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 1hcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGLPcKSPPE ISHGVVAHMS DSYQYGEEVT YKcFEGFGID GPAIAKcLGE DATA SEQUENCE KWSHPPScI 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 E HA 0.000 4.311 4.350 -0.064 0.000 0.291 1 E C 0.000 176.558 176.600 -0.070 0.000 1.382 1 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 1 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 2 G N 0.825 109.578 108.800 -0.080 0.000 2.595 2 G HA2 -0.339 3.583 3.960 -0.063 0.000 0.382 2 G HA3 -0.339 3.602 3.960 -0.032 0.000 0.382 2 G C -1.209 173.667 174.900 -0.039 0.000 1.327 2 G CA 0.060 45.127 45.100 -0.055 0.000 0.916 2 G HN -0.098 8.137 8.290 -0.091 0.000 0.547 3 L N 1.419 122.640 121.223 -0.002 0.000 2.357 3 L HA 0.235 4.574 4.340 -0.001 0.000 0.273 3 L C -1.311 175.580 176.870 0.035 0.000 1.080 3 L CA -2.463 52.382 54.840 0.008 0.000 0.803 3 L CB 1.142 43.206 42.059 0.008 0.000 1.174 3 L HN 0.123 8.359 8.230 0.009 0.000 0.443 4 P HA 0.067 4.556 4.420 0.116 0.000 0.277 4 P C -0.794 176.539 177.300 0.055 0.000 1.240 4 P CA -0.849 62.294 63.100 0.072 0.000 0.798 4 P CB 0.654 32.392 31.700 0.063 0.000 0.979 5 c N 0.678 119.307 118.600 0.048 0.000 2.422 5 c HA 0.199 4.810 4.570 -0.005 -0.044 0.364 5 c C 0.275 174.465 174.090 0.167 0.000 1.251 5 c CA -0.095 56.250 56.329 0.027 0.000 2.441 5 c CB 1.216 43.629 42.510 -0.163 0.000 2.393 5 c HN 0.242 8.408 8.230 0.071 0.107 0.606 6 K N 0.618 121.151 120.400 0.223 0.000 1.950 6 K HA 0.343 4.800 4.320 0.227 0.000 0.259 6 K C -1.012 175.740 176.600 0.253 0.000 1.013 6 K CA -0.893 55.528 56.287 0.223 0.000 1.147 6 K CB 1.844 34.432 32.500 0.147 0.000 2.115 6 K HN 0.197 8.590 8.250 0.238 0.000 0.877 7 S N 1.603 117.387 115.700 0.140 0.000 2.549 7 S HA 0.098 4.503 4.470 -0.108 0.000 0.283 7 S C -1.569 172.934 174.600 -0.162 0.000 1.320 7 S CA -1.229 56.950 58.200 -0.035 0.000 1.058 7 S CB -1.028 62.172 63.200 -0.000 0.000 0.882 7 S HN -0.030 8.356 8.310 0.128 0.000 0.498 8 P HA 0.180 4.042 4.420 -0.930 0.000 0.269 8 P C -1.683 175.329 177.300 -0.481 0.000 1.209 8 P CA -1.192 61.354 63.100 -0.923 0.000 0.776 8 P CB -0.611 30.142 31.700 -1.577 0.000 0.876 9 P HA 0.020 4.332 4.420 -0.179 0.000 0.286 9 P C -0.876 176.223 177.300 -0.336 0.000 1.293 9 P CA -0.763 62.198 63.100 -0.230 0.000 0.770 9 P CB 0.996 32.631 31.700 -0.110 0.000 1.206 10 E N -2.254 117.777 120.200 -0.282 0.000 2.342 10 E HA -0.045 4.064 4.350 -0.401 0.000 0.257 10 E C -0.534 175.817 176.600 -0.415 0.000 1.150 10 E CA -0.742 55.451 56.400 -0.345 0.000 0.926 10 E CB 0.863 30.411 29.700 -0.252 0.000 1.074 10 E HN -0.064 8.171 8.360 -0.208 0.000 0.449 11 I N -3.593 116.696 120.570 -0.468 0.000 3.133 11 I HA 0.367 4.321 4.170 -0.360 0.000 0.311 11 I C -0.504 175.428 176.117 -0.308 0.000 1.072 11 I CA -2.269 58.772 61.300 -0.432 0.000 1.015 11 I CB 2.835 40.448 38.000 -0.645 0.000 1.233 11 I HN 0.247 8.192 8.210 -0.442 0.000 0.473 12 S N 2.559 118.125 115.700 -0.223 0.000 2.515 12 S HA -0.025 4.253 4.470 -0.321 0.000 0.285 12 S C 0.280 174.720 174.600 -0.268 0.000 1.265 12 S CA 0.880 58.944 58.200 -0.227 0.000 1.079 12 S CB -0.497 62.658 63.200 -0.074 0.000 0.877 12 S HN 0.370 8.581 8.310 -0.163 0.000 0.493 13 H N 0.575 119.425 119.070 -0.366 0.000 2.458 13 H HA -0.385 3.939 4.556 -0.387 0.000 0.322 13 H C -1.137 173.964 175.328 -0.378 0.000 1.038 13 H CA 1.009 56.721 56.048 -0.560 0.000 1.120 13 H CB -2.190 26.691 29.762 -1.468 0.000 1.489 13 H HN 0.521 8.277 8.280 -0.875 0.000 0.399 14 G N -5.481 103.178 108.800 -0.234 0.000 2.866 14 G HA2 0.792 4.663 3.960 -0.148 0.000 0.289 14 G HA3 0.792 4.734 3.960 -0.181 -0.090 0.289 14 G C -2.673 172.049 174.900 -0.297 0.000 1.396 14 G CA -0.346 44.629 45.100 -0.208 0.000 0.848 14 G HN -0.683 7.413 8.290 -0.288 0.021 0.515 15 V N -2.543 117.198 119.914 -0.289 0.000 3.103 15 V HA 0.523 4.451 4.120 -0.320 0.000 0.311 15 V C -1.985 173.969 176.094 -0.233 0.000 1.322 15 V CA -3.083 59.037 62.300 -0.300 0.000 1.063 15 V CB 4.445 36.062 31.823 -0.343 0.000 1.090 15 V HN 0.512 8.567 8.190 -0.225 0.000 0.462 16 V N -0.441 119.355 119.914 -0.197 0.000 2.715 16 V HA 0.774 5.119 4.120 -0.047 -0.254 0.310 16 V C -0.328 175.717 176.094 -0.083 0.000 1.054 16 V CA -2.945 59.294 62.300 -0.102 0.000 0.928 16 V CB 1.972 33.734 31.823 -0.102 0.000 1.007 16 V HN 0.085 8.148 8.190 -0.211 0.000 0.437 17 A N 4.535 127.332 122.820 -0.039 0.000 2.085 17 A HA 0.190 4.434 4.320 -0.126 0.000 0.208 17 A C 0.463 177.925 177.584 -0.203 0.000 1.191 17 A CA 0.932 52.903 52.037 -0.111 0.000 0.799 17 A CB 1.553 20.498 19.000 -0.091 0.000 0.877 17 A HN 0.298 8.459 8.150 0.020 0.000 0.473 18 H N -0.366 118.718 119.070 0.023 0.000 2.572 18 H HA 0.211 4.785 4.556 0.030 0.000 0.248 18 H C -1.762 173.621 175.328 0.092 0.000 1.397 18 H CA -1.098 54.978 56.048 0.047 0.000 1.319 18 H CB -0.853 28.943 29.762 0.055 0.000 1.452 18 H HN -0.493 7.860 8.280 0.121 0.000 0.535 19 M N 6.507 126.177 119.600 0.116 0.000 2.261 19 M HA 0.060 4.648 4.480 0.180 0.000 0.349 19 M C -0.824 175.566 176.300 0.150 0.000 1.305 19 M CA -0.916 54.461 55.300 0.128 0.000 1.240 19 M CB -0.318 32.300 32.600 0.031 0.000 1.394 19 M HN 0.125 8.431 8.290 0.027 0.000 0.438 20 S N 5.502 121.342 115.700 0.234 0.000 2.719 20 S HA 0.217 4.703 4.470 0.026 0.000 0.285 20 S C 0.244 174.903 174.600 0.098 0.000 1.137 20 S CA -1.170 57.052 58.200 0.036 0.000 1.012 20 S CB 1.538 64.569 63.200 -0.282 0.000 1.134 20 S HN 0.051 8.636 8.310 0.458 0.000 0.544 21 D N -0.749 119.639 120.400 -0.019 0.000 2.455 21 D HA 0.053 4.767 4.640 0.123 0.000 0.228 21 D C -0.126 176.192 176.300 0.030 0.000 1.070 21 D CA 1.070 55.098 54.000 0.047 0.000 0.881 21 D CB 1.033 41.846 40.800 0.022 0.000 1.087 21 D HN 0.191 8.506 8.370 -0.092 0.000 0.498 22 S N 1.079 116.705 115.700 -0.124 0.000 2.532 22 S HA 0.180 4.666 4.470 0.028 0.000 0.318 22 S C -1.221 173.237 174.600 -0.236 0.000 1.083 22 S CA -0.448 57.695 58.200 -0.095 0.000 1.131 22 S CB -0.593 62.564 63.200 -0.071 0.000 0.973 22 S HN -0.589 7.597 8.310 -0.206 0.000 0.468 23 Y N 6.469 126.835 120.300 0.110 0.000 2.328 23 Y HA 0.164 4.801 4.550 0.144 0.000 0.336 23 Y C -0.990 174.982 175.900 0.119 0.000 0.960 23 Y CA -0.404 57.791 58.100 0.158 0.000 1.134 23 Y CB 2.229 40.861 38.460 0.287 0.000 1.166 23 Y HN 0.336 8.773 8.280 0.262 0.000 0.464 24 Q N 1.457 121.381 119.800 0.206 0.000 2.243 24 Q HA 0.137 4.567 4.340 0.150 0.000 0.167 24 Q C -1.407 174.685 176.000 0.153 0.000 0.619 24 Q CA -0.327 55.567 55.803 0.152 0.000 0.745 24 Q CB 2.544 31.348 28.738 0.111 0.000 1.071 24 Q HN 0.337 8.715 8.270 0.181 0.000 0.502 25 Y N -0.606 119.693 120.300 -0.001 0.000 2.390 25 Y HA 0.126 4.619 4.550 -0.096 0.000 0.324 25 Y C -0.907 174.974 175.900 -0.031 0.000 1.151 25 Y CA -0.283 57.788 58.100 -0.048 0.000 1.053 25 Y CB 1.924 40.353 38.460 -0.053 0.000 1.277 25 Y HN -0.397 7.983 8.280 0.166 0.000 0.432 26 G N 6.393 114.979 108.800 -0.356 0.000 2.270 26 G HA2 -0.348 3.460 3.960 -0.252 0.000 0.224 26 G HA3 -0.348 3.629 3.960 0.029 0.000 0.224 26 G C -1.639 173.219 174.900 -0.070 0.000 1.079 26 G CA -0.019 44.993 45.100 -0.148 0.000 0.807 26 G HN 0.561 8.399 8.290 -0.753 0.000 0.492 27 E N -1.282 118.869 120.200 -0.081 0.000 2.336 27 E HA 0.321 4.693 4.350 0.038 0.000 0.267 27 E C -1.734 174.927 176.600 0.101 0.000 0.906 27 E CA -1.620 54.815 56.400 0.058 0.000 0.781 27 E CB 3.014 32.834 29.700 0.201 0.000 1.261 27 E HN -0.069 8.171 8.360 -0.200 0.000 0.436 28 E N -0.279 119.999 120.200 0.130 0.000 2.359 28 E HA 0.785 5.350 4.350 0.129 -0.138 0.266 28 E C -1.317 175.360 176.600 0.128 0.000 0.920 28 E CA -1.801 54.661 56.400 0.103 0.000 0.788 28 E CB 3.554 33.258 29.700 0.008 0.000 1.279 28 E HN 0.119 8.545 8.360 0.109 0.000 0.438 29 V N -3.397 116.528 119.914 0.018 0.000 3.167 29 V HA 0.470 4.654 4.120 0.108 0.000 0.310 29 V C -0.578 175.513 176.094 -0.005 0.000 1.207 29 V CA -3.174 59.133 62.300 0.010 0.000 1.059 29 V CB 3.795 35.542 31.823 -0.125 0.000 1.079 29 V HN 0.535 8.688 8.190 -0.061 0.000 0.446 30 T N -1.417 113.208 114.554 0.118 0.000 3.145 30 T HA 0.199 4.691 4.350 0.072 -0.099 0.362 30 T C -0.535 174.299 174.700 0.223 0.000 1.340 30 T CA -1.293 60.887 62.100 0.133 0.000 1.069 30 T CB -0.342 68.618 68.868 0.154 0.000 1.129 30 T HN 0.351 8.687 8.240 0.160 0.000 0.585 31 Y N 6.854 127.117 120.300 -0.061 0.000 2.594 31 Y HA 0.158 4.651 4.550 -0.096 0.000 0.344 31 Y C -1.344 174.529 175.900 -0.044 0.000 1.185 31 Y CA -1.770 56.289 58.100 -0.069 0.000 1.565 31 Y CB -1.938 36.493 38.460 -0.048 0.000 1.415 31 Y HN -0.459 7.947 8.280 0.209 0.000 0.488 32 K N 2.317 122.750 120.400 0.055 0.000 2.118 32 K HA 0.373 4.728 4.320 0.058 0.000 0.254 32 K C -1.368 175.234 176.600 0.003 0.000 0.961 32 K CA -1.781 54.526 56.287 0.034 0.000 0.876 32 K CB 3.507 36.020 32.500 0.021 0.000 1.077 32 K HN -0.020 8.238 8.250 0.012 0.000 0.440 33 c N 0.809 119.442 118.600 0.053 0.000 2.345 33 c HA 0.143 4.720 4.570 0.012 0.000 0.369 33 c C -0.277 173.922 174.090 0.181 0.000 1.273 33 c CA -0.406 55.973 56.329 0.082 0.000 2.310 33 c CB 0.704 43.294 42.510 0.133 0.000 2.219 33 c HN 0.349 8.624 8.230 0.075 0.000 0.587 34 F N 0.530 120.537 119.950 0.095 0.000 2.321 34 F HA 0.298 4.874 4.527 0.082 0.000 0.318 34 F C -0.425 175.487 175.800 0.186 0.000 1.129 34 F CA -2.370 55.714 58.000 0.141 0.000 1.074 34 F CB 1.437 40.547 39.000 0.183 0.000 1.432 34 F HN 0.180 8.671 8.300 0.319 0.000 0.502 35 E N 0.439 120.800 120.200 0.267 0.000 2.130 35 E HA -0.061 4.348 4.350 0.098 0.000 0.284 35 E C 0.020 176.562 176.600 -0.096 0.000 1.018 35 E CA 0.547 56.968 56.400 0.035 0.000 0.817 35 E CB -0.116 29.560 29.700 -0.040 0.000 1.078 35 E HN 0.248 8.719 8.360 0.185 0.000 0.396 36 G N 5.728 114.486 108.800 -0.070 0.000 2.273 36 G HA2 -0.237 3.594 3.960 -0.216 0.000 0.162 36 G HA3 -0.237 3.517 3.960 -0.344 0.000 0.162 36 G C -1.208 173.426 174.900 -0.443 0.000 1.006 36 G CA -0.514 44.430 45.100 -0.259 0.000 0.704 36 G HN 0.481 8.774 8.290 0.004 0.000 0.487 37 F N 0.946 120.889 119.950 -0.012 0.000 2.482 37 F HA 0.186 4.693 4.527 -0.034 0.000 0.331 37 F C -0.581 175.230 175.800 0.018 0.000 1.115 37 F CA -0.960 57.040 58.000 0.000 0.000 0.955 37 F CB 2.003 41.031 39.000 0.047 0.000 1.136 37 F HN -0.915 7.423 8.300 0.170 0.064 0.452 38 G N 3.948 112.842 108.800 0.156 0.000 2.372 38 G HA2 0.091 4.104 3.960 0.087 0.000 0.283 38 G HA3 0.091 4.093 3.960 0.068 0.000 0.283 38 G C -2.243 172.737 174.900 0.134 0.000 1.177 38 G CA -1.015 44.147 45.100 0.105 0.000 0.842 38 G HN -0.080 8.196 8.290 0.134 0.094 0.503 39 I N 2.276 122.914 120.570 0.112 0.000 2.392 39 I HA 0.367 4.757 4.170 0.123 -0.146 0.295 39 I C -1.537 174.633 176.117 0.088 0.000 0.985 39 I CA -1.302 60.063 61.300 0.108 0.000 1.221 39 I CB 2.418 40.480 38.000 0.104 0.000 1.366 39 I HN 0.098 8.365 8.210 0.096 0.000 0.467 40 D N 7.989 128.446 120.400 0.094 0.000 2.780 40 D HA 0.313 4.997 4.640 0.073 0.000 0.242 40 D C -1.701 174.665 176.300 0.111 0.000 1.135 40 D CA -0.962 53.089 54.000 0.084 0.000 0.859 40 D CB 3.346 44.189 40.800 0.072 0.000 1.530 40 D HN 0.595 9.029 8.370 0.106 0.000 0.493 41 G N 2.257 111.123 108.800 0.110 0.000 2.655 41 G HA2 -0.258 3.790 3.960 0.146 0.000 0.680 41 G HA3 -0.258 3.858 3.960 0.259 0.000 0.680 41 G C -2.603 172.369 174.900 0.120 0.000 1.302 41 G CA -0.568 44.634 45.100 0.169 0.000 0.872 41 G HN 0.109 8.450 8.290 0.085 0.000 0.540 42 P HA 0.025 4.421 4.420 -0.040 0.000 0.273 42 P C -1.328 175.895 177.300 -0.128 0.000 1.258 42 P CA -0.519 62.526 63.100 -0.092 0.000 0.802 42 P CB 0.788 32.347 31.700 -0.235 0.000 1.040 43 A N -3.341 119.398 122.820 -0.134 0.000 2.674 43 A HA 0.169 4.550 4.320 0.014 -0.052 0.286 43 A C -2.022 175.533 177.584 -0.049 0.000 0.980 43 A CA -0.667 51.346 52.037 -0.040 0.000 1.028 43 A CB 0.758 19.769 19.000 0.018 0.000 1.199 43 A HN 0.075 8.145 8.150 -0.134 0.000 0.499 44 I N -7.356 113.088 120.570 -0.209 0.000 3.095 44 I HA 0.662 4.939 4.170 -0.136 -0.189 0.310 44 I C -2.322 173.563 176.117 -0.387 0.000 1.196 44 I CA -2.912 58.256 61.300 -0.221 0.000 0.985 44 I CB 3.414 41.316 38.000 -0.164 0.000 1.250 44 I HN -0.805 7.154 8.210 -0.417 0.000 0.446 45 A N -0.020 122.482 122.820 -0.530 0.000 2.532 45 A HA 0.455 4.830 4.320 -0.251 -0.206 0.290 45 A C -2.265 175.225 177.584 -0.157 0.000 1.143 45 A CA -1.264 50.465 52.037 -0.513 0.000 0.728 45 A CB 3.918 22.050 19.000 -1.447 0.000 1.317 45 A HN 0.179 8.049 8.150 -0.467 0.000 0.414 46 K N -1.815 118.599 120.400 0.022 0.000 2.395 46 K HA 0.708 5.209 4.320 0.081 -0.132 0.247 46 K C -1.551 174.992 176.600 -0.095 0.000 0.973 46 K CA -2.102 54.203 56.287 0.030 0.000 0.828 46 K CB 5.070 37.530 32.500 -0.066 0.000 1.272 46 K HN -0.259 8.075 8.250 0.030 -0.066 0.439 47 c N 2.694 121.036 118.600 -0.429 0.000 2.325 47 c HA 0.278 3.783 4.570 -1.774 0.000 0.347 47 c C -0.276 173.358 174.090 -0.761 0.000 1.263 47 c CA -1.279 54.408 56.329 -1.070 0.000 1.806 47 c CB -1.158 40.756 42.510 -0.994 0.000 2.405 47 c HN 0.213 8.283 8.230 -0.266 0.000 0.537 48 L N 10.570 131.406 121.223 -0.646 0.000 2.599 48 L HA 0.231 4.351 4.340 -0.366 0.000 0.241 48 L C 0.264 176.998 176.870 -0.226 0.000 1.207 48 L CA -1.268 53.359 54.840 -0.355 0.000 0.987 48 L CB -0.853 41.084 42.059 -0.203 0.000 1.318 48 L HN 0.685 8.441 8.230 -0.791 0.000 0.458 49 G N 3.103 111.814 108.800 -0.147 0.000 5.359 49 G HA2 -0.624 3.588 3.960 0.240 0.000 0.333 49 G HA3 -0.624 3.378 3.960 0.070 0.000 0.333 49 G C -0.440 174.406 174.900 -0.090 0.000 1.365 49 G CA 1.987 47.110 45.100 0.037 0.000 1.008 49 G HN 0.060 8.161 8.290 -0.315 0.000 0.816 50 E N 3.007 123.141 120.200 -0.109 0.000 2.391 50 E HA 0.078 4.392 4.350 -0.060 0.000 0.206 50 E C -0.302 176.227 176.600 -0.117 0.000 0.851 50 E CA -0.077 56.275 56.400 -0.081 0.000 1.059 50 E CB 1.937 31.625 29.700 -0.020 0.000 1.065 50 E HN -0.126 8.141 8.360 -0.093 0.037 0.512 51 K N -1.578 118.725 120.400 -0.161 0.000 2.210 51 K HA 0.192 4.541 4.320 0.049 0.000 0.236 51 K C -1.713 174.690 176.600 -0.329 0.000 1.016 51 K CA -1.267 54.964 56.287 -0.093 0.000 0.913 51 K CB 1.719 34.211 32.500 -0.014 0.000 1.141 51 K HN -0.651 7.505 8.250 -0.156 0.000 0.462 52 W N -1.346 119.949 121.300 -0.009 0.000 2.647 52 W HA 0.605 5.367 4.660 -0.071 -0.144 0.353 52 W C 0.074 176.574 176.519 -0.031 0.000 1.080 52 W CA -0.722 56.603 57.345 -0.035 0.000 1.208 52 W CB 2.264 31.729 29.460 0.009 0.000 1.396 52 W HN 0.084 8.427 8.180 0.271 0.000 0.573 53 S N -0.536 115.247 115.700 0.138 0.000 2.718 53 S HA 0.231 4.742 4.470 0.069 0.000 0.300 53 S C -1.127 173.546 174.600 0.121 0.000 1.117 53 S CA -1.274 56.972 58.200 0.077 0.000 1.002 53 S CB 1.372 64.577 63.200 0.008 0.000 1.092 53 S HN 0.352 8.651 8.310 0.159 0.107 0.542 54 H N 1.022 120.101 119.070 0.015 0.000 2.384 54 H HA -0.233 4.342 4.556 0.032 0.000 0.280 54 H C -2.056 173.304 175.328 0.054 0.000 0.763 54 H CA -0.605 55.455 56.048 0.019 0.000 0.915 54 H CB -0.256 29.501 29.762 -0.008 0.000 1.497 54 H HN 0.242 8.575 8.280 0.088 0.000 0.269 55 P HA 0.339 5.106 4.420 0.578 0.000 0.294 55 P C -2.325 175.017 177.300 0.070 0.000 1.294 55 P CA -1.780 61.488 63.100 0.280 0.000 0.827 55 P CB 0.831 32.622 31.700 0.151 0.000 0.992 56 P HA 0.150 4.962 4.420 0.653 0.000 0.275 56 P C -0.478 176.904 177.300 0.137 0.000 1.266 56 P CA -0.822 62.526 63.100 0.413 0.000 0.793 56 P CB 1.001 32.896 31.700 0.324 0.000 1.074 57 S N 0.846 116.622 115.700 0.128 0.000 2.577 57 S HA 0.279 4.787 4.470 0.063 0.000 0.294 57 S C -1.239 173.421 174.600 0.100 0.000 1.161 57 S CA -1.032 57.217 58.200 0.082 0.000 1.143 57 S CB 0.267 63.506 63.200 0.064 0.000 0.991 57 S HN -0.162 8.252 8.310 0.173 0.000 0.475 58 c N 6.244 124.900 118.600 0.093 0.000 2.136 58 c HA 0.463 5.263 4.570 0.144 -0.143 0.381 58 c C 0.013 174.213 174.090 0.183 0.000 1.039 58 c CA -0.795 55.606 56.329 0.119 0.000 1.491 58 c CB -2.015 40.510 42.510 0.026 0.000 1.663 58 c HN 0.681 8.955 8.230 0.074 0.000 0.470 59 I N 0.000 120.673 120.570 0.171 0.000 0.000 59 I HA 0.000 4.276 4.170 0.177 0.000 0.000 59 I CA 0.000 61.393 61.300 0.156 0.000 0.000 59 I CB 0.000 38.054 38.000 0.089 0.000 0.000 59 I HN 0.000 8.259 8.210 0.139 0.034 0.000