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 1h3h_1_A DATA FIRST_RESID 16 DATA SEQUENCE GRVRWARALY DFEALEEDEL GFRSGEVVEV LDSSNPSWWT GRLHNKLGLF DATA SEQUENCE PANYVAPMMR 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 16 G C 0.000 174.917 174.900 0.028 0.000 0.946 16 G CA 0.000 45.115 45.100 0.025 0.000 0.502 17 R N 0.831 121.357 120.500 0.043 0.000 2.625 17 R HA 0.257 4.607 4.340 0.017 0.000 0.286 17 R C -1.067 175.278 176.300 0.075 0.000 1.406 17 R CA 0.245 56.367 56.100 0.037 0.000 1.052 17 R CB 1.489 31.804 30.300 0.025 0.000 1.203 17 R HN 0.242 8.545 8.270 0.055 0.000 0.502 18 V N 1.074 121.030 119.914 0.070 0.000 2.529 18 V HA -0.098 4.144 4.120 0.204 0.000 0.292 18 V C -0.157 175.993 176.094 0.092 0.000 1.028 18 V CA -0.099 62.282 62.300 0.135 0.000 1.074 18 V CB 0.640 32.555 31.823 0.154 0.000 0.958 18 V HN 0.121 8.337 8.190 0.043 0.000 0.481 19 R N 1.180 121.804 120.500 0.207 0.000 2.481 19 R HA 0.141 4.463 4.340 -0.030 0.000 0.396 19 R C -2.106 174.063 176.300 -0.217 0.000 0.950 19 R CA -0.408 55.684 56.100 -0.013 0.000 1.095 19 R CB 0.288 30.507 30.300 -0.135 0.000 1.472 19 R HN -0.100 8.426 8.270 0.427 0.000 0.628 20 W N -0.868 120.502 121.300 0.117 0.000 3.083 20 W HA 0.486 5.360 4.660 0.023 -0.200 0.333 20 W C -1.415 175.104 176.519 0.000 0.000 1.217 20 W CA -0.800 56.568 57.345 0.038 0.000 1.170 20 W CB 4.135 33.587 29.460 -0.014 0.000 1.437 20 W HN -0.451 7.981 8.180 0.420 0.000 0.557 21 A N 1.840 124.665 122.820 0.008 0.000 2.409 21 A HA 0.542 4.730 4.320 -0.220 0.000 0.300 21 A C -2.321 175.038 177.584 -0.374 0.000 1.273 21 A CA -1.134 50.671 52.037 -0.387 0.000 0.774 21 A CB 1.400 19.639 19.000 -1.268 0.000 1.144 21 A HN 0.994 9.055 8.150 0.062 0.125 0.472 22 R N 6.408 126.739 120.500 -0.281 0.000 2.215 22 R HA 0.725 5.182 4.340 -0.291 -0.292 0.337 22 R C -1.535 174.518 176.300 -0.412 0.000 1.010 22 R CA -1.592 54.333 56.100 -0.292 0.000 0.871 22 R CB 1.865 32.060 30.300 -0.176 0.000 1.134 22 R HN 0.012 8.057 8.270 -0.184 0.115 0.477 23 A N 7.078 129.573 122.820 -0.542 0.000 2.396 23 A HA 0.138 4.147 4.320 -0.519 0.000 0.279 23 A C -1.266 176.107 177.584 -0.352 0.000 1.165 23 A CA -0.625 51.106 52.037 -0.511 0.000 0.824 23 A CB 0.556 19.226 19.000 -0.551 0.000 1.100 23 A HN 0.133 7.962 8.150 -0.535 0.000 0.516 24 L N 2.322 123.239 121.223 -0.510 0.000 2.446 24 L HA -0.053 4.004 4.340 -0.471 0.000 0.219 24 L C -0.472 175.909 176.870 -0.814 0.000 1.116 24 L CA 1.557 55.950 54.840 -0.745 0.000 0.844 24 L CB 0.032 41.436 42.059 -1.093 0.000 0.970 24 L HN 0.561 8.475 8.230 -0.528 0.000 0.457 25 Y N -6.172 114.091 120.300 -0.062 0.000 2.705 25 Y HA 0.165 4.738 4.550 0.038 0.000 0.332 25 Y C 0.054 176.108 175.900 0.255 0.000 1.157 25 Y CA -2.933 55.193 58.100 0.043 0.000 1.091 25 Y CB 2.116 40.524 38.460 -0.086 0.000 1.301 25 Y HN -0.880 7.155 8.280 -0.331 0.046 0.488 26 D N -0.054 120.636 120.400 0.484 0.000 2.243 26 D HA -0.167 4.718 4.640 0.407 0.000 0.237 26 D C -0.297 176.339 176.300 0.560 0.000 1.364 26 D CA 0.656 54.906 54.000 0.417 0.000 0.927 26 D CB 1.027 41.940 40.800 0.189 0.000 1.216 26 D HN -0.070 8.566 8.370 0.444 0.000 0.517 27 F N -3.184 116.951 119.950 0.309 0.000 2.425 27 F HA 0.261 5.097 4.527 0.515 0.000 0.331 27 F C -0.516 175.260 175.800 -0.040 0.000 1.085 27 F CA -1.186 56.936 58.000 0.204 0.000 1.028 27 F CB 1.863 40.825 39.000 -0.063 0.000 1.177 27 F HN -0.459 8.007 8.300 0.277 0.000 0.487 28 E N -0.148 120.009 120.200 -0.072 0.000 2.444 28 E HA -0.019 4.116 4.350 -0.359 0.000 0.191 28 E C -0.883 175.800 176.600 0.137 0.000 1.041 28 E CA -0.124 56.162 56.400 -0.191 0.000 0.883 28 E CB -0.076 29.436 29.700 -0.313 0.000 1.024 28 E HN 0.377 8.812 8.360 0.125 0.000 0.470 29 A N 0.097 123.163 122.820 0.411 0.000 2.489 29 A HA 0.005 4.818 4.320 0.456 -0.219 0.289 29 A C 0.064 177.854 177.584 0.344 0.000 1.216 29 A CA 0.588 52.886 52.037 0.435 0.000 0.883 29 A CB -0.593 18.590 19.000 0.305 0.000 1.110 29 A HN -0.249 8.220 8.150 0.659 0.077 0.523 30 L N 1.422 122.756 121.223 0.185 0.000 2.590 30 L HA 0.249 4.662 4.340 0.121 0.000 0.227 30 L C 0.315 177.215 176.870 0.051 0.000 1.099 30 L CA 0.172 55.070 54.840 0.096 0.000 0.872 30 L CB 0.005 42.085 42.059 0.036 0.000 1.088 30 L HN 0.040 8.539 8.230 0.191 -0.154 0.479 31 E N 0.230 120.444 120.200 0.023 0.000 2.267 31 E HA 0.104 4.437 4.350 -0.028 0.000 0.258 31 E C -0.256 176.342 176.600 -0.003 0.000 1.074 31 E CA -0.729 55.655 56.400 -0.026 0.000 0.915 31 E CB 1.042 30.678 29.700 -0.107 0.000 1.186 31 E HN -0.479 8.181 8.360 0.046 -0.272 0.439 32 E N 0.267 120.456 120.200 -0.019 0.000 2.190 32 E HA -0.185 4.162 4.350 -0.005 0.000 0.191 32 E C -0.284 176.306 176.600 -0.016 0.000 0.978 32 E CA 2.152 58.544 56.400 -0.013 0.000 0.839 32 E CB -0.040 29.651 29.700 -0.015 0.000 0.787 32 E HN 0.434 8.774 8.360 -0.033 0.000 0.473 33 D N -2.653 117.731 120.400 -0.028 0.000 2.352 33 D HA -0.094 4.540 4.640 -0.011 0.000 0.232 33 D C -0.375 175.926 176.300 0.002 0.000 1.055 33 D CA 0.311 54.299 54.000 -0.020 0.000 0.891 33 D CB -0.411 40.366 40.800 -0.038 0.000 0.897 33 D HN 0.247 8.592 8.370 -0.043 0.000 0.529 34 E N -0.567 119.640 120.200 0.012 0.000 2.405 34 E HA 0.088 4.615 4.350 0.120 -0.104 0.249 34 E C -1.440 175.181 176.600 0.035 0.000 1.028 34 E CA -0.863 55.583 56.400 0.077 0.000 0.897 34 E CB 2.211 31.990 29.700 0.130 0.000 1.262 34 E HN -0.917 7.325 8.360 -0.002 0.116 0.442 35 L N -0.530 120.709 121.223 0.026 0.000 2.408 35 L HA 0.347 4.598 4.340 -0.149 0.000 0.268 35 L C -2.192 174.438 176.870 -0.399 0.000 0.986 35 L CA -0.747 54.012 54.840 -0.135 0.000 0.820 35 L CB 3.910 45.934 42.059 -0.058 0.000 1.303 35 L HN 0.601 8.818 8.230 0.127 0.089 0.411 36 G N 1.749 110.171 108.800 -0.630 0.000 2.470 36 G HA2 0.327 3.022 3.960 -2.108 0.000 0.320 36 G HA3 0.327 3.725 3.960 -0.937 0.000 0.320 36 G C -1.685 172.756 174.900 -0.765 0.000 1.245 36 G CA -0.748 43.671 45.100 -1.134 0.000 0.935 36 G HN -0.044 7.943 8.290 -0.505 0.000 0.476 37 F N 1.590 121.509 119.950 -0.053 0.000 2.671 37 F HA 0.340 4.841 4.527 -0.043 0.000 0.373 37 F C -2.382 173.531 175.800 0.188 0.000 1.122 37 F CA -3.101 54.916 58.000 0.028 0.000 1.082 37 F CB 2.371 41.382 39.000 0.017 0.000 1.399 37 F HN -0.350 7.453 8.300 -0.828 0.000 0.509 38 R N -4.450 116.298 120.500 0.414 0.000 2.905 38 R HA 0.353 4.941 4.340 0.412 0.000 0.260 38 R C -0.870 175.538 176.300 0.180 0.000 1.086 38 R CA -2.162 54.126 56.100 0.313 0.000 0.978 38 R CB 3.234 33.667 30.300 0.221 0.000 1.215 38 R HN -0.098 8.372 8.270 0.333 0.000 0.480 39 S N -0.063 115.720 115.700 0.139 0.000 2.558 39 S HA -0.308 4.260 4.470 -0.002 -0.099 0.293 39 S C 1.256 175.850 174.600 -0.009 0.000 1.292 39 S CA 1.339 59.563 58.200 0.041 0.000 1.063 39 S CB 0.050 63.281 63.200 0.052 0.000 0.831 39 S HN 0.155 8.569 8.310 0.172 0.000 0.499 40 G N 4.193 112.944 108.800 -0.082 0.000 2.372 40 G HA2 -0.385 3.537 3.960 -0.064 0.000 0.297 40 G HA3 -0.385 3.500 3.960 -0.125 0.000 0.297 40 G C -1.063 173.799 174.900 -0.064 0.000 1.005 40 G CA 0.716 45.764 45.100 -0.086 0.000 1.173 40 G HN 0.235 8.444 8.290 -0.135 0.000 0.511 41 E N -0.071 120.075 120.200 -0.090 0.000 2.288 41 E HA 0.421 4.746 4.350 -0.042 0.000 0.268 41 E C -1.855 174.676 176.600 -0.115 0.000 0.885 41 E CA -1.657 54.704 56.400 -0.066 0.000 0.767 41 E CB 3.696 33.399 29.700 0.005 0.000 1.220 41 E HN -0.686 7.590 8.360 -0.140 0.000 0.427 42 V N 2.460 122.324 119.914 -0.084 0.000 2.459 42 V HA 0.099 4.180 4.120 -0.065 0.000 0.295 42 V C -1.114 174.985 176.094 0.009 0.000 1.029 42 V CA -1.353 60.918 62.300 -0.049 0.000 0.874 42 V CB 0.912 32.702 31.823 -0.056 0.000 0.985 42 V HN 0.253 8.397 8.190 -0.077 0.000 0.438 43 V N 5.140 125.105 119.914 0.086 0.000 2.735 43 V HA 0.255 4.392 4.120 0.029 0.000 0.310 43 V C -1.591 174.561 176.094 0.096 0.000 1.061 43 V CA -2.505 59.830 62.300 0.059 0.000 0.913 43 V CB 3.591 35.392 31.823 -0.036 0.000 1.005 43 V HN -0.205 8.038 8.190 0.088 0.000 0.428 44 E N 6.312 126.408 120.200 -0.174 0.000 2.089 44 E HA 0.207 3.577 4.350 -1.633 0.000 0.284 44 E C -1.288 175.029 176.600 -0.471 0.000 1.023 44 E CA -1.237 54.684 56.400 -0.797 0.000 0.819 44 E CB 1.431 30.676 29.700 -0.757 0.000 1.076 44 E HN -0.061 8.240 8.360 -0.097 0.000 0.396 45 V N 7.533 127.162 119.914 -0.475 0.000 2.583 45 V HA -0.147 4.000 4.120 0.045 0.000 0.287 45 V C -0.441 175.551 176.094 -0.169 0.000 1.051 45 V CA 0.800 63.030 62.300 -0.116 0.000 1.010 45 V CB 0.547 32.436 31.823 0.109 0.000 0.988 45 V HN 0.495 8.140 8.190 -0.752 0.093 0.478 46 L N 6.266 127.464 121.223 -0.042 0.000 2.515 46 L HA 0.036 4.309 4.340 -0.112 0.000 0.223 46 L C -0.001 176.843 176.870 -0.043 0.000 1.079 46 L CA 0.446 55.251 54.840 -0.059 0.000 0.857 46 L CB 1.184 43.229 42.059 -0.023 0.000 1.050 46 L HN 0.057 8.320 8.230 0.056 0.000 0.476 47 D N -2.064 118.332 120.400 -0.006 0.000 2.337 47 D HA 0.186 4.764 4.640 -0.103 0.000 0.238 47 D C -0.885 175.338 176.300 -0.128 0.000 1.331 47 D CA -0.000 53.968 54.000 -0.054 0.000 0.967 47 D CB 1.507 42.305 40.800 -0.004 0.000 1.382 47 D HN -0.345 8.064 8.370 0.066 0.000 0.549 48 S N 1.399 116.863 115.700 -0.394 0.000 2.631 48 S HA -0.044 3.644 4.470 -1.303 0.000 0.217 48 S C 0.323 174.188 174.600 -1.225 0.000 0.958 48 S CA 0.127 57.621 58.200 -1.177 0.000 0.920 48 S CB -0.220 62.215 63.200 -1.275 0.000 0.776 48 S HN 0.051 8.167 8.310 -0.323 0.000 0.517 49 S N 3.731 119.127 115.700 -0.506 0.000 2.430 49 S HA -0.038 4.253 4.470 -0.298 0.000 0.282 49 S C -1.278 173.264 174.600 -0.096 0.000 1.186 49 S CA 1.655 59.691 58.200 -0.273 0.000 1.060 49 S CB 0.110 63.229 63.200 -0.136 0.000 0.966 49 S HN -0.768 7.395 8.310 -0.339 -0.057 0.501 50 N N 3.924 122.643 118.700 0.032 0.000 5.297 50 N HA 0.010 4.849 4.740 0.164 0.000 0.192 50 N C -2.480 173.261 175.510 0.386 0.000 1.119 50 N CA 0.324 53.528 53.050 0.256 0.000 0.829 50 N CB 1.292 40.037 38.487 0.430 0.000 1.577 50 N HN -0.487 7.877 8.380 -0.027 0.000 0.541 51 P HA 0.377 4.934 4.420 0.229 0.000 0.261 51 P C -1.466 175.920 177.300 0.144 0.000 1.352 51 P CA 0.872 64.096 63.100 0.206 0.000 0.891 51 P CB 0.559 32.336 31.700 0.128 0.000 1.383 52 S N -3.363 112.405 115.700 0.114 0.000 5.659 52 S HA 0.087 4.417 4.470 -0.232 0.000 0.135 52 S C -1.620 172.731 174.600 -0.414 0.000 1.128 52 S CA 0.982 59.106 58.200 -0.127 0.000 1.392 52 S CB 0.708 63.928 63.200 0.033 0.000 1.926 52 S HN -0.090 8.286 8.310 0.246 0.082 0.537 53 W N 2.151 123.328 121.300 -0.205 0.000 2.316 53 W HA 0.173 4.694 4.660 -0.480 -0.149 0.308 53 W C -0.111 176.377 176.519 -0.052 0.000 1.106 53 W CA -0.459 56.732 57.345 -0.257 0.000 1.262 53 W CB 1.007 30.395 29.460 -0.119 0.000 1.233 53 W HN -0.509 7.842 8.180 0.284 0.000 0.447 54 W N 4.355 125.512 121.300 -0.237 0.000 2.627 54 W HA 0.296 4.946 4.660 -0.016 0.000 0.339 54 W C -0.408 176.118 176.519 0.013 0.000 1.058 54 W CA -3.317 53.948 57.345 -0.133 0.000 1.223 54 W CB 1.634 30.991 29.460 -0.172 0.000 1.389 54 W HN 0.050 7.801 8.180 -0.716 0.000 0.541 55 T N 4.069 118.819 114.554 0.326 0.000 2.728 55 T HA 0.136 4.664 4.350 0.298 0.000 0.296 55 T C -0.864 174.007 174.700 0.285 0.000 0.940 55 T CA 0.430 62.692 62.100 0.270 0.000 1.013 55 T CB -0.158 68.807 68.868 0.162 0.000 0.912 55 T HN -0.106 8.304 8.240 0.282 0.000 0.484 56 G N 3.515 112.517 108.800 0.337 0.000 2.975 56 G HA2 0.922 5.075 3.960 0.321 0.000 0.291 56 G HA3 0.922 5.044 3.960 0.145 -0.075 0.291 56 G C -3.165 171.823 174.900 0.146 0.000 1.334 56 G CA -0.686 44.559 45.100 0.242 0.000 0.843 56 G HN -0.013 8.503 8.290 0.376 0.000 0.548 57 R N -3.173 117.366 120.500 0.065 0.000 2.566 57 R HA 0.680 5.149 4.340 0.058 -0.095 0.271 57 R C -2.487 173.823 176.300 0.017 0.000 1.071 57 R CA -0.898 55.226 56.100 0.039 0.000 0.915 57 R CB 3.512 33.825 30.300 0.022 0.000 1.228 57 R HN 0.272 8.555 8.270 0.021 0.000 0.449 58 L N 3.610 124.853 121.223 0.033 0.000 2.255 58 L HA 0.361 4.696 4.340 -0.009 0.000 0.289 58 L C -0.439 176.486 176.870 0.092 0.000 1.046 58 L CA -0.551 54.306 54.840 0.028 0.000 0.816 58 L CB 2.186 44.274 42.059 0.049 0.000 1.197 58 L HN 0.188 8.439 8.230 0.034 0.000 0.427 59 H N 5.069 124.167 119.070 0.047 0.000 1.885 59 H HA -0.294 4.294 4.556 0.054 0.000 0.090 59 H C -0.129 175.214 175.328 0.024 0.000 0.597 59 H CA 3.139 59.211 56.048 0.040 0.000 1.852 59 H CB -1.110 28.671 29.762 0.032 0.000 2.184 59 H HN 0.687 8.922 8.280 -0.076 0.000 0.953 60 N N 0.314 119.118 118.700 0.173 0.000 2.116 60 N HA 0.174 4.957 4.740 0.071 0.000 0.230 60 N C -1.745 173.796 175.510 0.051 0.000 1.326 60 N CA 0.235 53.334 53.050 0.081 0.000 0.867 60 N CB 2.599 41.117 38.487 0.051 0.000 1.174 60 N HN 0.092 8.578 8.380 0.205 0.016 0.506 61 K N 1.067 121.499 120.400 0.054 0.000 2.213 61 K HA 0.231 4.561 4.320 0.016 0.000 0.270 61 K C -1.794 174.820 176.600 0.023 0.000 1.002 61 K CA -0.803 55.498 56.287 0.024 0.000 0.868 61 K CB 1.396 33.899 32.500 0.005 0.000 1.093 61 K HN -0.022 8.167 8.250 0.083 0.111 0.454 62 L N 2.379 123.614 121.223 0.020 0.000 2.295 62 L HA 0.314 4.794 4.340 0.043 -0.114 0.285 62 L C 0.257 177.150 176.870 0.037 0.000 1.035 62 L CA -0.686 54.173 54.840 0.033 0.000 0.806 62 L CB 1.206 43.282 42.059 0.028 0.000 1.214 62 L HN 0.367 8.605 8.230 0.014 0.000 0.426 63 G N 1.697 110.540 108.800 0.073 0.000 2.387 63 G HA2 0.278 4.422 3.960 0.060 0.000 0.294 63 G HA3 0.278 4.423 3.960 0.076 -0.139 0.294 63 G C -2.338 172.677 174.900 0.192 0.000 1.509 63 G CA 0.231 45.386 45.100 0.092 0.000 0.806 63 G HN 0.475 8.822 8.290 0.095 0.000 0.546 64 L N -1.303 120.060 121.223 0.233 0.000 2.453 64 L HA 0.559 5.266 4.340 0.390 -0.133 0.261 64 L C -0.593 176.627 176.870 0.583 0.000 1.179 64 L CA 0.038 55.120 54.840 0.405 0.000 0.813 64 L CB 0.605 42.887 42.059 0.372 0.000 1.110 64 L HN -0.301 8.026 8.230 0.160 0.000 0.466 65 F N -3.669 116.502 119.950 0.370 0.000 2.643 65 F HA 0.685 5.217 4.527 0.008 0.000 0.314 65 F C -3.162 172.252 175.800 -0.643 0.000 1.096 65 F CA -3.211 54.789 58.000 0.001 0.000 0.953 65 F CB 2.276 41.404 39.000 0.214 0.000 1.345 65 F HN 0.512 8.978 8.300 0.277 0.000 0.468 66 P HA 0.185 3.475 4.420 -1.883 0.000 0.284 66 P C -0.920 176.013 177.300 -0.612 0.000 1.343 66 P CA -0.605 61.851 63.100 -1.073 0.000 0.826 66 P CB -0.470 30.907 31.700 -0.539 0.000 0.956 67 A N 4.752 126.874 122.820 -1.162 0.000 2.172 67 A HA -0.309 3.674 4.320 -0.562 0.000 0.216 67 A C 0.315 177.596 177.584 -0.505 0.000 1.154 67 A CA 2.385 53.787 52.037 -1.059 0.000 0.701 67 A CB -0.146 17.495 19.000 -2.266 0.000 0.789 67 A HN -0.190 7.101 8.150 -1.432 0.000 0.465 68 N N -3.924 114.557 118.700 -0.364 0.000 2.368 68 N HA -0.199 4.451 4.740 -0.150 0.000 0.176 68 N C 0.946 176.462 175.510 0.009 0.000 1.021 68 N CA 1.611 54.569 53.050 -0.152 0.000 0.888 68 N CB -0.006 38.406 38.487 -0.125 0.000 0.995 68 N HN -0.162 7.857 8.380 -0.481 0.072 0.437 69 Y N -2.199 118.050 120.300 -0.085 0.000 2.220 69 Y HA -0.146 4.453 4.550 0.082 0.000 0.291 69 Y C -0.368 175.568 175.900 0.061 0.000 1.129 69 Y CA 2.455 60.587 58.100 0.053 0.000 1.161 69 Y CB 1.456 39.983 38.460 0.111 0.000 0.997 69 Y HN -0.831 7.402 8.280 0.083 0.097 0.522 70 V N -6.604 113.372 119.914 0.104 0.000 2.960 70 V HA 0.368 4.393 4.120 -0.158 0.000 0.315 70 V C -2.499 173.574 176.094 -0.035 0.000 1.087 70 V CA -3.187 59.061 62.300 -0.086 0.000 0.982 70 V CB 3.401 35.008 31.823 -0.361 0.000 1.039 70 V HN -0.727 7.576 8.190 0.188 0.000 0.437 71 A N 0.745 123.522 122.820 -0.071 0.000 2.380 71 A HA 0.690 5.052 4.320 0.070 0.000 0.315 71 A C -2.299 175.314 177.584 0.048 0.000 1.101 71 A CA -3.318 48.729 52.037 0.017 0.000 0.771 71 A CB 0.909 19.909 19.000 0.001 0.000 1.287 71 A HN -0.178 7.887 8.150 -0.142 0.000 0.436 72 P HA -0.062 4.652 4.420 0.258 -0.139 0.278 72 P C -1.271 176.087 177.300 0.098 0.000 1.270 72 P CA -0.229 63.001 63.100 0.216 0.000 0.800 72 P CB 0.630 32.513 31.700 0.305 0.000 1.142 73 M N -0.188 119.462 119.600 0.084 0.000 2.134 73 M HA 0.126 4.572 4.480 -0.056 0.000 0.249 73 M C -1.460 174.748 176.300 -0.155 0.000 0.955 73 M CA -0.412 54.842 55.300 -0.077 0.000 1.037 73 M CB 1.492 33.988 32.600 -0.174 0.000 2.110 73 M HN 0.085 8.502 8.290 0.211 0.000 0.449 74 M N 7.001 126.557 119.600 -0.074 0.000 2.266 74 M HA 0.062 4.511 4.480 -0.053 0.000 0.340 74 M C -0.814 175.409 176.300 -0.129 0.000 1.486 74 M CA 0.911 56.169 55.300 -0.070 0.000 1.209 74 M CB -0.659 31.934 32.600 -0.012 0.000 1.714 74 M HN 0.246 8.514 8.290 -0.037 0.000 0.459 75 R N 0.000 120.382 120.500 -0.197 0.000 0.000 75 R HA 0.000 4.251 4.340 -0.149 0.000 0.000 75 R CA 0.000 55.986 56.100 -0.190 0.000 0.000 75 R CB 0.000 30.118 30.300 -0.304 0.000 0.000 75 R HN 0.000 8.127 8.270 -0.239 0.000 0.000