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 1cb9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcKKLVPLF SKTcPAGKNL cYKMFMVAAP HVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDKcN 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 4.344 4.340 0.007 0.000 0.249 1 L C 0.000 176.875 176.870 0.008 0.000 1.165 1 L CA 0.000 54.846 54.840 0.009 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 K N 0.785 121.187 120.400 0.004 0.000 2.413 2 K HA 0.651 5.125 4.320 0.007 -0.150 0.257 2 K C -1.805 174.792 176.600 -0.004 0.000 0.946 2 K CA -1.546 54.742 56.287 0.003 0.000 0.823 2 K CB 2.113 34.615 32.500 0.004 0.000 1.109 2 K HN -0.373 8.047 8.250 0.002 -0.169 0.427 3 c N 3.693 122.288 118.600 -0.009 0.000 3.028 3 c HA 0.295 4.852 4.570 -0.022 0.000 0.338 3 c C -1.226 172.851 174.090 -0.022 0.000 1.366 3 c CA -0.750 55.565 56.329 -0.024 0.000 1.610 3 c CB 4.798 47.282 42.510 -0.042 0.000 2.063 3 c HN 0.373 8.601 8.230 -0.004 0.000 0.463 4 K N 0.366 120.744 120.400 -0.037 0.000 2.098 4 K HA 0.231 4.552 4.320 0.002 0.000 0.261 4 K C -0.273 176.304 176.600 -0.038 0.000 0.987 4 K CA -0.301 55.972 56.287 -0.023 0.000 0.916 4 K CB 1.106 33.590 32.500 -0.026 0.000 1.039 4 K HN -0.213 8.197 8.250 -0.051 -0.190 0.455 5 K N -0.537 119.866 120.400 0.005 0.000 2.646 5 K HA 0.151 4.540 4.320 -0.042 -0.094 0.270 5 K C 1.857 178.453 176.600 -0.007 0.000 1.026 5 K CA -1.125 55.161 56.287 -0.002 0.000 1.043 5 K CB 1.094 33.618 32.500 0.041 0.000 1.383 5 K HN -0.237 8.040 8.250 0.045 0.000 0.513 6 L N -0.773 120.454 121.223 0.007 0.000 2.089 6 L HA -0.264 4.160 4.340 0.011 -0.078 0.213 6 L C 0.140 177.025 176.870 0.025 0.000 1.079 6 L CA 3.199 58.050 54.840 0.019 0.000 0.758 6 L CB -0.233 41.847 42.059 0.036 0.000 0.891 6 L HN 0.332 8.570 8.230 0.013 0.000 0.433 7 V N -5.120 114.822 119.914 0.047 0.000 2.394 7 V HA 0.222 4.370 4.120 0.047 0.000 0.282 7 V C -1.412 174.727 176.094 0.074 0.000 1.031 7 V CA -2.902 59.440 62.300 0.070 0.000 0.881 7 V CB 0.009 31.898 31.823 0.111 0.000 0.982 7 V HN -0.426 7.791 8.190 0.054 0.006 0.451 8 P HA 0.134 4.560 4.420 0.010 0.000 0.232 8 P C -1.893 175.415 177.300 0.014 0.000 1.738 8 P CA 0.334 63.443 63.100 0.015 0.000 0.948 8 P CB -1.887 29.808 31.700 -0.009 0.000 1.943 9 L N -2.615 118.635 121.223 0.045 0.000 2.567 9 L HA 0.102 4.397 4.340 -0.075 0.000 0.228 9 L C -0.223 176.570 176.870 -0.128 0.000 1.046 9 L CA 0.459 55.279 54.840 -0.034 0.000 1.013 9 L CB 1.876 43.938 42.059 0.005 0.000 1.944 9 L HN -0.100 8.108 8.230 0.103 0.084 0.510 10 F N 0.374 120.315 119.950 -0.013 0.000 2.404 10 F HA 0.185 4.706 4.527 -0.010 0.000 0.339 10 F C -1.423 174.368 175.800 -0.016 0.000 1.105 10 F CA -0.371 57.622 58.000 -0.012 0.000 1.087 10 F CB 2.086 41.082 39.000 -0.008 0.000 1.143 10 F HN -0.793 7.727 8.300 0.366 0.000 0.491 11 S N 2.051 117.829 115.700 0.131 0.000 2.532 11 S HA 0.399 4.982 4.470 0.065 -0.074 0.301 11 S C -1.058 173.590 174.600 0.081 0.000 1.083 11 S CA -1.244 56.999 58.200 0.071 0.000 1.025 11 S CB 2.322 65.534 63.200 0.019 0.000 1.056 11 S HN 0.227 8.596 8.310 0.098 0.000 0.494 12 K N 1.524 121.954 120.400 0.051 0.000 2.502 12 K HA 0.385 4.736 4.320 0.051 0.000 0.257 12 K C -1.686 174.930 176.600 0.026 0.000 0.938 12 K CA -0.731 55.582 56.287 0.044 0.000 0.819 12 K CB 3.453 35.980 32.500 0.046 0.000 1.333 12 K HN 0.176 8.445 8.250 0.033 0.000 0.434 13 T N 5.204 119.773 114.554 0.025 0.000 2.744 13 T HA 0.420 4.961 4.350 0.016 -0.181 0.291 13 T C 0.090 174.803 174.700 0.022 0.000 0.957 13 T CA 0.031 62.143 62.100 0.020 0.000 1.002 13 T CB 0.375 69.253 68.868 0.018 0.000 0.919 13 T HN 0.121 8.378 8.240 0.029 0.000 0.468 14 c N 8.611 127.224 118.600 0.022 0.000 2.601 14 c HA -0.040 4.550 4.570 0.034 0.000 0.405 14 c C -0.637 173.468 174.090 0.025 0.000 1.441 14 c CA -2.172 54.175 56.329 0.029 0.000 1.555 14 c CB -1.679 40.851 42.510 0.033 0.000 2.450 14 c HN 0.163 8.404 8.230 0.019 0.000 0.614 15 P HA 0.049 4.480 4.420 0.019 0.000 0.275 15 P C -1.081 176.230 177.300 0.019 0.000 1.266 15 P CA -1.148 61.965 63.100 0.021 0.000 0.793 15 P CB 0.558 32.269 31.700 0.020 0.000 1.074 16 A N -0.669 122.161 122.820 0.016 0.000 2.598 16 A HA -0.260 4.068 4.320 0.014 0.000 0.239 16 A C 0.912 178.505 177.584 0.014 0.000 1.032 16 A CA 1.973 54.018 52.037 0.014 0.000 0.760 16 A CB -0.297 18.710 19.000 0.011 0.000 0.946 16 A HN 0.184 8.343 8.150 0.014 0.000 0.512 17 G N 2.539 111.348 108.800 0.015 0.000 2.424 17 G HA2 -0.284 3.682 3.960 0.011 0.000 0.207 17 G HA3 -0.284 3.684 3.960 0.013 0.000 0.207 17 G C -0.639 174.272 174.900 0.019 0.000 1.061 17 G CA -0.256 44.852 45.100 0.014 0.000 0.657 17 G HN 0.063 8.361 8.290 0.014 0.000 0.508 18 K N 2.339 122.755 120.400 0.026 0.000 2.274 18 K HA 0.211 4.598 4.320 0.035 -0.046 0.262 18 K C -1.680 174.940 176.600 0.034 0.000 0.961 18 K CA -0.684 55.625 56.287 0.036 0.000 0.833 18 K CB 1.299 33.830 32.500 0.051 0.000 1.102 18 K HN -0.118 8.088 8.250 0.026 0.060 0.436 19 N N 1.069 119.790 118.700 0.035 0.000 2.240 19 N HA 0.253 5.010 4.740 0.028 0.000 0.240 19 N C -1.462 174.069 175.510 0.035 0.000 1.277 19 N CA -0.475 52.593 53.050 0.030 0.000 0.873 19 N CB 1.945 40.446 38.487 0.023 0.000 1.222 19 N HN 0.126 8.529 8.380 0.037 0.000 0.507 20 L N -1.760 119.492 121.223 0.049 0.000 2.309 20 L HA 0.406 4.774 4.340 0.046 0.000 0.261 20 L C -2.031 174.883 176.870 0.074 0.000 1.021 20 L CA -1.303 53.573 54.840 0.059 0.000 0.823 20 L CB 4.768 46.867 42.059 0.067 0.000 1.366 20 L HN -0.434 7.831 8.230 0.057 0.000 0.423 21 c N -0.890 117.751 118.600 0.069 0.000 2.345 21 c HA 0.481 5.071 4.570 0.033 0.000 0.323 21 c C -1.005 173.149 174.090 0.106 0.000 1.276 21 c CA -0.618 55.736 56.329 0.043 0.000 1.543 21 c CB 0.236 42.741 42.510 -0.008 0.000 2.211 21 c HN 0.223 8.491 8.230 0.064 0.000 0.493 22 Y N 2.160 122.507 120.300 0.077 0.000 2.420 22 Y HA 0.693 5.461 4.550 0.130 -0.141 0.334 22 Y C -2.446 173.540 175.900 0.143 0.000 1.094 22 Y CA -3.172 55.001 58.100 0.122 0.000 1.126 22 Y CB 2.894 41.426 38.460 0.120 0.000 1.217 22 Y HN 0.815 9.081 8.280 -0.023 0.000 0.462 23 K N 2.744 123.381 120.400 0.396 0.000 2.482 23 K HA 0.432 4.945 4.320 0.109 -0.127 0.251 23 K C -2.177 174.679 176.600 0.426 0.000 0.936 23 K CA -1.507 54.942 56.287 0.270 0.000 0.791 23 K CB 3.767 36.330 32.500 0.103 0.000 1.213 23 K HN 0.069 8.607 8.250 0.478 0.000 0.428 24 M N 5.897 125.695 119.600 0.330 0.000 2.205 24 M HA 0.720 5.267 4.480 -0.204 -0.190 0.344 24 M C -2.019 174.359 176.300 0.130 0.000 1.085 24 M CA -0.888 54.434 55.300 0.037 0.000 1.001 24 M CB 3.141 35.727 32.600 -0.025 0.000 1.626 24 M HN -0.109 8.361 8.290 0.300 0.000 0.442 25 F N 1.276 121.115 119.950 -0.184 0.000 2.745 25 F HA 0.533 5.008 4.527 -0.088 0.000 0.316 25 F C -3.087 172.641 175.800 -0.120 0.000 1.155 25 F CA -2.016 55.917 58.000 -0.112 0.000 0.937 25 F CB 1.769 40.728 39.000 -0.068 0.000 1.361 25 F HN 0.359 8.334 8.300 -0.542 0.000 0.472 26 M N -1.007 118.591 119.600 -0.002 0.000 2.180 26 M HA 0.166 4.509 4.480 -0.228 0.000 0.358 26 M C 0.156 176.441 176.300 -0.024 0.000 1.233 26 M CA -0.091 55.153 55.300 -0.093 0.000 1.114 26 M CB 1.295 33.892 32.600 -0.005 0.000 1.594 26 M HN 0.636 9.033 8.290 0.177 0.000 0.467 27 V N 6.204 126.029 119.914 -0.147 0.000 2.106 27 V HA -0.319 3.833 4.120 0.052 0.000 0.235 27 V C -1.304 174.818 176.094 0.046 0.000 1.454 27 V CA 0.291 62.568 62.300 -0.038 0.000 1.458 27 V CB -1.760 30.008 31.823 -0.092 0.000 1.506 27 V HN -0.024 8.040 8.190 -0.210 0.000 0.498 28 A N 7.170 130.058 122.820 0.112 0.000 1.586 28 A HA 0.228 4.589 4.320 0.068 0.000 0.194 28 A C -1.393 176.252 177.584 0.101 0.000 1.991 28 A CA 0.448 52.535 52.037 0.083 0.000 1.590 28 A CB 1.357 20.386 19.000 0.048 0.000 1.564 28 A HN 0.459 8.694 8.150 0.198 0.035 0.295 29 A N 1.081 123.983 122.820 0.136 0.000 2.483 29 A HA 0.623 4.998 4.320 0.092 0.000 0.308 29 A C -2.162 175.497 177.584 0.124 0.000 1.291 29 A CA -2.390 49.715 52.037 0.114 0.000 0.774 29 A CB 0.398 19.450 19.000 0.087 0.000 1.134 29 A HN -0.480 7.772 8.150 0.169 0.000 0.471 30 P HA -0.078 4.124 4.420 -0.363 0.000 0.229 30 P C -1.378 175.852 177.300 -0.116 0.000 1.160 30 P CA 0.934 63.941 63.100 -0.154 0.000 0.777 30 P CB 0.283 31.901 31.700 -0.137 0.000 0.814 31 H N -3.028 115.986 119.070 -0.094 0.000 2.524 31 H HA 0.066 4.561 4.556 -0.102 0.000 0.280 31 H C -1.493 173.807 175.328 -0.047 0.000 1.018 31 H CA -0.495 55.508 56.048 -0.075 0.000 1.165 31 H CB -0.044 29.689 29.762 -0.048 0.000 1.411 31 H HN 0.082 8.405 8.280 0.124 0.031 0.569 32 V N 2.971 122.839 119.914 -0.078 0.000 2.380 32 V HA 0.266 4.294 4.120 -0.152 0.000 0.272 32 V C -2.431 173.651 176.094 -0.020 0.000 1.011 32 V CA -3.609 58.648 62.300 -0.071 0.000 0.826 32 V CB 1.548 33.371 31.823 0.000 0.000 1.040 32 V HN -0.601 7.384 8.190 -0.029 0.187 0.441 33 P HA 0.123 4.578 4.420 0.058 0.000 0.274 33 P C -1.691 175.627 177.300 0.030 0.000 1.256 33 P CA -0.631 62.469 63.100 -0.000 0.000 0.795 33 P CB 1.126 32.798 31.700 -0.048 0.000 1.038 34 V N -2.550 117.400 119.914 0.061 0.000 3.279 34 V HA 0.216 4.356 4.120 0.033 0.000 0.213 34 V C -0.050 176.080 176.094 0.060 0.000 1.335 34 V CA 0.405 62.736 62.300 0.051 0.000 1.317 34 V CB 2.137 33.990 31.823 0.049 0.000 1.209 34 V HN 0.055 8.298 8.190 0.088 0.000 0.525 35 K N -1.083 119.375 120.400 0.096 0.000 2.400 35 K HA 0.266 4.635 4.320 0.082 0.000 0.246 35 K C -1.907 174.734 176.600 0.069 0.000 0.995 35 K CA -1.369 54.992 56.287 0.123 0.000 0.840 35 K CB 3.437 36.069 32.500 0.221 0.000 1.293 35 K HN -0.411 7.909 8.250 0.117 0.000 0.445 36 R N -1.314 119.161 120.500 -0.040 0.000 2.515 36 R HA 0.459 4.655 4.340 -0.470 -0.138 0.278 36 R C -1.470 174.550 176.300 -0.467 0.000 1.107 36 R CA -0.667 55.246 56.100 -0.311 0.000 0.945 36 R CB 4.130 34.329 30.300 -0.168 0.000 1.219 36 R HN 0.431 8.711 8.270 0.016 0.000 0.434 37 G N 0.342 108.450 108.800 -1.154 0.000 2.619 37 G HA2 0.207 4.029 3.960 -0.230 0.000 0.305 37 G HA3 0.207 4.089 3.960 -0.131 0.000 0.305 37 G C -3.275 171.352 174.900 -0.456 0.000 1.330 37 G CA 0.114 44.853 45.100 -0.602 0.000 0.789 37 G HN -0.097 7.074 8.290 -1.865 0.000 0.487 38 c N -1.284 117.365 118.600 0.081 0.000 2.335 38 c HA 0.659 5.378 4.570 0.089 -0.096 0.363 38 c C -0.664 173.636 174.090 0.351 0.000 1.198 38 c CA -0.247 56.179 56.329 0.162 0.000 2.279 38 c CB 1.475 44.037 42.510 0.087 0.000 2.334 38 c HN 0.188 8.512 8.230 0.157 0.000 0.559 39 I N -1.303 119.405 120.570 0.230 0.000 3.021 39 I HA 0.119 4.357 4.170 0.112 0.000 0.305 39 I C -2.384 173.784 176.117 0.085 0.000 1.434 39 I CA -0.861 60.532 61.300 0.155 0.000 0.969 39 I CB 4.205 42.305 38.000 0.167 0.000 1.328 39 I HN -0.042 8.265 8.210 0.162 0.000 0.486 40 D N 2.244 122.669 120.400 0.042 0.000 2.840 40 D HA -0.008 4.654 4.640 0.036 0.000 0.277 40 D C -0.295 176.016 176.300 0.020 0.000 1.066 40 D CA 1.746 55.763 54.000 0.028 0.000 0.979 40 D CB 0.969 41.777 40.800 0.013 0.000 1.157 40 D HN -0.049 8.333 8.370 0.021 0.000 0.466 41 V N 1.127 121.042 119.914 0.001 0.000 2.394 41 V HA -0.017 4.106 4.120 0.005 0.000 0.282 41 V C -1.018 175.068 176.094 -0.014 0.000 1.031 41 V CA -1.733 60.563 62.300 -0.006 0.000 0.881 41 V CB 1.201 33.013 31.823 -0.019 0.000 0.982 41 V HN -0.504 7.679 8.190 -0.011 0.000 0.451 42 c N 10.346 128.949 118.600 0.006 0.000 2.657 42 c HA 0.149 4.732 4.570 0.021 0.000 0.404 42 c C -1.183 172.893 174.090 -0.024 0.000 1.369 42 c CA -2.018 54.319 56.329 0.013 0.000 1.665 42 c CB -1.203 41.335 42.510 0.047 0.000 2.453 42 c HN 0.447 8.686 8.230 0.015 0.000 0.599 43 P HA 0.103 4.460 4.420 -0.104 0.000 0.286 43 P C -1.355 175.909 177.300 -0.060 0.000 1.293 43 P CA -0.748 62.276 63.100 -0.128 0.000 0.770 43 P CB 0.828 32.348 31.700 -0.301 0.000 1.206 44 K N -1.595 118.767 120.400 -0.062 0.000 2.098 44 K HA 0.132 4.464 4.320 0.020 0.000 0.257 44 K C -0.064 176.572 176.600 0.059 0.000 0.999 44 K CA -0.654 55.633 56.287 -0.000 0.000 0.924 44 K CB 0.294 32.789 32.500 -0.009 0.000 1.028 44 K HN 0.060 8.251 8.250 -0.098 0.000 0.466 45 S N 1.399 117.151 115.700 0.086 0.000 2.690 45 S HA 0.562 5.183 4.470 0.252 0.000 0.291 45 S C -1.618 173.017 174.600 0.059 0.000 1.138 45 S CA -0.303 57.968 58.200 0.119 0.000 1.013 45 S CB 1.354 64.598 63.200 0.072 0.000 1.053 45 S HN 0.165 8.510 8.310 0.059 0.000 0.539 46 S N 2.172 117.892 115.700 0.033 0.000 2.798 46 S HA 0.331 4.808 4.470 0.011 0.000 0.312 46 S C -0.357 174.224 174.600 -0.033 0.000 1.122 46 S CA -1.033 57.169 58.200 0.004 0.000 0.949 46 S CB 1.510 64.718 63.200 0.013 0.000 1.235 46 S HN 0.034 8.353 8.310 0.015 0.000 0.552 47 L N -1.598 119.608 121.223 -0.028 0.000 2.509 47 L HA 0.078 4.398 4.340 -0.034 0.000 0.222 47 L C 0.098 176.936 176.870 -0.054 0.000 1.123 47 L CA 1.312 56.132 54.840 -0.034 0.000 0.856 47 L CB -0.063 41.985 42.059 -0.019 0.000 0.985 47 L HN 0.337 8.556 8.230 -0.018 0.000 0.456 48 L N -3.521 117.663 121.223 -0.065 0.000 2.296 48 L HA 0.072 4.371 4.340 -0.069 0.000 0.193 48 L C -0.482 176.294 176.870 -0.155 0.000 1.123 48 L CA 0.775 55.566 54.840 -0.082 0.000 0.805 48 L CB 2.216 44.242 42.059 -0.056 0.000 1.004 48 L HN -0.346 7.814 8.230 -0.053 0.038 0.478 49 V N -6.377 113.424 119.914 -0.187 0.000 2.997 49 V HA 0.621 4.618 4.120 -0.406 -0.121 0.311 49 V C -1.440 174.375 176.094 -0.466 0.000 1.066 49 V CA -2.934 59.148 62.300 -0.363 0.000 1.039 49 V CB 1.351 32.960 31.823 -0.356 0.000 1.081 49 V HN -0.332 7.785 8.190 -0.121 0.000 0.467 50 K N 0.172 120.076 120.400 -0.828 0.000 2.535 50 K HA 0.350 4.470 4.320 -0.334 0.000 0.250 50 K C -1.908 174.281 176.600 -0.685 0.000 0.948 50 K CA -0.742 55.106 56.287 -0.731 0.000 0.796 50 K CB 4.014 35.989 32.500 -0.874 0.000 1.216 50 K HN 0.051 7.676 8.250 -1.041 0.000 0.432 51 Y N 4.531 124.794 120.300 -0.062 0.000 2.587 51 Y HA 0.599 5.521 4.550 0.191 -0.257 0.328 51 Y C -0.070 175.945 175.900 0.191 0.000 0.980 51 Y CA -1.067 57.098 58.100 0.108 0.000 1.272 51 Y CB 0.819 39.304 38.460 0.043 0.000 1.094 51 Y HN 0.117 8.499 8.280 0.170 0.000 0.503 52 V N 4.562 124.730 119.914 0.424 0.000 2.465 52 V HA 0.081 4.355 4.120 0.258 0.000 0.279 52 V C -0.841 175.396 176.094 0.240 0.000 1.045 52 V CA -0.251 62.234 62.300 0.309 0.000 0.938 52 V CB 1.522 33.519 31.823 0.290 0.000 0.986 52 V HN -0.184 8.325 8.190 0.533 0.000 0.467 53 c N 5.136 123.843 118.600 0.178 0.000 2.435 53 c HA 0.944 5.840 4.570 0.167 -0.226 0.333 53 c C -0.197 173.948 174.090 0.093 0.000 1.202 53 c CA -1.829 54.587 56.329 0.145 0.000 1.830 53 c CB 2.070 44.661 42.510 0.135 0.000 2.326 53 c HN 0.166 8.491 8.230 0.157 0.000 0.507 54 c N 0.374 119.017 118.600 0.072 0.000 3.086 54 c HA 0.518 5.115 4.570 0.045 0.000 0.311 54 c C -1.779 172.334 174.090 0.038 0.000 1.260 54 c CA -1.697 54.660 56.329 0.046 0.000 1.426 54 c CB 3.039 45.567 42.510 0.030 0.000 1.826 54 c HN 0.730 9.007 8.230 0.078 0.000 0.474 55 N N 0.457 119.175 118.700 0.029 0.000 2.839 55 N HA 0.112 4.868 4.740 0.028 0.000 0.314 55 N C -1.306 174.214 175.510 0.016 0.000 1.449 55 N CA -0.472 52.593 53.050 0.024 0.000 1.050 55 N CB -0.648 37.852 38.487 0.023 0.000 1.364 55 N HN 0.277 8.673 8.380 0.027 0.000 0.512 56 T N -1.971 112.591 114.554 0.013 0.000 2.906 56 T HA 0.120 4.474 4.350 0.007 0.000 0.295 56 T C -1.589 173.112 174.700 0.002 0.000 1.075 56 T CA -1.574 60.529 62.100 0.006 0.000 1.005 56 T CB 2.800 71.671 68.868 0.004 0.000 1.136 56 T HN -0.786 7.400 8.240 0.014 0.063 0.498 57 D N 1.763 122.163 120.400 -0.000 0.000 2.389 57 D HA -0.222 4.416 4.640 -0.003 0.000 0.247 57 D C 0.212 176.506 176.300 -0.009 0.000 1.128 57 D CA 1.640 55.638 54.000 -0.004 0.000 0.884 57 D CB 0.415 41.213 40.800 -0.003 0.000 1.194 57 D HN 0.035 8.405 8.370 0.000 0.000 0.441 58 K N -1.948 118.444 120.400 -0.013 0.000 3.278 58 K HA -0.494 3.812 4.320 -0.024 0.000 0.270 58 K C -0.410 176.178 176.600 -0.021 0.000 0.955 58 K CA 0.963 57.239 56.287 -0.019 0.000 0.723 58 K CB -3.071 29.419 32.500 -0.018 0.000 1.382 58 K HN 0.170 8.412 8.250 -0.013 0.000 0.461 59 c N -4.540 114.048 118.600 -0.021 0.000 2.538 59 c HA 0.089 4.648 4.570 -0.018 0.000 0.281 59 c C 0.380 174.451 174.090 -0.033 0.000 1.320 59 c CA -0.126 56.191 56.329 -0.020 0.000 1.714 59 c CB 1.113 43.618 42.510 -0.007 0.000 2.095 59 c HN 0.216 8.434 8.230 -0.020 0.000 0.497 60 N N 0.000 118.675 118.700 -0.042 0.000 1.763 60 N HA 0.000 4.707 4.740 -0.055 0.000 0.220 60 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 60 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 60 N HN 0.000 8.355 8.380 -0.042 0.000 0.667