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 2nwm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKAARLKFDF QAQSPKELTL QKGDIVYIHK EVDKNWLEGE HHGRLGIFPA DATA SEQUENCE NYVEVLPLE 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 0 M HA 0.000 4.498 4.480 0.030 0.000 0.227 0 M C 0.000 176.335 176.300 0.058 0.000 1.140 0 M CA 0.000 55.342 55.300 0.070 0.000 0.988 0 M CB 0.000 32.648 32.600 0.080 0.000 1.302 1 K N -0.796 119.622 120.400 0.030 0.000 6.691 1 K HA -0.289 4.029 4.320 -0.002 0.000 0.741 1 K C -2.630 173.963 176.600 -0.012 0.000 2.096 1 K CA 0.556 56.847 56.287 0.007 0.000 1.671 1 K CB 0.412 32.915 32.500 0.006 0.000 1.891 1 K HN -0.070 8.198 8.250 0.030 0.000 0.314 2 A N 2.363 125.149 122.820 -0.058 0.000 2.337 2 A HA 0.615 4.845 4.320 -0.150 0.000 0.331 2 A C -1.668 175.865 177.584 -0.085 0.000 1.137 2 A CA -1.120 50.836 52.037 -0.136 0.000 0.807 2 A CB 2.714 21.559 19.000 -0.258 0.000 1.250 2 A HN 0.019 8.142 8.150 -0.046 0.000 0.468 3 A N 0.449 123.222 122.820 -0.079 0.000 2.427 3 A HA 0.373 4.685 4.320 -0.015 0.000 0.298 3 A C -2.590 174.985 177.584 -0.016 0.000 1.036 3 A CA -0.570 51.460 52.037 -0.012 0.000 0.701 3 A CB 3.359 22.394 19.000 0.058 0.000 1.250 3 A HN -0.194 7.883 8.150 -0.121 0.000 0.412 4 R N 4.008 124.500 120.500 -0.014 0.000 2.294 4 R HA 0.490 4.944 4.340 -0.053 -0.146 0.319 4 R C -0.755 175.543 176.300 -0.003 0.000 0.984 4 R CA -1.438 54.643 56.100 -0.032 0.000 0.861 4 R CB 2.287 32.555 30.300 -0.052 0.000 1.104 4 R HN 0.282 8.548 8.270 -0.007 0.000 0.451 5 L N 5.452 126.662 121.223 -0.021 0.000 2.485 5 L HA -0.115 4.256 4.340 0.051 0.000 0.275 5 L C -0.595 176.233 176.870 -0.069 0.000 1.207 5 L CA 1.557 56.386 54.840 -0.018 0.000 0.855 5 L CB 1.009 43.021 42.059 -0.078 0.000 1.114 5 L HN 0.634 8.837 8.230 -0.044 0.000 0.485 6 K N 3.047 123.382 120.400 -0.107 0.000 2.501 6 K HA 0.250 4.337 4.320 -0.389 0.000 0.204 6 K C -1.305 174.655 176.600 -1.066 0.000 1.067 6 K CA -0.585 55.376 56.287 -0.543 0.000 1.060 6 K CB 1.439 33.537 32.500 -0.669 0.000 0.873 6 K HN 0.170 8.479 8.250 0.099 0.000 0.540 7 F N -2.308 117.652 119.950 0.016 0.000 2.605 7 F HA 0.055 4.596 4.527 0.024 0.000 0.320 7 F C -2.681 173.286 175.800 0.279 0.000 1.159 7 F CA -1.470 56.560 58.000 0.051 0.000 0.999 7 F CB 3.295 42.142 39.000 -0.256 0.000 1.258 7 F HN -0.631 7.739 8.300 0.117 0.000 0.464 8 D N 0.604 121.227 120.400 0.371 0.000 2.451 8 D HA -0.305 4.459 4.640 0.207 0.000 0.254 8 D C -1.731 174.841 176.300 0.452 0.000 1.204 8 D CA 0.740 54.920 54.000 0.301 0.000 0.896 8 D CB -0.427 40.479 40.800 0.177 0.000 1.136 8 D HN -0.094 8.439 8.370 0.273 0.000 0.499 9 F N 4.139 124.126 119.950 0.062 0.000 2.508 9 F HA 0.344 4.732 4.527 -0.233 0.000 0.325 9 F C -2.085 173.636 175.800 -0.131 0.000 1.090 9 F CA -1.107 56.772 58.000 -0.202 0.000 0.945 9 F CB 3.998 42.676 39.000 -0.537 0.000 1.156 9 F HN -0.465 7.979 8.300 0.241 0.000 0.463 10 Q N 5.929 125.224 119.800 -0.842 0.000 2.331 10 Q HA 0.209 4.345 4.340 -0.339 0.000 0.267 10 Q C -1.421 174.124 176.000 -0.759 0.000 1.006 10 Q CA -2.138 53.321 55.803 -0.574 0.000 0.818 10 Q CB 2.516 31.057 28.738 -0.327 0.000 1.276 10 Q HN 0.155 7.714 8.270 -1.184 0.000 0.450 11 A N 6.870 129.460 122.820 -0.385 0.000 2.520 11 A HA -0.088 4.308 4.320 -0.198 -0.195 0.245 11 A C -0.237 177.258 177.584 -0.148 0.000 1.072 11 A CA 0.315 52.230 52.037 -0.203 0.000 0.761 11 A CB 0.799 19.770 19.000 -0.049 0.000 1.004 11 A HN 0.631 8.630 8.150 -0.251 0.000 0.499 12 Q N 2.775 122.536 119.800 -0.065 0.000 2.394 12 Q HA -0.019 4.288 4.340 -0.056 0.000 0.218 12 Q C 0.478 176.502 176.000 0.040 0.000 0.907 12 Q CA 0.517 56.308 55.803 -0.020 0.000 0.919 12 Q CB 0.841 29.580 28.738 0.002 0.000 1.051 12 Q HN 0.168 8.652 8.270 0.005 -0.211 0.538 13 S N 1.150 116.911 115.700 0.101 0.000 2.593 13 S HA 0.414 4.932 4.470 0.080 0.000 0.297 13 S C -1.398 173.246 174.600 0.074 0.000 1.112 13 S CA -3.328 54.938 58.200 0.110 0.000 1.043 13 S CB 0.922 64.242 63.200 0.200 0.000 1.054 13 S HN -0.638 7.759 8.310 0.145 0.000 0.516 14 P HA -0.209 4.224 4.420 0.023 0.000 0.219 14 P C 0.488 177.804 177.300 0.026 0.000 1.146 14 P CA 1.926 65.045 63.100 0.032 0.000 0.808 14 P CB 0.284 32.001 31.700 0.028 0.000 0.779 15 K N -5.417 115.004 120.400 0.034 0.000 2.243 15 K HA -0.154 4.159 4.320 -0.011 0.000 0.201 15 K C 0.508 177.089 176.600 -0.033 0.000 1.051 15 K CA 0.882 57.166 56.287 -0.005 0.000 0.970 15 K CB 0.092 32.584 32.500 -0.013 0.000 0.755 15 K HN 0.182 8.434 8.250 0.061 0.035 0.465 16 E N -1.984 118.224 120.200 0.014 0.000 2.392 16 E HA -0.196 4.226 4.350 -0.048 -0.100 0.256 16 E C -0.621 176.008 176.600 0.049 0.000 1.145 16 E CA 0.609 57.032 56.400 0.038 0.000 0.929 16 E CB 0.851 30.655 29.700 0.173 0.000 0.998 16 E HN -0.580 7.701 8.360 0.064 0.117 0.442 17 L N 1.960 123.237 121.223 0.091 0.000 2.386 17 L HA 0.308 4.675 4.340 0.044 0.000 0.271 17 L C -1.274 175.640 176.870 0.075 0.000 0.993 17 L CA -0.798 54.087 54.840 0.075 0.000 0.819 17 L CB 3.196 45.308 42.059 0.088 0.000 1.294 17 L HN -0.308 8.011 8.230 0.148 0.000 0.414 18 T N 6.443 121.007 114.554 0.017 0.000 2.743 18 T HA 0.157 4.481 4.350 -0.043 0.000 0.293 18 T C -0.760 173.940 174.700 -0.001 0.000 0.945 18 T CA 0.401 62.487 62.100 -0.023 0.000 1.030 18 T CB 0.011 68.844 68.868 -0.058 0.000 0.912 18 T HN 0.074 8.322 8.240 0.013 0.000 0.483 19 L N 2.515 123.734 121.223 -0.007 0.000 2.482 19 L HA 0.507 4.846 4.340 -0.002 0.000 0.263 19 L C -2.338 174.528 176.870 -0.006 0.000 0.957 19 L CA -0.831 53.999 54.840 -0.017 0.000 0.836 19 L CB 2.772 44.800 42.059 -0.052 0.000 1.324 19 L HN -0.239 7.994 8.230 0.004 0.000 0.406 20 Q N 1.375 121.177 119.800 0.003 0.000 2.199 20 Q HA 0.154 4.527 4.340 0.054 0.000 0.232 20 Q C -0.906 175.092 176.000 -0.002 0.000 0.969 20 Q CA -1.522 54.293 55.803 0.020 0.000 0.925 20 Q CB 3.121 31.868 28.738 0.015 0.000 1.198 20 Q HN 0.204 8.583 8.270 -0.000 -0.110 0.494 21 K N -0.581 119.818 120.400 -0.002 0.000 2.542 21 K HA -0.569 3.742 4.320 -0.056 -0.025 0.276 21 K C 1.025 177.594 176.600 -0.050 0.000 0.963 21 K CA 2.409 58.666 56.287 -0.049 0.000 0.975 21 K CB -0.535 31.911 32.500 -0.090 0.000 0.901 21 K HN 0.396 8.659 8.250 0.022 0.000 0.506 22 G N 2.252 111.014 108.800 -0.064 0.000 2.241 22 G HA2 -0.494 3.431 3.960 -0.058 0.000 0.244 22 G HA3 -0.494 3.440 3.960 -0.043 0.000 0.244 22 G C -0.619 174.253 174.900 -0.046 0.000 0.998 22 G CA -0.150 44.918 45.100 -0.052 0.000 0.621 22 G HN 0.484 8.726 8.290 -0.080 0.000 0.519 23 D N 2.681 123.053 120.400 -0.048 0.000 2.308 23 D HA 0.111 4.729 4.640 -0.036 0.000 0.251 23 D C -1.489 174.761 176.300 -0.084 0.000 1.127 23 D CA 0.967 54.937 54.000 -0.051 0.000 0.876 23 D CB 1.227 42.002 40.800 -0.042 0.000 1.176 23 D HN -0.486 7.761 8.370 -0.049 0.094 0.446 24 I N 4.097 124.594 120.570 -0.122 0.000 2.404 24 I HA 0.490 4.736 4.170 -0.145 -0.162 0.293 24 I C -1.229 174.680 176.117 -0.346 0.000 0.992 24 I CA -2.005 59.180 61.300 -0.192 0.000 1.149 24 I CB 2.618 40.500 38.000 -0.196 0.000 1.315 24 I HN 0.165 8.313 8.210 -0.103 0.000 0.446 25 V N 3.038 122.777 119.914 -0.290 0.000 3.040 25 V HA 0.475 4.302 4.120 -0.489 0.000 0.312 25 V C -1.926 174.051 176.094 -0.195 0.000 1.115 25 V CA -2.997 59.147 62.300 -0.260 0.000 0.998 25 V CB 2.726 34.529 31.823 -0.033 0.000 1.042 25 V HN -0.153 7.923 8.190 -0.191 0.000 0.433 26 Y N 0.491 120.782 120.300 -0.014 0.000 2.454 26 Y HA 0.115 4.692 4.550 0.045 0.000 0.345 26 Y C 0.004 175.956 175.900 0.087 0.000 0.970 26 Y CA -1.147 56.989 58.100 0.060 0.000 1.204 26 Y CB -0.775 37.749 38.460 0.108 0.000 1.122 26 Y HN -0.229 8.321 8.280 0.449 0.000 0.514 27 I N 1.970 122.637 120.570 0.161 0.000 2.474 27 I HA -0.060 4.185 4.170 0.126 0.000 0.287 27 I C 0.048 176.283 176.117 0.197 0.000 1.048 27 I CA -1.550 59.829 61.300 0.132 0.000 1.383 27 I CB -0.743 37.285 38.000 0.047 0.000 1.412 27 I HN 0.048 8.312 8.210 0.089 0.000 0.531 28 H N 7.555 126.647 119.070 0.036 0.000 2.337 28 H HA -0.039 4.544 4.556 0.045 0.000 0.311 28 H C 0.223 175.558 175.328 0.012 0.000 1.054 28 H CA 1.756 57.822 56.048 0.030 0.000 1.385 28 H CB 1.756 31.532 29.762 0.022 0.000 1.437 28 H HN 0.366 8.777 8.280 0.218 0.000 0.553 29 K N -0.587 119.878 120.400 0.109 0.000 2.375 29 K HA 0.291 4.617 4.320 0.008 0.000 0.249 29 K C -1.827 174.780 176.600 0.012 0.000 0.942 29 K CA -1.331 54.977 56.287 0.036 0.000 0.806 29 K CB 1.816 34.340 32.500 0.040 0.000 1.227 29 K HN -0.443 7.891 8.250 0.140 0.000 0.430 30 E N 1.918 122.117 120.200 -0.001 0.000 2.081 30 E HA 0.182 4.515 4.350 -0.028 0.000 0.281 30 E C -0.571 176.026 176.600 -0.005 0.000 0.986 30 E CA -0.850 55.542 56.400 -0.013 0.000 0.796 30 E CB 0.194 29.887 29.700 -0.013 0.000 1.085 30 E HN 0.258 8.618 8.360 -0.001 0.000 0.398 31 V N 5.600 125.511 119.914 -0.006 0.000 2.284 31 V HA 0.100 4.231 4.120 0.018 0.000 0.260 31 V C -0.187 175.921 176.094 0.022 0.000 1.084 31 V CA -2.293 60.018 62.300 0.018 0.000 0.894 31 V CB -1.364 30.484 31.823 0.041 0.000 1.119 31 V HN 0.367 8.542 8.190 -0.025 0.000 0.484 32 D N 5.525 125.933 120.400 0.014 0.000 2.384 32 D HA -0.310 4.333 4.640 0.005 0.000 0.222 32 D C 0.515 176.825 176.300 0.016 0.000 0.976 32 D CA 2.403 56.408 54.000 0.010 0.000 0.915 32 D CB -0.366 40.436 40.800 0.004 0.000 0.896 32 D HN 0.015 8.391 8.370 0.011 0.000 0.523 33 K N -3.447 116.971 120.400 0.030 0.000 2.286 33 K HA -0.258 4.069 4.320 0.013 0.000 0.203 33 K C 0.512 177.123 176.600 0.017 0.000 1.045 33 K CA 1.241 57.545 56.287 0.028 0.000 0.935 33 K CB -0.296 32.234 32.500 0.050 0.000 0.737 33 K HN -0.159 8.034 8.250 0.037 0.079 0.460 34 N N -3.973 114.750 118.700 0.038 0.000 3.247 34 N HA -0.194 4.554 4.740 0.014 0.000 0.220 34 N C -2.454 173.123 175.510 0.113 0.000 1.027 34 N CA 0.473 53.535 53.050 0.019 0.000 0.997 34 N CB -0.720 37.736 38.487 -0.052 0.000 1.074 34 N HN -0.516 7.835 8.380 0.054 0.061 0.523 35 W N -1.682 119.565 121.300 -0.088 0.000 3.423 35 W HA 0.213 4.774 4.660 -0.164 0.000 0.330 35 W C -2.143 174.280 176.519 -0.161 0.000 1.102 35 W CA -0.800 56.471 57.345 -0.123 0.000 1.261 35 W CB 1.389 30.810 29.460 -0.064 0.000 1.283 35 W HN -0.526 7.755 8.180 0.168 0.000 0.447 36 L N 4.745 125.859 121.223 -0.182 0.000 2.326 36 L HA 0.206 4.457 4.340 -0.148 0.000 0.278 36 L C -2.007 174.658 176.870 -0.341 0.000 1.092 36 L CA -0.724 53.947 54.840 -0.281 0.000 0.810 36 L CB 2.760 44.563 42.059 -0.426 0.000 1.153 36 L HN 0.164 8.234 8.230 -0.265 0.000 0.439 37 E N 5.859 125.941 120.200 -0.196 0.000 2.134 37 E HA 0.410 4.615 4.350 -0.242 0.000 0.278 37 E C -1.430 175.122 176.600 -0.080 0.000 0.959 37 E CA -1.403 54.899 56.400 -0.163 0.000 0.783 37 E CB 2.619 32.261 29.700 -0.098 0.000 1.095 37 E HN -0.114 8.170 8.360 -0.127 0.000 0.399 38 G N 3.496 112.261 108.800 -0.059 0.000 2.672 38 G HA2 0.563 4.554 3.960 0.051 0.000 0.292 38 G HA3 0.563 4.561 3.960 0.063 0.000 0.292 38 G C -2.750 172.178 174.900 0.047 0.000 1.375 38 G CA -0.713 44.405 45.100 0.030 0.000 0.890 38 G HN -0.374 7.859 8.290 -0.094 0.000 0.476 39 E N 0.092 120.346 120.200 0.090 0.000 2.314 39 E HA 0.663 5.190 4.350 0.088 -0.124 0.272 39 E C -2.275 174.464 176.600 0.232 0.000 0.884 39 E CA -0.869 55.588 56.400 0.095 0.000 0.753 39 E CB 4.827 34.523 29.700 -0.007 0.000 1.213 39 E HN -0.297 8.136 8.360 0.122 0.000 0.432 40 H N 3.650 122.771 119.070 0.084 0.000 2.947 40 H HA 0.403 5.036 4.556 0.128 0.000 0.354 40 H C -1.000 174.418 175.328 0.149 0.000 1.085 40 H CA -0.212 55.915 56.048 0.132 0.000 1.253 40 H CB 2.743 32.608 29.762 0.171 0.000 1.757 40 H HN 1.133 9.413 8.280 0.195 0.117 0.523 41 H N 7.302 126.172 119.070 -0.333 0.000 2.741 41 H HA -0.321 4.075 4.556 -0.267 0.000 0.305 41 H C -0.066 175.192 175.328 -0.116 0.000 1.169 41 H CA -0.125 55.767 56.048 -0.260 0.000 1.144 41 H CB -0.957 28.645 29.762 -0.268 0.000 1.397 41 H HN 0.886 8.990 8.280 -0.293 0.000 0.409 42 G N -4.291 104.415 108.800 -0.156 0.000 2.234 42 G HA2 -0.535 3.348 3.960 -0.128 0.000 0.260 42 G HA3 -0.535 3.277 3.960 -0.245 0.000 0.260 42 G C -0.559 174.282 174.900 -0.099 0.000 0.987 42 G CA 0.040 45.041 45.100 -0.164 0.000 0.625 42 G HN 0.364 8.584 8.290 -0.092 0.014 0.532 43 R N 1.374 121.849 120.500 -0.042 0.000 2.474 43 R HA 0.420 4.745 4.340 -0.025 0.000 0.295 43 R C -1.588 174.731 176.300 0.031 0.000 0.980 43 R CA -1.763 54.337 56.100 0.000 0.000 0.934 43 R CB 1.900 32.222 30.300 0.037 0.000 1.101 43 R HN -0.059 7.988 8.270 -0.019 0.213 0.469 44 L N 1.065 122.293 121.223 0.008 0.000 2.275 44 L HA 0.703 5.162 4.340 0.018 -0.109 0.288 44 L C -0.721 176.157 176.870 0.012 0.000 1.046 44 L CA -1.152 53.689 54.840 0.002 0.000 0.805 44 L CB 1.225 43.263 42.059 -0.036 0.000 1.193 44 L HN 0.392 8.618 8.230 -0.007 0.000 0.426 45 G N 3.589 112.412 108.800 0.037 0.000 2.702 45 G HA2 0.471 4.451 3.960 0.034 0.000 0.295 45 G HA3 0.471 4.502 3.960 0.118 0.000 0.295 45 G C -1.953 172.978 174.900 0.051 0.000 1.446 45 G CA -0.435 44.704 45.100 0.064 0.000 0.983 45 G HN 0.518 8.731 8.290 0.050 0.107 0.520 46 I N 4.516 125.047 120.570 -0.065 0.000 2.603 46 I HA 0.749 4.877 4.170 -0.259 -0.113 0.300 46 I C -1.559 174.486 176.117 -0.121 0.000 1.017 46 I CA -1.263 59.858 61.300 -0.298 0.000 1.098 46 I CB 3.373 40.921 38.000 -0.753 0.000 1.279 46 I HN -0.360 7.802 8.210 -0.080 0.000 0.437 47 F N -0.009 119.758 119.950 -0.306 0.000 2.719 47 F HA 0.836 5.797 4.527 0.297 -0.255 0.309 47 F C -3.065 172.806 175.800 0.118 0.000 1.138 47 F CA -2.897 55.085 58.000 -0.031 0.000 0.943 47 F CB 0.791 39.703 39.000 -0.146 0.000 1.304 47 F HN -0.128 7.756 8.300 -0.693 0.000 0.445 48 P HA -0.030 4.786 4.420 0.345 -0.189 0.264 48 P C 0.091 177.409 177.300 0.030 0.000 1.183 48 P CA -0.056 63.159 63.100 0.193 0.000 0.763 48 P CB 0.059 31.797 31.700 0.063 0.000 0.807 49 A N 3.147 125.959 122.820 -0.014 0.000 2.172 49 A HA -0.266 3.964 4.320 -0.149 0.000 0.216 49 A C 0.822 178.433 177.584 0.044 0.000 1.154 49 A CA 2.303 54.313 52.037 -0.045 0.000 0.701 49 A CB -0.249 18.727 19.000 -0.040 0.000 0.789 49 A HN 0.643 8.814 8.150 0.036 0.000 0.465 50 N N -3.901 114.832 118.700 0.055 0.000 2.370 50 N HA -0.040 4.690 4.740 -0.016 0.000 0.198 50 N C -0.433 175.056 175.510 -0.035 0.000 1.156 50 N CA 0.273 53.324 53.050 0.002 0.000 0.839 50 N CB -0.249 38.221 38.487 -0.029 0.000 0.989 50 N HN 0.140 8.493 8.380 0.059 0.062 0.468 51 Y N -1.779 118.521 120.300 -0.001 0.000 2.612 51 Y HA 0.063 4.481 4.550 -0.220 0.000 0.250 51 Y C -2.040 174.027 175.900 0.279 0.000 1.175 51 Y CA -0.469 57.634 58.100 0.005 0.000 1.205 51 Y CB 1.570 39.957 38.460 -0.122 0.000 1.201 51 Y HN -0.614 7.742 8.280 0.293 0.099 0.532 52 V N -3.641 116.507 119.914 0.391 0.000 3.204 52 V HA 0.167 4.519 4.120 0.387 0.000 0.298 52 V C -2.388 173.849 176.094 0.238 0.000 1.328 52 V CA -1.448 61.078 62.300 0.377 0.000 1.035 52 V CB 3.573 35.690 31.823 0.490 0.000 1.095 52 V HN -0.952 7.333 8.190 0.264 0.063 0.442 53 E N 4.756 125.064 120.200 0.180 0.000 2.183 53 E HA 0.340 4.753 4.350 0.105 0.000 0.271 53 E C -1.646 174.996 176.600 0.069 0.000 0.919 53 E CA -1.827 54.640 56.400 0.111 0.000 0.781 53 E CB 2.900 32.656 29.700 0.094 0.000 1.140 53 E HN -0.063 8.398 8.360 0.169 0.000 0.402 54 V N 2.242 122.184 119.914 0.047 0.000 2.479 54 V HA -0.153 3.982 4.120 0.025 0.000 0.281 54 V C 0.047 176.148 176.094 0.012 0.000 1.031 54 V CA 0.707 63.022 62.300 0.025 0.000 1.038 54 V CB -0.619 31.214 31.823 0.016 0.000 0.981 54 V HN 0.341 8.559 8.190 0.047 0.000 0.478 55 L N 2.975 124.198 121.223 0.000 0.000 2.346 55 L HA 0.360 4.696 4.340 -0.007 0.000 0.260 55 L C -2.458 174.397 176.870 -0.024 0.000 1.382 55 L CA -1.757 53.077 54.840 -0.009 0.000 0.807 55 L CB 0.654 42.708 42.059 -0.008 0.000 0.957 55 L HN -0.167 8.061 8.230 -0.003 0.000 0.524 56 P HA -0.023 4.379 4.420 -0.065 -0.020 0.256 56 P C -0.370 176.909 177.300 -0.036 0.000 1.189 56 P CA 0.122 63.198 63.100 -0.040 0.000 0.808 56 P CB 0.367 32.053 31.700 -0.023 0.000 0.793 57 L N 5.000 126.191 121.223 -0.053 0.000 2.543 57 L HA 0.087 4.411 4.340 -0.026 0.000 0.231 57 L C 0.741 177.597 176.870 -0.024 0.000 1.194 57 L CA -0.123 54.694 54.840 -0.038 0.000 0.823 57 L CB 0.576 42.607 42.059 -0.047 0.000 1.374 57 L HN -0.177 8.005 8.230 -0.080 0.000 0.507 58 E N 0.000 120.195 120.200 -0.009 0.000 0.000 58 E HA 0.000 4.359 4.350 0.015 0.000 0.000 58 E CA 0.000 56.406 56.400 0.010 0.000 0.000 58 E CB 0.000 29.707 29.700 0.011 0.000 0.000 58 E HN 0.000 8.354 8.360 -0.011 0.000 0.000