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 1tle_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPcQcNDNID PNAVGNcNRL TGEcLKcIYN TAGFYcDRcK EGFFGNPLAP DATA SEQUENCE NPADKcKA 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 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.304 176.300 0.006 0.000 0.893 1 R CA 0.000 56.103 56.100 0.005 0.000 0.921 1 R CB 0.000 30.307 30.300 0.012 0.000 0.687 2 P HA 0.178 4.601 4.420 0.005 0.000 0.217 2 P C -0.808 176.496 177.300 0.006 0.000 1.154 2 P CA 0.227 63.328 63.100 0.002 0.000 0.841 2 P CB 0.433 32.131 31.700 -0.004 0.000 0.790 3 c N -0.448 118.153 118.600 0.002 0.000 2.329 3 c HA 0.261 4.839 4.570 0.014 0.000 0.329 3 c C -0.656 173.449 174.090 0.026 0.000 1.275 3 c CA -1.725 54.608 56.329 0.006 0.000 1.726 3 c CB 1.222 43.721 42.510 -0.019 0.000 2.291 3 c HN -0.472 7.755 8.230 -0.005 0.000 0.514 4 Q N 2.659 122.492 119.800 0.055 0.000 2.330 4 Q HA -0.004 4.381 4.340 0.076 0.000 0.279 4 Q C -0.945 175.135 176.000 0.135 0.000 1.024 4 Q CA 0.699 56.560 55.803 0.097 0.000 0.900 4 Q CB 0.742 29.558 28.738 0.131 0.000 1.221 4 Q HN 0.236 8.540 8.270 0.056 0.000 0.396 5 c N 0.920 119.607 118.600 0.146 0.000 3.068 5 c HA 0.069 4.872 4.570 0.388 0.000 0.344 5 c C -1.851 172.330 174.090 0.152 0.000 1.223 5 c CA -0.682 55.763 56.329 0.194 0.000 1.153 5 c CB 2.939 45.485 42.510 0.059 0.000 1.396 5 c HN 0.247 8.544 8.230 0.112 0.000 0.485 6 N N 1.885 120.699 118.700 0.190 0.000 2.202 6 N HA -0.186 4.606 4.740 0.088 0.000 0.218 6 N C -0.385 175.166 175.510 0.069 0.000 1.328 6 N CA 1.131 54.250 53.050 0.114 0.000 0.884 6 N CB 0.539 39.105 38.487 0.131 0.000 1.106 6 N HN 0.147 8.708 8.380 0.301 0.000 0.439 7 D N -1.074 119.363 120.400 0.061 0.000 2.688 7 D HA -0.097 4.560 4.640 0.029 0.000 0.228 7 D C -1.324 174.995 176.300 0.032 0.000 1.116 7 D CA 0.310 54.338 54.000 0.047 0.000 1.023 7 D CB -1.018 39.821 40.800 0.064 0.000 1.100 7 D HN 0.304 8.715 8.370 0.068 0.000 0.487 8 N N 1.194 119.880 118.700 -0.024 0.000 2.687 8 N HA 0.186 4.780 4.740 -0.243 0.000 0.275 8 N C -1.790 173.606 175.510 -0.189 0.000 1.789 8 N CA -0.636 52.334 53.050 -0.133 0.000 0.806 8 N CB 0.624 39.087 38.487 -0.041 0.000 1.256 8 N HN -0.437 7.883 8.380 -0.014 0.052 0.500 9 I N -6.008 114.447 120.570 -0.191 0.000 2.918 9 I HA 0.236 4.302 4.170 -0.172 0.000 0.301 9 I C -2.601 173.430 176.117 -0.144 0.000 1.312 9 I CA -1.024 60.183 61.300 -0.155 0.000 1.007 9 I CB 3.931 41.875 38.000 -0.093 0.000 1.281 9 I HN -0.582 7.522 8.210 -0.176 0.000 0.440 10 D N 3.424 123.751 120.400 -0.121 0.000 2.256 10 D HA 0.544 5.135 4.640 -0.082 0.000 0.240 10 D C -1.257 175.010 176.300 -0.054 0.000 1.062 10 D CA -2.667 51.282 54.000 -0.085 0.000 0.832 10 D CB 2.589 43.342 40.800 -0.079 0.000 1.135 10 D HN -0.131 8.435 8.370 -0.116 -0.266 0.484 11 P HA 0.016 4.419 4.420 -0.029 0.000 0.241 11 P C -0.447 176.839 177.300 -0.022 0.000 1.191 11 P CA 0.796 63.880 63.100 -0.027 0.000 0.771 11 P CB 0.615 32.304 31.700 -0.018 0.000 0.929 12 N N -0.410 118.276 118.700 -0.023 0.000 2.124 12 N HA -0.176 4.556 4.740 -0.013 0.000 0.189 12 N C 0.091 175.589 175.510 -0.020 0.000 1.050 12 N CA 1.156 54.196 53.050 -0.017 0.000 0.848 12 N CB -0.271 38.207 38.487 -0.014 0.000 1.027 12 N HN 0.190 8.482 8.380 -0.027 0.072 0.435 13 A N -0.279 122.526 122.820 -0.024 0.000 2.455 13 A HA -0.054 4.254 4.320 -0.020 0.000 0.244 13 A C -0.411 177.156 177.584 -0.027 0.000 1.099 13 A CA 0.367 52.390 52.037 -0.024 0.000 0.786 13 A CB 0.468 19.451 19.000 -0.028 0.000 1.051 13 A HN -0.035 8.099 8.150 -0.027 0.000 0.508 14 V N -0.126 119.773 119.914 -0.026 0.000 2.815 14 V HA 0.081 4.184 4.120 -0.028 0.000 0.314 14 V C 1.105 177.180 176.094 -0.031 0.000 1.064 14 V CA -0.154 62.130 62.300 -0.027 0.000 0.952 14 V CB 1.893 33.703 31.823 -0.021 0.000 1.020 14 V HN -0.043 8.133 8.190 -0.024 0.000 0.439 15 G N 3.816 112.595 108.800 -0.035 0.000 2.213 15 G HA2 -0.358 3.578 3.960 -0.040 0.000 0.236 15 G HA3 -0.358 3.579 3.960 -0.037 0.000 0.236 15 G C 0.313 175.182 174.900 -0.052 0.000 0.991 15 G CA 0.060 45.136 45.100 -0.040 0.000 0.629 15 G HN 0.423 8.692 8.290 -0.034 0.000 0.517 16 N N -0.615 118.053 118.700 -0.053 0.000 2.417 16 N HA -0.266 4.433 4.740 -0.068 0.000 0.187 16 N C -0.849 174.614 175.510 -0.078 0.000 1.027 16 N CA 1.847 54.857 53.050 -0.066 0.000 0.891 16 N CB 0.294 38.742 38.487 -0.066 0.000 0.956 16 N HN 0.101 8.372 8.380 -0.047 0.081 0.442 17 c N -3.903 114.653 118.600 -0.073 0.000 2.614 17 c HA 0.158 4.660 4.570 -0.113 0.000 0.320 17 c C -1.358 172.678 174.090 -0.090 0.000 1.200 17 c CA -1.336 54.940 56.329 -0.089 0.000 1.700 17 c CB 3.026 45.494 42.510 -0.070 0.000 2.275 17 c HN -0.448 7.677 8.230 -0.061 0.068 0.492 18 N N 3.633 122.262 118.700 -0.118 0.000 2.430 18 N HA 0.063 4.753 4.740 -0.083 0.000 0.265 18 N C -0.053 175.414 175.510 -0.073 0.000 1.100 18 N CA -0.416 52.573 53.050 -0.102 0.000 0.961 18 N CB 0.464 38.867 38.487 -0.139 0.000 1.075 18 N HN 0.323 8.611 8.380 -0.153 0.000 0.478 19 R N 5.583 126.053 120.500 -0.050 0.000 2.307 19 R HA -0.136 4.185 4.340 -0.032 0.000 0.199 19 R C 0.134 176.419 176.300 -0.025 0.000 1.000 19 R CA 2.110 58.190 56.100 -0.033 0.000 1.023 19 R CB -0.441 29.844 30.300 -0.026 0.000 0.908 19 R HN 0.512 8.753 8.270 -0.049 0.000 0.473 20 L N -5.631 115.575 121.223 -0.028 0.000 2.433 20 L HA 0.212 4.547 4.340 -0.007 0.000 0.200 20 L C 0.691 177.558 176.870 -0.005 0.000 1.059 20 L CA 1.386 56.217 54.840 -0.014 0.000 0.835 20 L CB -0.494 41.557 42.059 -0.012 0.000 1.076 20 L HN -0.293 7.852 8.230 -0.040 0.061 0.481 21 T N -4.358 110.183 114.554 -0.020 0.000 3.057 21 T HA -0.065 4.314 4.350 0.049 0.000 0.254 21 T C 1.031 175.728 174.700 -0.005 0.000 1.094 21 T CA -0.121 61.984 62.100 0.009 0.000 1.088 21 T CB 0.138 69.004 68.868 -0.004 0.000 0.934 21 T HN -0.733 7.481 8.240 -0.044 0.000 0.497 22 G N 4.685 113.451 108.800 -0.057 0.000 2.385 22 G HA2 -0.446 3.571 3.960 -0.060 0.000 0.294 22 G HA3 -0.446 3.516 3.960 0.002 0.000 0.294 22 G C -2.061 172.736 174.900 -0.170 0.000 1.070 22 G CA 0.640 45.705 45.100 -0.057 0.000 1.172 22 G HN -0.385 7.831 8.290 -0.064 0.035 0.516 23 E N -4.244 115.761 120.200 -0.324 0.000 2.390 23 E HA 0.141 4.164 4.350 -0.544 0.000 0.280 23 E C -1.282 175.060 176.600 -0.431 0.000 0.992 23 E CA -3.026 52.995 56.400 -0.632 0.000 0.790 23 E CB 2.483 31.288 29.700 -1.491 0.000 1.248 23 E HN -0.792 7.417 8.360 -0.252 0.000 0.447 24 c N 2.569 120.947 118.600 -0.370 0.000 2.519 24 c HA -0.148 4.433 4.570 -0.166 -0.111 0.402 24 c C 0.999 174.954 174.090 -0.224 0.000 1.475 24 c CA 2.151 58.347 56.329 -0.222 0.000 1.504 24 c CB -2.205 40.212 42.510 -0.156 0.000 2.454 24 c HN 0.552 8.538 8.230 -0.407 0.000 0.615 25 L N 6.981 128.105 121.223 -0.165 0.000 2.209 25 L HA -0.009 4.205 4.340 -0.159 0.030 0.207 25 L C 0.326 177.135 176.870 -0.102 0.000 1.094 25 L CA 1.167 55.925 54.840 -0.136 0.000 0.790 25 L CB 0.650 42.646 42.059 -0.105 0.000 0.932 25 L HN 0.174 8.141 8.230 -0.141 0.178 0.447 26 K N -1.574 118.770 120.400 -0.092 0.000 2.814 26 K HA 0.119 4.400 4.320 -0.064 0.000 0.205 26 K C -1.204 175.350 176.600 -0.077 0.000 1.093 26 K CA -1.439 54.805 56.287 -0.072 0.000 1.035 26 K CB 0.404 32.868 32.500 -0.060 0.000 1.220 26 K HN -0.822 7.368 8.250 -0.099 0.000 0.576 27 c N 1.685 120.242 118.600 -0.071 0.000 2.746 27 c HA -0.054 4.656 4.570 -0.099 -0.199 0.403 27 c C 1.758 175.788 174.090 -0.100 0.000 1.270 27 c CA -0.057 56.224 56.329 -0.080 0.000 1.978 27 c CB -0.626 41.862 42.510 -0.037 0.000 2.724 27 c HN 0.345 8.536 8.230 -0.064 0.000 0.678 28 I N 0.320 120.772 120.570 -0.196 0.000 2.405 28 I HA -0.099 3.987 4.170 -0.140 0.000 0.236 28 I C 0.761 176.803 176.117 -0.125 0.000 1.071 28 I CA 1.741 62.892 61.300 -0.249 0.000 1.398 28 I CB 0.272 37.972 38.000 -0.501 0.000 1.162 28 I HN -0.190 7.751 8.210 -0.247 0.121 0.432 29 Y N 0.455 120.766 120.300 0.019 0.000 2.547 29 Y HA -0.195 4.363 4.550 0.013 0.000 0.338 29 Y C -0.845 175.080 175.900 0.041 0.000 1.239 29 Y CA -1.016 57.096 58.100 0.021 0.000 1.897 29 Y CB -3.001 35.469 38.460 0.016 0.000 1.808 29 Y HN -0.363 7.500 8.280 -0.694 0.000 0.428 30 N N -1.348 117.471 118.700 0.198 0.000 2.704 30 N HA -0.432 4.414 4.740 0.177 0.000 0.259 30 N C -1.368 174.236 175.510 0.157 0.000 0.957 30 N CA 0.979 54.148 53.050 0.199 0.000 0.804 30 N CB -0.499 38.161 38.487 0.290 0.000 0.917 30 N HN -0.207 8.252 8.380 0.182 0.030 0.545 31 T N -7.452 107.169 114.554 0.112 0.000 2.908 31 T HA 0.426 4.949 4.350 0.103 -0.112 0.290 31 T C -2.052 172.679 174.700 0.053 0.000 1.034 31 T CA -2.558 59.598 62.100 0.093 0.000 1.010 31 T CB 3.447 72.378 68.868 0.106 0.000 1.068 31 T HN -0.626 7.660 8.240 0.090 0.008 0.481 32 A N -0.022 122.830 122.820 0.054 0.000 2.530 32 A HA 0.412 4.738 4.320 0.009 0.000 0.288 32 A C -2.122 175.493 177.584 0.051 0.000 1.172 32 A CA -1.570 50.485 52.037 0.031 0.000 0.733 32 A CB 2.247 21.258 19.000 0.019 0.000 1.320 32 A HN -0.079 8.022 8.150 0.071 0.091 0.419 33 G N -3.068 105.755 108.800 0.039 0.000 2.484 33 G HA2 -0.240 3.773 3.960 0.088 0.000 0.685 33 G HA3 -0.240 3.789 3.960 0.114 0.000 0.685 33 G C 0.356 175.292 174.900 0.060 0.000 1.294 33 G CA -0.627 44.522 45.100 0.082 0.000 0.879 33 G HN -0.352 7.944 8.290 0.011 0.000 0.646 34 F N 0.617 120.530 119.950 -0.062 0.000 2.236 34 F HA -0.078 4.536 4.527 -0.210 -0.213 0.302 34 F C -1.003 174.562 175.800 -0.393 0.000 1.073 34 F CA 2.116 59.977 58.000 -0.230 0.000 1.336 34 F CB 0.921 39.762 39.000 -0.264 0.000 1.040 34 F HN 0.253 8.700 8.300 0.245 0.000 0.507 35 Y N -5.204 115.229 120.300 0.221 0.000 2.713 35 Y HA 0.104 4.703 4.550 0.082 0.000 0.269 35 Y C -1.107 174.831 175.900 0.064 0.000 1.106 35 Y CA -1.146 57.037 58.100 0.138 0.000 1.174 35 Y CB -1.363 37.209 38.460 0.187 0.000 1.186 35 Y HN -0.690 7.752 8.280 0.313 0.025 0.555 36 c N -2.223 116.451 118.600 0.123 0.000 4.184 36 c HA -0.370 4.235 4.570 0.059 0.000 0.295 36 c C -0.456 173.711 174.090 0.129 0.000 1.477 36 c CA 0.621 57.005 56.329 0.091 0.000 2.037 36 c CB -2.158 40.389 42.510 0.062 0.000 1.282 36 c HN -0.452 7.645 8.230 0.049 0.163 0.783 37 D N -2.717 117.781 120.400 0.163 0.000 2.370 37 D HA -0.027 4.688 4.640 0.125 0.000 0.230 37 D C -0.725 175.646 176.300 0.119 0.000 1.143 37 D CA 0.311 54.396 54.000 0.142 0.000 0.834 37 D CB 0.280 41.176 40.800 0.161 0.000 0.944 37 D HN -0.024 8.427 8.370 0.197 0.037 0.504 38 R N -2.498 118.069 120.500 0.111 0.000 3.045 38 R HA 0.193 4.596 4.340 0.105 0.000 0.245 38 R C -1.848 174.513 176.300 0.102 0.000 1.333 38 R CA -1.523 54.639 56.100 0.103 0.000 1.036 38 R CB 3.555 33.912 30.300 0.096 0.000 1.340 38 R HN -0.236 8.003 8.270 0.108 0.096 0.488 39 c N -0.053 118.611 118.600 0.106 0.000 2.455 39 c HA 0.447 5.222 4.570 0.108 -0.140 0.320 39 c C -0.739 173.385 174.090 0.057 0.000 1.226 39 c CA -1.984 54.407 56.329 0.104 0.000 1.569 39 c CB 1.895 44.486 42.510 0.136 0.000 2.200 39 c HN 0.235 8.533 8.230 0.113 0.000 0.491 40 K N 2.600 123.016 120.400 0.028 0.000 2.469 40 K HA -0.192 4.104 4.320 -0.039 0.000 0.274 40 K C -0.474 176.016 176.600 -0.183 0.000 0.983 40 K CA 0.417 56.664 56.287 -0.066 0.000 0.974 40 K CB 0.570 33.019 32.500 -0.084 0.000 0.913 40 K HN 0.250 8.427 8.250 0.075 0.118 0.493 41 E N 2.703 122.805 120.200 -0.163 0.000 2.415 41 E HA -0.300 4.024 4.350 -0.044 0.000 0.260 41 E C 0.624 176.969 176.600 -0.425 0.000 1.016 41 E CA 1.721 58.023 56.400 -0.163 0.000 0.924 41 E CB -0.498 29.156 29.700 -0.077 0.000 0.961 41 E HN 0.186 8.478 8.360 -0.114 0.000 0.459 42 G N 5.180 113.648 108.800 -0.554 0.000 2.481 42 G HA2 -0.272 3.441 3.960 -0.410 0.000 0.200 42 G HA3 -0.272 3.116 3.960 -0.953 0.000 0.200 42 G C -1.634 172.639 174.900 -1.045 0.000 1.012 42 G CA -0.227 44.406 45.100 -0.778 0.000 0.676 42 G HN 0.152 8.170 8.290 -0.454 0.000 0.488 43 F N 1.308 120.776 119.950 -0.803 0.000 2.493 43 F HA 0.300 4.324 4.527 -0.839 0.000 0.329 43 F C -1.535 173.782 175.800 -0.805 0.000 1.126 43 F CA -2.142 55.396 58.000 -0.771 0.000 0.937 43 F CB 1.434 40.247 39.000 -0.312 0.000 1.146 43 F HN -0.532 7.150 8.300 -0.904 0.076 0.442 44 F N 1.290 121.369 119.950 0.215 0.000 2.631 44 F HA 0.255 4.847 4.527 0.109 0.000 0.350 44 F C -0.781 175.078 175.800 0.098 0.000 1.080 44 F CA -1.686 56.386 58.000 0.120 0.000 1.026 44 F CB 2.230 41.279 39.000 0.081 0.000 1.347 44 F HN 0.204 8.189 8.300 -0.384 0.085 0.501 45 G N -1.958 107.009 108.800 0.277 0.000 2.250 45 G HA2 -0.226 3.819 3.960 0.142 0.000 0.196 45 G HA3 -0.226 3.959 3.960 0.127 -0.149 0.196 45 G C -2.245 172.725 174.900 0.117 0.000 1.308 45 G CA -0.327 44.867 45.100 0.156 0.000 1.207 45 G HN 0.092 8.566 8.290 0.307 0.000 0.505 46 N N 1.898 120.647 118.700 0.082 0.000 2.479 46 N HA 0.605 5.391 4.740 0.078 0.000 0.261 46 N C -1.516 174.036 175.510 0.069 0.000 0.979 46 N CA -2.638 50.454 53.050 0.069 0.000 0.930 46 N CB 1.058 39.574 38.487 0.048 0.000 1.172 46 N HN -0.201 8.221 8.380 0.068 0.000 0.499 47 P HA 0.026 4.506 4.420 0.100 0.000 0.241 47 P C -1.464 175.892 177.300 0.094 0.000 1.191 47 P CA 0.914 64.072 63.100 0.098 0.000 0.771 47 P CB 0.652 32.418 31.700 0.109 0.000 0.929 48 L N -3.243 118.024 121.223 0.074 0.000 3.034 48 L HA 0.191 4.581 4.340 0.082 0.000 0.245 48 L C -0.723 176.174 176.870 0.045 0.000 1.295 48 L CA -1.075 53.805 54.840 0.067 0.000 1.068 48 L CB -0.961 41.134 42.059 0.059 0.000 1.426 48 L HN -0.432 7.779 8.230 0.068 0.059 0.531 49 A N -0.052 122.787 122.820 0.032 0.000 2.293 49 A HA 0.390 4.717 4.320 0.012 0.000 0.302 49 A C -2.040 175.540 177.584 -0.007 0.000 1.119 49 A CA -2.239 49.803 52.037 0.008 0.000 0.823 49 A CB 0.068 19.065 19.000 -0.004 0.000 1.097 49 A HN -0.599 7.500 8.150 0.038 0.074 0.491 50 P HA -0.036 4.378 4.420 -0.010 0.000 0.224 50 P C -0.844 176.423 177.300 -0.054 0.000 1.157 50 P CA 0.639 63.727 63.100 -0.021 0.000 0.799 50 P CB 0.367 32.060 31.700 -0.012 0.000 0.809 51 N N -0.450 118.215 118.700 -0.059 0.000 2.430 51 N HA 0.227 4.911 4.740 -0.094 0.000 0.292 51 N C -0.322 175.116 175.510 -0.121 0.000 1.051 51 N CA -1.817 51.182 53.050 -0.084 0.000 0.917 51 N CB 0.670 39.122 38.487 -0.058 0.000 1.164 51 N HN -0.244 8.088 8.380 -0.042 0.022 0.484 52 P HA 0.035 4.301 4.420 -0.257 0.000 0.231 52 P C 0.218 177.433 177.300 -0.141 0.000 1.168 52 P CA 1.699 64.664 63.100 -0.224 0.000 0.779 52 P CB 0.124 31.640 31.700 -0.307 0.000 0.844 53 A N -0.892 121.865 122.820 -0.106 0.000 2.119 53 A HA -0.078 4.189 4.320 -0.088 0.000 0.217 53 A C 0.509 178.056 177.584 -0.062 0.000 1.153 53 A CA 1.965 53.954 52.037 -0.080 0.000 0.692 53 A CB -0.514 18.448 19.000 -0.063 0.000 0.799 53 A HN 0.162 8.213 8.150 -0.102 0.038 0.458 54 D N -3.609 116.758 120.400 -0.055 0.000 2.462 54 D HA 0.333 4.959 4.640 -0.022 0.000 0.221 54 D C -0.816 175.472 176.300 -0.020 0.000 1.173 54 D CA -0.543 53.440 54.000 -0.029 0.000 0.831 54 D CB 0.216 41.004 40.800 -0.020 0.000 1.001 54 D HN -0.469 7.708 8.370 -0.067 0.153 0.499 55 K N 0.760 121.137 120.400 -0.038 0.000 2.981 55 K HA 0.016 4.572 4.320 0.003 -0.234 0.308 55 K C -0.427 176.185 176.600 0.020 0.000 1.089 55 K CA 0.163 56.442 56.287 -0.013 0.000 1.362 55 K CB 0.889 33.366 32.500 -0.038 0.000 1.631 55 K HN -0.721 7.311 8.250 -0.065 0.179 0.547 56 c N 0.290 118.911 118.600 0.035 0.000 2.203 56 c HA 0.507 5.205 4.570 0.093 -0.073 0.325 56 c C -0.059 174.035 174.090 0.006 0.000 1.156 56 c CA -0.910 55.461 56.329 0.070 0.000 1.597 56 c CB -2.114 40.469 42.510 0.123 0.000 2.148 56 c HN 0.207 8.457 8.230 0.034 0.000 0.472 57 K N 3.246 123.643 120.400 -0.005 0.000 2.211 57 K HA 0.366 4.517 4.320 -0.281 0.000 0.237 57 K C -0.039 176.557 176.600 -0.006 0.000 1.002 57 K CA -2.067 54.159 56.287 -0.103 0.000 0.885 57 K CB 3.756 36.209 32.500 -0.078 0.000 1.136 57 K HN 0.270 8.547 8.250 0.046 0.000 0.448 58 A N 0.000 122.803 122.820 -0.028 0.000 2.254 58 A HA 0.000 4.369 4.320 0.082 0.000 0.244 58 A CA 0.000 52.107 52.037 0.116 0.000 0.836 58 A CB 0.000 19.071 19.000 0.118 0.000 0.831 58 A HN 0.000 8.057 8.150 -0.155 0.000 0.486