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 1h0t_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDNKFNKELS VAGREIVTLP NLNDPQKKAF IFSLWDDPSQ SANLLAEAKK DATA SEQUENCE LNDAQAPK 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 V HA 0.000 4.135 4.120 0.025 0.000 0.244 1 V C 0.000 176.150 176.094 0.094 0.000 1.182 1 V CA 0.000 62.334 62.300 0.057 0.000 1.235 1 V CB 0.000 31.842 31.823 0.031 0.000 1.184 2 D N 5.049 125.423 120.400 -0.043 0.000 2.177 2 D HA 0.106 4.614 4.640 -0.220 0.000 0.247 2 D C -1.583 174.363 176.300 -0.591 0.000 1.063 2 D CA -0.368 53.453 54.000 -0.298 0.000 0.867 2 D CB 1.145 41.828 40.800 -0.194 0.000 1.168 2 D HN 0.002 8.337 8.370 -0.058 0.000 0.445 3 N N 2.906 120.846 118.700 -1.266 0.000 2.679 3 N HA 0.028 4.496 4.740 -0.453 0.000 0.302 3 N C -1.524 173.540 175.510 -0.743 0.000 1.941 3 N CA -0.282 52.312 53.050 -0.761 0.000 0.875 3 N CB 0.563 38.758 38.487 -0.487 0.000 1.278 3 N HN 0.178 6.906 8.380 -2.753 0.000 0.490 4 K N -2.985 117.042 120.400 -0.620 0.000 3.619 4 K HA -0.412 3.716 4.320 -0.320 0.000 0.275 4 K C -1.040 175.411 176.600 -0.249 0.000 0.993 4 K CA 0.857 56.928 56.287 -0.360 0.000 0.787 4 K CB -2.713 29.657 32.500 -0.217 0.000 1.431 4 K HN -0.312 7.685 8.250 -0.594 -0.103 0.451 5 F N -0.296 119.597 119.950 -0.094 0.000 2.662 5 F HA 0.038 4.539 4.527 -0.043 0.000 0.365 5 F C -0.312 175.449 175.800 -0.065 0.000 1.222 5 F CA -2.078 55.884 58.000 -0.064 0.000 1.315 5 F CB -2.691 36.274 39.000 -0.058 0.000 1.711 5 F HN -0.337 7.887 8.300 -0.413 -0.173 0.651 6 N N 2.339 121.097 118.700 0.097 0.000 2.250 6 N HA -0.159 4.612 4.740 0.052 0.000 0.181 6 N C 1.800 177.371 175.510 0.102 0.000 1.017 6 N CA 2.369 55.462 53.050 0.071 0.000 0.866 6 N CB -0.292 38.222 38.487 0.045 0.000 0.985 6 N HN -0.056 8.313 8.380 0.074 0.055 0.429 7 K N 0.528 120.987 120.400 0.097 0.000 2.147 7 K HA -0.239 4.122 4.320 0.069 0.000 0.205 7 K C 2.246 178.887 176.600 0.068 0.000 1.049 7 K CA 2.451 58.784 56.287 0.076 0.000 0.936 7 K CB -0.513 32.028 32.500 0.067 0.000 0.722 7 K HN 0.274 8.587 8.250 0.105 0.000 0.446 8 E N -2.034 118.211 120.200 0.075 0.000 2.153 8 E HA -0.240 4.115 4.350 0.009 0.000 0.194 8 E C 2.006 178.646 176.600 0.066 0.000 0.988 8 E CA 2.834 59.256 56.400 0.037 0.000 0.811 8 E CB -0.360 29.338 29.700 -0.003 0.000 0.746 8 E HN 0.385 8.793 8.360 0.112 0.019 0.466 9 L N -2.690 118.597 121.223 0.105 0.000 2.217 9 L HA -0.188 4.234 4.340 0.136 0.000 0.211 9 L C 1.978 178.915 176.870 0.112 0.000 1.107 9 L CA 2.402 57.326 54.840 0.139 0.000 0.783 9 L CB -0.233 41.961 42.059 0.224 0.000 0.919 9 L HN -0.568 7.605 8.230 0.115 0.125 0.442 10 S N -0.124 115.631 115.700 0.092 0.000 2.355 10 S HA -0.257 4.254 4.470 0.069 0.000 0.222 10 S C 2.262 176.890 174.600 0.047 0.000 1.031 10 S CA 3.716 61.956 58.200 0.066 0.000 0.993 10 S CB -0.171 63.064 63.200 0.058 0.000 0.859 10 S HN -0.799 7.437 8.310 0.092 0.130 0.453 11 V N 2.492 122.429 119.914 0.039 0.000 2.331 11 V HA -0.281 3.849 4.120 0.017 0.000 0.242 11 V C 1.614 177.721 176.094 0.022 0.000 1.034 11 V CA 3.016 65.329 62.300 0.022 0.000 1.027 11 V CB -0.429 31.401 31.823 0.012 0.000 0.667 11 V HN -0.693 7.523 8.190 0.043 0.000 0.457 12 A N -0.898 121.942 122.820 0.033 0.000 1.873 12 A HA -0.232 4.102 4.320 0.022 0.000 0.215 12 A C 2.017 179.634 177.584 0.055 0.000 1.186 12 A CA 3.657 55.718 52.037 0.040 0.000 0.616 12 A CB -0.797 18.236 19.000 0.056 0.000 0.823 12 A HN 0.662 8.730 8.150 0.035 0.104 0.442 13 G N -1.974 106.876 108.800 0.082 0.000 2.453 13 G HA2 -0.347 3.778 3.960 0.117 0.000 0.215 13 G HA3 -0.347 3.687 3.960 0.122 0.000 0.215 13 G C 1.354 176.287 174.900 0.055 0.000 1.201 13 G CA 2.084 47.242 45.100 0.097 0.000 0.784 13 G HN -0.352 7.874 8.290 0.089 0.117 0.545 14 R N 1.379 121.904 120.500 0.041 0.000 2.096 14 R HA -0.250 4.104 4.340 0.023 0.000 0.235 14 R C 2.286 178.586 176.300 -0.001 0.000 1.127 14 R CA 2.545 58.658 56.100 0.021 0.000 0.968 14 R CB -0.555 29.757 30.300 0.020 0.000 0.861 14 R HN -0.654 7.646 8.270 0.049 0.000 0.440 15 E N -0.610 119.585 120.200 -0.008 0.000 2.072 15 E HA -0.278 4.054 4.350 -0.030 0.000 0.191 15 E C 2.512 179.070 176.600 -0.070 0.000 0.985 15 E CA 2.842 59.222 56.400 -0.033 0.000 0.801 15 E CB -0.114 29.568 29.700 -0.030 0.000 0.750 15 E HN -0.647 7.715 8.360 0.003 0.000 0.452 16 I N -1.562 118.959 120.570 -0.081 0.000 2.493 16 I HA -0.328 3.663 4.170 -0.299 0.000 0.254 16 I C 2.015 178.065 176.117 -0.110 0.000 1.160 16 I CA 3.464 64.657 61.300 -0.178 0.000 1.445 16 I CB -0.012 37.912 38.000 -0.126 0.000 1.086 16 I HN -0.167 8.019 8.210 -0.039 0.000 0.433 17 V N -1.506 118.389 119.914 -0.033 0.000 2.427 17 V HA -0.286 3.843 4.120 0.015 0.000 0.248 17 V C 0.469 176.550 176.094 -0.022 0.000 1.051 17 V CA 2.901 65.199 62.300 -0.004 0.000 1.048 17 V CB 0.511 32.344 31.823 0.017 0.000 0.666 17 V HN -0.039 8.001 8.190 -0.017 0.140 0.456 18 T N -2.471 112.063 114.554 -0.033 0.000 3.516 18 T HA 0.122 4.455 4.350 -0.028 0.000 0.300 18 T C -0.833 173.842 174.700 -0.042 0.000 0.995 18 T CA -1.340 60.741 62.100 -0.031 0.000 0.982 18 T CB -0.597 68.260 68.868 -0.017 0.000 1.199 18 T HN -0.623 7.596 8.240 -0.036 0.000 0.481 19 L N -0.810 120.374 121.223 -0.065 0.000 2.483 19 L HA 0.403 4.712 4.340 -0.052 0.000 0.275 19 L C -0.089 176.752 176.870 -0.049 0.000 1.220 19 L CA -0.844 53.957 54.840 -0.065 0.000 0.833 19 L CB -1.278 40.722 42.059 -0.098 0.000 1.102 19 L HN -0.672 7.506 8.230 -0.087 0.000 0.490 20 P HA -0.165 4.241 4.420 -0.023 0.000 0.221 20 P C -0.793 176.492 177.300 -0.026 0.000 1.145 20 P CA 2.018 65.102 63.100 -0.027 0.000 0.795 20 P CB 0.149 31.835 31.700 -0.022 0.000 0.775 21 N N -4.308 114.373 118.700 -0.031 0.000 2.241 21 N HA 0.108 4.838 4.740 -0.018 0.000 0.238 21 N C -1.582 173.912 175.510 -0.027 0.000 1.244 21 N CA -0.817 52.218 53.050 -0.023 0.000 0.880 21 N CB 0.793 39.269 38.487 -0.019 0.000 1.179 21 N HN 0.144 8.468 8.380 -0.040 0.032 0.513 22 L N 0.468 121.667 121.223 -0.040 0.000 2.375 22 L HA 0.166 4.490 4.340 -0.027 0.000 0.268 22 L C -1.831 175.026 176.870 -0.022 0.000 1.058 22 L CA -0.733 54.083 54.840 -0.040 0.000 0.803 22 L CB 2.685 44.692 42.059 -0.087 0.000 1.212 22 L HN -0.934 7.268 8.230 -0.046 0.000 0.451 23 N N 0.319 119.015 118.700 -0.006 0.000 2.472 23 N HA 0.092 4.830 4.740 -0.004 0.000 0.289 23 N C 0.371 175.885 175.510 0.006 0.000 1.156 23 N CA -1.475 51.576 53.050 0.001 0.000 0.940 23 N CB 1.767 40.258 38.487 0.007 0.000 1.200 23 N HN 0.076 8.457 8.380 0.002 0.000 0.511 24 D N -1.749 118.652 120.400 0.003 0.000 2.158 24 D HA -0.241 4.404 4.640 0.007 0.000 0.197 24 D C 0.010 176.314 176.300 0.007 0.000 0.995 24 D CA 4.177 58.180 54.000 0.004 0.000 0.846 24 D CB -1.854 38.944 40.800 -0.002 0.000 0.941 24 D HN 0.494 8.864 8.370 -0.000 0.000 0.456 25 P HA -0.070 4.330 4.420 -0.033 0.000 0.218 25 P C 1.593 178.913 177.300 0.033 0.000 1.152 25 P CA 2.079 65.176 63.100 -0.005 0.000 0.826 25 P CB -0.441 31.254 31.700 -0.008 0.000 0.790 26 Q N -1.108 118.738 119.800 0.077 0.000 2.046 26 Q HA -0.304 4.138 4.340 0.169 0.000 0.200 26 Q C 2.564 178.742 176.000 0.297 0.000 0.975 26 Q CA 3.585 59.500 55.803 0.186 0.000 0.836 26 Q CB -0.077 28.773 28.738 0.186 0.000 0.896 26 Q HN -0.557 7.930 8.270 0.056 -0.183 0.428 27 K N -1.886 118.612 120.400 0.162 0.000 2.103 27 K HA -0.374 4.041 4.320 0.159 0.000 0.207 27 K C 2.151 178.884 176.600 0.222 0.000 1.048 27 K CA 3.223 59.602 56.287 0.154 0.000 0.930 27 K CB -0.736 31.786 32.500 0.037 0.000 0.716 27 K HN -0.589 7.713 8.250 0.086 0.000 0.444 28 K N -0.114 120.359 120.400 0.121 0.000 1.978 28 K HA -0.308 4.086 4.320 0.124 0.000 0.214 28 K C 2.250 178.877 176.600 0.044 0.000 1.049 28 K CA 2.948 59.253 56.287 0.031 0.000 0.939 28 K CB -0.327 32.092 32.500 -0.134 0.000 0.721 28 K HN -0.608 7.675 8.250 0.079 0.014 0.441 29 A N -1.507 121.320 122.820 0.011 0.000 1.972 29 A HA -0.207 4.104 4.320 -0.015 0.000 0.219 29 A C 2.505 180.185 177.584 0.160 0.000 1.169 29 A CA 2.860 54.920 52.037 0.038 0.000 0.635 29 A CB -0.879 18.114 19.000 -0.012 0.000 0.810 29 A HN -0.523 7.632 8.150 0.009 0.000 0.446 30 F N 0.159 120.174 119.950 0.108 0.000 2.075 30 F HA -0.307 4.281 4.527 0.101 0.000 0.297 30 F C 2.289 178.194 175.800 0.176 0.000 1.113 30 F CA 4.236 62.308 58.000 0.119 0.000 1.218 30 F CB 0.326 39.377 39.000 0.085 0.000 0.984 30 F HN -0.010 8.421 8.300 0.384 0.100 0.472 31 I N -1.093 119.756 120.570 0.464 0.000 2.226 31 I HA -0.614 3.748 4.170 0.319 0.000 0.245 31 I C 1.886 178.220 176.117 0.362 0.000 1.100 31 I CA 4.608 66.130 61.300 0.369 0.000 1.374 31 I CB -0.242 37.959 38.000 0.335 0.000 1.057 31 I HN 0.685 9.058 8.210 0.462 0.114 0.413 32 F N -1.398 118.640 119.950 0.147 0.000 2.216 32 F HA -0.398 4.227 4.527 0.163 0.000 0.300 32 F C 2.262 178.161 175.800 0.164 0.000 1.085 32 F CA 3.892 61.977 58.000 0.142 0.000 1.326 32 F CB -0.714 38.332 39.000 0.076 0.000 1.027 32 F HN 0.141 8.912 8.300 0.785 0.000 0.497 33 S N 0.382 116.242 115.700 0.268 0.000 2.414 33 S HA -0.246 4.306 4.470 0.136 0.000 0.227 33 S C 1.820 176.508 174.600 0.147 0.000 1.022 33 S CA 3.563 61.849 58.200 0.142 0.000 0.958 33 S CB 0.489 63.701 63.200 0.021 0.000 0.797 33 S HN 0.081 8.443 8.310 0.275 0.113 0.493 34 L N 3.985 125.329 121.223 0.202 0.000 2.046 34 L HA -0.211 4.221 4.340 0.153 0.000 0.208 34 L C 1.047 178.037 176.870 0.199 0.000 1.077 34 L CA 3.003 57.962 54.840 0.199 0.000 0.747 34 L CB -0.372 41.840 42.059 0.254 0.000 0.896 34 L HN 0.212 8.401 8.230 0.244 0.187 0.432 35 W N -2.595 118.716 121.300 0.019 0.000 2.381 35 W HA -0.375 4.274 4.660 -0.018 0.000 0.301 35 W C 1.319 177.830 176.519 -0.014 0.000 1.205 35 W CA 2.537 59.864 57.345 -0.031 0.000 1.285 35 W CB 0.190 29.567 29.460 -0.138 0.000 1.133 35 W HN 0.144 8.441 8.180 0.375 0.108 0.521 36 D N -2.595 117.853 120.400 0.079 0.000 2.117 36 D HA -0.154 4.450 4.640 -0.060 0.000 0.198 36 D C 0.332 176.591 176.300 -0.068 0.000 0.982 36 D CA 2.303 56.296 54.000 -0.011 0.000 0.828 36 D CB 0.914 41.761 40.800 0.079 0.000 0.967 36 D HN -0.812 7.686 8.370 0.213 0.000 0.464 37 D N -2.877 117.514 120.400 -0.015 0.000 2.405 37 D HA 0.506 5.128 4.640 -0.030 0.000 0.264 37 D C -1.665 174.661 176.300 0.044 0.000 1.240 37 D CA -1.937 52.062 54.000 -0.001 0.000 0.893 37 D CB 1.164 41.974 40.800 0.018 0.000 1.198 37 D HN -0.138 8.251 8.370 0.031 0.000 0.514 38 P HA 0.001 4.539 4.420 0.097 -0.059 0.239 38 P C 1.333 178.764 177.300 0.219 0.000 1.184 38 P CA 0.916 64.093 63.100 0.129 0.000 0.760 38 P CB 0.536 32.317 31.700 0.134 0.000 0.884 39 S N 0.989 116.851 115.700 0.270 0.000 2.382 39 S HA -0.250 4.397 4.470 0.296 0.000 0.228 39 S C 0.926 175.540 174.600 0.023 0.000 1.027 39 S CA 3.395 61.734 58.200 0.233 0.000 0.991 39 S CB -0.269 63.068 63.200 0.227 0.000 0.823 39 S HN -0.294 8.117 8.310 0.195 0.016 0.469 40 Q N -1.571 118.253 119.800 0.040 0.000 2.280 40 Q HA 0.169 4.509 4.340 0.001 0.000 0.202 40 Q C 0.891 176.907 176.000 0.026 0.000 0.903 40 Q CA -1.109 54.706 55.803 0.019 0.000 0.948 40 Q CB -0.975 27.782 28.738 0.031 0.000 1.058 40 Q HN -0.619 7.677 8.270 0.067 0.013 0.493 41 S N 2.621 118.331 115.700 0.016 0.000 2.370 41 S HA -0.536 3.986 4.470 0.088 0.000 0.226 41 S C 1.314 175.924 174.600 0.017 0.000 1.033 41 S CA 4.232 62.454 58.200 0.037 0.000 1.011 41 S CB -0.431 62.778 63.200 0.016 0.000 0.852 41 S HN 0.139 8.221 8.310 0.005 0.231 0.457 42 A N 0.056 122.852 122.820 -0.040 0.000 1.877 42 A HA -0.388 3.914 4.320 -0.029 0.000 0.216 42 A C 1.656 179.245 177.584 0.007 0.000 1.186 42 A CA 3.785 55.802 52.037 -0.034 0.000 0.620 42 A CB -0.786 18.168 19.000 -0.076 0.000 0.822 42 A HN -0.412 7.767 8.150 -0.089 -0.082 0.443 43 N N -1.379 117.330 118.700 0.016 0.000 2.244 43 N HA -0.274 4.488 4.740 0.037 0.000 0.183 43 N C 2.289 177.865 175.510 0.109 0.000 1.016 43 N CA 2.925 56.002 53.050 0.046 0.000 0.866 43 N CB -0.293 38.213 38.487 0.031 0.000 0.980 43 N HN -0.115 8.263 8.380 -0.004 0.000 0.430 44 L N 0.301 121.609 121.223 0.142 0.000 2.027 44 L HA -0.304 4.279 4.340 0.406 0.000 0.206 44 L C 1.837 178.875 176.870 0.280 0.000 1.074 44 L CA 3.517 58.543 54.840 0.310 0.000 0.745 44 L CB -0.010 42.212 42.059 0.272 0.000 0.898 44 L HN 0.401 8.465 8.230 0.099 0.225 0.433 45 L N -0.714 120.582 121.223 0.121 0.000 2.012 45 L HA -0.321 4.002 4.340 -0.028 0.000 0.210 45 L C 1.429 178.301 176.870 0.003 0.000 1.073 45 L CA 2.870 57.723 54.840 0.021 0.000 0.748 45 L CB -0.901 41.166 42.059 0.015 0.000 0.891 45 L HN -0.111 8.184 8.230 0.107 0.000 0.431 46 A N -1.868 120.975 122.820 0.038 0.000 1.902 46 A HA -0.442 3.883 4.320 0.008 0.000 0.217 46 A C 1.552 179.171 177.584 0.059 0.000 1.181 46 A CA 3.430 55.486 52.037 0.032 0.000 0.623 46 A CB -0.889 18.132 19.000 0.036 0.000 0.818 46 A HN -0.294 7.886 8.150 0.050 0.000 0.443 47 E N -0.868 119.421 120.200 0.149 0.000 2.160 47 E HA -0.348 4.121 4.350 0.197 0.000 0.195 47 E C 2.120 178.844 176.600 0.207 0.000 0.991 47 E CA 2.501 59.067 56.400 0.277 0.000 0.810 47 E CB -0.481 29.503 29.700 0.473 0.000 0.742 47 E HN 0.147 8.427 8.360 0.169 0.182 0.466 48 A N -0.137 122.588 122.820 -0.159 0.000 1.845 48 A HA -0.376 3.293 4.320 -1.085 0.000 0.215 48 A C 2.071 179.518 177.584 -0.229 0.000 1.195 48 A CA 3.673 55.349 52.037 -0.600 0.000 0.616 48 A CB -0.596 18.029 19.000 -0.624 0.000 0.832 48 A HN 0.274 8.259 8.150 -0.061 0.128 0.443 49 K N -1.967 118.358 120.400 -0.125 0.000 2.057 49 K HA -0.376 3.899 4.320 -0.074 0.000 0.207 49 K C 2.737 179.321 176.600 -0.027 0.000 1.049 49 K CA 3.509 59.757 56.287 -0.065 0.000 0.931 49 K CB -0.291 32.184 32.500 -0.042 0.000 0.714 49 K HN -0.526 7.655 8.250 -0.114 0.000 0.440 50 K N -0.958 119.444 120.400 0.003 0.000 2.063 50 K HA -0.332 3.999 4.320 0.018 0.000 0.208 50 K C 2.432 179.054 176.600 0.037 0.000 1.048 50 K CA 3.485 59.788 56.287 0.028 0.000 0.928 50 K CB -0.108 32.424 32.500 0.053 0.000 0.713 50 K HN -0.010 8.244 8.250 0.007 0.000 0.442 51 L N -1.236 120.020 121.223 0.055 0.000 2.093 51 L HA -0.260 4.127 4.340 0.078 0.000 0.208 51 L C 0.841 177.725 176.870 0.024 0.000 1.085 51 L CA 2.204 57.086 54.840 0.071 0.000 0.755 51 L CB -0.265 41.888 42.059 0.156 0.000 0.904 51 L HN -0.064 8.096 8.230 0.059 0.105 0.435 52 N N -0.510 118.181 118.700 -0.015 0.000 2.205 52 N HA -0.401 4.474 4.740 -0.021 -0.148 0.186 52 N C 1.748 177.254 175.510 -0.007 0.000 1.015 52 N CA 2.986 56.023 53.050 -0.023 0.000 0.862 52 N CB -1.120 37.339 38.487 -0.047 0.000 0.986 52 N HN -0.065 8.208 8.380 -0.036 0.086 0.429 53 D N 0.963 121.362 120.400 -0.001 0.000 2.178 53 D HA -0.138 4.736 4.640 -0.001 -0.234 0.202 53 D C 1.027 177.332 176.300 0.008 0.000 0.974 53 D CA 2.698 56.700 54.000 0.003 0.000 0.841 53 D CB -0.192 40.611 40.800 0.005 0.000 0.953 53 D HN -0.498 7.755 8.370 -0.000 0.117 0.478 54 A N -1.566 121.263 122.820 0.015 0.000 1.933 54 A HA -0.178 4.151 4.320 0.015 0.000 0.218 54 A C 1.529 179.121 177.584 0.013 0.000 1.175 54 A CA 2.441 54.488 52.037 0.017 0.000 0.628 54 A CB -0.324 18.692 19.000 0.027 0.000 0.814 54 A HN -0.531 7.510 8.150 0.019 0.120 0.444 55 Q N -2.996 116.811 119.800 0.011 0.000 2.204 55 Q HA -0.026 4.319 4.340 0.009 0.000 0.198 55 Q C -0.240 175.762 176.000 0.003 0.000 0.946 55 Q CA 0.714 56.521 55.803 0.008 0.000 0.859 55 Q CB 0.807 29.550 28.738 0.007 0.000 0.946 55 Q HN -0.100 8.162 8.270 0.012 0.015 0.474 56 A N -1.987 120.833 122.820 0.001 0.000 2.572 56 A HA 0.504 4.824 4.320 -0.001 0.000 0.295 56 A C -3.183 174.399 177.584 -0.002 0.000 1.072 56 A CA -2.406 49.630 52.037 -0.002 0.000 0.691 56 A CB 1.582 20.579 19.000 -0.005 0.000 1.291 56 A HN -0.254 7.896 8.150 0.001 0.000 0.404 57 P HA 0.172 4.761 4.420 -0.001 -0.170 0.275 57 P C -0.940 176.357 177.300 -0.005 0.000 1.227 57 P CA -1.241 61.858 63.100 -0.002 0.000 0.781 57 P CB 0.634 32.333 31.700 -0.001 0.000 0.906 58 K N 0.000 120.397 120.400 -0.005 0.000 2.780 58 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 58 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 58 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 58 K HN 0.000 8.365 8.250 -0.003 -0.117 0.543