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 1cxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNQLIPPF WKTcPKGKNL cYKMTMRAAP MVPVKRGcID VcPKSSLLIK DATA SEQUENCE YMccNTDKcN 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 4.336 4.340 -0.006 0.000 0.249 1 L C 0.000 176.893 176.870 0.038 0.000 1.165 1 L CA 0.000 54.847 54.840 0.011 0.000 0.813 1 L CB 0.000 42.072 42.059 0.021 0.000 0.961 2 K N 0.991 121.405 120.400 0.023 0.000 2.522 2 K HA 0.637 5.130 4.320 0.153 -0.081 0.275 2 K C -2.396 174.251 176.600 0.078 0.000 1.006 2 K CA -1.928 54.422 56.287 0.105 0.000 0.890 2 K CB 3.264 35.828 32.500 0.106 0.000 1.475 2 K HN -0.077 8.533 8.250 -0.018 -0.371 0.441 3 c N -1.771 116.928 118.600 0.164 0.000 2.985 3 c HA 0.296 4.969 4.570 0.049 -0.074 0.332 3 c C -1.083 173.107 174.090 0.167 0.000 1.164 3 c CA -0.083 56.304 56.329 0.096 0.000 1.347 3 c CB 4.068 46.592 42.510 0.023 0.000 1.764 3 c HN 0.416 8.812 8.230 0.277 0.000 0.489 4 N N 2.426 121.212 118.700 0.143 0.000 2.525 4 N HA 0.143 5.086 4.740 0.338 0.000 0.271 4 N C -0.285 175.261 175.510 0.061 0.000 1.194 4 N CA 0.134 53.305 53.050 0.202 0.000 0.964 4 N CB 0.740 39.347 38.487 0.200 0.000 1.126 4 N HN 0.337 8.800 8.380 0.083 -0.033 0.452 5 Q N 1.448 121.247 119.800 -0.001 0.000 2.827 5 Q HA -0.003 4.226 4.340 -0.186 0.000 0.411 5 Q C 0.466 176.442 176.000 -0.040 0.000 1.118 5 Q CA 0.199 55.892 55.803 -0.185 0.000 0.461 5 Q CB 0.631 29.081 28.738 -0.479 0.000 5.129 5 Q HN -0.267 8.044 8.270 0.069 0.000 0.316 6 L N -0.803 120.400 121.223 -0.033 0.000 1.861 6 L HA -0.297 4.106 4.340 0.105 0.000 0.236 6 L C 1.925 179.014 176.870 0.365 0.000 1.072 6 L CA 2.058 57.031 54.840 0.222 0.000 1.324 6 L CB -0.071 42.142 42.059 0.257 0.000 1.126 6 L HN -0.079 7.928 8.230 -0.371 0.000 0.635 7 I N -8.534 112.271 120.570 0.392 0.000 3.136 7 I HA 0.174 4.424 4.170 0.133 0.000 0.262 7 I C -1.411 174.661 176.117 -0.074 0.000 1.132 7 I CA -0.158 61.222 61.300 0.134 0.000 1.450 7 I CB -2.483 35.552 38.000 0.058 0.000 1.315 7 I HN -0.351 8.140 8.210 0.469 0.000 0.460 8 P HA 0.193 4.454 4.420 -0.266 0.000 0.272 8 P C -2.039 174.942 177.300 -0.532 0.000 1.240 8 P CA -1.687 61.100 63.100 -0.521 0.000 0.791 8 P CB -0.770 30.540 31.700 -0.649 0.000 0.978 9 P HA -0.122 4.374 4.420 0.127 0.000 0.238 9 P C -1.729 175.646 177.300 0.124 0.000 1.434 9 P CA 0.855 63.959 63.100 0.008 0.000 1.292 9 P CB -1.609 30.111 31.700 0.033 0.000 1.804 10 F N 0.763 120.772 119.950 0.098 0.000 3.094 10 F HA 0.412 4.849 4.527 -0.150 0.000 0.385 10 F C -2.078 173.713 175.800 -0.016 0.000 1.231 10 F CA -3.607 54.372 58.000 -0.036 0.000 1.207 10 F CB -0.776 38.186 39.000 -0.062 0.000 1.703 10 F HN -0.222 8.385 8.300 0.547 0.021 0.610 11 W N 0.480 121.879 121.300 0.165 0.000 2.630 11 W HA 0.533 5.294 4.660 0.008 -0.097 0.365 11 W C -1.695 174.830 176.519 0.010 0.000 1.270 11 W CA -1.902 55.473 57.345 0.049 0.000 1.291 11 W CB 2.836 32.322 29.460 0.043 0.000 1.440 11 W HN -0.420 7.620 8.180 -0.234 0.000 0.652 12 K N -3.201 117.344 120.400 0.241 0.000 2.568 12 K HA 0.275 4.318 4.320 -0.462 0.000 0.273 12 K C -2.068 174.710 176.600 0.297 0.000 0.951 12 K CA -1.547 54.725 56.287 -0.024 0.000 0.854 12 K CB 2.053 34.495 32.500 -0.098 0.000 1.424 12 K HN -0.002 8.553 8.250 0.507 0.000 0.427 13 T N 3.982 118.672 114.554 0.227 0.000 2.794 13 T HA 0.019 4.656 4.350 0.294 -0.110 0.296 13 T C 0.332 175.099 174.700 0.113 0.000 0.949 13 T CA 1.479 63.720 62.100 0.236 0.000 1.101 13 T CB 0.082 69.073 68.868 0.205 0.000 0.905 13 T HN 0.211 8.489 8.240 0.064 0.000 0.516 14 c N 8.368 127.027 118.600 0.098 0.000 2.605 14 c HA 0.111 4.711 4.570 0.050 0.000 0.404 14 c C -1.249 172.869 174.090 0.046 0.000 1.284 14 c CA -1.785 54.579 56.329 0.060 0.000 2.199 14 c CB -0.245 42.298 42.510 0.056 0.000 2.647 14 c HN 0.143 8.440 8.230 0.111 0.000 0.604 15 P HA 0.125 4.561 4.420 0.026 0.000 0.274 15 P C -1.446 175.869 177.300 0.025 0.000 1.237 15 P CA -0.822 62.294 63.100 0.026 0.000 0.793 15 P CB 0.916 32.627 31.700 0.018 0.000 0.977 16 K N 0.043 120.456 120.400 0.021 0.000 2.527 16 K HA -0.461 3.871 4.320 0.020 0.000 0.278 16 K C 1.491 178.101 176.600 0.017 0.000 0.981 16 K CA 2.079 58.377 56.287 0.018 0.000 1.009 16 K CB 0.127 32.635 32.500 0.014 0.000 0.895 16 K HN 0.127 8.389 8.250 0.019 0.000 0.493 17 G N 6.227 115.037 108.800 0.016 0.000 3.079 17 G HA2 -0.372 3.596 3.960 0.013 0.000 0.214 17 G HA3 -0.372 3.596 3.960 0.013 0.000 0.214 17 G C -0.277 174.635 174.900 0.019 0.000 1.335 17 G CA 0.589 45.697 45.100 0.015 0.000 0.822 17 G HN 0.344 8.744 8.290 0.017 -0.100 0.545 18 K N 3.803 124.217 120.400 0.024 0.000 2.502 18 K HA -0.004 4.417 4.320 0.033 -0.081 0.244 18 K C -1.166 175.457 176.600 0.037 0.000 1.249 18 K CA -0.670 55.636 56.287 0.033 0.000 1.193 18 K CB -1.039 31.483 32.500 0.037 0.000 1.674 18 K HN -0.441 7.750 8.250 0.023 0.073 0.302 19 N N -0.278 118.442 118.700 0.032 0.000 2.413 19 N HA -0.076 4.683 4.740 0.032 0.000 0.207 19 N C -0.753 174.778 175.510 0.034 0.000 1.206 19 N CA 0.536 53.605 53.050 0.031 0.000 0.832 19 N CB -0.051 38.450 38.487 0.023 0.000 1.037 19 N HN -0.329 8.011 8.380 0.028 0.057 0.467 20 L N -4.659 116.591 121.223 0.046 0.000 2.322 20 L HA 0.293 4.660 4.340 0.045 0.000 0.252 20 L C -1.480 175.437 176.870 0.079 0.000 1.055 20 L CA -1.071 53.802 54.840 0.055 0.000 0.849 20 L CB 4.364 46.457 42.059 0.057 0.000 1.446 20 L HN -0.574 7.552 8.230 0.049 0.134 0.416 21 c N -4.117 114.539 118.600 0.092 0.000 3.311 21 c HA 0.795 5.630 4.570 0.169 -0.164 0.366 21 c C -1.825 172.380 174.090 0.191 0.000 1.694 21 c CA -1.102 55.291 56.329 0.107 0.000 1.244 21 c CB 3.941 46.448 42.510 -0.005 0.000 2.038 21 c HN 0.273 8.552 8.230 0.082 0.000 0.436 22 Y N -4.951 115.353 120.300 0.007 0.000 2.871 22 Y HA 0.629 5.343 4.550 0.026 -0.149 0.331 22 Y C -2.771 173.137 175.900 0.014 0.000 1.378 22 Y CA -1.987 56.121 58.100 0.013 0.000 1.079 22 Y CB 2.612 41.072 38.460 -0.001 0.000 1.441 22 Y HN 0.743 8.794 8.280 -0.382 0.000 0.446 23 K N 0.901 121.423 120.400 0.204 0.000 2.761 23 K HA 0.333 4.768 4.320 -0.039 -0.139 0.257 23 K C -1.173 175.586 176.600 0.265 0.000 1.053 23 K CA -0.145 56.208 56.287 0.110 0.000 1.035 23 K CB 2.517 35.041 32.500 0.040 0.000 1.267 23 K HN 0.066 8.451 8.250 0.390 0.098 0.505 24 M N 9.795 129.593 119.600 0.332 0.000 2.383 24 M HA 0.415 5.334 4.480 0.394 -0.203 0.337 24 M C -0.398 176.028 176.300 0.209 0.000 1.422 24 M CA -0.005 55.480 55.300 0.308 0.000 1.333 24 M CB -0.419 32.315 32.600 0.223 0.000 1.488 24 M HN 0.574 8.970 8.290 0.366 0.114 0.454 25 T N 0.660 115.322 114.554 0.181 0.000 2.918 25 T HA 0.425 4.950 4.350 0.100 -0.115 0.283 25 T C -0.916 173.846 174.700 0.103 0.000 1.001 25 T CA -2.405 59.763 62.100 0.114 0.000 1.041 25 T CB 1.881 70.799 68.868 0.084 0.000 1.028 25 T HN 0.438 8.799 8.240 0.201 0.000 0.511 26 M N 1.028 120.672 119.600 0.073 0.000 2.157 26 M HA 0.170 4.687 4.480 0.062 0.000 0.354 26 M C 0.635 176.953 176.300 0.029 0.000 1.170 26 M CA 0.019 55.352 55.300 0.054 0.000 1.060 26 M CB 1.243 33.873 32.600 0.050 0.000 1.615 26 M HN 0.188 8.473 8.290 0.065 0.043 0.460 27 R N 4.013 124.519 120.500 0.011 0.000 2.193 27 R HA -0.034 4.458 4.340 -0.000 -0.152 0.213 27 R C 1.457 177.757 176.300 -0.000 0.000 1.055 27 R CA 2.415 58.512 56.100 -0.004 0.000 0.995 27 R CB 0.071 30.354 30.300 -0.029 0.000 0.893 27 R HN 0.247 8.434 8.270 0.007 0.087 0.459 28 A N -0.867 121.956 122.820 0.005 0.000 1.877 28 A HA -0.173 4.148 4.320 0.002 0.000 0.216 28 A C 0.118 177.707 177.584 0.009 0.000 1.186 28 A CA 2.019 54.060 52.037 0.007 0.000 0.620 28 A CB -0.122 18.886 19.000 0.012 0.000 0.822 28 A HN -0.316 7.803 8.150 0.010 0.038 0.443 29 A N -2.026 120.802 122.820 0.014 0.000 2.336 29 A HA 0.412 4.739 4.320 0.012 0.000 0.291 29 A C -1.910 175.683 177.584 0.014 0.000 1.266 29 A CA -1.897 50.149 52.037 0.015 0.000 0.891 29 A CB -0.498 18.514 19.000 0.020 0.000 1.366 29 A HN -0.354 7.810 8.150 0.018 -0.002 0.507 30 P HA -0.171 4.255 4.420 0.010 0.000 0.208 30 P C -0.962 176.348 177.300 0.017 0.000 1.200 30 P CA 2.086 65.195 63.100 0.013 0.000 0.924 30 P CB 0.662 32.370 31.700 0.014 0.000 0.774 31 M N -4.976 114.638 119.600 0.023 0.000 3.818 31 M HA 0.168 4.800 4.480 0.033 -0.132 0.444 31 M C -1.440 174.883 176.300 0.038 0.000 1.948 31 M CA -0.258 55.061 55.300 0.032 0.000 0.529 31 M CB 1.245 33.863 32.600 0.030 0.000 1.861 31 M HN -0.589 7.715 8.290 0.023 0.000 0.502 32 V N 4.830 124.768 119.914 0.040 0.000 2.415 32 V HA 0.094 4.238 4.120 0.038 0.000 0.267 32 V C -1.159 174.968 176.094 0.055 0.000 1.042 32 V CA -2.425 59.900 62.300 0.043 0.000 1.000 32 V CB 0.561 32.407 31.823 0.038 0.000 1.015 32 V HN -0.396 7.828 8.190 0.037 -0.012 0.478 33 P HA -0.024 4.440 4.420 0.073 0.000 0.267 33 P C -1.652 175.682 177.300 0.057 0.000 1.328 33 P CA 0.221 63.357 63.100 0.060 0.000 0.990 33 P CB -0.409 31.323 31.700 0.053 0.000 1.168 34 V N 5.756 125.711 119.914 0.068 0.000 2.423 34 V HA -0.058 4.090 4.120 0.047 0.000 0.233 34 V C 0.433 176.558 176.094 0.052 0.000 1.067 34 V CA 1.080 63.415 62.300 0.058 0.000 1.073 34 V CB 0.831 32.693 31.823 0.066 0.000 0.715 34 V HN 0.178 8.419 8.190 0.085 0.000 0.485 35 K N -0.405 120.045 120.400 0.083 0.000 2.095 35 K HA 0.016 4.362 4.320 0.044 0.000 0.252 35 K C -1.583 175.056 176.600 0.065 0.000 0.977 35 K CA -0.487 55.858 56.287 0.098 0.000 0.900 35 K CB 1.432 34.037 32.500 0.174 0.000 1.060 35 K HN -0.453 7.861 8.250 0.106 0.000 0.449 36 R N -1.360 119.077 120.500 -0.106 0.000 2.633 36 R HA 0.187 4.172 4.340 -0.845 -0.152 0.256 36 R C -1.839 173.997 176.300 -0.772 0.000 1.131 36 R CA -0.599 55.176 56.100 -0.542 0.000 0.994 36 R CB 3.954 34.085 30.300 -0.282 0.000 1.261 36 R HN 0.347 8.587 8.270 -0.051 0.000 0.446 37 G N -0.151 107.782 108.800 -1.445 0.000 2.428 37 G HA2 0.043 3.797 3.960 -0.343 0.000 0.304 37 G HA3 0.043 3.859 3.960 -0.239 0.000 0.304 37 G C -3.600 171.130 174.900 -0.284 0.000 1.303 37 G CA 0.282 45.037 45.100 -0.575 0.000 0.825 37 G HN -0.290 6.641 8.290 -2.265 0.000 0.484 38 c N 1.114 119.725 118.600 0.019 0.000 2.285 38 c HA 0.528 5.255 4.570 0.072 -0.114 0.335 38 c C -0.028 174.168 174.090 0.176 0.000 1.267 38 c CA -0.036 56.349 56.329 0.092 0.000 1.762 38 c CB -1.860 40.680 42.510 0.051 0.000 2.365 38 c HN 0.154 8.395 8.230 0.019 0.000 0.527 39 I N -0.206 120.476 120.570 0.187 0.000 3.767 39 I HA 0.382 4.598 4.170 0.077 0.000 0.276 39 I C -1.917 174.242 176.117 0.072 0.000 1.128 39 I CA -1.581 59.788 61.300 0.116 0.000 1.212 39 I CB 2.538 40.597 38.000 0.098 0.000 1.369 39 I HN -0.031 8.183 8.210 0.183 0.106 0.459 40 D N -0.915 119.511 120.400 0.042 0.000 3.208 40 D HA -0.027 4.634 4.640 0.036 0.000 0.281 40 D C -0.888 175.431 176.300 0.031 0.000 1.328 40 D CA 0.569 54.587 54.000 0.031 0.000 1.102 40 D CB 2.188 42.998 40.800 0.015 0.000 1.267 40 D HN 0.022 8.406 8.370 0.023 0.000 0.405 41 V N -2.634 117.289 119.914 0.014 0.000 3.087 41 V HA 0.100 4.241 4.120 0.034 0.000 0.306 41 V C -1.469 174.621 176.094 -0.007 0.000 1.187 41 V CA -1.707 60.603 62.300 0.017 0.000 0.999 41 V CB 2.463 34.295 31.823 0.016 0.000 1.049 41 V HN -0.567 7.623 8.190 -0.001 0.000 0.431 42 c N 7.872 126.481 118.600 0.015 0.000 2.634 42 c HA 0.159 4.696 4.570 -0.054 0.000 0.418 42 c C -0.839 173.272 174.090 0.034 0.000 1.373 42 c CA -0.996 55.344 56.329 0.018 0.000 1.756 42 c CB -1.515 41.048 42.510 0.088 0.000 2.589 42 c HN 0.411 8.663 8.230 0.037 0.000 0.602 43 P HA 0.165 4.602 4.420 0.028 0.000 0.312 43 P C -1.708 175.692 177.300 0.167 0.000 1.308 43 P CA -0.957 62.180 63.100 0.063 0.000 0.743 43 P CB 1.137 32.831 31.700 -0.010 0.000 1.364 44 K N -0.196 120.287 120.400 0.138 0.000 2.363 44 K HA -0.155 4.190 4.320 0.042 0.000 0.289 44 K C -0.206 176.413 176.600 0.032 0.000 1.063 44 K CA 0.026 56.361 56.287 0.079 0.000 0.967 44 K CB -0.186 32.338 32.500 0.039 0.000 0.987 44 K HN 0.136 8.449 8.250 0.105 0.000 0.473 45 S N 5.816 121.410 115.700 -0.178 0.000 2.549 45 S HA -0.138 3.138 4.470 -1.990 0.000 0.286 45 S C 0.045 174.357 174.600 -0.480 0.000 1.314 45 S CA 1.343 59.082 58.200 -0.769 0.000 1.062 45 S CB 0.473 63.358 63.200 -0.525 0.000 0.865 45 S HN 0.127 8.387 8.310 -0.084 0.000 0.498 46 S N 4.954 120.312 115.700 -0.570 0.000 2.610 46 S HA 0.070 4.455 4.470 -0.142 0.000 0.273 46 S C 0.771 175.261 174.600 -0.183 0.000 1.274 46 S CA -0.565 57.503 58.200 -0.220 0.000 1.023 46 S CB 1.275 64.419 63.200 -0.093 0.000 0.962 46 S HN -0.104 7.577 8.310 -1.048 0.000 0.523 47 L N 1.734 122.895 121.223 -0.103 0.000 2.187 47 L HA -0.223 4.065 4.340 -0.086 0.000 0.213 47 L C -0.279 176.553 176.870 -0.063 0.000 1.100 47 L CA 2.461 57.255 54.840 -0.076 0.000 0.765 47 L CB -0.271 41.760 42.059 -0.047 0.000 0.904 47 L HN 0.368 8.550 8.230 -0.079 0.000 0.437 48 L N -6.120 115.072 121.223 -0.051 0.000 2.375 48 L HA -0.014 4.314 4.340 -0.019 0.000 0.215 48 L C -0.328 176.529 176.870 -0.021 0.000 1.108 48 L CA 1.082 55.907 54.840 -0.024 0.000 0.830 48 L CB 0.056 42.113 42.059 -0.003 0.000 0.959 48 L HN -0.463 7.707 8.230 -0.052 0.028 0.457 49 I N -4.913 115.620 120.570 -0.062 0.000 2.569 49 I HA 0.111 4.367 4.170 0.012 -0.079 0.290 49 I C -1.932 174.042 176.117 -0.238 0.000 1.088 49 I CA -1.105 60.176 61.300 -0.032 0.000 1.047 49 I CB 3.893 41.985 38.000 0.153 0.000 1.237 49 I HN -0.467 7.515 8.210 -0.110 0.162 0.421 50 K N 5.681 126.026 120.400 -0.093 0.000 2.227 50 K HA 0.250 4.403 4.320 -0.278 0.000 0.280 50 K C -1.778 174.891 176.600 0.114 0.000 1.041 50 K CA -1.277 54.942 56.287 -0.113 0.000 0.905 50 K CB 1.724 34.215 32.500 -0.016 0.000 1.068 50 K HN 0.456 8.711 8.250 0.007 0.000 0.470 51 Y N 5.464 125.780 120.300 0.026 0.000 2.434 51 Y HA 0.118 4.714 4.550 0.076 0.000 0.341 51 Y C -1.054 174.884 175.900 0.064 0.000 0.965 51 Y CA -2.566 55.559 58.100 0.041 0.000 1.205 51 Y CB -0.333 38.117 38.460 -0.018 0.000 1.121 51 Y HN -0.184 7.961 8.280 -0.225 0.000 0.507 52 M N 6.212 125.963 119.600 0.252 0.000 2.664 52 M HA 0.132 4.690 4.480 0.129 0.000 0.332 52 M C -1.354 175.056 176.300 0.183 0.000 1.354 52 M CA -0.645 54.755 55.300 0.166 0.000 1.399 52 M CB -0.824 31.850 32.600 0.123 0.000 1.224 52 M HN 0.291 8.644 8.290 0.284 0.108 0.479 53 c N 5.277 123.978 118.600 0.169 0.000 2.398 53 c HA 0.528 5.368 4.570 0.220 -0.138 0.364 53 c C 0.444 174.596 174.090 0.103 0.000 1.219 53 c CA -0.651 55.776 56.329 0.163 0.000 2.312 53 c CB 0.391 42.986 42.510 0.141 0.000 2.428 53 c HN 0.050 8.369 8.230 0.150 0.000 0.564 54 c N 1.285 119.941 118.600 0.093 0.000 3.293 54 c HA 0.580 5.181 4.570 0.052 0.000 0.362 54 c C -1.807 172.315 174.090 0.053 0.000 1.539 54 c CA -1.037 55.327 56.329 0.059 0.000 1.201 54 c CB 1.904 44.441 42.510 0.045 0.000 1.770 54 c HN 0.738 9.036 8.230 0.114 0.000 0.440 55 N N -2.563 116.159 118.700 0.036 0.000 2.317 55 N HA -0.071 4.691 4.740 0.037 0.000 0.199 55 N C -0.746 174.776 175.510 0.020 0.000 1.145 55 N CA 0.530 53.598 53.050 0.030 0.000 0.882 55 N CB 0.783 39.284 38.487 0.023 0.000 1.113 55 N HN 0.143 8.541 8.380 0.031 0.000 0.486 56 T N -0.949 113.614 114.554 0.015 0.000 2.856 56 T HA 0.077 4.426 4.350 -0.000 0.000 0.292 56 T C -0.438 174.261 174.700 -0.002 0.000 0.980 56 T CA -0.508 61.594 62.100 0.003 0.000 1.091 56 T CB 0.832 69.700 68.868 -0.001 0.000 0.936 56 T HN -0.567 7.684 8.240 0.019 0.000 0.503 57 D N 4.239 124.630 120.400 -0.014 0.000 2.443 57 D HA -0.236 4.508 4.640 -0.012 -0.111 0.234 57 D C 1.432 177.715 176.300 -0.029 0.000 1.172 57 D CA 1.625 55.609 54.000 -0.027 0.000 0.878 57 D CB 0.153 40.917 40.800 -0.061 0.000 1.204 57 D HN 0.184 8.544 8.370 -0.017 0.000 0.453 58 K N -5.235 115.149 120.400 -0.025 0.000 3.564 58 K HA -0.544 3.776 4.320 -0.000 0.000 0.278 58 K C 0.259 176.858 176.600 -0.001 0.000 1.048 58 K CA 3.231 59.509 56.287 -0.015 0.000 1.109 58 K CB -2.126 30.354 32.500 -0.034 0.000 1.405 58 K HN 0.435 8.673 8.250 -0.020 0.000 0.452 59 c N -2.155 116.444 118.600 -0.002 0.000 2.396 59 c HA -0.326 4.248 4.570 0.007 0.000 0.279 59 c C -0.153 173.943 174.090 0.009 0.000 1.229 59 c CA 1.235 57.568 56.329 0.007 0.000 1.801 59 c CB -0.567 41.951 42.510 0.013 0.000 2.050 59 c HN -0.092 7.965 8.230 -0.007 0.169 0.491 60 N N 0.000 118.697 118.700 -0.005 0.000 1.763 60 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 60 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 60 N CB 0.000 38.429 38.487 -0.096 0.000 1.341 60 N HN 0.000 8.341 8.380 -0.010 0.033 0.667