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 1bus_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAQVDcAEFK DPKVYcTRES NPHcGSNGET YGNKcAFcKA VMKSGGKINL DATA SEQUENCE KHRGKc 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.827 3.960 1.445 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 3 A N 3.132 125.935 122.820 -0.028 0.000 2.561 3 A HA -0.077 4.223 4.320 -0.034 0.000 0.251 3 A C 0.575 178.130 177.584 -0.047 0.000 1.062 3 A CA 0.396 52.412 52.037 -0.035 0.000 0.761 3 A CB 0.531 19.510 19.000 -0.034 0.000 0.986 3 A HN 0.112 8.247 8.150 -0.025 0.000 0.510 4 Q N 4.215 123.983 119.800 -0.054 0.000 2.823 4 Q HA 0.077 4.373 4.340 -0.073 0.000 0.370 4 Q C -0.584 175.352 176.000 -0.106 0.000 1.110 4 Q CA -0.285 55.474 55.803 -0.074 0.000 0.990 4 Q CB -1.043 27.657 28.738 -0.063 0.000 1.383 4 Q HN 0.308 8.550 8.270 -0.048 0.000 0.430 5 V N 0.791 120.643 119.914 -0.103 0.000 3.023 5 V HA 0.175 4.204 4.120 -0.152 0.000 0.384 5 V C -0.621 175.383 176.094 -0.149 0.000 1.289 5 V CA -1.365 60.860 62.300 -0.125 0.000 1.383 5 V CB -0.864 30.902 31.823 -0.095 0.000 1.388 5 V HN -0.582 7.498 8.190 -0.082 0.061 0.551 6 D N 0.548 120.828 120.400 -0.201 0.000 2.313 6 D HA -0.009 4.557 4.640 -0.123 0.000 0.247 6 D C -0.037 176.022 176.300 -0.401 0.000 1.094 6 D CA 0.228 54.106 54.000 -0.204 0.000 0.925 6 D CB 1.297 41.999 40.800 -0.163 0.000 1.188 6 D HN -0.169 8.004 8.370 -0.200 0.077 0.430 7 c N -2.846 115.614 118.600 -0.234 0.000 3.626 7 c HA 0.146 3.997 4.570 -1.197 0.000 0.276 7 c C -0.263 173.979 174.090 0.254 0.000 1.694 7 c CA -2.109 54.119 56.329 -0.169 0.000 1.785 7 c CB 0.115 42.800 42.510 0.290 0.000 3.152 7 c HN 0.291 8.469 8.230 -0.087 0.000 0.571 8 A N 0.863 123.736 122.820 0.088 0.000 1.901 8 A HA -0.117 4.290 4.320 0.145 0.000 0.210 8 A C 2.040 179.670 177.584 0.077 0.000 1.208 8 A CA 2.555 54.653 52.037 0.101 0.000 0.644 8 A CB 0.363 19.392 19.000 0.049 0.000 0.863 8 A HN -0.388 7.753 8.150 -0.015 0.000 0.454 9 E N -1.273 118.949 120.200 0.038 0.000 2.472 9 E HA -0.194 4.168 4.350 0.021 0.000 0.200 9 E C 0.406 177.060 176.600 0.091 0.000 1.046 9 E CA 2.257 58.675 56.400 0.031 0.000 0.871 9 E CB -0.386 29.308 29.700 -0.010 0.000 0.806 9 E HN 0.477 8.831 8.360 -0.011 0.000 0.533 10 F N -7.308 112.526 119.950 -0.194 0.000 2.764 10 F HA 0.485 4.898 4.527 -0.191 0.000 0.310 10 F C -1.178 174.259 175.800 -0.605 0.000 1.124 10 F CA -3.648 54.189 58.000 -0.272 0.000 1.252 10 F CB -0.649 38.239 39.000 -0.186 0.000 1.010 10 F HN -0.611 7.858 8.300 0.388 0.064 0.518 11 K N 2.286 122.422 120.400 -0.441 0.000 1.965 11 K HA -0.256 2.648 4.320 -2.359 0.000 0.214 11 K C 0.003 176.312 176.600 -0.484 0.000 1.042 11 K CA 3.801 59.577 56.287 -0.852 0.000 0.950 11 K CB 0.269 32.653 32.500 -0.193 0.000 0.733 11 K HN -0.702 7.424 8.250 -0.119 0.052 0.441 12 D N -3.518 116.775 120.400 -0.178 0.000 2.340 12 D HA 0.363 4.974 4.640 -0.049 0.000 0.251 12 D C -2.094 174.160 176.300 -0.075 0.000 1.080 12 D CA -1.842 52.111 54.000 -0.078 0.000 0.971 12 D CB 0.689 41.475 40.800 -0.023 0.000 1.137 12 D HN -0.021 8.276 8.370 -0.121 0.000 0.475 13 P HA 0.242 4.657 4.420 -0.008 0.000 0.305 13 P C -1.653 175.642 177.300 -0.009 0.000 1.387 13 P CA -0.746 62.344 63.100 -0.018 0.000 0.903 13 P CB 0.650 32.345 31.700 -0.008 0.000 0.979 14 K N -1.417 118.990 120.400 0.012 0.000 3.689 14 K HA -0.469 3.879 4.320 0.046 0.000 0.276 14 K C -1.459 175.150 176.600 0.015 0.000 0.932 14 K CA 0.739 57.040 56.287 0.023 0.000 0.758 14 K CB -3.042 29.467 32.500 0.015 0.000 1.500 14 K HN 0.212 8.476 8.250 0.024 0.000 0.448 15 V N -2.133 117.796 119.914 0.024 0.000 3.355 15 V HA 0.037 4.145 4.120 -0.020 0.000 0.210 15 V C 0.662 176.784 176.094 0.047 0.000 1.157 15 V CA 1.102 63.394 62.300 -0.014 0.000 1.336 15 V CB 1.622 33.346 31.823 -0.166 0.000 1.317 15 V HN -0.256 7.972 8.190 0.064 0.000 0.503 16 Y N -0.025 120.093 120.300 -0.302 0.000 2.570 16 Y HA 0.087 4.509 4.550 -0.214 0.000 0.336 16 Y C -1.905 173.901 175.900 -0.158 0.000 1.284 16 Y CA -3.116 54.803 58.100 -0.302 0.000 1.761 16 Y CB -3.126 34.883 38.460 -0.750 0.000 1.724 16 Y HN -0.150 8.204 8.280 0.123 0.000 0.455 17 c N 2.931 121.482 118.600 -0.081 0.000 3.314 17 c HA 0.121 4.575 4.570 -0.193 0.000 0.344 17 c C -0.346 173.705 174.090 -0.064 0.000 1.461 17 c CA -0.203 56.045 56.329 -0.134 0.000 1.249 17 c CB 2.551 44.966 42.510 -0.158 0.000 1.632 17 c HN -0.303 7.915 8.230 -0.020 0.000 0.452 18 T N 0.590 115.108 114.554 -0.060 0.000 13.199 18 T HA -0.475 3.856 4.350 -0.032 0.000 0.419 18 T C 0.946 175.630 174.700 -0.028 0.000 1.441 18 T CA 2.170 64.249 62.100 -0.035 0.000 2.362 18 T CB -1.920 66.932 68.868 -0.026 0.000 2.811 18 T HN 0.451 8.646 8.240 -0.074 0.000 0.634 19 R N 6.307 126.793 120.500 -0.024 0.000 2.459 19 R HA 0.023 4.351 4.340 -0.021 0.000 0.301 19 R C -0.036 176.247 176.300 -0.029 0.000 1.286 19 R CA -1.026 55.061 56.100 -0.022 0.000 1.046 19 R CB -0.645 29.646 30.300 -0.015 0.000 1.071 19 R HN -0.029 8.228 8.270 -0.022 0.000 0.512 20 E N 3.452 123.629 120.200 -0.039 0.000 2.558 20 E HA -0.143 4.165 4.350 -0.070 0.000 0.255 20 E C -0.288 176.272 176.600 -0.067 0.000 0.968 20 E CA 1.568 57.929 56.400 -0.065 0.000 0.939 20 E CB -0.088 29.566 29.700 -0.078 0.000 0.921 20 E HN -0.202 8.138 8.360 -0.034 0.000 0.477 21 S N 4.456 120.113 115.700 -0.072 0.000 2.562 21 S HA 0.185 4.629 4.470 -0.044 0.000 0.246 21 S C -1.738 172.817 174.600 -0.075 0.000 1.056 21 S CA 0.148 58.320 58.200 -0.046 0.000 1.042 21 S CB -0.415 62.786 63.200 0.002 0.000 0.822 21 S HN 0.361 8.624 8.310 -0.078 0.000 0.465 22 N N -2.176 116.426 118.700 -0.164 0.000 4.647 22 N HA 0.029 4.699 4.740 -0.117 0.000 0.168 22 N C -3.485 171.802 175.510 -0.373 0.000 1.199 22 N CA -1.152 51.771 53.050 -0.212 0.000 0.960 22 N CB 0.188 38.580 38.487 -0.158 0.000 1.638 22 N HN -0.481 7.706 8.380 -0.175 0.088 0.911 23 P HA 0.179 4.615 4.420 -0.211 -0.142 0.266 23 P C -1.616 175.547 177.300 -0.227 0.000 1.419 23 P CA -0.059 62.924 63.100 -0.195 0.000 1.112 23 P CB -0.700 30.940 31.700 -0.099 0.000 1.438 24 H N 1.248 120.063 119.070 -0.425 0.000 2.472 24 H HA 0.502 4.831 4.556 -0.637 -0.155 0.338 24 H C -1.372 173.392 175.328 -0.940 0.000 1.133 24 H CA -3.862 51.623 56.048 -0.939 0.000 1.216 24 H CB 1.124 30.059 29.762 -1.378 0.000 1.497 24 H HN -0.011 7.852 8.280 -0.549 0.088 0.500 25 c N 2.769 121.010 118.600 -0.599 0.000 2.319 25 c HA 0.522 5.363 4.570 0.241 -0.126 0.323 25 c C 1.261 175.581 174.090 0.384 0.000 1.277 25 c CA -1.105 55.239 56.329 0.025 0.000 1.517 25 c CB 0.407 42.965 42.510 0.080 0.000 2.206 25 c HN 0.145 7.885 8.230 -0.571 0.148 0.486 26 G N 7.393 116.579 108.800 0.644 0.000 2.714 26 G HA2 -0.195 nan 3.960 nan 0.000 0.278 26 G HA3 -0.195 nan 3.960 nan 0.000 0.278 26 G C -0.247 174.847 174.900 0.322 0.000 1.288 26 G CA 0.554 45.995 45.100 0.567 0.000 1.027 26 G HN 0.617 9.404 8.290 0.828 0.000 0.607 27 S N -0.504 115.340 115.700 0.240 0.000 2.444 27 S HA -0.299 4.250 4.470 0.130 0.000 0.225 27 S C 0.383 175.059 174.600 0.126 0.000 1.042 27 S CA 2.557 60.843 58.200 0.143 0.000 1.132 27 S CB -0.086 63.173 63.200 0.097 0.000 1.099 27 S HN 0.130 8.587 8.310 0.246 0.000 0.417 28 N N -0.204 118.565 118.700 0.115 0.000 2.471 28 N HA 0.075 4.873 4.740 0.096 0.000 0.270 28 N C -1.054 174.510 175.510 0.089 0.000 1.490 28 N CA -0.096 53.008 53.050 0.090 0.000 0.850 28 N CB -0.131 38.392 38.487 0.060 0.000 1.411 28 N HN -0.137 8.312 8.380 0.114 0.000 0.488 29 G N 0.569 109.446 108.800 0.129 0.000 2.826 29 G HA2 0.097 nan 3.960 nan 0.000 0.197 29 G HA3 0.097 nan 3.960 nan 0.000 0.197 29 G C -1.402 173.556 174.900 0.097 0.000 1.072 29 G CA 0.313 45.472 45.100 0.098 0.000 0.733 29 G HN 0.281 8.629 8.290 0.182 0.051 0.674 30 E N -0.928 119.401 120.200 0.215 0.000 2.390 30 E HA 0.193 4.593 4.350 0.083 0.000 0.280 30 E C -1.661 175.234 176.600 0.491 0.000 0.992 30 E CA -1.720 54.779 56.400 0.167 0.000 0.790 30 E CB 2.278 31.805 29.700 -0.288 0.000 1.248 30 E HN -0.426 8.144 8.360 0.350 0.000 0.447 31 T N 2.257 117.012 114.554 0.335 0.000 2.743 31 T HA 0.389 5.023 4.350 0.472 0.000 0.292 31 T C -1.023 173.987 174.700 0.516 0.000 0.972 31 T CA -0.076 62.262 62.100 0.398 0.000 0.967 31 T CB -0.404 68.570 68.868 0.176 0.000 0.926 31 T HN 0.401 8.731 8.240 0.151 0.000 0.459 32 Y N 3.218 123.604 120.300 0.144 0.000 3.080 32 Y HA 0.284 4.867 4.550 0.055 0.000 0.254 32 Y C -1.494 174.412 175.900 0.010 0.000 2.152 32 Y CA -2.184 55.989 58.100 0.121 0.000 1.006 32 Y CB -0.285 38.314 38.460 0.231 0.000 2.289 32 Y HN 0.433 9.027 8.280 0.524 0.000 0.403 33 G N -2.195 106.591 108.800 -0.024 0.000 3.655 33 G HA2 -0.152 nan 3.960 nan 0.000 0.219 33 G HA3 -0.152 nan 3.960 nan 0.000 0.219 33 G C -2.081 172.457 174.900 -0.604 0.000 0.933 33 G CA 0.316 44.963 45.100 -0.755 0.000 0.856 33 G HN 0.200 8.614 8.290 0.206 0.000 0.523 34 N N -0.084 118.528 118.700 -0.147 0.000 2.468 34 N HA -0.183 4.487 4.740 -0.117 0.000 0.265 34 N C 1.252 176.801 175.510 0.066 0.000 1.199 34 N CA -0.059 52.953 53.050 -0.063 0.000 0.928 34 N CB 0.193 38.657 38.487 -0.038 0.000 1.059 34 N HN -0.310 8.053 8.380 -0.028 0.000 0.467 35 K N 3.188 123.670 120.400 0.138 0.000 2.107 35 K HA -0.453 4.235 4.320 0.612 0.000 0.211 35 K C 1.492 178.195 176.600 0.172 0.000 1.049 35 K CA 4.069 60.593 56.287 0.395 0.000 0.927 35 K CB -0.908 31.891 32.500 0.498 0.000 0.714 35 K HN 0.455 8.756 8.250 0.086 0.000 0.452 36 c N -4.171 114.224 118.600 -0.341 0.000 2.453 36 c HA -0.254 3.631 4.570 -1.141 0.000 0.277 36 c C 1.829 175.844 174.090 -0.125 0.000 1.262 36 c CA 2.282 58.204 56.329 -0.678 0.000 1.718 36 c CB -2.160 39.870 42.510 -0.799 0.000 2.031 36 c HN -0.380 7.671 8.230 -0.291 0.004 0.480 37 A N 2.389 125.227 122.820 0.029 0.000 1.884 37 A HA -0.399 3.997 4.320 0.127 0.000 0.219 37 A C 1.504 179.327 177.584 0.398 0.000 1.197 37 A CA 3.213 55.378 52.037 0.215 0.000 0.637 37 A CB -1.018 18.159 19.000 0.295 0.000 0.827 37 A HN -0.594 7.701 8.150 -0.008 -0.149 0.450 38 F N -1.446 118.652 119.950 0.247 0.000 2.075 38 F HA -0.391 4.292 4.527 0.260 0.000 0.297 38 F C 1.603 177.512 175.800 0.181 0.000 1.113 38 F CA 3.807 61.905 58.000 0.163 0.000 1.218 38 F CB 0.012 39.061 39.000 0.082 0.000 0.984 38 F HN -0.254 8.337 8.300 0.485 0.000 0.472 39 c N 0.100 118.867 118.600 0.278 0.000 2.432 39 c HA -0.451 4.173 4.570 0.089 0.000 0.277 39 c C 2.037 176.179 174.090 0.087 0.000 1.249 39 c CA 2.725 59.173 56.329 0.199 0.000 1.725 39 c CB -2.062 40.708 42.510 0.433 0.000 2.028 39 c HN 0.081 8.555 8.230 0.406 0.000 0.477 40 K N 0.065 120.517 120.400 0.086 0.000 2.032 40 K HA -0.429 3.921 4.320 0.050 0.000 0.209 40 K C 1.677 178.290 176.600 0.021 0.000 1.048 40 K CA 3.630 59.943 56.287 0.044 0.000 0.927 40 K CB -0.281 32.226 32.500 0.011 0.000 0.712 40 K HN 0.318 8.513 8.250 0.087 0.108 0.441 41 A N -0.639 122.205 122.820 0.041 0.000 1.840 41 A HA -0.189 4.123 4.320 -0.014 0.000 0.214 41 A C 1.844 179.385 177.584 -0.073 0.000 1.198 41 A CA 2.534 54.574 52.037 0.005 0.000 0.608 41 A CB -0.388 18.658 19.000 0.076 0.000 0.839 41 A HN -0.139 8.076 8.150 0.108 0.000 0.443 42 V N -0.722 119.075 119.914 -0.194 0.000 2.370 42 V HA -0.513 3.464 4.120 -0.238 0.000 0.252 42 V C 2.698 178.716 176.094 -0.126 0.000 1.068 42 V CA 3.865 66.006 62.300 -0.265 0.000 1.061 42 V CB -0.668 30.843 31.823 -0.520 0.000 0.656 42 V HN 0.062 8.082 8.190 -0.283 0.000 0.455 43 M N -0.741 118.815 119.600 -0.073 0.000 2.084 43 M HA -0.330 4.133 4.480 -0.029 0.000 0.259 43 M C 1.815 178.097 176.300 -0.029 0.000 1.072 43 M CA 2.222 57.505 55.300 -0.028 0.000 1.107 43 M CB -0.713 31.892 32.600 0.008 0.000 1.299 43 M HN 0.027 8.268 8.290 -0.062 0.011 0.413 44 K N -1.436 118.949 120.400 -0.026 0.000 3.165 44 K HA 0.032 4.340 4.320 -0.019 0.000 0.259 44 K C -0.293 176.286 176.600 -0.035 0.000 1.282 44 K CA -0.324 55.949 56.287 -0.024 0.000 1.259 44 K CB -1.013 31.477 32.500 -0.017 0.000 1.546 44 K HN -0.583 7.654 8.250 -0.022 0.000 0.384 45 S N -1.165 114.509 115.700 -0.045 0.000 2.412 45 S HA 0.076 4.517 4.470 -0.049 0.000 0.223 45 S C 0.644 175.224 174.600 -0.033 0.000 1.048 45 S CA 0.704 58.875 58.200 -0.048 0.000 0.954 45 S CB 0.952 64.110 63.200 -0.070 0.000 0.840 45 S HN -0.365 7.840 8.310 -0.047 0.076 0.503 46 G N 0.822 109.605 108.800 -0.029 0.000 3.211 46 G HA2 -0.135 nan 3.960 nan 0.000 0.202 46 G HA3 -0.135 nan 3.960 nan 0.000 0.202 46 G C -0.195 174.694 174.900 -0.018 0.000 1.035 46 G CA -0.174 44.914 45.100 -0.020 0.000 0.846 46 G HN -0.349 7.921 8.290 -0.033 0.000 0.464 47 G N 0.050 108.836 108.800 -0.023 0.000 2.151 47 G HA2 -0.245 nan 3.960 nan 0.000 0.156 47 G HA3 -0.245 nan 3.960 nan 0.000 0.156 47 G C -0.495 174.396 174.900 -0.015 0.000 1.017 47 G CA -0.045 45.043 45.100 -0.020 0.000 0.686 47 G HN -0.434 7.838 8.290 -0.030 0.000 0.503 48 K N -1.477 118.914 120.400 -0.014 0.000 2.684 48 K HA 0.203 4.520 4.320 -0.004 0.000 0.189 48 K C -1.557 175.044 176.600 0.002 0.000 1.154 48 K CA -0.040 56.245 56.287 -0.005 0.000 1.109 48 K CB 0.532 33.031 32.500 -0.001 0.000 0.826 48 K HN -0.155 8.084 8.250 -0.019 0.000 0.501 49 I N 2.085 122.650 120.570 -0.008 0.000 2.442 49 I HA 0.104 4.294 4.170 0.033 0.000 0.279 49 I C -1.174 174.947 176.117 0.007 0.000 1.081 49 I CA -0.548 60.757 61.300 0.008 0.000 1.197 49 I CB -0.924 37.073 38.000 -0.004 0.000 1.394 49 I HN -0.127 8.068 8.210 -0.024 0.000 0.488 50 N N 5.430 124.148 118.700 0.031 0.000 2.381 50 N HA 0.068 4.815 4.740 0.011 0.000 0.289 50 N C -2.157 173.398 175.510 0.075 0.000 1.288 50 N CA 0.582 53.651 53.050 0.032 0.000 0.960 50 N CB 1.768 40.270 38.487 0.025 0.000 1.116 50 N HN -0.052 8.349 8.380 0.036 0.000 0.557 51 L N -7.180 114.072 121.223 0.048 0.000 2.422 51 L HA 0.439 4.940 4.340 0.126 -0.085 0.264 51 L C -1.206 175.696 176.870 0.053 0.000 0.984 51 L CA -0.452 54.413 54.840 0.042 0.000 0.819 51 L CB 3.173 45.118 42.059 -0.191 0.000 1.330 51 L HN -0.183 8.061 8.230 0.024 0.000 0.410 52 K N 1.580 122.050 120.400 0.117 0.000 3.165 52 K HA 0.215 4.565 4.320 0.051 0.000 0.206 52 K C -0.509 176.151 176.600 0.099 0.000 1.123 52 K CA -1.452 54.885 56.287 0.083 0.000 0.978 52 K CB -0.133 32.409 32.500 0.071 0.000 0.749 52 K HN -0.041 8.334 8.250 0.209 0.000 0.454 53 H N -0.509 118.485 119.070 -0.127 0.000 2.538 53 H HA -0.314 4.279 4.556 -0.197 -0.156 0.294 53 H C 0.734 176.004 175.328 -0.098 0.000 1.083 53 H CA 1.831 57.755 56.048 -0.206 0.000 1.233 53 H CB -0.367 29.113 29.762 -0.471 0.000 1.360 53 H HN 0.086 8.415 8.280 0.176 0.056 0.571 54 R N -1.380 119.085 120.500 -0.058 0.000 2.296 54 R HA -0.100 4.192 4.340 -0.080 0.000 0.323 54 R C 0.064 176.333 176.300 -0.052 0.000 1.067 54 R CA -0.212 55.854 56.100 -0.057 0.000 0.946 54 R CB -1.386 28.897 30.300 -0.027 0.000 0.991 54 R HN -0.431 7.751 8.270 -0.012 0.080 0.448 55 G N 4.655 113.415 108.800 -0.067 0.000 2.611 55 G HA2 -0.532 nan 3.960 nan 0.000 0.301 55 G HA3 -0.532 nan 3.960 nan 0.000 0.301 55 G C -1.184 173.692 174.900 -0.040 0.000 1.233 55 G CA 0.004 45.075 45.100 -0.047 0.000 0.993 55 G HN 0.225 8.467 8.290 -0.080 0.000 0.553 56 K N 1.967 122.361 120.400 -0.010 0.000 2.159 56 K HA -0.126 4.207 4.320 0.022 0.000 0.242 56 K C 0.294 176.911 176.600 0.028 0.000 1.043 56 K CA -0.030 56.266 56.287 0.015 0.000 0.856 56 K CB 0.276 32.789 32.500 0.022 0.000 1.072 56 K HN 0.136 8.382 8.250 -0.007 0.000 0.514 57 c N 0.000 118.638 118.600 0.064 0.000 0.000 57 c HA 0.000 4.740 4.570 0.117 -0.099 0.000 57 c CA 0.000 56.385 56.329 0.094 0.000 0.000 57 c CB 0.000 42.584 42.510 0.124 0.000 0.000 57 c HN 0.000 8.273 8.230 0.071 0.000 0.000