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 1m8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKDAcTLEY RPLcGSDNKT YGNKcNFcNA VVESNGTLTL DATA SEQUENCE SHFGKc 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 4.350 4.340 0.016 0.000 0.249 1 L C 0.000 176.890 176.870 0.033 0.000 1.165 1 L CA 0.000 54.853 54.840 0.021 0.000 0.813 1 L CB 0.000 42.070 42.059 0.018 0.000 0.961 2 A N 0.233 123.077 122.820 0.040 0.000 2.136 2 A HA -0.226 4.136 4.320 0.070 0.000 0.274 2 A C -0.809 176.816 177.584 0.068 0.000 1.388 2 A CA 0.168 52.244 52.037 0.064 0.000 0.741 2 A CB -0.197 18.848 19.000 0.075 0.000 1.173 2 A HN 0.362 8.532 8.150 0.033 0.000 0.329 3 A N 2.510 125.365 122.820 0.058 0.000 2.736 3 A HA 0.145 4.495 4.320 0.049 0.000 0.335 3 A C -1.161 176.459 177.584 0.060 0.000 1.446 3 A CA -0.289 51.778 52.037 0.051 0.000 1.028 3 A CB -0.197 18.826 19.000 0.037 0.000 1.154 3 A HN 0.194 8.376 8.150 0.053 0.000 0.507 4 V N 3.125 123.079 119.914 0.067 0.000 3.165 4 V HA 0.506 4.671 4.120 0.076 0.000 0.309 4 V C -2.094 174.008 176.094 0.013 0.000 1.267 4 V CA -1.908 60.443 62.300 0.084 0.000 1.067 4 V CB 2.691 34.631 31.823 0.196 0.000 1.082 4 V HN 0.004 8.230 8.190 0.059 0.000 0.451 5 S N 0.606 116.306 115.700 0.001 0.000 2.614 5 S HA 0.164 4.472 4.470 -0.270 0.000 0.280 5 S C -2.251 172.288 174.600 -0.101 0.000 1.111 5 S CA -0.362 57.765 58.200 -0.121 0.000 0.847 5 S CB 1.213 64.378 63.200 -0.058 0.000 1.079 5 S HN -0.251 8.110 8.310 0.084 0.000 0.452 6 V N -0.559 119.199 119.914 -0.259 0.000 2.834 6 V HA 0.246 4.351 4.120 -0.024 0.000 0.313 6 V C -1.118 174.904 176.094 -0.119 0.000 1.060 6 V CA -1.563 60.636 62.300 -0.169 0.000 0.989 6 V CB 1.444 33.087 31.823 -0.299 0.000 1.041 6 V HN -0.055 7.858 8.190 -0.463 0.000 0.459 7 D N 1.339 121.710 120.400 -0.047 0.000 2.450 7 D HA -0.090 4.547 4.640 -0.004 0.000 0.247 7 D C -0.710 175.580 176.300 -0.017 0.000 1.162 7 D CA 1.073 55.067 54.000 -0.011 0.000 0.879 7 D CB 0.781 41.593 40.800 0.020 0.000 1.163 7 D HN 0.148 8.505 8.370 -0.021 0.000 0.472 8 c N 3.085 121.688 118.600 0.005 0.000 3.797 8 c HA 0.276 4.990 4.570 0.004 -0.142 0.321 8 c C 0.232 174.353 174.090 0.052 0.000 2.729 8 c CA -1.826 54.499 56.329 -0.007 0.000 1.592 8 c CB -0.411 42.065 42.510 -0.057 0.000 3.301 8 c HN -0.031 8.208 8.230 0.016 0.000 0.365 9 S N 1.351 117.091 115.700 0.067 0.000 2.526 9 S HA 0.096 4.602 4.470 0.061 0.000 0.247 9 S C -0.581 174.069 174.600 0.083 0.000 1.076 9 S CA 1.033 59.272 58.200 0.064 0.000 1.105 9 S CB -0.238 62.986 63.200 0.041 0.000 0.793 9 S HN -0.174 8.459 8.310 0.059 -0.288 0.458 10 E N -1.789 118.495 120.200 0.140 0.000 2.933 10 E HA 0.087 4.481 4.350 0.074 0.000 0.175 10 E C -2.168 174.519 176.600 0.144 0.000 0.932 10 E CA -0.209 56.261 56.400 0.116 0.000 1.340 10 E CB -0.902 28.849 29.700 0.086 0.000 1.025 10 E HN -0.092 8.311 8.360 0.207 0.081 0.461 11 Y N 1.705 122.004 120.300 -0.001 0.000 2.519 11 Y HA 0.130 4.760 4.550 -0.005 -0.084 0.324 11 Y C -1.890 174.005 175.900 -0.008 0.000 1.214 11 Y CA -1.737 56.360 58.100 -0.005 0.000 1.260 11 Y CB 0.269 38.725 38.460 -0.008 0.000 1.311 11 Y HN -0.841 7.614 8.280 0.292 0.000 0.505 12 P HA 0.053 4.349 4.420 -0.207 0.000 0.278 12 P C -1.789 175.201 177.300 -0.517 0.000 1.238 12 P CA -0.530 62.460 63.100 -0.183 0.000 0.794 12 P CB 1.047 32.729 31.700 -0.030 0.000 0.955 13 K N 0.723 120.436 120.400 -1.145 0.000 2.123 13 K HA 0.152 4.230 4.320 -0.403 0.000 0.259 13 K C 0.329 176.688 176.600 -0.402 0.000 0.960 13 K CA -0.374 55.510 56.287 -0.672 0.000 0.872 13 K CB 1.606 33.692 32.500 -0.690 0.000 1.079 13 K HN 0.093 6.958 8.250 -2.308 0.000 0.440 14 D N 2.912 123.178 120.400 -0.224 0.000 3.168 14 D HA 0.041 4.600 4.640 -0.136 0.000 0.255 14 D C -1.385 174.854 176.300 -0.102 0.000 1.314 14 D CA -0.327 53.592 54.000 -0.136 0.000 0.900 14 D CB -0.507 40.237 40.800 -0.092 0.000 1.072 14 D HN 0.347 8.603 8.370 -0.190 0.000 0.487 15 A N -0.906 121.847 122.820 -0.112 0.000 2.456 15 A HA 0.061 4.355 4.320 -0.042 0.000 0.294 15 A C -2.330 175.234 177.584 -0.033 0.000 1.057 15 A CA -0.209 51.793 52.037 -0.059 0.000 0.623 15 A CB 1.189 20.161 19.000 -0.047 0.000 1.338 15 A HN -0.585 7.396 8.150 -0.164 0.070 0.464 16 c N -1.976 116.623 118.600 -0.001 0.000 3.335 16 c HA 0.331 4.938 4.570 0.062 0.000 0.356 16 c C -0.828 173.277 174.090 0.025 0.000 1.570 16 c CA -0.428 55.920 56.329 0.031 0.000 1.271 16 c CB 2.776 45.303 42.510 0.029 0.000 1.873 16 c HN 0.173 8.400 8.230 -0.005 0.000 0.439 17 T N 0.860 115.431 114.554 0.028 0.000 2.885 17 T HA 0.278 4.641 4.350 0.021 0.000 0.285 17 T C 0.388 175.092 174.700 0.008 0.000 1.019 17 T CA -0.951 61.163 62.100 0.023 0.000 1.010 17 T CB 1.835 70.724 68.868 0.035 0.000 1.022 17 T HN 0.027 8.287 8.240 0.033 0.000 0.466 18 L N 0.103 121.333 121.223 0.012 0.000 2.341 18 L HA 0.176 4.514 4.340 -0.004 0.000 0.214 18 L C 0.087 176.971 176.870 0.024 0.000 1.115 18 L CA 1.567 56.413 54.840 0.010 0.000 0.820 18 L CB -0.229 41.839 42.059 0.015 0.000 0.944 18 L HN 0.150 8.390 8.230 0.017 0.000 0.452 19 E N -0.949 119.275 120.200 0.040 0.000 2.409 19 E HA -0.043 4.362 4.350 0.091 0.000 0.257 19 E C -1.469 175.194 176.600 0.105 0.000 1.150 19 E CA -0.000 56.447 56.400 0.078 0.000 0.942 19 E CB 0.588 30.331 29.700 0.071 0.000 0.979 19 E HN -0.459 7.899 8.360 0.035 0.023 0.447 20 Y N 2.154 122.475 120.300 0.034 0.000 2.328 20 Y HA 0.300 5.100 4.550 0.050 -0.220 0.337 20 Y C -0.496 175.434 175.900 0.050 0.000 0.966 20 Y CA -1.580 56.545 58.100 0.043 0.000 1.136 20 Y CB 1.464 39.946 38.460 0.037 0.000 1.170 20 Y HN 0.087 8.518 8.280 0.252 0.000 0.470 21 R N 6.418 127.173 120.500 0.425 0.000 2.625 21 R HA 0.406 4.908 4.340 0.269 0.000 0.286 21 R C -2.794 173.686 176.300 0.301 0.000 1.406 21 R CA -3.220 53.060 56.100 0.300 0.000 1.052 21 R CB 2.373 32.794 30.300 0.201 0.000 1.203 21 R HN 0.799 9.601 8.270 0.311 -0.345 0.502 22 P HA 0.561 5.404 4.420 0.277 -0.257 0.281 22 P C -1.737 175.660 177.300 0.162 0.000 1.252 22 P CA -0.914 62.335 63.100 0.248 0.000 0.778 22 P CB 0.511 32.330 31.700 0.198 0.000 0.895 23 L N 0.261 121.560 121.223 0.126 0.000 2.283 23 L HA 0.350 4.617 4.340 -0.122 0.000 0.259 23 L C -1.082 175.789 176.870 0.002 0.000 1.027 23 L CA -1.539 53.290 54.840 -0.017 0.000 0.828 23 L CB 3.782 45.761 42.059 -0.133 0.000 1.380 23 L HN 0.030 8.274 8.230 0.205 0.108 0.425 24 c N 1.142 119.634 118.600 -0.180 0.000 2.442 24 c HA 0.567 5.248 4.570 -0.044 -0.138 0.335 24 c C 0.021 174.116 174.090 0.009 0.000 1.134 24 c CA -1.458 54.767 56.329 -0.173 0.000 1.344 24 c CB 0.740 42.931 42.510 -0.532 0.000 1.956 24 c HN 0.413 8.442 8.230 -0.334 0.000 0.438 25 G N 5.589 114.503 108.800 0.190 0.000 2.651 25 G HA2 0.151 4.436 3.960 0.369 0.000 0.260 25 G HA3 0.151 4.240 3.960 0.215 0.000 0.260 25 G C -0.140 174.822 174.900 0.103 0.000 1.216 25 G CA -0.325 44.912 45.100 0.228 0.000 0.913 25 G HN 0.814 9.070 8.290 0.160 0.130 0.535 26 S N -0.705 115.045 115.700 0.085 0.000 2.447 26 S HA -0.140 4.376 4.470 0.078 0.000 0.233 26 S C 0.601 175.221 174.600 0.034 0.000 1.006 26 S CA 1.990 60.226 58.200 0.060 0.000 0.957 26 S CB 0.323 63.550 63.200 0.045 0.000 0.773 26 S HN 0.445 8.805 8.310 0.084 0.000 0.507 27 D N -1.805 118.604 120.400 0.015 0.000 2.336 27 D HA 0.063 4.703 4.640 -0.001 0.000 0.228 27 D C -0.856 175.435 176.300 -0.016 0.000 1.120 27 D CA -0.641 53.355 54.000 -0.006 0.000 0.839 27 D CB -1.121 39.665 40.800 -0.024 0.000 0.932 27 D HN -0.046 8.303 8.370 0.016 0.030 0.509 28 N N -2.350 116.351 118.700 0.002 0.000 2.776 28 N HA -0.484 4.271 4.740 0.025 0.000 0.250 28 N C -1.624 173.842 175.510 -0.073 0.000 1.112 28 N CA 1.291 54.336 53.050 -0.007 0.000 0.733 28 N CB -1.047 37.438 38.487 -0.004 0.000 1.097 28 N HN -0.148 8.060 8.380 0.027 0.189 0.558 29 K N -0.236 120.095 120.400 -0.114 0.000 2.273 29 K HA 0.021 4.159 4.320 -0.303 0.000 0.287 29 K C -0.584 175.727 176.600 -0.481 0.000 1.089 29 K CA -0.131 55.961 56.287 -0.326 0.000 0.909 29 K CB 0.075 32.369 32.500 -0.343 0.000 1.123 29 K HN -0.209 7.990 8.250 -0.051 0.020 0.473 30 T N 7.749 122.064 114.554 -0.398 0.000 2.794 30 T HA 0.408 4.922 4.350 -0.131 -0.243 0.296 30 T C -0.290 174.177 174.700 -0.388 0.000 0.949 30 T CA 1.183 63.128 62.100 -0.259 0.000 1.101 30 T CB 0.621 69.426 68.868 -0.106 0.000 0.905 30 T HN 0.229 8.285 8.240 -0.307 0.000 0.516 31 Y N 5.370 125.705 120.300 0.059 0.000 2.587 31 Y HA 0.291 4.869 4.550 0.047 0.000 0.337 31 Y C -0.195 175.757 175.900 0.087 0.000 1.065 31 Y CA -1.136 57.006 58.100 0.071 0.000 1.126 31 Y CB 3.273 41.809 38.460 0.126 0.000 1.279 31 Y HN 0.168 8.456 8.280 0.203 0.114 0.489 32 G N -0.270 108.666 108.800 0.226 0.000 2.510 32 G HA2 -0.160 3.958 3.960 0.264 0.000 0.212 32 G HA3 -0.160 3.758 3.960 -0.070 0.000 0.212 32 G C -1.635 173.313 174.900 0.081 0.000 1.151 32 G CA -0.038 45.126 45.100 0.107 0.000 0.817 32 G HN 0.565 8.995 8.290 0.232 0.000 0.534 33 N N -3.844 114.908 118.700 0.086 0.000 2.610 33 N HA 0.250 5.232 4.740 0.091 -0.187 0.264 33 N C -0.229 175.303 175.510 0.037 0.000 1.348 33 N CA -1.227 51.858 53.050 0.059 0.000 0.819 33 N CB 3.349 41.842 38.487 0.011 0.000 1.521 33 N HN -0.892 7.564 8.380 0.127 0.000 0.497 34 K N 2.095 122.489 120.400 -0.011 0.000 2.442 34 K HA -0.253 3.942 4.320 -0.210 0.000 0.198 34 K C 1.184 177.737 176.600 -0.079 0.000 1.044 34 K CA 3.070 59.288 56.287 -0.114 0.000 0.948 34 K CB -0.204 32.214 32.500 -0.137 0.000 0.762 34 K HN 0.607 8.867 8.250 0.016 0.000 0.472 35 c N -3.315 115.297 118.600 0.020 0.000 2.462 35 c HA 0.025 4.750 4.570 0.259 0.000 0.278 35 c C 1.939 176.067 174.090 0.062 0.000 1.253 35 c CA 1.692 58.105 56.329 0.141 0.000 1.713 35 c CB -1.998 40.612 42.510 0.167 0.000 2.049 35 c HN 0.493 8.687 8.230 0.036 0.058 0.477 36 N N 1.483 120.201 118.700 0.031 0.000 2.142 36 N HA -0.251 4.535 4.740 0.076 0.000 0.186 36 N C 2.031 177.385 175.510 -0.259 0.000 1.023 36 N CA 3.529 56.594 53.050 0.025 0.000 0.852 36 N CB 0.031 38.621 38.487 0.171 0.000 0.998 36 N HN -0.684 7.725 8.380 0.048 0.000 0.424 37 F N 1.745 121.252 119.950 -0.738 0.000 2.102 37 F HA -0.312 2.541 4.527 -2.791 0.000 0.298 37 F C 1.577 176.870 175.800 -0.845 0.000 1.105 37 F CA 3.781 60.933 58.000 -1.414 0.000 1.239 37 F CB -0.049 38.336 39.000 -1.026 0.000 0.991 37 F HN -0.202 7.983 8.300 -0.192 0.000 0.474 38 c N -0.799 117.578 118.600 -0.372 0.000 2.413 38 c HA -0.525 3.840 4.570 -0.342 0.000 0.276 38 c C 1.762 175.336 174.090 -0.860 0.000 1.236 38 c CA 4.505 60.363 56.329 -0.785 0.000 1.735 38 c CB -2.020 39.513 42.510 -1.629 0.000 2.031 38 c HN 0.476 8.394 8.230 -0.311 0.125 0.474 39 N N -0.623 117.681 118.700 -0.660 0.000 2.205 39 N HA -0.391 4.499 4.740 0.250 0.000 0.186 39 N C 1.726 177.160 175.510 -0.128 0.000 1.015 39 N CA 3.446 56.465 53.050 -0.052 0.000 0.862 39 N CB -0.004 38.583 38.487 0.166 0.000 0.986 39 N HN -0.104 7.932 8.380 -0.574 0.000 0.429 40 A N -0.441 122.205 122.820 -0.290 0.000 1.929 40 A HA -0.159 4.101 4.320 -0.101 0.000 0.216 40 A C 2.331 179.737 177.584 -0.295 0.000 1.176 40 A CA 2.744 54.630 52.037 -0.252 0.000 0.628 40 A CB -0.492 18.333 19.000 -0.292 0.000 0.816 40 A HN -0.802 6.938 8.150 -0.447 0.142 0.444 41 V N 0.066 119.722 119.914 -0.430 0.000 2.237 41 V HA -0.465 3.467 4.120 -0.313 0.000 0.245 41 V C 2.144 178.150 176.094 -0.148 0.000 1.046 41 V CA 4.329 66.445 62.300 -0.308 0.000 1.007 41 V CB -0.354 31.305 31.823 -0.273 0.000 0.638 41 V HN -0.005 7.743 8.190 -0.561 0.105 0.445 42 V N -3.193 116.658 119.914 -0.105 0.000 2.392 42 V HA -0.486 3.631 4.120 -0.005 0.000 0.249 42 V C 2.274 178.360 176.094 -0.013 0.000 1.059 42 V CA 4.648 66.942 62.300 -0.010 0.000 1.051 42 V CB -0.970 30.908 31.823 0.092 0.000 0.658 42 V HN 0.222 8.320 8.190 -0.154 0.000 0.455 43 E N 0.126 120.308 120.200 -0.029 0.000 2.150 43 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 43 E C 1.240 177.820 176.600 -0.033 0.000 0.985 43 E CA 2.330 58.719 56.400 -0.020 0.000 0.814 43 E CB -0.487 29.203 29.700 -0.017 0.000 0.752 43 E HN -0.256 7.892 8.360 -0.053 0.181 0.466 44 S N -1.993 113.671 115.700 -0.060 0.000 2.667 44 S HA 0.098 4.544 4.470 -0.041 0.000 0.251 44 S C -0.972 173.602 174.600 -0.043 0.000 1.075 44 S CA -0.793 57.373 58.200 -0.056 0.000 1.130 44 S CB -0.463 62.687 63.200 -0.084 0.000 0.795 44 S HN -0.348 7.675 8.310 -0.090 0.233 0.462 45 N N 0.812 119.495 118.700 -0.029 0.000 2.713 45 N HA -0.380 4.354 4.740 -0.010 0.000 0.251 45 N C -0.012 175.485 175.510 -0.021 0.000 1.117 45 N CA 0.994 54.033 53.050 -0.018 0.000 0.770 45 N CB -1.048 37.431 38.487 -0.014 0.000 1.137 45 N HN -0.230 8.037 8.380 -0.024 0.099 0.566 46 G N -4.794 103.984 108.800 -0.036 0.000 2.198 46 G HA2 -0.367 3.547 3.960 -0.058 0.000 0.257 46 G HA3 -0.367 3.582 3.960 -0.018 0.000 0.257 46 G C 0.194 175.074 174.900 -0.034 0.000 1.042 46 G CA 0.641 45.719 45.100 -0.037 0.000 0.791 46 G HN 0.531 8.656 8.290 -0.051 0.135 0.502 47 T N -2.386 112.141 114.554 -0.044 0.000 3.037 47 T HA -0.063 4.275 4.350 -0.020 0.000 0.252 47 T C 0.388 175.062 174.700 -0.044 0.000 1.073 47 T CA -0.180 61.901 62.100 -0.033 0.000 1.091 47 T CB 0.996 69.848 68.868 -0.027 0.000 0.935 47 T HN 0.150 8.219 8.240 -0.054 0.139 0.488 48 L N 2.668 123.839 121.223 -0.087 0.000 2.499 48 L HA -0.043 4.248 4.340 -0.081 0.000 0.273 48 L C -0.527 176.295 176.870 -0.079 0.000 1.195 48 L CA 1.166 55.931 54.840 -0.125 0.000 0.882 48 L CB 0.844 42.754 42.059 -0.247 0.000 1.133 48 L HN -0.693 7.474 8.230 -0.106 0.000 0.483 49 T N 0.758 115.310 114.554 -0.004 0.000 2.908 49 T HA 0.115 4.552 4.350 0.145 0.000 0.290 49 T C -1.329 173.500 174.700 0.216 0.000 1.034 49 T CA -2.592 59.570 62.100 0.102 0.000 1.010 49 T CB 2.812 71.715 68.868 0.059 0.000 1.068 49 T HN -0.553 7.682 8.240 -0.009 0.000 0.481 50 L N 2.145 123.538 121.223 0.283 0.000 2.315 50 L HA -0.012 4.587 4.340 0.431 0.000 0.283 50 L C -0.917 175.983 176.870 0.050 0.000 1.089 50 L CA 0.427 55.375 54.840 0.179 0.000 0.833 50 L CB 1.082 42.984 42.059 -0.261 0.000 1.170 50 L HN 0.503 8.858 8.230 0.207 0.000 0.442 51 S N 5.914 121.658 115.700 0.073 0.000 2.357 51 S HA -0.044 4.487 4.470 0.102 0.000 0.221 51 S C 0.055 174.755 174.600 0.166 0.000 1.031 51 S CA 2.597 60.866 58.200 0.115 0.000 0.982 51 S CB 1.003 64.308 63.200 0.176 0.000 0.853 51 S HN 0.357 8.548 8.310 0.102 0.180 0.458 52 H N -5.447 113.601 119.070 -0.035 0.000 2.887 52 H HA 0.149 4.692 4.556 -0.022 0.000 0.290 52 H C -2.509 172.751 175.328 -0.113 0.000 1.429 52 H CA -0.919 55.113 56.048 -0.027 0.000 1.137 52 H CB 0.350 30.142 29.762 0.051 0.000 1.824 52 H HN -0.440 7.720 8.280 -0.199 0.000 0.520 53 F N -1.650 118.326 119.950 0.043 0.000 2.410 53 F HA -0.084 4.377 4.527 -0.111 0.000 0.324 53 F C 0.696 176.516 175.800 0.033 0.000 1.093 53 F CA 0.200 58.185 58.000 -0.025 0.000 1.028 53 F CB 1.915 40.926 39.000 0.018 0.000 1.309 53 F HN -0.071 8.533 8.300 0.506 0.000 0.499 54 G N 0.051 109.012 108.800 0.269 0.000 2.954 54 G HA2 -0.415 3.662 3.960 0.157 0.000 0.672 54 G HA3 -0.415 3.661 3.960 0.193 0.000 0.672 54 G C -1.922 173.049 174.900 0.118 0.000 1.598 54 G CA -0.657 44.551 45.100 0.180 0.000 1.063 54 G HN 0.085 8.593 8.290 0.362 0.000 0.584 55 K N -0.053 120.410 120.400 0.106 0.000 2.586 55 K HA -0.442 3.917 4.320 0.064 0.000 0.280 55 K C 0.865 177.559 176.600 0.157 0.000 0.972 55 K CA 1.401 57.742 56.287 0.090 0.000 1.040 55 K CB 0.447 32.988 32.500 0.069 0.000 0.870 55 K HN 0.064 8.369 8.250 0.092 0.000 0.497 56 c N 0.000 118.671 118.600 0.118 0.000 0.000 56 c HA 0.000 4.836 4.570 0.443 0.000 0.000 56 c CA 0.000 56.471 56.329 0.236 0.000 0.000 56 c CB 0.000 42.591 42.510 0.135 0.000 0.000 56 c HN 0.000 8.262 8.230 0.054 0.000 0.000