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 2cdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLIPIA SKTcPAGKNL cYKMFMMSDL TIPVKRGcID VcPKNSLLVK DATA SEQUENCE YVccNTDRcN 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 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 1 L C 0.000 176.828 176.870 -0.071 0.000 1.165 1 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 1 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 2 K N 5.748 126.108 120.400 -0.066 0.000 2.354 2 K HA 0.244 4.502 4.320 -0.105 0.000 0.210 2 K C -1.327 175.226 176.600 -0.079 0.000 1.184 2 K CA -0.282 55.958 56.287 -0.079 0.000 0.880 2 K CB 2.263 34.729 32.500 -0.057 0.000 1.328 2 K HN 0.284 8.502 8.250 -0.052 0.000 0.466 3 c N -5.293 113.276 118.600 -0.052 0.000 0.168 3 c HA -0.401 4.153 4.570 -0.028 0.000 0.017 3 c C -1.708 172.367 174.090 -0.025 0.000 0.171 3 c CA 0.106 56.413 56.329 -0.037 0.000 0.499 3 c CB -1.641 40.844 42.510 -0.041 0.000 3.212 3 c HN -0.457 7.747 8.230 -0.044 0.000 1.118 4 N N 2.513 121.207 118.700 -0.010 0.000 2.508 4 N HA 0.240 4.980 4.740 0.000 0.000 0.285 4 N C -0.431 175.089 175.510 0.017 0.000 1.144 4 N CA -0.276 52.776 53.050 0.003 0.000 0.978 4 N CB 1.553 40.044 38.487 0.008 0.000 1.180 4 N HN 0.115 8.719 8.380 -0.009 -0.229 0.484 5 K N -1.161 119.253 120.400 0.023 0.000 2.836 5 K HA 0.229 4.829 4.320 0.059 -0.245 0.300 5 K C 1.527 178.154 176.600 0.046 0.000 1.004 5 K CA -1.495 54.817 56.287 0.042 0.000 1.140 5 K CB 1.384 33.906 32.500 0.036 0.000 1.458 5 K HN 0.176 8.436 8.250 0.017 0.000 0.550 6 L N -1.686 119.568 121.223 0.051 0.000 2.129 6 L HA -0.201 4.174 4.340 0.058 0.000 0.212 6 L C 0.304 177.198 176.870 0.040 0.000 1.087 6 L CA 1.987 56.857 54.840 0.051 0.000 0.757 6 L CB -0.857 41.233 42.059 0.051 0.000 0.896 6 L HN 0.305 8.568 8.230 0.054 0.000 0.434 7 I N -2.383 118.206 120.570 0.031 0.000 2.575 7 I HA -0.037 4.148 4.170 0.025 0.000 0.285 7 I C -0.492 175.638 176.117 0.022 0.000 1.085 7 I CA -1.689 59.625 61.300 0.025 0.000 1.403 7 I CB -0.433 37.578 38.000 0.020 0.000 1.409 7 I HN -0.674 7.522 8.210 0.032 0.032 0.557 8 P HA -0.200 4.231 4.420 0.018 0.000 0.215 8 P C 0.140 177.446 177.300 0.012 0.000 1.153 8 P CA 1.759 64.868 63.100 0.016 0.000 0.853 8 P CB 0.201 31.911 31.700 0.015 0.000 0.788 9 I N -1.351 119.226 120.570 0.010 0.000 2.276 9 I HA -0.026 4.147 4.170 0.005 0.000 0.290 9 I C -1.451 174.670 176.117 0.006 0.000 1.109 9 I CA -1.536 59.768 61.300 0.007 0.000 1.229 9 I CB -0.685 37.319 38.000 0.006 0.000 1.452 9 I HN -0.528 7.689 8.210 0.012 0.000 0.497 10 A N 7.317 130.140 122.820 0.004 0.000 2.539 10 A HA 0.382 4.704 4.320 0.003 0.000 0.272 10 A C -1.496 176.086 177.584 -0.003 0.000 1.286 10 A CA -1.519 50.519 52.037 0.003 0.000 0.792 10 A CB 1.965 20.969 19.000 0.007 0.000 1.355 10 A HN -0.329 8.031 8.150 0.004 -0.207 0.472 11 S N -1.920 113.776 115.700 -0.007 0.000 2.555 11 S HA -0.090 4.374 4.470 -0.011 0.000 0.264 11 S C 0.638 175.228 174.600 -0.017 0.000 1.378 11 S CA 0.135 58.328 58.200 -0.013 0.000 0.996 11 S CB 0.876 64.066 63.200 -0.017 0.000 0.869 11 S HN 0.198 8.505 8.310 -0.005 0.000 0.546 12 K N -0.605 119.783 120.400 -0.019 0.000 2.290 12 K HA 0.001 4.310 4.320 -0.019 0.000 0.225 12 K C -0.575 176.009 176.600 -0.028 0.000 1.060 12 K CA 1.118 57.393 56.287 -0.021 0.000 0.903 12 K CB 1.104 33.594 32.500 -0.016 0.000 1.158 12 K HN 0.092 8.331 8.250 -0.018 0.000 0.460 13 T N -1.009 113.529 114.554 -0.028 0.000 2.937 13 T HA 0.165 4.480 4.350 -0.039 0.011 0.297 13 T C -1.092 173.586 174.700 -0.037 0.000 0.991 13 T CA -1.181 60.900 62.100 -0.033 0.000 0.990 13 T CB 0.485 69.337 68.868 -0.027 0.000 0.991 13 T HN -0.148 8.078 8.240 -0.024 0.000 0.440 14 c N 6.077 124.649 118.600 -0.048 0.000 2.423 14 c HA 0.458 5.003 4.570 -0.041 0.000 0.378 14 c C -1.843 172.219 174.090 -0.046 0.000 1.244 14 c CA -4.389 51.909 56.329 -0.051 0.000 1.978 14 c CB -0.937 41.531 42.510 -0.070 0.000 2.252 14 c HN 0.221 8.361 8.230 -0.055 0.057 0.526 15 P HA -0.119 4.283 4.420 -0.030 0.000 0.272 15 P C -0.516 176.761 177.300 -0.038 0.000 1.239 15 P CA 0.454 63.532 63.100 -0.036 0.000 0.807 15 P CB 0.179 31.860 31.700 -0.032 0.000 0.951 16 A N -1.028 121.774 122.820 -0.031 0.000 6.217 16 A HA -0.271 4.034 4.320 -0.024 0.000 0.588 16 A C 1.799 179.364 177.584 -0.031 0.000 1.865 16 A CA 1.084 53.103 52.037 -0.029 0.000 1.920 16 A CB -0.072 18.911 19.000 -0.028 0.000 1.380 16 A HN 0.128 8.262 8.150 -0.027 0.000 0.684 17 G N -2.579 106.205 108.800 -0.028 0.000 3.414 17 G HA2 -0.072 3.873 3.960 -0.026 0.000 0.258 17 G HA3 -0.072 3.875 3.960 -0.023 0.000 0.258 17 G C -0.914 173.967 174.900 -0.032 0.000 1.348 17 G CA -0.302 44.782 45.100 -0.027 0.000 1.319 17 G HN 0.274 8.549 8.290 -0.025 0.000 0.555 18 K N 1.040 121.416 120.400 -0.041 0.000 2.278 18 K HA -0.014 4.278 4.320 -0.045 0.000 0.237 18 K C -0.254 176.315 176.600 -0.052 0.000 1.229 18 K CA -0.978 55.279 56.287 -0.051 0.000 1.155 18 K CB -1.760 30.700 32.500 -0.067 0.000 1.590 18 K HN -0.745 7.345 8.250 -0.042 0.136 0.290 19 N N 0.927 119.604 118.700 -0.039 0.000 2.149 19 N HA -0.301 4.418 4.740 -0.035 0.000 0.188 19 N C 0.615 176.105 175.510 -0.034 0.000 1.019 19 N CA 1.961 54.991 53.050 -0.034 0.000 0.857 19 N CB 0.119 38.592 38.487 -0.024 0.000 0.997 19 N HN -0.205 8.103 8.380 -0.034 0.052 0.426 20 L N -0.326 120.878 121.223 -0.032 0.000 2.418 20 L HA -0.063 4.377 4.340 -0.015 -0.109 0.274 20 L C -0.862 175.991 176.870 -0.027 0.000 1.135 20 L CA -0.589 54.238 54.840 -0.021 0.000 0.870 20 L CB -0.136 41.918 42.059 -0.008 0.000 1.154 20 L HN -0.595 7.615 8.230 -0.034 0.000 0.462 21 c N 5.772 124.362 118.600 -0.017 0.000 2.345 21 c HA 0.290 4.972 4.570 -0.061 -0.149 0.349 21 c C 0.763 174.880 174.090 0.046 0.000 1.130 21 c CA -0.289 56.029 56.329 -0.020 0.000 1.574 21 c CB -2.618 39.882 42.510 -0.017 0.000 2.108 21 c HN 0.283 8.387 8.230 -0.014 0.118 0.516 22 Y N 5.406 125.681 120.300 -0.042 0.000 2.550 22 Y HA 0.118 4.800 4.550 -0.051 -0.163 0.343 22 Y C -1.060 174.812 175.900 -0.047 0.000 1.245 22 Y CA -3.095 54.985 58.100 -0.034 0.000 1.462 22 Y CB 0.497 38.949 38.460 -0.013 0.000 1.340 22 Y HN -0.155 8.108 8.280 -0.028 0.000 0.604 23 K N 5.759 126.219 120.400 0.100 0.000 2.753 23 K HA 0.281 4.585 4.320 -0.026 0.000 0.185 23 K C -1.104 175.318 176.600 -0.296 0.000 1.071 23 K CA -1.657 54.540 56.287 -0.151 0.000 0.999 23 K CB 1.055 33.349 32.500 -0.343 0.000 1.244 23 K HN 0.821 9.032 8.250 0.070 0.080 0.594 24 M N 6.335 125.797 119.600 -0.230 0.000 3.300 24 M HA -0.129 4.088 4.480 -0.439 0.000 0.237 24 M C -1.708 174.510 176.300 -0.136 0.000 1.613 24 M CA 0.400 55.490 55.300 -0.350 0.000 1.690 24 M CB -0.763 31.525 32.600 -0.520 0.000 1.288 24 M HN 0.017 8.272 8.290 -0.058 0.000 0.520 25 F N 4.422 124.260 119.950 -0.186 0.000 2.459 25 F HA 0.052 4.523 4.527 -0.093 0.000 0.346 25 F C 0.106 175.804 175.800 -0.169 0.000 1.128 25 F CA -0.780 57.140 58.000 -0.133 0.000 1.268 25 F CB 0.554 39.502 39.000 -0.088 0.000 1.161 25 F HN -0.106 8.122 8.300 -0.073 0.029 0.583 26 M N 1.468 121.085 119.600 0.028 0.000 2.217 26 M HA -0.098 4.528 4.480 -0.074 -0.190 0.352 26 M C 1.382 177.641 176.300 -0.069 0.000 1.376 26 M CA 0.534 55.804 55.300 -0.050 0.000 1.107 26 M CB 0.541 33.111 32.600 -0.050 0.000 1.723 26 M HN 0.503 8.824 8.290 0.052 0.000 0.461 27 M N 5.006 124.560 119.600 -0.077 0.000 2.149 27 M HA -0.362 4.083 4.480 -0.058 0.000 0.261 27 M C 0.855 177.117 176.300 -0.064 0.000 1.064 27 M CA 3.512 58.773 55.300 -0.066 0.000 1.102 27 M CB 0.061 32.624 32.600 -0.062 0.000 1.369 27 M HN -0.134 8.047 8.290 -0.095 0.052 0.408 28 S N -3.082 112.581 115.700 -0.061 0.000 2.436 28 S HA -0.070 4.369 4.470 -0.051 0.000 0.228 28 S C -0.503 174.055 174.600 -0.069 0.000 1.014 28 S CA 1.830 59.996 58.200 -0.056 0.000 0.950 28 S CB 0.118 63.291 63.200 -0.045 0.000 0.784 28 S HN -0.157 8.091 8.310 -0.060 0.026 0.504 29 D N 0.367 120.715 120.400 -0.087 0.000 2.527 29 D HA 0.112 4.683 4.640 -0.115 0.000 0.242 29 D C -0.408 175.790 176.300 -0.170 0.000 1.285 29 D CA -0.321 53.614 54.000 -0.109 0.000 0.886 29 D CB 0.500 41.254 40.800 -0.077 0.000 1.402 29 D HN -0.795 7.422 8.370 -0.083 0.103 0.528 30 L N 2.408 123.471 121.223 -0.267 0.000 1.934 30 L HA -0.331 3.847 4.340 -0.432 -0.097 0.227 30 L C 2.198 178.580 176.870 -0.814 0.000 1.084 30 L CA 3.239 57.739 54.840 -0.568 0.000 0.790 30 L CB -1.729 39.946 42.059 -0.641 0.000 0.896 30 L HN 0.425 8.526 8.230 -0.216 0.000 0.437 31 T N -2.630 111.521 114.554 -0.672 0.000 2.453 31 T HA -0.483 3.605 4.350 -0.436 0.000 0.218 31 T C 0.541 175.181 174.700 -0.100 0.000 1.437 31 T CA 2.526 64.397 62.100 -0.383 0.000 1.049 31 T CB -0.723 68.035 68.868 -0.183 0.000 0.804 31 T HN -0.212 7.707 8.240 -0.536 0.000 0.463 32 I N 2.532 123.083 120.570 -0.032 0.000 2.291 32 I HA 0.198 4.441 4.170 0.122 0.000 0.290 32 I C -1.666 174.529 176.117 0.129 0.000 1.050 32 I CA -2.502 58.841 61.300 0.073 0.000 1.245 32 I CB -0.241 37.778 38.000 0.031 0.000 1.405 32 I HN 0.156 8.309 8.210 -0.094 0.000 0.478 33 P HA -0.007 4.614 4.420 0.334 0.000 0.271 33 P C -0.807 176.556 177.300 0.105 0.000 1.238 33 P CA -0.549 62.698 63.100 0.244 0.000 0.794 33 P CB 0.599 32.416 31.700 0.195 0.000 0.959 34 V N -1.198 118.754 119.914 0.063 0.000 2.302 34 V HA -0.169 3.967 4.120 0.027 0.000 0.243 34 V C 0.246 176.371 176.094 0.051 0.000 1.036 34 V CA 2.512 64.828 62.300 0.026 0.000 1.020 34 V CB 0.573 32.384 31.823 -0.020 0.000 0.657 34 V HN 0.611 8.736 8.190 0.067 0.105 0.453 35 K N -3.256 117.184 120.400 0.066 0.000 2.495 35 K HA 0.273 4.662 4.320 0.115 0.000 0.268 35 K C -2.384 174.323 176.600 0.179 0.000 1.008 35 K CA -1.766 54.604 56.287 0.139 0.000 0.882 35 K CB 3.938 36.568 32.500 0.217 0.000 1.443 35 K HN -0.703 7.564 8.250 0.028 0.000 0.447 36 R N -1.653 118.981 120.500 0.223 0.000 2.510 36 R HA 0.308 4.998 4.340 0.307 -0.166 0.294 36 R C -1.107 175.295 176.300 0.169 0.000 1.056 36 R CA -0.847 55.380 56.100 0.212 0.000 0.918 36 R CB 3.194 33.551 30.300 0.095 0.000 1.187 36 R HN 0.336 8.725 8.270 0.199 0.000 0.437 37 G N 1.817 110.674 108.800 0.095 0.000 3.008 37 G HA2 0.193 4.154 3.960 -0.130 0.000 0.148 37 G HA3 0.193 3.922 3.960 -0.385 0.000 0.148 37 G C -3.125 171.528 174.900 -0.412 0.000 1.184 37 G CA 0.387 45.330 45.100 -0.262 0.000 1.087 37 G HN 0.184 8.530 8.290 0.294 0.121 0.602 38 c N -0.839 117.412 118.600 -0.582 0.000 2.455 38 c HA 0.730 5.269 4.570 -0.267 -0.129 0.320 38 c C -1.826 172.010 174.090 -0.422 0.000 1.226 38 c CA -2.001 54.095 56.329 -0.390 0.000 1.569 38 c CB 1.844 44.218 42.510 -0.226 0.000 2.200 38 c HN 0.095 7.905 8.230 -0.701 0.000 0.491 39 I N 0.991 121.427 120.570 -0.224 0.000 2.947 39 I HA 0.234 4.323 4.170 -0.135 0.000 0.301 39 I C -1.395 174.678 176.117 -0.072 0.000 1.453 39 I CA -1.410 59.812 61.300 -0.130 0.000 0.984 39 I CB 4.819 42.790 38.000 -0.048 0.000 1.333 39 I HN 0.621 8.732 8.210 -0.166 0.000 0.475 40 D N 2.175 122.539 120.400 -0.061 0.000 2.120 40 D HA -0.160 4.455 4.640 -0.042 0.000 0.202 40 D C -0.082 176.196 176.300 -0.037 0.000 0.972 40 D CA 2.231 56.204 54.000 -0.045 0.000 0.837 40 D CB 0.613 41.389 40.800 -0.039 0.000 0.989 40 D HN -0.027 8.303 8.370 -0.066 0.000 0.469 41 V N -1.105 118.782 119.914 -0.045 0.000 2.841 41 V HA 0.082 4.185 4.120 -0.029 0.000 0.310 41 V C -0.747 175.303 176.094 -0.074 0.000 1.090 41 V CA -1.139 61.136 62.300 -0.042 0.000 0.930 41 V CB 3.995 35.797 31.823 -0.035 0.000 1.014 41 V HN -0.604 7.552 8.190 -0.057 0.000 0.425 42 c N 6.876 125.439 118.600 -0.062 0.000 2.638 42 c HA 0.058 4.538 4.570 -0.151 0.000 0.400 42 c C -1.325 172.647 174.090 -0.197 0.000 1.421 42 c CA -1.619 54.645 56.329 -0.109 0.000 1.492 42 c CB -3.140 39.370 42.510 0.001 0.000 2.372 42 c HN 0.224 8.436 8.230 -0.030 0.000 0.618 43 P HA -0.091 4.231 4.420 -0.163 0.000 0.273 43 P C -0.910 176.383 177.300 -0.012 0.000 1.252 43 P CA -0.431 62.478 63.100 -0.318 0.000 0.809 43 P CB 0.617 32.026 31.700 -0.485 0.000 1.017 44 K N 0.624 121.056 120.400 0.053 0.000 2.166 44 K HA -0.135 4.239 4.320 0.090 0.000 0.273 44 K C -0.097 176.630 176.600 0.211 0.000 1.095 44 K CA 0.234 56.586 56.287 0.107 0.000 0.985 44 K CB -1.416 31.122 32.500 0.063 0.000 1.172 44 K HN 0.277 8.527 8.250 -0.000 0.000 0.401 45 N N 4.254 123.100 118.700 0.244 0.000 2.429 45 N HA -0.209 4.659 4.740 0.214 0.000 0.271 45 N C -0.702 174.835 175.510 0.045 0.000 1.272 45 N CA 0.636 53.780 53.050 0.157 0.000 0.921 45 N CB 0.113 38.661 38.487 0.103 0.000 1.128 45 N HN -0.247 8.242 8.380 0.216 0.020 0.481 46 S N 2.508 118.213 115.700 0.008 0.000 2.652 46 S HA 0.018 4.496 4.470 0.014 0.000 0.267 46 S C 2.012 176.591 174.600 -0.034 0.000 1.201 46 S CA -1.275 56.922 58.200 -0.005 0.000 0.996 46 S CB 1.364 64.568 63.200 0.007 0.000 1.054 46 S HN -0.037 8.271 8.310 -0.003 0.000 0.561 47 L N -0.042 121.166 121.223 -0.024 0.000 2.189 47 L HA -0.234 4.091 4.340 -0.025 0.000 0.214 47 L C 0.565 177.409 176.870 -0.045 0.000 1.097 47 L CA 2.563 57.386 54.840 -0.028 0.000 0.764 47 L CB -0.106 41.942 42.059 -0.018 0.000 0.900 47 L HN 0.301 8.524 8.230 -0.012 0.000 0.436 48 L N -7.273 113.914 121.223 -0.059 0.000 2.667 48 L HA 0.055 4.359 4.340 -0.061 0.000 0.232 48 L C -0.726 176.069 176.870 -0.126 0.000 1.138 48 L CA -0.575 54.221 54.840 -0.074 0.000 0.921 48 L CB -0.126 41.898 42.059 -0.057 0.000 1.180 48 L HN -0.623 7.528 8.230 -0.053 0.047 0.487 49 V N -0.708 119.100 119.914 -0.176 0.000 3.147 49 V HA 0.339 4.520 4.120 -0.245 -0.208 0.306 49 V C -2.682 173.252 176.094 -0.266 0.000 1.209 49 V CA -2.821 59.291 62.300 -0.312 0.000 1.023 49 V CB 3.316 34.776 31.823 -0.605 0.000 1.059 49 V HN -0.404 7.597 8.190 -0.136 0.108 0.435 50 K N 3.723 123.967 120.400 -0.259 0.000 2.834 50 K HA 0.197 4.491 4.320 -0.044 0.000 0.259 50 K C -1.587 174.994 176.600 -0.031 0.000 1.158 50 K CA -1.775 54.470 56.287 -0.071 0.000 1.068 50 K CB 1.081 33.595 32.500 0.023 0.000 1.324 50 K HN 0.441 8.502 8.250 -0.315 0.000 0.552 51 Y N 2.527 122.786 120.300 -0.068 0.000 2.544 51 Y HA -0.104 4.429 4.550 -0.257 -0.138 0.330 51 Y C 0.175 175.992 175.900 -0.138 0.000 1.136 51 Y CA 0.682 58.680 58.100 -0.171 0.000 1.417 51 Y CB -0.094 38.239 38.460 -0.213 0.000 1.229 51 Y HN 0.227 8.522 8.280 0.025 0.000 0.532 52 V N 4.753 124.600 119.914 -0.112 0.000 2.973 52 V HA 0.324 4.416 4.120 -0.046 0.000 0.314 52 V C -1.460 174.592 176.094 -0.069 0.000 1.066 52 V CA -0.891 61.314 62.300 -0.158 0.000 1.021 52 V CB 2.814 34.392 31.823 -0.409 0.000 1.076 52 V HN 0.652 8.574 8.190 -0.260 0.112 0.462 53 c N -2.785 115.793 118.600 -0.037 0.000 3.302 53 c HA 0.637 5.413 4.570 0.020 -0.193 0.347 53 c C -1.280 172.807 174.090 -0.005 0.000 1.218 53 c CA -1.332 54.998 56.329 0.002 0.000 1.234 53 c CB 2.170 44.693 42.510 0.022 0.000 1.551 53 c HN 0.066 8.272 8.230 -0.040 0.000 0.501 54 c N 0.128 118.726 118.600 -0.002 0.000 2.705 54 c HA 0.289 4.857 4.570 -0.004 0.000 0.369 54 c C 0.477 174.562 174.090 -0.008 0.000 1.069 54 c CA -1.008 55.317 56.329 -0.005 0.000 1.260 54 c CB 2.426 44.932 42.510 -0.006 0.000 1.764 54 c HN 0.179 8.411 8.230 0.004 0.000 0.469 55 N N 4.314 123.009 118.700 -0.008 0.000 2.655 55 N HA -0.309 4.633 4.740 -0.014 -0.210 0.204 55 N C -0.311 175.190 175.510 -0.015 0.000 1.089 55 N CA 2.494 55.537 53.050 -0.012 0.000 0.946 55 N CB -0.263 38.219 38.487 -0.009 0.000 0.956 55 N HN 0.462 8.839 8.380 -0.006 0.000 0.454 56 T N -2.631 111.915 114.554 -0.015 0.000 2.864 56 T HA 0.083 4.422 4.350 -0.018 0.000 0.299 56 T C -1.963 172.726 174.700 -0.018 0.000 1.166 56 T CA -1.607 60.483 62.100 -0.016 0.000 1.007 56 T CB 2.023 70.884 68.868 -0.012 0.000 1.219 56 T HN -0.596 7.558 8.240 -0.013 0.078 0.506 57 D N 5.126 125.514 120.400 -0.020 0.000 2.518 57 D HA -0.283 4.341 4.640 -0.027 0.000 0.270 57 D C 0.131 176.421 176.300 -0.016 0.000 1.338 57 D CA 2.182 56.169 54.000 -0.021 0.000 0.983 57 D CB -1.164 39.624 40.800 -0.019 0.000 1.126 57 D HN 0.389 8.748 8.370 -0.019 0.000 0.543 58 R N -2.627 117.862 120.500 -0.018 0.000 3.862 58 R HA -0.502 3.831 4.340 -0.013 0.000 0.398 58 R C 0.076 176.371 176.300 -0.007 0.000 1.110 58 R CA 1.293 57.386 56.100 -0.012 0.000 1.010 58 R CB -3.320 26.975 30.300 -0.008 0.000 1.613 58 R HN 0.376 8.632 8.270 -0.024 0.000 0.530 59 c N -1.365 117.230 118.600 -0.009 0.000 2.419 59 c HA -0.221 4.347 4.570 -0.003 0.000 0.281 59 c C 0.535 174.623 174.090 -0.004 0.000 1.336 59 c CA 1.893 58.219 56.329 -0.006 0.000 1.770 59 c CB -0.096 42.410 42.510 -0.007 0.000 1.929 59 c HN 0.359 8.527 8.230 -0.012 0.055 0.509 60 N N 0.000 118.698 118.700 -0.004 0.000 1.763 60 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 60 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 60 N CB 0.000 38.489 38.487 0.003 0.000 1.341 60 N HN 0.000 8.326 8.380 -0.005 0.051 0.667