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 1aey_1_A DATA FIRST_RESID 5 DATA SEQUENCE GKELVLALYD YQEKSPREVT MKKGDILTLL NSTNKDWWKV EVNDRQGFVP DATA SEQUENCE AAYVKKLD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 5 G C 0.000 174.883 174.900 -0.028 0.000 0.946 5 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 6 K N 1.805 122.186 120.400 -0.032 0.000 3.029 6 K HA -0.027 4.264 4.320 -0.048 0.000 0.347 6 K C -0.278 176.291 176.600 -0.053 0.000 0.994 6 K CA -0.053 56.208 56.287 -0.044 0.000 1.278 6 K CB 0.855 33.330 32.500 -0.043 0.000 1.270 6 K HN 0.032 8.267 8.250 -0.026 0.000 0.550 7 E N -1.987 118.172 120.200 -0.068 0.000 2.232 7 E HA 0.175 4.551 4.350 -0.063 -0.064 0.264 7 E C -1.188 175.386 176.600 -0.043 0.000 0.973 7 E CA -0.934 55.421 56.400 -0.075 0.000 0.849 7 E CB 2.796 32.413 29.700 -0.138 0.000 1.198 7 E HN -0.117 8.201 8.360 -0.070 0.000 0.407 8 L N -1.229 119.980 121.223 -0.023 0.000 2.409 8 L HA 0.584 5.078 4.340 0.013 -0.147 0.262 8 L C -1.450 175.442 176.870 0.037 0.000 0.992 8 L CA -0.635 54.210 54.840 0.008 0.000 0.817 8 L CB 4.282 46.346 42.059 0.008 0.000 1.350 8 L HN 0.612 8.720 8.230 -0.028 0.105 0.411 9 V N -3.684 116.271 119.914 0.068 0.000 2.925 9 V HA 0.731 5.142 4.120 0.097 -0.232 0.311 9 V C -2.376 173.763 176.094 0.075 0.000 1.104 9 V CA -2.136 60.226 62.300 0.103 0.000 0.954 9 V CB 4.115 36.052 31.823 0.190 0.000 1.022 9 V HN 0.527 8.753 8.190 0.060 0.000 0.427 10 L N 3.508 124.767 121.223 0.060 0.000 2.305 10 L HA 0.448 4.944 4.340 0.030 -0.137 0.281 10 L C -1.325 175.565 176.870 0.035 0.000 1.085 10 L CA -2.268 52.592 54.840 0.034 0.000 0.813 10 L CB 1.748 43.814 42.059 0.012 0.000 1.157 10 L HN 0.618 8.787 8.230 0.068 0.102 0.436 11 A N 6.468 129.306 122.820 0.030 0.000 2.396 11 A HA 0.208 4.693 4.320 0.072 -0.122 0.279 11 A C 0.253 177.803 177.584 -0.055 0.000 1.165 11 A CA -0.676 51.383 52.037 0.035 0.000 0.824 11 A CB 0.358 19.397 19.000 0.065 0.000 1.100 11 A HN 0.756 8.818 8.150 0.028 0.105 0.516 12 L N 3.980 125.145 121.223 -0.096 0.000 2.131 12 L HA -0.077 4.049 4.340 -0.356 0.000 0.206 12 L C 0.107 176.490 176.870 -0.812 0.000 1.087 12 L CA 2.492 57.107 54.840 -0.375 0.000 0.767 12 L CB 0.480 42.382 42.059 -0.261 0.000 0.917 12 L HN 0.571 8.687 8.230 0.010 0.120 0.441 13 Y N -4.411 115.885 120.300 -0.007 0.000 2.609 13 Y HA 0.071 4.566 4.550 -0.091 0.000 0.342 13 Y C -0.987 174.886 175.900 -0.045 0.000 1.058 13 Y CA -1.472 56.556 58.100 -0.120 0.000 1.055 13 Y CB 2.604 40.829 38.460 -0.392 0.000 1.292 13 Y HN -0.744 7.552 8.280 0.027 0.000 0.476 14 D N 0.019 120.480 120.400 0.102 0.000 2.371 14 D HA -0.107 4.660 4.640 0.136 -0.046 0.242 14 D C -1.443 174.999 176.300 0.236 0.000 1.218 14 D CA 1.379 55.454 54.000 0.125 0.000 0.945 14 D CB 0.889 41.730 40.800 0.070 0.000 1.137 14 D HN 0.238 8.672 8.370 0.107 0.000 0.464 15 Y N -0.607 119.777 120.300 0.140 0.000 2.552 15 Y HA 0.163 4.824 4.550 0.185 0.000 0.337 15 Y C -2.587 173.410 175.900 0.161 0.000 1.094 15 Y CA -0.845 57.377 58.100 0.204 0.000 1.028 15 Y CB 4.166 42.827 38.460 0.335 0.000 1.321 15 Y HN 0.283 8.700 8.280 0.229 0.000 0.456 16 Q N 5.713 124.959 119.800 -0.924 0.000 2.321 16 Q HA 0.278 4.426 4.340 -0.320 0.000 0.270 16 Q C -0.847 174.606 176.000 -0.910 0.000 1.032 16 Q CA -2.378 53.052 55.803 -0.623 0.000 0.784 16 Q CB 3.635 32.190 28.738 -0.304 0.000 1.264 16 Q HN 0.153 7.577 8.270 -1.411 0.000 0.448 17 E N 4.382 124.375 120.200 -0.346 0.000 2.459 17 E HA -0.294 4.288 4.350 0.215 -0.103 0.264 17 E C 0.030 176.598 176.600 -0.054 0.000 1.055 17 E CA 0.360 56.736 56.400 -0.041 0.000 0.957 17 E CB 0.234 29.966 29.700 0.053 0.000 0.952 17 E HN -0.216 8.040 8.360 -0.172 0.000 0.448 18 K N 1.135 121.554 120.400 0.031 0.000 2.469 18 K HA 0.192 4.507 4.320 -0.008 0.000 0.204 18 K C -1.207 175.379 176.600 -0.023 0.000 1.047 18 K CA -0.211 56.079 56.287 0.005 0.000 1.072 18 K CB 0.596 33.120 32.500 0.040 0.000 0.863 18 K HN 0.606 9.228 8.250 0.077 -0.326 0.530 19 S N -1.532 114.155 115.700 -0.022 0.000 2.565 19 S HA 0.359 4.811 4.470 -0.031 0.000 0.274 19 S C -1.998 172.601 174.600 -0.002 0.000 1.144 19 S CA -2.180 55.999 58.200 -0.036 0.000 0.849 19 S CB 1.071 64.212 63.200 -0.098 0.000 1.103 19 S HN -0.596 7.757 8.310 0.002 -0.041 0.455 20 P HA -0.052 4.384 4.420 0.026 0.000 0.222 20 P C -0.277 177.055 177.300 0.055 0.000 1.147 20 P CA 1.669 64.783 63.100 0.025 0.000 0.790 20 P CB 0.265 31.975 31.700 0.017 0.000 0.780 21 R N -5.358 115.182 120.500 0.068 0.000 2.119 21 R HA -0.103 4.344 4.340 0.179 0.000 0.222 21 R C 0.426 176.880 176.300 0.256 0.000 1.088 21 R CA 1.129 57.338 56.100 0.183 0.000 0.984 21 R CB -0.162 30.252 30.300 0.190 0.000 0.884 21 R HN -0.099 8.146 8.270 0.021 0.037 0.447 22 E N -0.514 119.773 120.200 0.144 0.000 2.374 22 E HA 0.141 4.915 4.350 0.329 -0.227 0.260 22 E C -0.577 176.143 176.600 0.201 0.000 1.101 22 E CA 0.745 57.271 56.400 0.211 0.000 0.907 22 E CB 1.633 31.418 29.700 0.143 0.000 1.014 22 E HN -0.807 7.482 8.360 0.049 0.101 0.427 23 V N -2.839 117.233 119.914 0.263 0.000 3.040 23 V HA 0.410 4.608 4.120 0.131 0.000 0.312 23 V C -1.352 174.892 176.094 0.250 0.000 1.115 23 V CA -2.791 59.624 62.300 0.191 0.000 0.998 23 V CB 2.604 34.508 31.823 0.136 0.000 1.042 23 V HN 0.212 8.628 8.190 0.375 0.000 0.433 24 T N 2.607 117.247 114.554 0.142 0.000 2.910 24 T HA 0.264 4.818 4.350 0.108 -0.139 0.293 24 T C -0.218 174.574 174.700 0.152 0.000 1.015 24 T CA 0.308 62.475 62.100 0.112 0.000 1.094 24 T CB 0.682 69.566 68.868 0.027 0.000 0.968 24 T HN -0.085 8.213 8.240 0.097 0.000 0.521 25 M N 0.698 120.404 119.600 0.178 0.000 2.721 25 M HA 0.318 4.865 4.480 0.112 0.000 0.271 25 M C -2.558 173.821 176.300 0.131 0.000 1.259 25 M CA -1.128 54.264 55.300 0.154 0.000 0.835 25 M CB 3.373 36.086 32.600 0.188 0.000 1.689 25 M HN 0.789 9.189 8.290 0.185 0.000 0.470 26 K N -1.351 119.106 120.400 0.095 0.000 2.328 26 K HA 0.547 5.057 4.320 0.072 -0.147 0.246 26 K C -0.448 176.185 176.600 0.055 0.000 0.955 26 K CA -3.023 53.305 56.287 0.068 0.000 0.817 26 K CB 2.812 35.338 32.500 0.043 0.000 1.208 26 K HN 0.513 9.158 8.250 0.086 -0.343 0.432 27 K N 2.446 122.867 120.400 0.035 0.000 2.451 27 K HA -0.568 3.745 4.320 -0.011 0.000 0.280 27 K C 0.906 177.495 176.600 -0.018 0.000 1.020 27 K CA 1.751 58.034 56.287 -0.007 0.000 1.008 27 K CB -0.286 32.198 32.500 -0.026 0.000 0.917 27 K HN 0.293 8.994 8.250 0.039 -0.428 0.478 28 G N 7.363 116.142 108.800 -0.034 0.000 2.258 28 G HA2 -0.417 3.519 3.960 -0.040 0.000 0.233 28 G HA3 -0.417 3.532 3.960 -0.020 0.000 0.233 28 G C -0.129 174.770 174.900 -0.001 0.000 1.006 28 G CA -0.345 44.740 45.100 -0.025 0.000 0.620 28 G HN 0.859 9.001 8.290 -0.050 0.118 0.511 29 D N 2.998 123.409 120.400 0.017 0.000 2.493 29 D HA -0.049 4.605 4.640 0.024 0.000 0.240 29 D C -0.139 176.181 176.300 0.033 0.000 1.142 29 D CA 1.503 55.521 54.000 0.030 0.000 0.872 29 D CB 0.608 41.437 40.800 0.049 0.000 1.173 29 D HN -0.287 8.016 8.370 0.022 0.080 0.467 30 I N 3.000 123.587 120.570 0.028 0.000 2.278 30 I HA -0.035 4.329 4.170 0.033 -0.174 0.296 30 I C 0.103 176.242 176.117 0.038 0.000 1.121 30 I CA -0.085 61.233 61.300 0.030 0.000 1.267 30 I CB -0.558 37.453 38.000 0.020 0.000 1.447 30 I HN 0.074 8.299 8.210 0.024 0.000 0.509 31 L N 7.683 128.937 121.223 0.053 0.000 2.421 31 L HA 0.249 4.620 4.340 0.050 0.000 0.263 31 L C -0.187 176.709 176.870 0.044 0.000 1.122 31 L CA -0.989 53.886 54.840 0.058 0.000 0.804 31 L CB 1.389 43.501 42.059 0.089 0.000 1.150 31 L HN 0.565 8.831 8.230 0.060 0.000 0.457 32 T N 4.588 119.161 114.554 0.032 0.000 2.853 32 T HA 0.268 4.727 4.350 0.007 -0.104 0.317 32 T C -1.388 173.314 174.700 0.004 0.000 1.059 32 T CA -0.187 61.919 62.100 0.011 0.000 0.954 32 T CB -0.363 68.505 68.868 0.001 0.000 0.994 32 T HN 0.021 8.282 8.240 0.034 0.000 0.479 33 L N 8.326 129.547 121.223 -0.005 0.000 2.360 33 L HA 0.025 4.376 4.340 0.018 0.000 0.276 33 L C -2.032 174.791 176.870 -0.078 0.000 1.121 33 L CA 0.403 55.228 54.840 -0.026 0.000 0.845 33 L CB 1.163 43.193 42.059 -0.050 0.000 1.143 33 L HN 0.346 8.484 8.230 -0.004 0.090 0.452 34 L N 6.442 127.616 121.223 -0.081 0.000 2.433 34 L HA 0.287 4.579 4.340 -0.080 0.000 0.200 34 L C -0.417 176.387 176.870 -0.111 0.000 1.059 34 L CA 0.973 55.760 54.840 -0.088 0.000 0.835 34 L CB 1.971 43.981 42.059 -0.083 0.000 1.076 34 L HN 0.693 8.781 8.230 -0.059 0.107 0.481 35 N N -0.160 118.469 118.700 -0.117 0.000 2.576 35 N HA 0.224 4.885 4.740 -0.132 0.000 0.269 35 N C -0.644 174.736 175.510 -0.218 0.000 1.058 35 N CA -0.092 52.890 53.050 -0.113 0.000 0.860 35 N CB 1.676 40.156 38.487 -0.012 0.000 1.249 35 N HN -0.043 8.172 8.380 -0.096 0.107 0.525 36 S N 4.916 120.332 115.700 -0.474 0.000 2.489 36 S HA -0.059 3.312 4.470 -1.832 0.000 0.228 36 S C 1.448 175.833 174.600 -0.359 0.000 0.995 36 S CA 3.206 60.813 58.200 -0.988 0.000 0.934 36 S CB 0.285 62.794 63.200 -1.151 0.000 0.771 36 S HN 0.057 8.251 8.310 -0.377 -0.111 0.522 37 T N 1.821 116.292 114.554 -0.138 0.000 2.751 37 T HA -0.350 3.990 4.350 -0.016 0.000 0.268 37 T C 0.896 175.655 174.700 0.097 0.000 1.045 37 T CA 3.117 65.215 62.100 -0.005 0.000 1.142 37 T CB -0.803 68.069 68.868 0.007 0.000 0.851 37 T HN 0.215 8.312 8.240 -0.157 0.049 0.474 38 N N -0.532 118.280 118.700 0.187 0.000 2.494 38 N HA -0.076 4.764 4.740 0.166 0.000 0.182 38 N C 0.431 176.093 175.510 0.253 0.000 1.076 38 N CA 0.538 53.729 53.050 0.235 0.000 0.908 38 N CB 0.335 39.020 38.487 0.329 0.000 0.967 38 N HN -0.290 8.169 8.380 0.179 0.028 0.449 39 K N -3.455 117.169 120.400 0.373 0.000 6.211 39 K HA -0.399 4.255 4.320 0.557 0.000 0.464 39 K C -1.246 175.452 176.600 0.164 0.000 0.365 39 K CA 3.285 59.788 56.287 0.360 0.000 1.948 39 K CB -1.410 31.180 32.500 0.149 0.000 0.668 39 K HN 0.403 8.714 8.250 0.390 0.173 0.711 40 D N -3.512 116.894 120.400 0.011 0.000 2.995 40 D HA 0.222 4.560 4.640 -0.504 0.000 0.289 40 D C -0.838 175.155 176.300 -0.511 0.000 1.116 40 D CA 1.321 55.117 54.000 -0.339 0.000 0.994 40 D CB 1.965 42.589 40.800 -0.293 0.000 1.209 40 D HN -0.091 8.251 8.370 0.116 0.098 0.458 41 W N 0.289 121.565 121.300 -0.039 0.000 2.422 41 W HA 0.080 4.877 4.660 -0.034 -0.157 0.349 41 W C -0.216 176.550 176.519 0.411 0.000 1.062 41 W CA -0.597 56.774 57.345 0.044 0.000 1.497 41 W CB -0.375 28.993 29.460 -0.154 0.000 1.407 41 W HN -0.347 7.906 8.180 0.121 0.000 0.393 42 W N 4.533 125.981 121.300 0.247 0.000 2.238 42 W HA 0.103 5.027 4.660 0.229 -0.126 0.321 42 W C -0.357 176.334 176.519 0.287 0.000 1.293 42 W CA -2.916 54.563 57.345 0.224 0.000 1.204 42 W CB 0.660 30.162 29.460 0.068 0.000 1.167 42 W HN -0.021 8.311 8.180 0.254 0.000 0.553 43 K N 2.567 123.143 120.400 0.292 0.000 2.201 43 K HA 0.469 4.778 4.320 -0.289 -0.161 0.278 43 K C -1.074 175.502 176.600 -0.040 0.000 1.027 43 K CA -0.400 55.803 56.287 -0.140 0.000 0.909 43 K CB 2.103 34.331 32.500 -0.453 0.000 1.062 43 K HN 0.607 9.008 8.250 0.250 0.000 0.465 44 V N 1.819 121.713 119.914 -0.034 0.000 2.962 44 V HA 0.681 4.955 4.120 -0.017 -0.165 0.313 44 V C -2.739 173.340 176.094 -0.025 0.000 1.099 44 V CA -3.227 59.074 62.300 0.002 0.000 0.971 44 V CB 4.237 36.108 31.823 0.079 0.000 1.028 44 V HN 1.034 9.184 8.190 -0.067 0.000 0.430 45 E N 3.956 124.146 120.200 -0.017 0.000 2.152 45 E HA 0.312 4.825 4.350 -0.022 -0.176 0.285 45 E C -1.987 174.620 176.600 0.012 0.000 1.043 45 E CA -0.550 55.843 56.400 -0.013 0.000 0.839 45 E CB 0.940 30.629 29.700 -0.019 0.000 1.069 45 E HN 0.608 8.858 8.360 -0.011 0.103 0.399 46 V N 6.556 126.482 119.914 0.021 0.000 2.668 46 V HA 0.470 4.612 4.120 0.037 0.000 0.304 46 V C -1.336 174.778 176.094 0.032 0.000 1.071 46 V CA -2.075 60.248 62.300 0.038 0.000 0.894 46 V CB 3.305 35.168 31.823 0.066 0.000 1.008 46 V HN 0.573 8.771 8.190 0.012 0.000 0.425 47 N N 8.266 126.984 118.700 0.029 0.000 3.644 47 N HA -0.420 4.333 4.740 0.022 0.000 0.220 47 N C -0.684 174.836 175.510 0.016 0.000 0.167 47 N CA 2.630 55.694 53.050 0.024 0.000 3.334 47 N CB -0.527 37.977 38.487 0.029 0.000 1.186 47 N HN 0.659 9.058 8.380 0.031 0.000 0.301 48 D N -3.057 117.352 120.400 0.015 0.000 2.583 48 D HA 0.084 4.727 4.640 0.006 0.000 0.282 48 D C -0.984 175.319 176.300 0.005 0.000 1.485 48 D CA 0.032 54.037 54.000 0.009 0.000 0.834 48 D CB 2.005 42.810 40.800 0.010 0.000 1.258 48 D HN 0.236 8.581 8.370 0.020 0.037 0.470 49 R N -0.345 120.159 120.500 0.006 0.000 2.651 49 R HA 0.258 4.595 4.340 -0.006 0.000 0.278 49 R C -1.781 174.509 176.300 -0.016 0.000 1.010 49 R CA -0.587 55.513 56.100 -0.001 0.000 0.896 49 R CB 3.217 33.525 30.300 0.013 0.000 1.211 49 R HN -0.053 8.111 8.270 0.011 0.113 0.456 50 Q N 4.626 124.401 119.800 -0.041 0.000 2.503 50 Q HA 0.477 4.958 4.340 -0.075 -0.186 0.227 50 Q C -0.623 175.289 176.000 -0.146 0.000 1.109 50 Q CA -0.369 55.383 55.803 -0.085 0.000 0.922 50 Q CB -0.289 28.395 28.738 -0.089 0.000 1.249 50 Q HN 0.469 8.717 8.270 -0.037 0.000 0.530 51 G N -0.267 108.452 108.800 -0.136 0.000 2.658 51 G HA2 0.640 4.562 3.960 -0.186 0.000 0.292 51 G HA3 0.640 4.602 3.960 0.003 0.000 0.292 51 G C -2.674 172.127 174.900 -0.165 0.000 1.320 51 G CA -1.355 43.667 45.100 -0.129 0.000 0.933 51 G HN 0.412 8.656 8.290 -0.077 0.000 0.476 52 F N -1.205 118.835 119.950 0.150 0.000 2.384 52 F HA 0.710 5.569 4.527 0.256 -0.179 0.338 52 F C -0.279 175.724 175.800 0.339 0.000 1.103 52 F CA 0.385 58.530 58.000 0.241 0.000 1.157 52 F CB 1.965 41.079 39.000 0.190 0.000 1.167 52 F HN 0.346 8.681 8.300 0.239 0.108 0.529 53 V N -3.505 116.740 119.914 0.552 0.000 3.040 53 V HA 0.689 5.021 4.120 0.352 0.000 0.312 53 V C -2.836 173.261 176.094 0.006 0.000 1.115 53 V CA -4.670 57.822 62.300 0.321 0.000 0.998 53 V CB 2.731 34.697 31.823 0.239 0.000 1.042 53 V HN 0.969 9.505 8.190 0.576 0.000 0.433 54 P HA 0.072 3.527 4.420 -1.609 0.000 0.267 54 P C -0.144 176.683 177.300 -0.789 0.000 1.209 54 P CA 0.087 62.522 63.100 -1.109 0.000 0.763 54 P CB -0.246 30.638 31.700 -1.360 0.000 0.816 55 A N 5.639 127.888 122.820 -0.951 0.000 2.070 55 A HA -0.314 3.224 4.320 -1.304 0.000 0.220 55 A C 1.502 178.535 177.584 -0.918 0.000 1.159 55 A CA 2.846 54.128 52.037 -1.257 0.000 0.656 55 A CB -0.569 17.357 19.000 -1.790 0.000 0.800 55 A HN 0.908 8.440 8.150 -1.030 0.000 0.453 56 A N -1.715 120.610 122.820 -0.825 0.000 1.883 56 A HA -0.257 3.792 4.320 -0.452 0.000 0.217 56 A C 0.968 178.395 177.584 -0.261 0.000 1.186 56 A CA 2.488 54.164 52.037 -0.602 0.000 0.624 56 A CB -0.399 18.105 19.000 -0.827 0.000 0.822 56 A HN 0.277 7.809 8.150 -0.974 0.034 0.444 57 Y N -4.194 116.010 120.300 -0.161 0.000 2.645 57 Y HA 0.210 4.842 4.550 0.136 0.000 0.307 57 Y C -1.470 174.413 175.900 -0.029 0.000 1.151 57 Y CA -3.235 54.873 58.100 0.013 0.000 1.291 57 Y CB -1.115 37.401 38.460 0.093 0.000 1.135 57 Y HN -0.495 7.386 8.280 -0.665 0.000 0.523 58 V N -5.785 114.142 119.914 0.023 0.000 3.078 58 V HA 0.888 5.225 4.120 0.073 -0.174 0.311 58 V C -1.186 174.932 176.094 0.042 0.000 1.138 58 V CA -3.371 58.957 62.300 0.047 0.000 1.007 58 V CB 3.665 35.544 31.823 0.093 0.000 1.045 58 V HN -0.869 7.173 8.190 -0.098 0.089 0.432 59 K N 2.426 122.879 120.400 0.088 0.000 2.541 59 K HA 0.251 4.633 4.320 0.103 0.000 0.250 59 K C -0.648 176.029 176.600 0.128 0.000 0.950 59 K CA -2.689 53.654 56.287 0.094 0.000 0.805 59 K CB 2.780 35.305 32.500 0.043 0.000 1.166 59 K HN 0.513 8.819 8.250 0.094 0.000 0.430 60 K N 7.795 128.294 120.400 0.166 0.000 2.437 60 K HA -0.232 4.317 4.320 0.124 -0.154 0.277 60 K C -0.027 176.612 176.600 0.065 0.000 1.073 60 K CA 1.489 57.849 56.287 0.121 0.000 1.105 60 K CB -1.472 31.093 32.500 0.108 0.000 0.881 60 K HN 0.586 8.956 8.250 0.199 0.000 0.475 61 L N 5.574 126.826 121.223 0.048 0.000 2.095 61 L HA -0.139 4.216 4.340 0.025 0.000 0.204 61 L C 0.283 177.162 176.870 0.015 0.000 1.080 61 L CA 1.653 56.509 54.840 0.027 0.000 0.759 61 L CB 0.728 42.800 42.059 0.023 0.000 0.914 61 L HN 0.677 8.823 8.230 0.054 0.117 0.439 62 D N 0.000 120.404 120.400 0.006 0.000 6.856 62 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 62 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 62 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 62 D HN 0.000 8.375 8.370 0.008 0.000 0.683