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 1oa5_1_5 DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 R HA 0.000 3.841 4.340 -0.832 0.000 0.208 1 R C 0.000 176.039 176.300 -0.435 0.000 0.893 1 R CA 0.000 55.790 56.100 -0.516 0.000 0.921 1 R CB 0.000 30.132 30.300 -0.280 0.000 0.687 2 P HA -0.050 4.157 4.420 -0.356 0.000 0.335 2 P C -0.137 176.806 177.300 -0.595 0.000 1.379 2 P CA -0.659 62.082 63.100 -0.599 0.000 0.794 2 P CB 0.303 31.539 31.700 -0.774 0.000 1.849 3 D N -1.189 118.897 120.400 -0.525 0.000 2.078 3 D HA -0.257 4.286 4.640 -0.163 0.000 0.193 3 D C 1.713 177.878 176.300 -0.224 0.000 0.990 3 D CA 2.486 56.336 54.000 -0.251 0.000 0.827 3 D CB -0.718 40.041 40.800 -0.069 0.000 0.975 3 D HN 0.107 8.182 8.370 -0.491 0.000 0.451 4 F N -4.403 115.554 119.950 0.012 0.000 2.587 4 F HA 0.096 4.639 4.527 0.028 0.000 0.350 4 F C -1.266 174.579 175.800 0.074 0.000 1.230 4 F CA -0.792 57.231 58.000 0.037 0.000 1.404 4 F CB -2.549 36.475 39.000 0.041 0.000 1.509 4 F HN -0.297 7.668 8.300 -0.558 0.000 0.600 5 c N -2.264 116.318 118.600 -0.029 0.000 3.935 5 c HA 0.181 4.939 4.570 0.313 0.000 0.301 5 c C -0.812 173.421 174.090 0.238 0.000 1.874 5 c CA -0.471 55.906 56.329 0.080 0.000 1.723 5 c CB 0.290 42.576 42.510 -0.374 0.000 3.192 5 c HN 0.628 8.692 8.230 -0.070 0.124 0.577 6 L N -1.241 120.060 121.223 0.131 0.000 2.433 6 L HA 0.159 4.578 4.340 0.132 0.000 0.200 6 L C -0.552 176.385 176.870 0.111 0.000 1.059 6 L CA 1.113 56.019 54.840 0.111 0.000 0.835 6 L CB 1.323 43.412 42.059 0.050 0.000 1.076 6 L HN -0.642 7.639 8.230 0.086 0.000 0.481 7 E N -0.598 119.660 120.200 0.097 0.000 2.558 7 E HA -0.121 4.266 4.350 0.061 0.000 0.255 7 E C -1.796 174.865 176.600 0.102 0.000 0.968 7 E CA -1.467 54.980 56.400 0.078 0.000 0.939 7 E CB -0.653 29.077 29.700 0.049 0.000 0.921 7 E HN -0.119 8.295 8.360 0.091 0.000 0.477 8 P HA 0.058 4.533 4.420 0.091 0.000 0.272 8 P C -1.799 175.508 177.300 0.011 0.000 1.230 8 P CA -1.217 61.920 63.100 0.063 0.000 0.788 8 P CB -0.003 31.723 31.700 0.044 0.000 0.949 9 P HA -0.167 3.950 4.420 -0.505 0.000 0.261 9 P C -1.289 175.949 177.300 -0.104 0.000 1.165 9 P CA 0.443 63.308 63.100 -0.392 0.000 0.759 9 P CB 0.239 31.468 31.700 -0.785 0.000 0.772 10 Y N 6.277 126.478 120.300 -0.166 0.000 2.363 10 Y HA 0.130 4.682 4.550 0.002 0.000 0.325 10 Y C -0.627 175.379 175.900 0.176 0.000 0.984 10 Y CA -0.736 57.366 58.100 0.003 0.000 1.248 10 Y CB 2.153 40.616 38.460 0.004 0.000 1.116 10 Y HN 0.349 8.577 8.280 -0.086 0.000 0.470 11 T N 8.902 123.400 114.554 -0.094 0.000 2.851 11 T HA -0.061 4.657 4.350 0.462 -0.091 0.262 11 T C -0.077 174.664 174.700 0.068 0.000 1.043 11 T CA 1.557 63.735 62.100 0.130 0.000 1.140 11 T CB 1.083 69.944 68.868 -0.012 0.000 0.872 11 T HN 0.326 8.386 8.240 -0.299 0.000 0.446 12 G N -1.489 107.090 108.800 -0.369 0.000 2.707 12 G HA2 -0.232 4.036 3.960 0.220 0.000 0.686 12 G HA3 -0.232 3.648 3.960 -0.134 0.000 0.686 12 G C -2.032 172.812 174.900 -0.092 0.000 1.315 12 G CA -0.738 44.306 45.100 -0.093 0.000 0.832 12 G HN -0.735 7.053 8.290 -0.837 0.000 0.573 13 P HA -0.103 4.292 4.420 -0.042 0.000 0.216 13 P C 0.639 177.908 177.300 -0.052 0.000 1.153 13 P CA 1.429 64.516 63.100 -0.022 0.000 0.848 13 P CB 0.375 32.088 31.700 0.022 0.000 0.787 14 c N 0.825 119.387 118.600 -0.065 0.000 2.745 14 c HA -0.124 4.399 4.570 -0.078 0.000 0.387 14 c C -0.132 173.875 174.090 -0.137 0.000 1.312 14 c CA 1.572 57.837 56.329 -0.105 0.000 2.204 14 c CB 0.333 42.756 42.510 -0.145 0.000 2.686 14 c HN -0.369 7.837 8.230 -0.039 0.000 0.705 15 K N -1.107 119.215 120.400 -0.129 0.000 3.253 15 K HA 0.088 4.321 4.320 -0.144 0.000 0.174 15 K C -1.665 174.858 176.600 -0.128 0.000 1.071 15 K CA -0.950 55.261 56.287 -0.126 0.000 0.836 15 K CB -1.291 31.156 32.500 -0.089 0.000 0.922 15 K HN 0.179 8.361 8.250 -0.113 0.000 0.565 16 A N -0.050 122.669 122.820 -0.168 0.000 2.327 16 A HA 0.291 4.549 4.320 -0.104 0.000 0.283 16 A C 0.328 177.831 177.584 -0.135 0.000 1.127 16 A CA -0.741 51.212 52.037 -0.139 0.000 0.810 16 A CB 1.246 20.156 19.000 -0.151 0.000 1.066 16 A HN 0.565 8.456 8.150 -0.226 0.124 0.492 17 R N 3.497 123.939 120.500 -0.096 0.000 4.828 17 R HA -0.163 4.118 4.340 -0.098 0.000 0.167 17 R C -0.911 175.336 176.300 -0.088 0.000 2.071 17 R CA 0.042 56.090 56.100 -0.088 0.000 1.630 17 R CB -1.924 28.340 30.300 -0.061 0.000 1.359 17 R HN 0.559 8.780 8.270 -0.080 0.000 0.834 18 I N 3.468 123.970 120.570 -0.113 0.000 2.268 18 I HA -0.015 4.130 4.170 -0.041 0.000 0.290 18 I C -1.397 174.649 176.117 -0.119 0.000 1.125 18 I CA -0.864 60.393 61.300 -0.072 0.000 1.236 18 I CB -0.580 37.398 38.000 -0.037 0.000 1.469 18 I HN 0.867 8.904 8.210 -0.150 0.083 0.512 19 I N 6.436 126.930 120.570 -0.126 0.000 2.496 19 I HA 0.086 4.176 4.170 -0.338 -0.123 0.285 19 I C -0.112 175.890 176.117 -0.191 0.000 1.080 19 I CA -0.735 60.434 61.300 -0.218 0.000 1.404 19 I CB -1.672 36.234 38.000 -0.156 0.000 1.403 19 I HN -0.349 7.812 8.210 -0.082 0.000 0.539 20 R N 2.863 123.146 120.500 -0.362 0.000 2.962 20 R HA 0.350 4.802 4.340 0.187 0.000 0.256 20 R C -2.305 174.069 176.300 0.124 0.000 1.199 20 R CA -2.646 53.452 56.100 -0.004 0.000 1.012 20 R CB 4.239 34.627 30.300 0.146 0.000 1.289 20 R HN 0.063 7.925 8.270 -0.679 0.000 0.462 21 Y N -3.917 116.711 120.300 0.546 0.000 2.468 21 Y HA 0.366 5.403 4.550 0.646 -0.099 0.342 21 Y C -1.058 175.290 175.900 0.747 0.000 1.021 21 Y CA -0.488 57.978 58.100 0.610 0.000 1.079 21 Y CB 2.562 41.229 38.460 0.346 0.000 1.226 21 Y HN -0.401 8.404 8.280 0.875 0.000 0.460 22 F N -1.326 118.908 119.950 0.474 0.000 2.706 22 F HA 0.398 5.232 4.527 0.511 0.000 0.328 22 F C -2.945 173.046 175.800 0.318 0.000 1.123 22 F CA -2.171 55.983 58.000 0.256 0.000 0.978 22 F CB 3.031 41.776 39.000 -0.426 0.000 1.404 22 F HN 0.911 9.581 8.300 0.617 0.000 0.497 23 Y N 1.031 121.234 120.300 -0.161 0.000 2.342 23 Y HA 0.335 4.624 4.550 -0.436 0.000 0.338 23 Y C -1.613 174.047 175.900 -0.400 0.000 0.965 23 Y CA -1.578 56.335 58.100 -0.313 0.000 1.159 23 Y CB 1.782 40.277 38.460 0.058 0.000 1.157 23 Y HN 0.898 9.999 8.280 0.559 -0.486 0.486 24 N N 8.754 126.759 118.700 -1.160 0.000 2.663 24 N HA 0.001 4.742 4.740 0.001 0.000 0.250 24 N C -0.191 174.868 175.510 -0.752 0.000 1.129 24 N CA -1.711 50.983 53.050 -0.593 0.000 0.995 24 N CB -0.502 37.760 38.487 -0.375 0.000 1.324 24 N HN -0.011 7.720 8.380 -1.082 0.000 0.512 25 A N 5.852 128.291 122.820 -0.635 0.000 2.172 25 A HA -0.115 3.869 4.320 -0.560 0.000 0.216 25 A C 1.258 178.754 177.584 -0.146 0.000 1.154 25 A CA 1.985 53.800 52.037 -0.370 0.000 0.701 25 A CB -0.301 18.722 19.000 0.038 0.000 0.789 25 A HN 0.203 8.144 8.150 -0.348 0.000 0.465 26 K N -2.419 117.918 120.400 -0.106 0.000 2.283 26 K HA -0.153 4.155 4.320 -0.020 0.000 0.202 26 K C 0.425 176.993 176.600 -0.053 0.000 1.048 26 K CA 1.207 57.469 56.287 -0.041 0.000 0.948 26 K CB 0.504 33.001 32.500 -0.006 0.000 0.742 26 K HN -0.218 8.094 8.250 -0.107 -0.126 0.458 27 A N -4.378 118.382 122.820 -0.100 0.000 2.340 27 A HA 0.207 4.500 4.320 -0.044 0.000 0.213 27 A C -0.280 177.253 177.584 -0.084 0.000 1.299 27 A CA 0.099 52.092 52.037 -0.074 0.000 0.994 27 A CB 1.977 20.938 19.000 -0.065 0.000 1.132 27 A HN -0.573 7.538 8.150 -0.167 -0.062 0.519 28 G N -1.112 107.596 108.800 -0.153 0.000 2.164 28 G HA2 -0.296 3.664 3.960 0.000 0.000 0.212 28 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.212 28 G C -1.563 173.305 174.900 -0.054 0.000 1.031 28 G CA 0.195 45.257 45.100 -0.063 0.000 0.730 28 G HN -0.075 8.061 8.290 -0.256 0.000 0.501 29 L N -2.894 118.202 121.223 -0.211 0.000 2.518 29 L HA 0.348 4.692 4.340 0.007 0.000 0.257 29 L C -1.356 175.363 176.870 -0.252 0.000 0.980 29 L CA -0.947 53.822 54.840 -0.118 0.000 0.837 29 L CB 3.785 45.793 42.059 -0.085 0.000 1.410 29 L HN -0.660 7.335 8.230 -0.391 0.000 0.410 30 c N 3.034 121.562 118.600 -0.120 0.000 2.580 30 c HA 0.012 4.444 4.570 -0.373 -0.085 0.371 30 c C -0.684 173.250 174.090 -0.260 0.000 1.308 30 c CA 0.451 56.653 56.329 -0.212 0.000 2.428 30 c CB -0.309 42.166 42.510 -0.059 0.000 2.529 30 c HN 0.417 8.629 8.230 -0.030 0.000 0.657 31 Q N -1.243 118.315 119.800 -0.404 0.000 2.630 31 Q HA 0.388 4.733 4.340 0.007 0.000 0.295 31 Q C -1.558 174.536 176.000 0.157 0.000 0.944 31 Q CA -0.733 54.999 55.803 -0.118 0.000 0.766 31 Q CB 4.785 33.478 28.738 -0.076 0.000 1.471 31 Q HN 0.672 8.552 8.270 -0.650 0.000 0.416 32 T N -1.564 113.135 114.554 0.241 0.000 2.874 32 T HA 0.537 5.041 4.350 0.088 -0.101 0.281 32 T C -0.730 174.261 174.700 0.486 0.000 0.994 32 T CA -0.968 61.239 62.100 0.178 0.000 1.015 32 T CB 1.354 70.152 68.868 -0.117 0.000 1.028 32 T HN 0.098 8.446 8.240 0.180 0.000 0.523 33 F N -1.761 118.235 119.950 0.076 0.000 3.052 33 F HA 0.336 4.853 4.527 -0.016 0.000 0.323 33 F C -2.808 172.983 175.800 -0.016 0.000 1.178 33 F CA -1.412 56.591 58.000 0.005 0.000 0.892 33 F CB 1.502 40.413 39.000 -0.147 0.000 1.416 33 F HN 0.555 8.937 8.300 0.137 0.000 0.488 34 V N -0.534 119.109 119.914 -0.452 0.000 2.409 34 V HA 0.191 3.978 4.120 -0.554 0.000 0.291 34 V C -2.327 173.507 176.094 -0.434 0.000 1.020 34 V CA -0.659 61.351 62.300 -0.483 0.000 0.848 34 V CB 2.067 33.778 31.823 -0.186 0.000 0.990 34 V HN 0.569 8.756 8.190 -0.004 0.000 0.430 35 Y N 8.253 128.192 120.300 -0.603 0.000 2.328 35 Y HA 0.296 4.857 4.550 0.018 0.000 0.337 35 Y C -0.616 175.225 175.900 -0.098 0.000 1.008 35 Y CA -2.390 55.587 58.100 -0.205 0.000 1.129 35 Y CB 2.449 40.830 38.460 -0.132 0.000 1.185 35 Y HN 0.459 8.486 8.280 -0.423 0.000 0.476 36 G N 4.495 113.081 108.800 -0.357 0.000 2.442 36 G HA2 -0.336 3.590 3.960 -0.303 0.000 0.219 36 G HA3 -0.336 3.441 3.960 -0.290 0.010 0.219 36 G C -0.527 173.915 174.900 -0.764 0.000 1.141 36 G CA 1.598 46.432 45.100 -0.443 0.000 0.763 36 G HN 0.825 9.002 8.290 0.030 0.131 0.554 37 G N -3.570 104.198 108.800 -1.720 0.000 2.617 37 G HA2 -0.234 3.394 3.960 -0.554 0.000 0.197 37 G HA3 -0.234 3.022 3.960 -1.173 0.000 0.197 37 G C -1.401 173.203 174.900 -0.493 0.000 1.017 37 G CA -0.242 44.178 45.100 -1.133 0.000 0.713 37 G HN -0.341 6.121 8.290 -3.031 0.009 0.481 38 c N -1.215 117.237 118.600 -0.246 0.000 2.779 38 c HA 0.482 5.182 4.570 0.217 0.000 0.314 38 c C -0.612 173.675 174.090 0.328 0.000 1.231 38 c CA -2.662 53.751 56.329 0.139 0.000 1.652 38 c CB 2.519 45.059 42.510 0.049 0.000 2.198 38 c HN -0.172 7.835 8.230 -0.373 0.000 0.483 39 R N -1.792 118.875 120.500 0.277 0.000 3.267 39 R HA -0.461 3.955 4.340 0.128 0.000 0.254 39 R C -0.655 175.836 176.300 0.319 0.000 0.993 39 R CA 0.507 56.753 56.100 0.243 0.000 0.670 39 R CB -1.854 28.614 30.300 0.280 0.000 1.125 39 R HN 0.631 9.025 8.270 0.207 0.000 0.434 40 A N -1.566 121.404 122.820 0.249 0.000 2.260 40 A HA 0.052 4.527 4.320 0.258 0.000 0.278 40 A C -0.449 177.088 177.584 -0.078 0.000 1.269 40 A CA -0.139 51.927 52.037 0.049 0.000 0.824 40 A CB 1.569 20.345 19.000 -0.374 0.000 1.238 40 A HN -0.108 8.183 8.150 0.235 0.000 0.507 41 K N -3.923 116.403 120.400 -0.124 0.000 2.213 41 K HA 0.223 4.451 4.320 -0.153 0.000 0.254 41 K C 0.116 176.629 176.600 -0.144 0.000 1.062 41 K CA -1.737 54.465 56.287 -0.141 0.000 0.884 41 K CB 1.446 33.868 32.500 -0.129 0.000 1.437 41 K HN 0.037 8.201 8.250 -0.143 0.000 0.464 42 R N -1.099 119.342 120.500 -0.098 0.000 2.073 42 R HA -0.235 3.996 4.340 -0.182 0.000 0.229 42 R C 1.334 177.543 176.300 -0.153 0.000 1.120 42 R CA 2.140 58.177 56.100 -0.105 0.000 0.967 42 R CB 0.498 30.826 30.300 0.045 0.000 0.862 42 R HN -0.098 8.460 8.270 -0.065 -0.326 0.436 43 N N 1.953 120.641 118.700 -0.019 0.000 2.991 43 N HA -0.265 4.627 4.740 0.253 0.000 0.324 43 N C -1.856 173.579 175.510 -0.125 0.000 1.208 43 N CA 0.679 53.776 53.050 0.079 0.000 1.190 43 N CB -1.418 37.175 38.487 0.177 0.000 1.443 43 N HN 0.294 9.370 8.380 0.013 -0.689 0.542 44 N N -0.623 117.786 118.700 -0.485 0.000 2.336 44 N HA 0.148 4.829 4.740 -0.098 0.000 0.290 44 N C -2.231 172.787 175.510 -0.820 0.000 1.058 44 N CA -0.172 52.645 53.050 -0.389 0.000 0.865 44 N CB 2.623 40.931 38.487 -0.299 0.000 1.581 44 N HN 0.077 7.908 8.380 -0.802 0.068 0.480 45 F N 0.905 120.996 119.950 0.236 0.000 2.726 45 F HA 0.340 4.927 4.527 0.100 0.000 0.324 45 F C -0.890 175.066 175.800 0.261 0.000 1.140 45 F CA -1.193 56.919 58.000 0.187 0.000 0.964 45 F CB 4.204 43.306 39.000 0.169 0.000 1.399 45 F HN 0.530 9.072 8.300 0.404 0.000 0.491 46 K N -0.075 120.549 120.400 0.374 0.000 2.391 46 K HA 0.008 4.555 4.320 0.379 0.000 0.197 46 K C -1.380 175.275 176.600 0.092 0.000 1.087 46 K CA 0.653 57.109 56.287 0.282 0.000 1.012 46 K CB 1.148 33.742 32.500 0.155 0.000 0.925 46 K HN 0.543 9.007 8.250 0.357 0.000 0.547 47 S N -3.233 112.362 115.700 -0.175 0.000 2.627 47 S HA 0.161 3.603 4.470 -1.713 0.000 0.283 47 S C -0.400 173.756 174.600 -0.741 0.000 1.127 47 S CA -1.791 55.910 58.200 -0.833 0.000 0.863 47 S CB 3.644 66.614 63.200 -0.384 0.000 1.121 47 S HN -0.909 7.425 8.310 0.039 0.000 0.479 48 A N 2.394 124.701 122.820 -0.855 0.000 1.930 48 A HA -0.173 4.165 4.320 0.031 0.000 0.217 48 A C 1.689 179.174 177.584 -0.165 0.000 1.175 48 A CA 3.334 55.251 52.037 -0.199 0.000 0.627 48 A CB -0.784 18.208 19.000 -0.014 0.000 0.815 48 A HN 0.772 8.251 8.150 -1.119 0.000 0.443 49 E N -1.294 118.793 120.200 -0.188 0.000 2.072 49 E HA -0.290 3.994 4.350 -0.109 0.000 0.191 49 E C 2.451 178.955 176.600 -0.159 0.000 0.985 49 E CA 3.174 59.492 56.400 -0.136 0.000 0.801 49 E CB -0.739 28.895 29.700 -0.111 0.000 0.750 49 E HN 0.289 8.498 8.360 -0.239 0.008 0.452 50 D N 1.766 122.063 120.400 -0.171 0.000 2.092 50 D HA -0.283 4.289 4.640 -0.114 0.000 0.193 50 D C 2.236 178.296 176.300 -0.400 0.000 0.994 50 D CA 4.912 58.819 54.000 -0.156 0.000 0.828 50 D CB -0.006 40.786 40.800 -0.014 0.000 0.963 50 D HN 0.562 8.734 8.370 -0.191 0.084 0.450 51 c N 0.676 118.951 118.600 -0.542 0.000 2.429 51 c HA -0.383 2.751 4.570 -2.394 0.000 0.277 51 c C 1.600 175.369 174.090 -0.536 0.000 1.262 51 c CA 3.962 59.671 56.329 -1.034 0.000 1.733 51 c CB -1.546 40.681 42.510 -0.470 0.000 2.010 51 c HN -0.183 7.873 8.230 -0.289 0.000 0.483 52 M N 0.918 120.353 119.600 -0.275 0.000 2.099 52 M HA -0.212 4.197 4.480 -0.119 0.000 0.262 52 M C 2.408 178.614 176.300 -0.157 0.000 1.067 52 M CA 1.881 57.086 55.300 -0.158 0.000 1.124 52 M CB -1.442 31.101 32.600 -0.094 0.000 1.353 52 M HN 0.095 8.245 8.290 -0.234 0.000 0.410 53 R N -0.753 119.653 120.500 -0.156 0.000 2.189 53 R HA -0.188 4.103 4.340 -0.083 0.000 0.218 53 R C 1.710 177.950 176.300 -0.101 0.000 1.074 53 R CA 3.161 59.196 56.100 -0.107 0.000 0.991 53 R CB -0.154 30.094 30.300 -0.086 0.000 0.883 53 R HN 0.555 8.609 8.270 -0.171 0.113 0.457 54 T N -0.317 114.140 114.554 -0.162 0.000 2.990 54 T HA 0.104 4.462 4.350 0.014 0.000 0.237 54 T C 0.397 175.135 174.700 0.063 0.000 1.009 54 T CA 2.573 64.642 62.100 -0.052 0.000 1.195 54 T CB 0.808 69.635 68.868 -0.068 0.000 0.885 54 T HN -0.281 7.768 8.240 -0.272 0.028 0.424 55 c N 3.585 122.124 118.600 -0.102 0.000 2.522 55 c HA 0.083 4.718 4.570 0.108 0.000 0.280 55 c C 2.114 175.937 174.090 -0.445 0.000 1.303 55 c CA 0.946 57.192 56.329 -0.139 0.000 1.709 55 c CB -1.119 41.255 42.510 -0.226 0.000 2.071 55 c HN -0.361 7.596 8.230 -0.454 0.000 0.492 56 G N -0.168 108.403 108.800 -0.382 0.000 2.736 56 G HA2 -0.343 3.605 3.960 -0.101 0.000 0.214 56 G HA3 -0.343 3.472 3.960 -0.241 0.000 0.214 56 G C 1.317 176.124 174.900 -0.155 0.000 1.327 56 G CA 1.655 46.624 45.100 -0.218 0.000 0.818 56 G HN 0.430 8.397 8.290 -0.353 0.111 0.611 57 G N 1.191 109.927 108.800 -0.107 0.000 2.934 57 G HA2 -0.405 3.509 3.960 -0.076 0.000 0.231 57 G HA3 -0.405 3.519 3.960 -0.061 0.000 0.231 57 G C -1.092 173.776 174.900 -0.053 0.000 1.235 57 G CA 0.738 45.794 45.100 -0.073 0.000 0.812 57 G HN 0.575 8.661 8.290 -0.109 0.139 0.521 58 A N 0.000 122.788 122.820 -0.054 0.000 2.254 58 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 58 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 58 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 58 A HN 0.000 7.971 8.150 -0.078 0.133 0.486