1.261 54.407 53.050 0.159 0.000 0.822 12 N CB 0.244 38.788 38.487 0.094 0.000 1.058 12 N HN 0.162 8.617 8.380 0.126 0.000 0.489 13 V N 5.848 125.849 119.914 0.145 0.000 2.372 13 V HA 0.049 4.316 4.120 0.001 -0.146 0.261 13 V C -0.108 176.062 176.094 0.127 0.000 1.055 13 V CA 0.072 62.410 62.300 0.062 0.000 0.930 13 V CB -0.146 31.665 31.823 -0.021 0.000 1.031 13 V HN 0.668 8.883 8.190 0.198 0.094 0.479 14 T N 11.005 125.591 114.554 0.053 0.000 2.794 14 T HA 0.168 4.589 4.350 -0.120 -0.143 0.296 14 T C -0.482 174.243 174.700 0.041 0.000 0.949 14 T CA 1.720 63.804 62.100 -0.026 0.000 1.101 14 T CB 0.214 69.050 68.868 -0.052 0.000 0.905 14 T HN 0.180 8.446 8.240 0.043 0.000 0.516 15 F N 5.620 125.469 119.950 -0.170 0.000 2.477 15 F HA 0.381 4.786 4.527 -0.202 0.000 0.335 15 F C -1.335 174.349 175.800 -0.193 0.000 1.130 15 F CA -2.653 55.228 58.000 -0.198 0.000 0.948 15 F CB 1.752 40.635 39.000 -0.196 0.000 1.154 15 F HN 0.748 8.737 8.300 -0.519 0.000 0.439 16 D N 6.316 126.632 120.400 -0.138 0.000 2.730 16 D HA -0.264 4.318 4.640 -0.098 0.000 0.225 16 D C -1.015 175.258 176.300 -0.045 0.000 1.107 16 D CA 2.130 56.020 54.000 -0.184 0.000 0.837 16 D CB 0.196 40.713 40.800 -0.472 0.000 1.171 16 D HN 0.430 8.704 8.370 -0.159 0.000 0.498 17 H N 7.305 126.352 119.070 -0.038 0.000 2.143 17 H HA 0.070 4.715 4.556 0.147 0.000 0.238 17 H C 1.018 176.405 175.328 0.098 0.000 0.914 17 H CA 1.415 57.506 56.048 0.072 0.000 1.154 17 H CB 2.334 32.117 29.762 0.035 0.000 1.359 17 H HN 0.075 8.391 8.280 0.060 0.000 0.493 18 K N 0.813 121.271 120.400 0.098 0.000 2.000 18 K HA -0.438 3.919 4.320 0.062 0.000 0.218 18 K C 1.685 178.315 176.600 0.050 0.000 1.053 18 K CA 4.128 60.456 56.287 0.067 0.000 0.946 18 K CB -0.034 32.511 32.500 0.075 0.000 0.723 18 K HN 0.162 8.381 8.250 0.179 0.139 0.446 19 A N -1.724 121.144 122.820 0.080 0.000 1.870 19 A HA -0.410 3.959 4.320 0.081 0.000 0.219 19 A C 2.311 179.996 177.584 0.168 0.000 1.224 19 A CA 3.361 55.471 52.037 0.121 0.000 0.650 19 A CB -1.258 17.839 19.000 0.161 0.000 0.836 19 A HN 0.357 8.549 8.150 0.070 0.000 0.454 20 H N -1.471 117.599 119.070 0.000 0.000 2.387 20 H HA -0.343 4.222 4.556 0.015 0.000 0.299 20 H C 2.066 177.373 175.328 -0.035 0.000 1.099 20 H CA 2.823 58.869 56.048 -0.003 0.000 1.315 20 H CB -0.866 28.907 29.762 0.018 0.000 1.380 20 H HN -0.057 8.413 8.280 0.318 0.000 0.513 21 A N -0.365 122.475 122.820 0.033 0.000 1.858 21 A HA -0.380 3.931 4.320 -0.016 0.000 0.216 21 A C 1.956 179.541 177.584 0.001 0.000 1.190 21 A CA 3.387 55.413 52.037 -0.020 0.000 0.617 21 A CB -0.528 18.425 19.000 -0.078 0.000 0.827 21 A HN 0.467 8.419 8.150 0.027 0.214 0.443 22 E N -2.497 117.709 120.200 0.011 0.000 2.047 22 E HA -0.306 4.048 4.350 0.005 0.000 0.191 22 E C 2.475 179.073 176.600 -0.003 0.000 0.987 22 E CA 2.156 58.561 56.400 0.008 0.000 0.799 22 E CB -0.283 29.426 29.700 0.014 0.000 0.752 22 E HN -0.059 8.240 8.360 0.023 0.075 0.449 23 K N -1.605 118.789 120.400 -0.010 0.000 2.057 23 K HA -0.170 4.135 4.320 -0.025 0.000 0.206 23 K C 1.657 178.228 176.600 -0.049 0.000 1.050 23 K CA 1.652 57.918 56.287 -0.035 0.000 0.935 23 K CB 0.126 32.590 32.500 -0.061 0.000 0.715 23 K HN 0.067 8.320 8.250 0.005 0.000 0.439 24 L N -5.920 115.268 121.223 -0.057 0.000 2.189 24 L HA 0.013 4.316 4.340 -0.061 0.000 0.199 24 L C 1.407 178.264 176.870 -0.022 0.000 1.074 24 L CA 0.765 55.571 54.840 -0.055 0.000 0.783 24 L CB 0.866 42.877 42.059 -0.080 0.000 0.955 24 L HN -0.110 7.982 8.230 -0.051 0.107 0.460 25 G N -4.323 104.472 108.800 -0.008 0.000 2.340 25 G HA2 -0.148 3.812 3.960 0.002 0.000 0.106 25 G HA3 -0.148 3.902 3.960 0.006 -0.087 0.106 25 G C -1.798 173.113 174.900 0.018 0.000 2.445 25 G CA -0.003 45.100 45.100 0.004 0.000 1.363 25 G HN 0.044 8.222 8.290 -0.008 0.107 0.412 26 C N 0.216 119.538 119.300 0.036 0.000 5.382 26 C HA -0.066 4.448 4.460 0.090 0.000 0.329 26 C C -0.697 174.356 174.990 0.105 0.000 0.673 26 C CA 1.503 60.566 59.018 0.077 0.000 2.311 26 C CB 0.142 27.918 27.740 0.060 0.000 2.104 26 C HN 0.260 8.507 8.230 0.030 0.000 0.328 27 D N 4.049 124.490 120.400 0.069 0.000 2.242 27 D HA -0.419 4.363 4.640 0.065 -0.103 0.190 27 D C 1.039 177.366 176.300 0.045 0.000 1.012 27 D CA 3.017 57.050 54.000 0.055 0.000 0.875 27 D CB -1.665 39.154 40.800 0.031 0.000 0.922 27 D HN 0.254 8.652 8.370 0.048 0.000 0.448 28 A N -1.976 120.864 122.820 0.034 0.000 1.944 28 A HA -0.356 3.972 4.320 0.014 0.000 0.222 28 A C 0.314 177.905 177.584 0.012 0.000 1.237 28 A CA 2.297 54.347 52.037 0.022 0.000 0.668 28 A CB -0.486 18.527 19.000 0.022 0.000 0.830 28 A HN 0.002 8.160 8.150 0.031 0.011 0.471 29 C N -7.045 112.256 119.300 0.001 0.000 3.685 29 C HA 0.119 4.524 4.460 -0.092 0.000 0.513 29 C C -0.763 174.144 174.990 -0.139 0.000 1.448 29 C CA -0.288 58.662 59.018 -0.114 0.000 2.275 29 C CB 2.065 29.677 27.740 -0.213 0.000 3.373 29 C HN -0.260 7.874 8.230 0.049 0.126 0.627 30 H N 1.254 120.349 119.070 0.041 0.000 2.727 30 H HA 0.289 4.870 4.556 0.042 0.000 0.330 30 H C -0.412 174.933 175.328 0.030 0.000 0.986 30 H CA -0.464 55.610 56.048 0.043 0.000 1.251 30 H CB 1.613 31.410 29.762 0.059 0.000 1.493 30 H HN 0.198 8.483 8.280 0.196 0.113 0.515 31 E N 4.189 124.475 120.200 0.143 0.000 2.011 31 E HA -0.187 4.205 4.350 0.071 0.000 0.191 31 E C 0.872 177.512 176.600 0.067 0.000 0.980 31 E CA 1.522 57.971 56.400 0.082 0.000 0.814 31 E CB 0.478 30.212 29.700 0.056 0.000 0.775 31 E HN 0.620 9.064 8.360 0.139 0.000 0.454 32 G N 0.073 108.911 108.800 0.063 0.000 2.773 32 G HA2 0.052 4.029 3.960 0.029 0.000 0.186 32 G HA3 0.052 4.034 3.960 0.036 0.000 0.186 32 G C -1.081 173.835 174.900 0.026 0.000 1.411 32 G CA -0.302 44.821 45.100 0.039 0.000 1.054 32 G HN -0.202 8.133 8.290 0.076 0.000 0.579 33 T N 2.945 117.507 114.554 0.013 0.000 2.829 33 T HA 0.021 4.354 4.350 -0.029 0.000 0.293 33 T C -0.850 173.836 174.700 -0.023 0.000 0.970 33 T CA -1.470 60.623 62.100 -0.012 0.000 1.168 33 T CB 0.414 69.280 68.868 -0.004 0.000 0.911 33 T HN -0.174 8.077 8.240 0.018 0.000 0.535 34 P HA 0.166 4.562 4.420 -0.040 0.000 0.279 34 P C -1.741 175.526 177.300 -0.055 0.000 1.282 34 P CA -0.432 62.551 63.100 -0.195 0.000 0.788 34 P CB 1.065 32.347 31.700 -0.697 0.000 1.139 35 A N -1.218 121.610 122.820 0.013 0.000 2.025 35 A HA 0.066 4.393 4.320 0.011 0.000 0.162 35 A C -1.224 176.404 177.584 0.074 0.000 1.995 35 A CA 1.007 53.067 52.037 0.038 0.000 1.547 35 A CB 0.426 19.452 19.000 0.043 0.000 1.629 35 A HN 0.482 8.668 8.150 0.060 0.000 0.309 36 K N -4.386 116.102 120.400 0.147 0.000 3.957 36 K HA -0.039 4.387 4.320 0.177 0.000 0.464 36 K C -1.729 174.989 176.600 0.197 0.000 1.065 36 K CA -0.006 56.378 56.287 0.163 0.000 0.865 36 K CB -0.318 32.244 32.500 0.103 0.000 1.556 36 K HN -0.690 7.680 8.250 0.201 0.000 0.597 37 I N -1.599 119.064 120.570 0.155 0.000 3.685 37 I HA 0.191 4.405 4.170 0.073 0.000 0.258 37 I C -0.247 175.902 176.117 0.053 0.000 1.135 37 I CA 0.131 61.480 61.300 0.083 0.000 1.436 37 I CB 1.562 39.574 38.000 0.020 0.000 1.670 37 I HN 0.262 8.573 8.210 0.169 0.000 0.424 38 A N 0.448 123.322 122.820 0.090 0.000 2.171 38 A HA -0.298 4.096 4.320 0.123 0.000 0.261 38 A C -1.188 176.293 177.584 -0.171 0.000 1.376 38 A CA 0.280 52.325 52.037 0.013 0.000 0.712 38 A CB -1.842 17.158 19.000 0.001 0.000 1.171 38 A HN 0.124 8.376 8.150 0.170 0.000 0.312 39 I N 2.396 122.784 120.570 -0.304 0.000 2.308 39 I HA -0.054 3.954 4.170 -0.271 0.000 0.293 39 I C -0.903 174.784 176.117 -0.716 0.000 1.078 39 I CA -1.154 59.896 61.300 -0.417 0.000 1.292 39 I CB -1.157 36.670 38.000 -0.289 0.000 1.423 39 I HN 0.075 8.213 8.210 -0.120 0.000 0.493 40 D N 7.413 127.550 120.400 -0.438 0.000 2.388 40 D HA 0.194 4.549 4.640 -0.475 0.000 0.254 40 D C 0.549 176.664 176.300 -0.309 0.000 1.111 40 D CA -1.356 52.416 54.000 -0.381 0.000 0.993 40 D CB 1.783 42.438 40.800 -0.242 0.000 1.118 40 D HN -0.217 7.970 8.370 -0.305 0.000 0.502 41 K N 1.553 121.778 120.400 -0.291 0.000 2.077 41 K HA -0.478 3.578 4.320 -0.440 0.000 0.213 41 K C 1.620 178.021 176.600 -0.331 0.000 1.051 41 K CA 3.521 59.582 56.287 -0.377 0.000 0.929 41 K CB -0.400 31.887 32.500 -0.354 0.000 0.715 41 K HN 0.294 8.381 8.250 -0.272 0.000 0.451 42 K N -0.925 119.352 120.400 -0.206 0.000 1.972 42 K HA -0.446 3.817 4.320 -0.095 0.000 0.227 42 K C 2.097 178.645 176.600 -0.086 0.000 1.046 42 K CA 3.523 59.738 56.287 -0.120 0.000 1.013 42 K CB -0.386 32.054 32.500 -0.100 0.000 0.741 42 K HN 0.008 8.121 8.250 -0.200 0.017 0.446 43 S N -0.750 114.891 115.700 -0.099 0.000 2.365 43 S HA -0.366 4.192 4.470 -0.054 -0.119 0.225 43 S C 2.497 177.058 174.600 -0.064 0.000 1.039 43 S CA 3.370 61.523 58.200 -0.080 0.000 1.033 43 S CB -0.471 62.666 63.200 -0.105 0.000 0.887 43 S HN -0.187 8.051 8.310 -0.120 0.000 0.447 44 A N 2.905 125.666 122.820 -0.099 0.000 1.881 44 A HA -0.366 3.898 4.320 -0.093 0.000 0.219 44 A C 1.509 179.142 177.584 0.082 0.000 1.215 44 A CA 2.941 54.944 52.037 -0.056 0.000 0.648 44 A CB -0.846 18.096 19.000 -0.097 0.000 0.832 44 A HN 0.490 8.546 8.150 -0.157 0.000 0.455 45 H N -4.017 115.017 119.070 -0.060 0.000 2.529 45 H HA -0.112 4.430 4.556 -0.023 0.000 0.277 45 H C 2.345 177.658 175.328 -0.025 0.000 0.999 45 H CA 2.000 58.031 56.048 -0.028 0.000 1.256 45 H CB 0.431 30.189 29.762 -0.007 0.000 1.402 45 H HN 0.145 8.365 8.280 0.080 0.108 0.566 46 K N -0.507 119.944 120.400 0.085 0.000 2.167 46 K HA -0.045 4.303 4.320 0.045 0.000 0.214 46 K C 0.174 176.784 176.600 0.016 0.000 1.024 46 K CA 1.869 58.179 56.287 0.039 0.000 0.951 46 K CB 1.041 33.551 32.500 0.017 0.000 0.907 46 K HN -0.312 7.801 8.250 0.061 0.173 0.459 47 D N -5.413 114.987 120.400 -0.001 0.000 2.538 47 D HA 0.150 4.790 4.640 0.002 0.000 0.241 47 D C -0.183 176.106 176.300 -0.019 0.000 1.297 47 D CA -0.437 53.559 54.000 -0.007 0.000 0.804 47 D CB 1.618 42.413 40.800 -0.009 0.000 1.122 47 D HN -0.268 7.999 8.370 -0.010 0.097 0.519 48 A N 0.057 122.857 122.820 -0.033 0.000 2.383 48 A HA -0.066 4.225 4.320 -0.048 0.000 0.225 48 A C 0.678 178.232 177.584 -0.050 0.000 1.946 48 A CA 1.556 53.560 52.037 -0.054 0.000 0.739 48 A CB 0.508 19.453 19.000 -0.091 0.000 1.405 48 A HN 0.097 8.135 8.150 -0.031 0.094 0.548 49 C N 0.332 119.577 119.300 -0.092 0.000 2.436 49 C HA -0.260 4.111 4.460 -0.148 0.000 0.277 49 C C 2.168 177.096 174.990 -0.104 0.000 1.241 49 C CA 2.685 61.601 59.018 -0.169 0.000 1.721 49 C CB -1.884 25.690 27.740 -0.277 0.000 2.043 49 C HN 0.012 8.182 8.230 -0.100 0.000 0.472 50 K N 0.126 120.498 120.400 -0.047 0.000 2.103 50 K HA -0.357 3.977 4.320 0.024 0.000 0.207 50 K C 0.923 177.557 176.600 0.056 0.000 1.048 50 K CA 2.800 59.094 56.287 0.012 0.000 0.930 50 K CB -0.405 32.099 32.500 0.008 0.000 0.716 50 K HN 0.121 8.345 8.250 -0.043 0.000 0.444 51 T N -3.551 111.026 114.554 0.039 0.000 2.788 51 T HA -0.186 4.183 4.350 0.033 0.000 0.268 51 T C 1.938 176.673 174.700 0.058 0.000 1.044 51 T CA 3.106 65.229 62.100 0.038 0.000 1.139 51 T CB -0.393 68.487 68.868 0.021 0.000 0.867 51 T HN -0.069 8.164 8.240 0.019 0.018 0.454 52 C N 0.529 119.884 119.300 0.091 0.000 2.462 52 C HA -0.241 4.255 4.460 0.061 0.000 0.278 52 C C 1.942 177.019 174.990 0.146 0.000 1.253 52 C CA 2.016 61.103 59.018 0.116 0.000 1.713 52 C CB -1.295 26.551 27.740 0.177 0.000 2.049 52 C HN -0.436 7.849 8.230 0.092 0.000 0.477 53 H N -0.800 118.277 119.070 0.012 0.000 3.383 53 H HA -0.058 4.505 4.556 0.012 0.000 0.283 53 H C 0.345 175.673 175.328 -0.001 0.000 1.218 53 H CA 0.253 56.308 56.048 0.012 0.000 1.223 53 H CB -1.871 27.906 29.762 0.024 0.000 1.352 53 H HN 0.104 8.564 8.280 0.357 0.035 0.654 54 K N -0.051 120.399 120.400 0.084 0.000 1.995 54 K HA -0.053 4.292 4.320 0.041 0.000 0.207 54 K C 0.942 177.554 176.600 0.020 0.000 1.041 54 K CA 2.390 58.702 56.287 0.041 0.000 0.942 54 K CB 0.601 33.117 32.500 0.026 0.000 0.731 54 K HN 0.067 8.239 8.250 0.074 0.122 0.439 55 S N -2.612 113.090 115.700 0.003 0.000 2.661 55 S HA 0.099 4.565 4.470 -0.007 0.000 0.245 55 S C -1.857 172.724 174.600 -0.032 0.000 1.117 55 S CA -0.471 57.723 58.200 -0.011 0.000 1.091 55 S CB 0.617 63.811 63.200 -0.010 0.000 0.887 55 S HN 0.012 8.324 8.310 0.003 0.000 0.491 56 N N 0.778 119.446 118.700 -0.053 0.000 2.443 56 N HA 0.176 4.862 4.740 -0.091 0.000 0.295 56 N C -0.590 174.875 175.510 -0.075 0.000 1.076 56 N CA -0.125 52.862 53.050 -0.104 0.000 0.919 56 N CB 1.159 39.502 38.487 -0.240 0.000 1.176 56 N HN -0.332 7.965 8.380 -0.032 0.064 0.487 57 N N -0.054 118.607 118.700 -0.065 0.000 6.799 57 N HA -0.287 4.433 4.740 -0.032 0.000 0.418 57 N C -0.726 174.773 175.510 -0.018 0.000 0.942 57 N CA 1.077 54.106 53.050 -0.035 0.000 1.476 57 N CB 0.092 38.563 38.487 -0.026 0.000 0.802 57 N HN 0.105 8.441 8.380 -0.074 0.000 0.350 58 G N -0.451 108.345 108.800 -0.007 0.000 2.349 58 G HA2 0.092 4.050 3.960 -0.004 0.000 0.281 58 G HA3 0.092 4.053 3.960 0.001 0.000 0.281 58 G C -1.935 172.968 174.900 0.005 0.000 1.182 58 G CA -1.078 44.021 45.100 -0.001 0.000 0.899 58 G HN 0.092 8.380 8.290 -0.004 0.000 0.455 59 P HA -0.006 4.423 4.420 0.016 0.000 0.269 59 P C -0.902 176.405 177.300 0.011 0.000 1.209 59 P CA -0.255 62.851 63.100 0.010 0.000 0.776 59 P CB 0.594 32.298 31.700 0.006 0.000 0.876 60 T N 2.732 117.295 114.554 0.014 0.000 4.143 60 T HA 0.025 4.382 4.350 0.011 0.000 0.306 60 T C -0.112 174.597 174.700 0.014 0.000 0.925 60 T CA 0.302 62.411 62.100 0.015 0.000 1.014 60 T CB 0.327 69.207 68.868 0.020 0.000 1.115 60 T HN -0.102 8.149 8.240 0.018 0.000 0.464 61 K N -1.232 119.172 120.400 0.007 0.000 11.155 61 K HA -0.421 3.894 4.320 -0.008 0.000 0.529 61 K C -0.225 176.377 176.600 0.003 0.000 0.388 61 K CA 2.481 58.768 56.287 -0.000 0.000 1.934 61 K CB -1.390 31.109 32.500 -0.001 0.000 0.783 61 K HN 0.234 8.487 8.250 0.005 0.000 1.245 62 C N -2.011 117.301 119.300 0.021 0.000 3.590 62 C HA 0.193 4.685 4.460 0.054 0.000 0.338 62 C C 1.031 176.068 174.990 0.078 0.000 3.308 62 C CA -1.189 57.859 59.018 0.051 0.000 1.716 62 C CB 2.092 29.855 27.740 0.038 0.000 3.622 62 C HN -0.094 8.098 8.230 0.021 0.050 0.515 63 G N 1.750 110.620 108.800 0.116 0.000 2.458 63 G HA2 -0.369 3.779 3.960 0.116 0.000 0.237 63 G HA3 -0.369 3.637 3.960 0.077 0.000 0.237 63 G C 0.896 175.865 174.900 0.114 0.000 1.113 63 G CA 1.161 46.325 45.100 0.107 0.000 0.655 63 G HN 0.512 8.894 8.290 0.153 0.000 0.513 64 G N 0.141 109.008 108.800 0.112 0.000 2.545 64 G HA2 -0.353 3.677 3.960 0.116 0.000 0.222 64 G HA3 -0.353 3.698 3.960 0.151 0.000 0.222 64 G C 0.339 175.321 174.900 0.137 0.000 1.126 64 G CA 2.718 47.897 45.100 0.131 0.000 0.754 64 G HN 0.131 8.365 8.290 0.099 0.115 0.583 65 C N -3.880 115.478 119.300 0.097 0.000 2.813 65 C HA 0.154 4.641 4.460 0.046 0.000 0.488 65 C C -0.682 174.297 174.990 -0.018 0.000 1.357 65 C CA -0.489 58.535 59.018 0.010 0.000 2.587 65 C CB 1.075 28.753 27.740 -0.104 0.000 3.060 65 C HN -0.263 7.997 8.230 0.127 0.046 0.534 66 H N 2.300 121.421 119.070 0.085 0.000 2.848 66 H HA -0.068 4.543 4.556 0.091 0.000 0.317 66 H C 0.958 176.324 175.328 0.064 0.000 1.046 66 H CA 0.475 56.572 56.048 0.081 0.000 1.470 66 H CB 0.074 29.884 29.762 0.080 0.000 1.483 66 H HN -0.222 8.136 8.280 0.130 0.000 0.548 67 I N 6.491 127.158 120.570 0.163 0.000 2.528 67 I HA -0.111 4.118 4.170 0.098 0.000 0.276 67 I C -1.219 174.961 176.117 0.104 0.000 1.056 67 I CA -1.703 59.662 61.300 0.108 0.000 1.858 67 I CB -3.355 34.688 38.000 0.072 0.000 1.448 67 I HN -0.085 8.216 8.210 0.152 0.000 0.776 68 K N 0.000 120.471 120.400 0.118 0.000 0.000 68 K HA 0.000 4.351 4.320 0.051 0.000 0.000 68 K CA 0.000 56.330 56.287 0.072 0.000 0.000 68 K CB 0.000 32.538 32.500 0.063 0.000 0.000 68 K HN 0.000 8.255 8.250 0.155 0.088 0.000