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 2k3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE APWATAEYDY DAAEDNELTF VENDKIINIE FVDDDWWLGE LEKDGSKGLF DATA SEQUENCE PSNYVSLGN 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 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.018 19.000 0.029 0.000 0.831 2 P HA 0.416 4.819 4.420 -0.028 0.000 0.277 2 P C -1.611 175.691 177.300 0.004 0.000 1.271 2 P CA -0.822 62.241 63.100 -0.063 0.000 0.795 2 P CB 0.789 32.400 31.700 -0.149 0.000 1.101 3 W N -5.187 116.065 121.300 -0.080 0.000 2.671 3 W HA 0.753 5.450 4.660 -0.118 -0.108 0.360 3 W C -1.982 174.480 176.519 -0.096 0.000 1.128 3 W CA -2.386 54.900 57.345 -0.098 0.000 1.184 3 W CB 3.018 32.426 29.460 -0.086 0.000 1.415 3 W HN -0.097 7.872 8.180 -0.352 0.000 0.604 4 A N -1.552 121.384 122.820 0.194 0.000 2.566 4 A HA 0.678 5.092 4.320 -0.133 -0.174 0.292 4 A C -1.817 175.844 177.584 0.129 0.000 1.112 4 A CA -0.849 51.205 52.037 0.028 0.000 0.707 4 A CB 3.446 22.421 19.000 -0.041 0.000 1.302 4 A HN 0.893 9.200 8.150 0.261 0.000 0.409 5 T N -2.775 111.812 114.554 0.054 0.000 2.944 5 T HA 0.554 5.050 4.350 0.050 -0.116 0.284 5 T C -0.311 174.351 174.700 -0.063 0.000 1.010 5 T CA -2.754 59.367 62.100 0.036 0.000 1.025 5 T CB 1.810 70.722 68.868 0.073 0.000 1.079 5 T HN 0.555 8.795 8.240 0.001 0.000 0.516 6 A N 1.000 123.777 122.820 -0.072 0.000 2.316 6 A HA 0.378 4.665 4.320 -0.055 0.000 0.311 6 A C 0.459 178.074 177.584 0.052 0.000 1.339 6 A CA -1.664 50.361 52.037 -0.019 0.000 0.960 6 A CB 0.185 19.206 19.000 0.035 0.000 1.152 6 A HN 0.108 8.230 8.150 -0.046 0.000 0.547 7 E N 6.708 126.952 120.200 0.074 0.000 2.072 7 E HA -0.175 4.065 4.350 -0.183 0.000 0.190 7 E C -0.012 176.394 176.600 -0.323 0.000 0.982 7 E CA 2.656 58.985 56.400 -0.118 0.000 0.803 7 E CB 0.839 30.525 29.700 -0.024 0.000 0.755 7 E HN 0.431 8.782 8.360 0.146 0.096 0.453 8 Y N -4.120 116.294 120.300 0.191 0.000 2.581 8 Y HA 0.096 4.728 4.550 0.138 0.000 0.345 8 Y C -1.078 175.070 175.900 0.413 0.000 1.036 8 Y CA -2.037 56.187 58.100 0.207 0.000 1.042 8 Y CB 3.069 41.541 38.460 0.019 0.000 1.289 8 Y HN -0.711 7.859 8.280 0.484 0.000 0.471 9 D N 1.696 122.367 120.400 0.451 0.000 2.425 9 D HA -0.170 4.660 4.640 0.316 0.000 0.247 9 D C -1.418 175.035 176.300 0.255 0.000 1.147 9 D CA 0.799 54.983 54.000 0.306 0.000 0.879 9 D CB 0.296 41.194 40.800 0.162 0.000 1.179 9 D HN -0.041 8.562 8.370 0.389 0.000 0.456 10 Y N 6.523 126.644 120.300 -0.297 0.000 2.338 10 Y HA 0.197 4.462 4.550 -0.476 0.000 0.333 10 Y C -2.597 172.954 175.900 -0.582 0.000 0.968 10 Y CA -1.095 56.602 58.100 -0.670 0.000 1.123 10 Y CB 3.598 41.324 38.460 -1.224 0.000 1.165 10 Y HN 0.047 8.160 8.280 -0.278 0.000 0.452 11 D N 7.612 127.303 120.400 -1.182 0.000 2.329 11 D HA 0.198 4.501 4.640 -0.561 0.000 0.232 11 D C -1.281 174.413 176.300 -1.010 0.000 1.088 11 D CA -0.678 52.834 54.000 -0.814 0.000 0.835 11 D CB 0.632 41.167 40.800 -0.441 0.000 1.078 11 D HN 0.095 7.765 8.370 -1.167 0.000 0.495 12 A N 3.252 125.743 122.820 -0.548 0.000 2.511 12 A HA -0.177 4.190 4.320 -0.085 -0.099 0.242 12 A C -0.442 177.050 177.584 -0.152 0.000 1.069 12 A CA 0.748 52.663 52.037 -0.203 0.000 0.763 12 A CB 0.712 19.721 19.000 0.016 0.000 1.001 12 A HN -0.025 7.901 8.150 -0.374 0.000 0.498 13 A N 3.251 126.038 122.820 -0.055 0.000 2.470 13 A HA 0.160 4.442 4.320 -0.064 0.000 0.251 13 A C -0.784 176.794 177.584 -0.009 0.000 1.245 13 A CA 0.371 52.384 52.037 -0.039 0.000 0.932 13 A CB 1.168 20.154 19.000 -0.022 0.000 1.037 13 A HN 0.724 9.275 8.150 0.047 -0.373 0.522 14 E N -2.038 118.170 120.200 0.013 0.000 2.408 14 E HA 0.150 4.496 4.350 -0.006 0.000 0.275 14 E C -1.162 175.451 176.600 0.022 0.000 0.935 14 E CA -1.749 54.655 56.400 0.007 0.000 0.775 14 E CB 2.638 32.333 29.700 -0.010 0.000 1.277 14 E HN -0.618 7.776 8.360 0.037 -0.011 0.455 15 D N 0.274 120.683 120.400 0.014 0.000 2.178 15 D HA -0.187 4.467 4.640 0.024 0.000 0.201 15 D C 0.411 176.736 176.300 0.042 0.000 0.980 15 D CA 2.346 56.360 54.000 0.023 0.000 0.842 15 D CB -0.176 40.632 40.800 0.014 0.000 0.948 15 D HN 0.538 8.910 8.370 0.003 0.000 0.472 16 N N -3.142 115.581 118.700 0.039 0.000 2.383 16 N HA 0.010 4.788 4.740 0.064 0.000 0.192 16 N C -1.203 174.370 175.510 0.105 0.000 1.141 16 N CA 0.073 53.157 53.050 0.057 0.000 0.851 16 N CB 0.135 38.640 38.487 0.029 0.000 0.976 16 N HN 0.313 8.691 8.380 0.021 0.015 0.465 17 E N -0.638 119.640 120.200 0.131 0.000 2.191 17 E HA 0.351 5.037 4.350 0.277 -0.170 0.278 17 E C -0.576 176.178 176.600 0.257 0.000 0.972 17 E CA -1.074 55.469 56.400 0.239 0.000 0.804 17 E CB 1.967 31.841 29.700 0.291 0.000 1.110 17 E HN -0.742 7.494 8.360 0.097 0.183 0.394 18 L N 4.850 126.287 121.223 0.357 0.000 2.417 18 L HA 0.045 4.538 4.340 0.254 0.000 0.268 18 L C -0.225 176.813 176.870 0.279 0.000 1.158 18 L CA 0.218 55.266 54.840 0.347 0.000 0.819 18 L CB 1.030 43.385 42.059 0.494 0.000 1.112 18 L HN 0.200 8.695 8.230 0.441 0.000 0.458 19 T N 3.082 117.731 114.554 0.159 0.000 2.797 19 T HA 0.393 4.765 4.350 -0.220 -0.155 0.279 19 T C -0.931 173.833 174.700 0.106 0.000 0.991 19 T CA -0.232 61.852 62.100 -0.026 0.000 0.979 19 T CB 1.257 70.103 68.868 -0.037 0.000 0.943 19 T HN -0.024 8.334 8.240 0.196 0.000 0.444 20 F N 3.260 123.259 119.950 0.082 0.000 2.741 20 F HA 0.488 5.040 4.527 0.043 0.000 0.313 20 F C -3.046 172.797 175.800 0.072 0.000 1.153 20 F CA -2.000 56.039 58.000 0.066 0.000 0.931 20 F CB 2.437 41.472 39.000 0.059 0.000 1.335 20 F HN 0.813 8.823 8.300 -0.485 0.000 0.460 21 V N -6.420 113.720 119.914 0.377 0.000 3.046 21 V HA 0.430 4.690 4.120 0.233 0.000 0.316 21 V C -0.350 175.916 176.094 0.287 0.000 1.104 21 V CA -3.027 59.429 62.300 0.260 0.000 1.006 21 V CB 3.517 35.421 31.823 0.135 0.000 1.058 21 V HN 0.487 9.254 8.190 0.357 -0.363 0.440 22 E N 3.725 124.054 120.200 0.216 0.000 2.568 22 E HA -0.563 4.043 4.350 0.171 -0.153 0.262 22 E C -0.280 176.368 176.600 0.080 0.000 0.961 22 E CA 2.551 59.035 56.400 0.139 0.000 0.945 22 E CB -0.071 29.670 29.700 0.068 0.000 0.924 22 E HN 0.215 8.690 8.360 0.193 0.000 0.467 23 N N 1.080 119.806 118.700 0.042 0.000 2.980 23 N HA -0.374 4.371 4.740 0.008 0.000 0.219 23 N C -0.693 174.818 175.510 0.001 0.000 0.883 23 N CA 2.080 55.140 53.050 0.016 0.000 1.018 23 N CB -0.901 37.592 38.487 0.011 0.000 1.041 23 N HN 0.913 9.188 8.380 0.039 0.128 0.592 24 D N 1.499 121.902 120.400 0.005 0.000 2.399 24 D HA -0.042 4.578 4.640 -0.034 0.000 0.241 24 D C -0.798 175.430 176.300 -0.120 0.000 1.133 24 D CA 1.289 55.264 54.000 -0.042 0.000 0.890 24 D CB 0.662 41.458 40.800 -0.006 0.000 1.201 24 D HN -0.169 8.149 8.370 0.050 0.082 0.432 25 K N -0.095 120.231 120.400 -0.122 0.000 2.156 25 K HA 0.521 4.999 4.320 -0.064 -0.197 0.271 25 K C -0.284 176.203 176.600 -0.188 0.000 0.995 25 K CA -0.514 55.701 56.287 -0.120 0.000 0.890 25 K CB 1.835 34.240 32.500 -0.159 0.000 1.073 25 K HN 0.248 8.433 8.250 -0.109 0.000 0.454 26 I N 3.361 123.806 120.570 -0.209 0.000 2.389 26 I HA 0.519 4.699 4.170 -0.238 -0.152 0.288 26 I C -1.038 175.026 176.117 -0.089 0.000 0.999 26 I CA -1.010 60.121 61.300 -0.282 0.000 1.129 26 I CB 1.882 39.483 38.000 -0.665 0.000 1.288 26 I HN 0.671 8.805 8.210 -0.126 0.000 0.444 27 I N 1.809 122.355 120.570 -0.040 0.000 3.023 27 I HA 0.536 4.797 4.170 0.151 0.000 0.312 27 I C -1.246 174.899 176.117 0.046 0.000 1.056 27 I CA -2.352 58.975 61.300 0.044 0.000 1.033 27 I CB 3.522 41.514 38.000 -0.013 0.000 1.233 27 I HN 1.051 9.114 8.210 -0.067 0.106 0.462 28 N N -2.718 116.020 118.700 0.063 0.000 2.714 28 N HA -0.384 4.378 4.740 0.038 0.000 0.253 28 N C -0.548 174.977 175.510 0.025 0.000 1.024 28 N CA 1.418 54.493 53.050 0.041 0.000 0.726 28 N CB -2.200 36.310 38.487 0.039 0.000 0.908 28 N HN 0.608 9.047 8.380 0.098 0.000 0.542 29 I N 0.065 120.623 120.570 -0.021 0.000 2.556 29 I HA -0.190 4.207 4.170 0.097 -0.169 0.284 29 I C -0.535 175.418 176.117 -0.272 0.000 1.114 29 I CA 1.457 62.705 61.300 -0.087 0.000 1.418 29 I CB 0.129 38.019 38.000 -0.182 0.000 1.394 29 I HN -0.098 8.100 8.210 -0.020 0.000 0.552 30 E N 6.030 126.106 120.200 -0.207 0.000 2.171 30 E HA 0.269 4.533 4.350 -0.143 0.000 0.271 30 E C -0.292 176.141 176.600 -0.279 0.000 0.916 30 E CA -2.067 54.233 56.400 -0.165 0.000 0.774 30 E CB 2.596 32.299 29.700 0.004 0.000 1.128 30 E HN 0.379 8.701 8.360 -0.063 0.000 0.403 31 F N 5.857 125.707 119.950 -0.168 0.000 2.662 31 F HA -0.097 4.213 4.527 -0.363 0.000 0.365 31 F C 0.009 175.905 175.800 0.159 0.000 1.222 31 F CA 0.842 58.774 58.000 -0.112 0.000 1.315 31 F CB -1.932 36.989 39.000 -0.132 0.000 1.711 31 F HN 0.616 8.994 8.300 0.131 0.000 0.651 32 V N 1.995 122.105 119.914 0.327 0.000 2.358 32 V HA -0.360 3.867 4.120 0.178 0.000 0.246 32 V C -0.030 176.207 176.094 0.238 0.000 1.047 32 V CA 2.198 64.637 62.300 0.232 0.000 1.035 32 V CB 0.544 32.459 31.823 0.154 0.000 0.658 32 V HN 0.155 8.444 8.190 0.278 0.068 0.452 33 D N -4.338 116.243 120.400 0.302 0.000 2.570 33 D HA 0.144 4.890 4.640 0.176 0.000 0.244 33 D C -1.299 175.122 176.300 0.201 0.000 1.178 33 D CA -1.608 52.508 54.000 0.194 0.000 0.881 33 D CB 2.670 43.536 40.800 0.109 0.000 1.453 33 D HN -0.685 7.947 8.370 0.437 0.000 0.447 34 D N -0.875 119.606 120.400 0.135 0.000 2.178 34 D HA -0.275 4.535 4.640 0.285 0.000 0.201 34 D C -0.124 176.067 176.300 -0.181 0.000 0.980 34 D CA 2.427 56.487 54.000 0.100 0.000 0.842 34 D CB 0.007 40.853 40.800 0.076 0.000 0.948 34 D HN 0.057 8.495 8.370 0.114 0.000 0.472 35 D N -1.314 118.976 120.400 -0.183 0.000 2.323 35 D HA 0.083 4.488 4.640 -0.393 0.000 0.218 35 D C -1.664 174.286 176.300 -0.583 0.000 0.973 35 D CA 0.831 54.654 54.000 -0.296 0.000 0.890 35 D CB 1.708 42.518 40.800 0.016 0.000 1.011 35 D HN -0.437 8.147 8.370 -0.033 -0.234 0.499 36 W N -1.992 118.991 121.300 -0.529 0.000 2.666 36 W HA 0.410 4.817 4.660 -0.631 -0.125 0.334 36 W C -1.486 174.684 176.519 -0.582 0.000 1.051 36 W CA -0.770 56.245 57.345 -0.551 0.000 1.224 36 W CB 2.933 32.205 29.460 -0.314 0.000 1.405 36 W HN -0.760 7.662 8.180 0.034 -0.222 0.513 37 W N -1.092 119.848 121.300 -0.600 0.000 2.864 37 W HA 0.352 4.816 4.660 -0.327 0.000 0.343 37 W C -1.885 174.159 176.519 -0.791 0.000 1.109 37 W CA -2.173 54.747 57.345 -0.708 0.000 1.192 37 W CB 3.928 32.907 29.460 -0.802 0.000 1.426 37 W HN 1.086 8.692 8.180 -0.958 0.000 0.529 38 L N 1.201 122.411 121.223 -0.021 0.000 2.275 38 L HA 0.452 5.057 4.340 0.178 -0.158 0.288 38 L C -1.679 175.391 176.870 0.332 0.000 1.046 38 L CA -1.865 53.060 54.840 0.142 0.000 0.805 38 L CB 1.898 44.029 42.059 0.119 0.000 1.193 38 L HN -0.125 8.143 8.230 0.064 0.000 0.426 39 G N 4.525 113.634 108.800 0.516 0.000 3.021 39 G HA2 0.678 4.941 3.960 0.250 0.000 0.290 39 G HA3 0.678 4.901 3.960 0.438 0.000 0.290 39 G C -3.110 171.915 174.900 0.209 0.000 1.291 39 G CA -0.284 45.040 45.100 0.372 0.000 0.834 39 G HN 0.372 8.986 8.290 0.539 0.000 0.564 40 E N -0.930 119.330 120.200 0.100 0.000 2.308 40 E HA 0.887 5.495 4.350 0.091 -0.204 0.275 40 E C -1.296 175.303 176.600 -0.001 0.000 0.890 40 E CA -2.131 54.305 56.400 0.061 0.000 0.754 40 E CB 4.462 34.190 29.700 0.047 0.000 1.207 40 E HN -0.115 8.282 8.360 0.062 0.000 0.426 41 L N 5.876 127.105 121.223 0.010 0.000 2.367 41 L HA 0.069 4.495 4.340 -0.080 -0.134 0.275 41 L C 0.811 177.656 176.870 -0.042 0.000 1.129 41 L CA 0.443 55.267 54.840 -0.026 0.000 0.839 41 L CB -0.002 42.071 42.059 0.022 0.000 1.133 41 L HN 0.797 9.055 8.230 0.047 0.000 0.453 42 E N 6.349 126.500 120.200 -0.081 0.000 2.118 42 E HA -0.403 3.891 4.350 -0.095 0.000 0.195 42 E C 0.962 177.522 176.600 -0.066 0.000 0.992 42 E CA 2.967 59.309 56.400 -0.096 0.000 0.804 42 E CB -0.009 29.600 29.700 -0.152 0.000 0.741 42 E HN 0.185 8.482 8.360 -0.105 0.000 0.458 43 K N -4.785 115.587 120.400 -0.046 0.000 2.288 43 K HA -0.112 4.184 4.320 -0.042 0.000 0.201 43 K C 0.439 177.031 176.600 -0.014 0.000 1.048 43 K CA 1.542 57.811 56.287 -0.029 0.000 0.956 43 K CB 0.087 32.578 32.500 -0.014 0.000 0.746 43 K HN 0.068 8.283 8.250 -0.047 0.007 0.461 44 D N -3.915 116.483 120.400 -0.003 0.000 2.480 44 D HA 0.067 4.707 4.640 0.000 0.000 0.276 44 D C 0.765 177.071 176.300 0.010 0.000 1.294 44 D CA -0.146 53.858 54.000 0.006 0.000 0.829 44 D CB 1.312 42.123 40.800 0.019 0.000 1.242 44 D HN -0.790 7.551 8.370 -0.003 0.027 0.513 45 G N 0.453 109.257 108.800 0.008 0.000 2.184 45 G HA2 -0.414 3.706 3.960 0.008 0.000 0.264 45 G HA3 -0.414 3.552 3.960 0.011 0.000 0.264 45 G C 0.213 175.132 174.900 0.032 0.000 0.975 45 G CA 0.211 45.319 45.100 0.014 0.000 0.642 45 G HN -0.058 8.231 8.290 -0.001 0.000 0.536 46 S N -0.421 115.305 115.700 0.044 0.000 2.585 46 S HA -0.056 4.448 4.470 0.056 0.000 0.273 46 S C -1.078 173.572 174.600 0.084 0.000 1.339 46 S CA 0.952 59.191 58.200 0.064 0.000 1.028 46 S CB 1.340 64.585 63.200 0.075 0.000 0.906 46 S HN -0.144 8.483 8.310 0.040 -0.292 0.528 47 K N 0.671 121.129 120.400 0.097 0.000 2.426 47 K HA 0.761 5.329 4.320 0.137 -0.166 0.251 47 K C -0.616 176.074 176.600 0.150 0.000 0.941 47 K CA -1.248 55.112 56.287 0.122 0.000 0.808 47 K CB 4.020 36.578 32.500 0.096 0.000 1.265 47 K HN 0.037 8.339 8.250 0.086 0.000 0.432 48 G N -1.424 107.499 108.800 0.204 0.000 2.313 48 G HA2 0.196 4.264 3.960 0.164 0.000 0.296 48 G HA3 0.196 4.324 3.960 0.214 -0.040 0.296 48 G C -2.644 172.440 174.900 0.307 0.000 1.356 48 G CA 0.284 45.514 45.100 0.218 0.000 0.833 48 G HN 0.184 8.613 8.290 0.232 0.000 0.552 49 L N 0.091 121.471 121.223 0.262 0.000 2.416 49 L HA 0.265 4.871 4.340 0.203 -0.144 0.272 49 L C -0.552 176.603 176.870 0.474 0.000 1.161 49 L CA 0.741 55.751 54.840 0.283 0.000 0.845 49 L CB 0.612 42.778 42.059 0.178 0.000 1.119 49 L HN 0.441 8.693 8.230 0.200 0.098 0.464 50 F N -1.224 118.937 119.950 0.352 0.000 2.588 50 F HA 0.648 5.178 4.527 0.004 0.000 0.310 50 F C -3.325 172.275 175.800 -0.333 0.000 1.082 50 F CA -3.325 54.736 58.000 0.101 0.000 0.929 50 F CB 1.486 40.645 39.000 0.265 0.000 1.254 50 F HN 0.970 9.216 8.300 -0.090 0.000 0.455 51 P HA 0.336 3.352 4.420 -2.341 0.000 0.286 51 P C -0.079 176.878 177.300 -0.571 0.000 1.269 51 P CA -0.829 61.283 63.100 -1.646 0.000 0.787 51 P CB 1.015 31.539 31.700 -1.960 0.000 0.920 52 S N 5.479 120.753 115.700 -0.710 0.000 2.382 52 S HA -0.309 4.102 4.470 -0.099 0.000 0.228 52 S C 1.634 176.138 174.600 -0.160 0.000 1.027 52 S CA 3.779 61.698 58.200 -0.469 0.000 0.991 52 S CB -0.323 62.179 63.200 -1.163 0.000 0.823 52 S HN 1.036 8.623 8.310 -1.024 0.109 0.469 53 N N -0.168 118.415 118.700 -0.194 0.000 2.585 53 N HA -0.210 4.484 4.740 -0.076 0.000 0.188 53 N C 0.346 175.856 175.510 0.000 0.000 1.102 53 N CA 1.771 54.764 53.050 -0.095 0.000 0.920 53 N CB -1.280 37.109 38.487 -0.165 0.000 0.963 53 N HN 0.213 8.392 8.380 -0.336 0.000 0.447 54 Y N -2.842 117.466 120.300 0.013 0.000 2.466 54 Y HA 0.003 4.751 4.550 0.329 0.000 0.272 54 Y C -1.246 174.804 175.900 0.249 0.000 1.169 54 Y CA 1.114 59.348 58.100 0.223 0.000 1.285 54 Y CB 0.552 39.172 38.460 0.267 0.000 1.078 54 Y HN -0.728 7.651 8.280 0.285 0.073 0.523 55 V N -6.304 113.769 119.914 0.266 0.000 3.078 55 V HA 0.762 5.135 4.120 0.106 -0.190 0.311 55 V C -1.487 174.685 176.094 0.130 0.000 1.138 55 V CA -3.080 59.307 62.300 0.144 0.000 1.007 55 V CB 3.701 35.547 31.823 0.038 0.000 1.045 55 V HN -0.464 7.709 8.190 0.237 0.159 0.432 56 S N 0.628 116.368 115.700 0.067 0.000 2.561 56 S HA 0.301 4.824 4.470 0.088 0.000 0.303 56 S C -0.393 174.197 174.600 -0.017 0.000 1.110 56 S CA -2.201 56.026 58.200 0.046 0.000 1.034 56 S CB 1.510 64.719 63.200 0.014 0.000 1.010 56 S HN -0.077 8.251 8.310 0.029 0.000 0.482 57 L N 6.510 127.715 121.223 -0.030 0.000 2.514 57 L HA -0.225 4.121 4.340 -0.187 -0.119 0.280 57 L C 1.181 177.851 176.870 -0.333 0.000 1.223 57 L CA 1.541 56.276 54.840 -0.174 0.000 0.864 57 L CB -0.314 41.655 42.059 -0.151 0.000 1.118 57 L HN 0.580 8.832 8.230 0.036 0.000 0.494 58 G N 2.801 111.174 108.800 -0.713 0.000 2.645 58 G HA2 -0.479 2.142 3.960 -2.232 0.000 0.239 58 G HA3 -0.479 3.066 3.960 -0.692 0.000 0.239 58 G C -1.698 172.881 174.900 -0.536 0.000 1.331 58 G CA -0.358 44.101 45.100 -1.068 0.000 0.890 58 G HN 0.575 8.265 8.290 -0.812 0.113 0.572 59 N N 0.000 118.568 118.700 -0.219 0.000 0.000 59 N HA 0.000 4.883 4.740 0.239 0.000 0.000 59 N CA 0.000 53.111 53.050 0.102 0.000 0.000 59 N CB 0.000 38.613 38.487 0.210 0.000 0.000 59 N HN 0.000 8.217 8.380 -0.271 0.000 0.000