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 2ks0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDNRQFLSLT GVSKVQSFDP KEILLETIQG VLSIKGEKLG XXXXXLKAGQ DATA SEQUENCE VEVEGLIDAL VYPLEHHHHH H 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 4.476 4.480 -0.007 0.000 0.000 1 M C 0.000 176.292 176.300 -0.013 0.000 0.000 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.000 1 M CB 0.000 32.592 32.600 -0.013 0.000 0.000 2 D N 2.637 123.027 120.400 -0.017 0.000 2.365 2 D HA 0.014 4.645 4.640 -0.014 0.000 0.237 2 D C -0.566 175.708 176.300 -0.043 0.000 1.190 2 D CA 0.053 54.039 54.000 -0.024 0.000 0.867 2 D CB 0.345 41.132 40.800 -0.022 0.000 1.050 2 D HN -0.032 8.328 8.370 -0.017 0.000 0.491 3 N N 4.521 123.196 118.700 -0.041 0.000 2.230 3 N HA -0.056 4.647 4.740 -0.062 0.000 0.202 3 N C -0.111 175.353 175.510 -0.077 0.000 1.119 3 N CA -0.098 52.919 53.050 -0.055 0.000 0.851 3 N CB 0.690 39.155 38.487 -0.036 0.000 0.990 3 N HN 0.232 8.595 8.380 -0.028 0.000 0.497 4 R N -0.155 120.296 120.500 -0.082 0.000 2.543 4 R HA -0.063 4.240 4.340 -0.062 0.000 0.277 4 R C -0.652 175.473 176.300 -0.292 0.000 1.074 4 R CA -0.015 56.023 56.100 -0.103 0.000 1.076 4 R CB 0.147 30.437 30.300 -0.016 0.000 0.993 4 R HN -0.161 8.298 8.270 -0.062 -0.226 0.459 5 Q N 0.700 120.304 119.800 -0.327 0.000 2.456 5 Q HA 0.210 3.972 4.340 -0.964 0.000 0.284 5 Q C -2.140 173.606 176.000 -0.423 0.000 1.061 5 Q CA -1.313 54.147 55.803 -0.572 0.000 0.799 5 Q CB 4.939 33.515 28.738 -0.270 0.000 1.445 5 Q HN -0.039 8.140 8.270 -0.152 0.000 0.411 6 F N -0.160 119.797 119.950 0.011 0.000 2.458 6 F HA 0.977 5.708 4.527 0.019 -0.193 0.336 6 F C -0.271 175.539 175.800 0.017 0.000 1.114 6 F CA -2.300 55.710 58.000 0.016 0.000 0.987 6 F CB 1.560 40.569 39.000 0.015 0.000 1.130 6 F HN 0.181 8.064 8.300 -0.694 0.000 0.458 7 L N 5.273 126.612 121.223 0.193 0.000 2.362 7 L HA 0.444 4.841 4.340 0.095 0.000 0.275 7 L C -1.957 174.980 176.870 0.111 0.000 0.998 7 L CA -0.692 54.216 54.840 0.114 0.000 0.820 7 L CB 2.669 44.776 42.059 0.079 0.000 1.270 7 L HN 0.187 8.545 8.230 0.214 0.000 0.415 8 S N 3.522 119.274 115.700 0.088 0.000 2.542 8 S HA 0.804 5.464 4.470 0.075 -0.145 0.293 8 S C -1.419 173.214 174.600 0.054 0.000 1.089 8 S CA -1.819 56.423 58.200 0.071 0.000 0.961 8 S CB 1.923 65.160 63.200 0.063 0.000 1.062 8 S HN 0.046 8.403 8.310 0.078 0.000 0.483 9 L N 2.155 123.408 121.223 0.049 0.000 2.671 9 L HA 0.437 4.798 4.340 0.035 0.000 0.259 9 L C -2.107 174.782 176.870 0.033 0.000 1.021 9 L CA 0.767 55.632 54.840 0.041 0.000 0.871 9 L CB 3.358 45.446 42.059 0.049 0.000 1.472 9 L HN 0.242 8.502 8.230 0.050 0.000 0.410 10 T N -0.003 114.568 114.554 0.027 0.000 2.626 10 T HA 0.179 4.539 4.350 0.017 0.000 0.299 10 T C -0.295 174.417 174.700 0.020 0.000 1.181 10 T CA -1.418 60.694 62.100 0.019 0.000 1.053 10 T CB 1.417 70.293 68.868 0.013 0.000 1.566 10 T HN 0.035 8.291 8.240 0.027 0.000 0.486 11 G N 1.614 110.423 108.800 0.014 0.000 2.258 11 G HA2 -0.405 3.562 3.960 0.012 0.000 0.274 11 G HA3 -0.405 3.565 3.960 0.017 0.000 0.274 11 G C -1.232 173.681 174.900 0.021 0.000 1.021 11 G CA 0.700 45.809 45.100 0.016 0.000 0.798 11 G HN 0.378 8.674 8.290 0.010 0.000 0.507 12 V N -1.587 118.340 119.914 0.022 0.000 2.655 12 V HA -0.288 3.855 4.120 0.038 0.000 0.300 12 V C 0.184 176.292 176.094 0.024 0.000 1.044 12 V CA 0.257 62.574 62.300 0.029 0.000 1.095 12 V CB 0.370 32.210 31.823 0.028 0.000 0.952 12 V HN -0.437 7.733 8.190 0.017 0.030 0.485 13 S N 8.104 123.821 115.700 0.029 0.000 2.387 13 S HA -0.129 4.352 4.470 0.019 0.000 0.226 13 S C -0.065 174.545 174.600 0.018 0.000 1.026 13 S CA 1.837 60.050 58.200 0.023 0.000 0.972 13 S CB 0.738 63.953 63.200 0.026 0.000 0.814 13 S HN 0.858 9.085 8.310 0.037 0.106 0.477 14 K N -2.677 117.737 120.400 0.022 0.000 2.685 14 K HA 0.186 4.513 4.320 0.012 0.000 0.290 14 K C -2.809 173.806 176.600 0.026 0.000 1.018 14 K CA -0.413 55.885 56.287 0.018 0.000 0.860 14 K CB 1.752 34.261 32.500 0.016 0.000 1.498 14 K HN -0.588 7.679 8.250 0.029 0.000 0.390 15 V N 2.246 122.174 119.914 0.023 0.000 2.304 15 V HA 0.088 4.240 4.120 0.054 0.000 0.262 15 V C -0.228 175.895 176.094 0.048 0.000 1.061 15 V CA 0.074 62.398 62.300 0.040 0.000 0.872 15 V CB -0.435 31.402 31.823 0.023 0.000 1.077 15 V HN 0.362 8.561 8.190 0.015 0.000 0.480 16 Q N 8.038 127.870 119.800 0.053 0.000 2.119 16 Q HA -0.194 4.166 4.340 0.033 0.000 0.201 16 Q C -0.287 175.748 176.000 0.057 0.000 0.972 16 Q CA 1.930 57.759 55.803 0.044 0.000 0.847 16 Q CB 0.916 29.675 28.738 0.035 0.000 0.903 16 Q HN 0.357 8.661 8.270 0.057 0.000 0.433 17 S N -5.604 110.148 115.700 0.088 0.000 2.611 17 S HA 0.018 4.552 4.470 0.107 0.000 0.270 17 S C -2.378 172.342 174.600 0.199 0.000 1.131 17 S CA 0.203 58.468 58.200 0.108 0.000 0.826 17 S CB 1.481 64.716 63.200 0.060 0.000 1.095 17 S HN -0.531 7.840 8.310 0.100 0.000 0.461 18 F N 2.993 122.949 119.950 0.010 0.000 2.831 18 F HA 0.432 4.968 4.527 0.014 0.000 0.346 18 F C -2.138 173.669 175.800 0.011 0.000 1.224 18 F CA -0.293 57.714 58.000 0.012 0.000 1.048 18 F CB 1.647 40.654 39.000 0.011 0.000 1.339 18 F HN 0.161 8.577 8.300 0.192 0.000 0.514 19 D N 7.598 127.710 120.400 -0.480 0.000 2.601 19 D HA 0.391 4.870 4.640 -0.269 0.000 0.230 19 D C -1.603 174.424 176.300 -0.456 0.000 1.106 19 D CA -2.704 51.084 54.000 -0.353 0.000 0.873 19 D CB 1.157 41.863 40.800 -0.156 0.000 1.515 19 D HN -0.233 7.860 8.370 -0.461 0.000 0.468 20 P HA -0.003 4.248 4.420 -0.282 0.000 0.229 20 P C -0.461 176.752 177.300 -0.146 0.000 1.160 20 P CA 1.286 64.254 63.100 -0.221 0.000 0.777 20 P CB 0.952 32.580 31.700 -0.120 0.000 0.814 21 K N -4.649 115.675 120.400 -0.126 0.000 2.354 21 K HA 0.133 4.414 4.320 -0.066 0.000 0.194 21 K C -0.969 175.583 176.600 -0.079 0.000 1.038 21 K CA 0.158 56.397 56.287 -0.080 0.000 1.052 21 K CB 1.203 33.669 32.500 -0.057 0.000 0.861 21 K HN -0.177 7.939 8.250 -0.139 0.050 0.535 22 E N -1.484 118.649 120.200 -0.112 0.000 2.451 22 E HA 0.489 5.019 4.350 -0.065 -0.219 0.295 22 E C -2.434 174.096 176.600 -0.117 0.000 0.966 22 E CA -0.377 55.972 56.400 -0.085 0.000 0.808 22 E CB 2.975 32.645 29.700 -0.051 0.000 1.242 22 E HN -0.957 7.139 8.360 -0.159 0.169 0.412 23 I N 5.081 125.602 120.570 -0.081 0.000 2.436 23 I HA 0.186 4.310 4.170 -0.076 0.000 0.289 23 I C -2.231 173.905 176.117 0.032 0.000 1.010 23 I CA -0.909 60.363 61.300 -0.048 0.000 1.098 23 I CB 3.321 41.299 38.000 -0.037 0.000 1.266 23 I HN -0.031 8.149 8.210 -0.050 0.000 0.434 24 L N 6.617 127.877 121.223 0.061 0.000 2.343 24 L HA 0.713 5.285 4.340 0.057 -0.198 0.278 24 L C -1.529 175.392 176.870 0.085 0.000 0.996 24 L CA -1.090 53.786 54.840 0.061 0.000 0.831 24 L CB 2.104 44.186 42.059 0.038 0.000 1.232 24 L HN -0.157 8.118 8.230 0.075 0.000 0.413 25 L N 2.254 123.528 121.223 0.086 0.000 2.409 25 L HA 0.486 4.873 4.340 0.078 0.000 0.272 25 L C -1.622 175.292 176.870 0.073 0.000 0.980 25 L CA -1.159 53.731 54.840 0.084 0.000 0.826 25 L CB 3.539 45.656 42.059 0.098 0.000 1.268 25 L HN -0.007 8.273 8.230 0.084 0.000 0.407 26 E N 4.656 124.890 120.200 0.056 0.000 2.167 26 E HA 0.351 4.863 4.350 0.061 -0.126 0.284 26 E C -1.279 175.357 176.600 0.061 0.000 1.016 26 E CA -0.655 55.777 56.400 0.053 0.000 0.817 26 E CB 2.171 31.889 29.700 0.031 0.000 1.080 26 E HN -0.036 8.354 8.360 0.050 0.000 0.397 27 T N 6.481 121.084 114.554 0.083 0.000 2.885 27 T HA 0.318 4.786 4.350 0.056 -0.085 0.285 27 T C 0.396 175.142 174.700 0.077 0.000 1.019 27 T CA -1.956 60.189 62.100 0.074 0.000 1.010 27 T CB 2.265 71.182 68.868 0.081 0.000 1.022 27 T HN -0.172 8.133 8.240 0.109 0.000 0.466 28 I N 3.123 123.726 120.570 0.055 0.000 4.802 28 I HA -0.649 3.544 4.170 0.037 0.000 0.043 28 I C 0.393 176.539 176.117 0.050 0.000 0.631 28 I CA 2.823 64.153 61.300 0.050 0.000 0.527 28 I CB -1.072 36.963 38.000 0.058 0.000 0.524 28 I HN 0.665 8.902 8.210 0.045 0.000 0.154 29 Q N -2.532 117.309 119.800 0.068 0.000 1.891 29 Q HA 0.137 4.498 4.340 0.034 0.000 0.206 29 Q C 0.575 176.606 176.000 0.052 0.000 0.710 29 Q CA -0.095 55.738 55.803 0.050 0.000 0.840 29 Q CB 1.598 30.360 28.738 0.040 0.000 1.211 29 Q HN 0.226 8.542 8.270 0.097 0.012 0.424 30 G N 0.839 109.705 108.800 0.109 0.000 2.488 30 G HA2 0.163 4.081 3.960 -0.070 0.000 0.318 30 G HA3 0.163 4.226 3.960 0.173 0.000 0.318 30 G C -2.560 172.343 174.900 0.006 0.000 1.188 30 G CA -1.613 43.510 45.100 0.039 0.000 0.944 30 G HN -0.511 7.875 8.290 0.160 0.000 0.495 31 V N -0.500 119.291 119.914 -0.205 0.000 2.459 31 V HA 0.110 4.241 4.120 0.018 0.000 0.295 31 V C -1.642 174.431 176.094 -0.036 0.000 1.029 31 V CA -0.416 61.835 62.300 -0.082 0.000 0.874 31 V CB 1.854 33.617 31.823 -0.099 0.000 0.985 31 V HN 0.181 8.089 8.190 -0.469 0.000 0.438 32 L N 7.393 128.698 121.223 0.136 0.000 2.296 32 L HA 0.394 4.940 4.340 0.343 0.000 0.286 32 L C -2.204 174.734 176.870 0.114 0.000 1.023 32 L CA -1.217 53.758 54.840 0.225 0.000 0.812 32 L CB 2.748 44.947 42.059 0.233 0.000 1.223 32 L HN -0.139 8.161 8.230 0.117 0.000 0.421 33 S N 5.897 121.656 115.700 0.098 0.000 2.449 33 S HA 0.559 5.212 4.470 0.046 -0.155 0.310 33 S C -1.244 173.387 174.600 0.051 0.000 1.096 33 S CA -1.610 56.622 58.200 0.054 0.000 1.095 33 S CB 1.288 64.507 63.200 0.031 0.000 1.007 33 S HN -0.145 8.243 8.310 0.130 0.000 0.474 34 I N 6.985 127.576 120.570 0.035 0.000 2.354 34 I HA 0.247 4.436 4.170 0.031 0.000 0.292 34 I C -1.229 174.889 176.117 0.002 0.000 0.989 34 I CA -2.059 59.255 61.300 0.024 0.000 1.188 34 I CB 0.081 38.097 38.000 0.027 0.000 1.342 34 I HN 0.519 8.747 8.210 0.030 0.000 0.457 35 K N 5.747 126.149 120.400 0.002 0.000 2.324 35 K HA 0.492 4.802 4.320 -0.018 0.000 0.253 35 K C -0.869 175.725 176.600 -0.010 0.000 0.932 35 K CA -1.402 54.880 56.287 -0.009 0.000 0.799 35 K CB 3.506 36.004 32.500 -0.004 0.000 1.154 35 K HN -0.055 8.200 8.250 0.009 0.000 0.425 36 G N 1.544 110.334 108.800 -0.016 0.000 2.364 36 G HA2 0.260 4.265 3.960 -0.011 0.000 0.286 36 G HA3 0.260 4.364 3.960 -0.009 -0.150 0.286 36 G C -2.539 172.351 174.900 -0.017 0.000 1.241 36 G CA 0.662 45.755 45.100 -0.013 0.000 0.887 36 G HN -0.309 7.967 8.290 -0.023 0.000 0.484 37 E N 0.748 120.941 120.200 -0.012 0.000 2.340 37 E HA 0.444 4.782 4.350 -0.019 0.000 0.273 37 E C -0.349 176.248 176.600 -0.005 0.000 0.891 37 E CA -2.158 54.235 56.400 -0.012 0.000 0.757 37 E CB 4.140 33.836 29.700 -0.008 0.000 1.231 37 E HN -0.354 8.002 8.360 -0.006 0.000 0.439 38 K N -1.549 118.846 120.400 -0.009 0.000 3.393 38 K HA -0.358 3.960 4.320 -0.004 0.000 0.272 38 K C -0.572 176.033 176.600 0.008 0.000 1.004 38 K CA 0.818 57.106 56.287 0.002 0.000 0.764 38 K CB -1.464 31.045 32.500 0.015 0.000 1.373 38 K HN 0.619 8.859 8.250 -0.016 0.000 0.458 39 L N -0.151 121.063 121.223 -0.016 0.000 2.536 39 L HA 0.202 4.751 4.340 0.026 -0.193 0.242 39 L C 0.101 176.967 176.870 -0.006 0.000 1.280 39 L CA -0.990 53.844 54.840 -0.011 0.000 1.221 39 L CB -1.718 40.307 42.059 -0.057 0.000 1.449 39 L HN -0.614 7.593 8.230 -0.038 0.000 0.405 47 K N -1.669 118.719 120.400 -0.020 0.000 5.288 47 K HA -0.264 4.048 4.320 -0.014 0.000 0.571 47 K C 0.194 176.786 176.600 -0.013 0.000 2.580 47 K CA 0.324 56.602 56.287 -0.015 0.000 2.030 47 K CB -0.071 32.420 32.500 -0.014 0.000 2.497 47 K HN 0.153 8.390 8.250 -0.022 0.000 0.162 48 A N -0.649 122.165 122.820 -0.010 0.000 3.408 48 A HA -0.345 3.972 4.320 -0.006 0.000 0.269 48 A C -0.243 177.337 177.584 -0.007 0.000 1.124 48 A CA 1.524 53.556 52.037 -0.007 0.000 0.999 48 A CB -1.046 17.951 19.000 -0.005 0.000 1.067 48 A HN 0.520 8.664 8.150 -0.010 0.000 0.815 49 G N -4.874 103.920 108.800 -0.011 0.000 2.203 49 G HA2 -0.352 3.598 3.960 -0.017 0.000 0.263 49 G HA3 -0.352 3.603 3.960 -0.009 0.000 0.263 49 G C -1.022 173.873 174.900 -0.009 0.000 1.012 49 G CA 0.352 45.445 45.100 -0.012 0.000 0.749 49 G HN 0.117 8.254 8.290 -0.013 0.145 0.512 50 Q N -2.684 117.111 119.800 -0.008 0.000 2.301 50 Q HA 0.270 4.612 4.340 0.002 0.000 0.267 50 Q C -2.267 173.730 176.000 -0.005 0.000 1.035 50 Q CA -1.101 54.701 55.803 -0.002 0.000 0.856 50 Q CB 3.223 31.962 28.738 0.003 0.000 1.337 50 Q HN -0.677 7.553 8.270 -0.010 0.034 0.450 51 V N 0.375 120.291 119.914 0.004 0.000 2.656 51 V HA 0.349 4.465 4.120 -0.008 0.000 0.307 51 V C -2.306 173.807 176.094 0.032 0.000 1.051 51 V CA -2.577 59.727 62.300 0.006 0.000 0.893 51 V CB 3.130 34.952 31.823 -0.003 0.000 0.999 51 V HN -0.133 8.065 8.190 0.013 0.000 0.426 52 E N 6.328 126.549 120.200 0.035 0.000 2.249 52 E HA 0.441 4.830 4.350 0.065 0.000 0.263 52 E C -1.149 175.503 176.600 0.086 0.000 0.950 52 E CA -1.691 54.741 56.400 0.053 0.000 0.827 52 E CB 3.029 32.738 29.700 0.016 0.000 1.220 52 E HN 0.068 8.440 8.360 0.021 0.000 0.411 53 V N -0.008 119.973 119.914 0.112 0.000 2.760 53 V HA 0.174 4.376 4.120 0.136 0.000 0.309 53 V C -2.344 173.851 176.094 0.167 0.000 1.077 53 V CA -0.816 61.566 62.300 0.136 0.000 0.910 53 V CB 3.873 35.779 31.823 0.138 0.000 1.008 53 V HN 0.020 8.284 8.190 0.123 0.000 0.424 54 E N 6.440 126.730 120.200 0.149 0.000 2.191 54 E HA 0.427 5.034 4.350 0.427 0.000 0.263 54 E C -1.334 175.366 176.600 0.166 0.000 0.881 54 E CA -1.815 54.720 56.400 0.225 0.000 0.757 54 E CB 3.117 32.886 29.700 0.116 0.000 1.147 54 E HN -0.031 8.399 8.360 0.117 0.000 0.414 55 G N 3.818 112.723 108.800 0.175 0.000 2.321 55 G HA2 0.251 4.291 3.960 0.082 0.000 0.298 55 G HA3 0.251 4.307 3.960 0.061 -0.060 0.298 55 G C -2.629 172.298 174.900 0.045 0.000 1.385 55 G CA 0.339 45.490 45.100 0.086 0.000 0.856 55 G HN -0.127 8.310 8.290 0.245 0.000 0.584 56 L N -2.859 118.374 121.223 0.017 0.000 2.275 56 L HA 0.579 4.902 4.340 -0.028 0.000 0.288 56 L C -0.355 176.509 176.870 -0.009 0.000 1.046 56 L CA -0.746 54.088 54.840 -0.010 0.000 0.805 56 L CB 1.032 43.084 42.059 -0.012 0.000 1.193 56 L HN -0.431 7.810 8.230 0.019 0.000 0.426 57 I N 3.578 124.138 120.570 -0.016 0.000 2.379 57 I HA -0.098 4.198 4.170 -0.004 -0.128 0.290 57 I C -0.336 175.774 176.117 -0.012 0.000 1.063 57 I CA 0.539 61.834 61.300 -0.010 0.000 1.351 57 I CB 0.296 38.290 38.000 -0.009 0.000 1.410 57 I HN 0.295 8.488 8.210 -0.028 0.000 0.505 58 D N 9.500 129.895 120.400 -0.009 0.000 2.367 58 D HA 0.095 4.729 4.640 -0.011 0.000 0.207 58 D C -0.960 175.336 176.300 -0.006 0.000 1.034 58 D CA -0.581 53.414 54.000 -0.009 0.000 0.861 58 D CB 1.356 42.151 40.800 -0.009 0.000 0.943 58 D HN 0.176 8.439 8.370 -0.008 0.102 0.515 59 A N -1.819 120.999 122.820 -0.003 0.000 2.590 59 A HA 0.150 4.470 4.320 0.001 0.000 0.294 59 A C -2.871 174.719 177.584 0.010 0.000 1.046 59 A CA 0.232 52.270 52.037 0.002 0.000 0.684 59 A CB 2.076 21.077 19.000 0.001 0.000 1.279 59 A HN -0.569 7.537 8.150 -0.002 0.042 0.415 60 L N -0.344 120.890 121.223 0.017 0.000 2.436 60 L HA 0.548 5.038 4.340 0.035 -0.128 0.268 60 L C -0.924 175.975 176.870 0.049 0.000 0.974 60 L CA -0.504 54.357 54.840 0.034 0.000 0.826 60 L CB 3.735 45.813 42.059 0.031 0.000 1.291 60 L HN 0.067 8.306 8.230 0.014 0.000 0.406 61 V N 4.116 124.071 119.914 0.067 0.000 2.525 61 V HA 0.331 4.497 4.120 0.076 0.000 0.299 61 V C -2.314 173.862 176.094 0.136 0.000 1.034 61 V CA -0.615 61.732 62.300 0.077 0.000 0.863 61 V CB 3.178 35.023 31.823 0.038 0.000 0.999 61 V HN 0.073 8.304 8.190 0.068 0.000 0.423 62 Y N 7.961 128.267 120.300 0.010 0.000 2.354 62 Y HA 0.600 5.292 4.550 0.019 -0.130 0.330 62 Y C -2.035 173.879 175.900 0.023 0.000 1.011 62 Y CA -3.891 54.220 58.100 0.018 0.000 1.099 62 Y CB 1.912 40.385 38.460 0.020 0.000 1.179 62 Y HN 0.165 8.565 8.280 0.200 0.000 0.442 63 P HA 0.054 4.458 4.420 -0.028 0.000 0.263 63 P C -1.306 176.009 177.300 0.025 0.000 1.195 63 P CA -0.264 62.741 63.100 -0.159 0.000 0.762 63 P CB 0.514 32.076 31.700 -0.229 0.000 0.799 64 L N 0.799 122.134 121.223 0.188 0.000 3.064 64 L HA 0.323 4.923 4.340 0.433 0.000 0.233 64 L C -0.818 176.210 176.870 0.263 0.000 1.333 64 L CA -0.985 54.031 54.840 0.293 0.000 1.140 64 L CB -2.210 39.986 42.059 0.229 0.000 1.519 64 L HN 0.012 8.322 8.230 0.134 0.000 0.493 65 E N 1.671 121.987 120.200 0.194 0.000 2.070 65 E HA -0.277 4.192 4.350 0.198 0.000 0.249 65 E C -0.679 176.067 176.600 0.243 0.000 1.247 65 E CA 1.423 57.931 56.400 0.180 0.000 1.009 65 E CB -1.460 28.294 29.700 0.089 0.000 1.093 65 E HN 0.017 8.381 8.360 0.129 0.073 0.443 66 H N 2.765 121.931 119.070 0.160 0.000 1.910 66 H HA 0.056 4.642 4.556 0.050 0.000 0.125 66 H C -1.050 174.366 175.328 0.146 0.000 0.921 66 H CA 0.623 56.738 56.048 0.111 0.000 0.489 66 H CB 1.205 31.029 29.762 0.104 0.000 0.398 66 H HN 0.418 8.911 8.280 0.366 0.007 0.281 67 H N 2.720 121.912 119.070 0.203 0.000 2.803 67 H HA 0.004 4.576 4.556 0.026 0.000 0.330 67 H C -0.633 174.871 175.328 0.293 0.000 1.057 67 H CA 0.677 56.808 56.048 0.138 0.000 1.458 67 H CB 0.553 30.383 29.762 0.114 0.000 1.470 67 H HN -0.542 8.005 8.280 0.444 0.000 0.560 68 H N 4.335 123.140 119.070 -0.442 0.000 2.824 68 H HA 0.096 4.349 4.556 -0.505 0.000 0.238 68 H C -0.617 174.592 175.328 -0.197 0.000 0.931 68 H CA -0.179 55.644 56.048 -0.376 0.000 1.090 68 H CB 1.375 31.071 29.762 -0.110 0.000 1.433 68 H HN 0.449 8.705 8.280 -0.040 0.000 0.437 69 H N -2.214 116.851 119.070 -0.008 0.000 4.217 69 H HA -0.253 4.422 4.556 0.198 0.000 0.252 69 H C -0.348 175.099 175.328 0.199 0.000 0.576 69 H CA 0.590 56.718 56.048 0.132 0.000 0.700 69 H CB 0.042 29.886 29.762 0.137 0.000 1.103 69 H HN -0.061 8.270 8.280 0.085 0.000 0.295 70 H N 3.842 123.183 119.070 0.452 0.000 2.266 70 H HA -0.150 4.503 4.556 0.162 0.000 0.308 70 H C 0.476 175.940 175.328 0.226 0.000 1.057 70 H CA 0.850 57.050 56.048 0.254 0.000 1.330 70 H CB 0.216 30.107 29.762 0.215 0.000 1.400 70 H HN 0.294 9.197 8.280 1.038 0.000 0.503 71 H N 0.000 119.207 119.070 0.229 0.000 0.000 71 H HA 0.000 4.576 4.556 0.033 0.000 0.000 71 H CA 0.000 56.062 56.048 0.024 0.000 0.000 71 H CB 0.000 29.763 29.762 0.002 0.000 0.000 71 H HN 0.000 8.597 8.280 0.528 0.000 0.000