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 2jma_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDETGKELVL ALYDYQEKSP AEVTMKKGDI LTLLNSTNKD WWKVEVNDRQ DATA SEQUENCE GFVPAAYVKK LD 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 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 D N 0.908 121.306 120.400 -0.003 0.000 2.863 2 D HA 0.217 4.856 4.640 -0.002 0.000 0.323 2 D C 0.478 176.775 176.300 -0.005 0.000 1.286 2 D CA 0.247 54.245 54.000 -0.003 0.000 0.921 2 D CB 0.382 41.179 40.800 -0.004 0.000 1.024 2 D HN -0.194 8.174 8.370 -0.004 0.000 0.505 3 E N -0.419 119.779 120.200 -0.004 0.000 2.401 3 E HA -0.276 4.069 4.350 -0.009 0.000 0.199 3 E C 0.330 176.925 176.600 -0.008 0.000 1.023 3 E CA 1.954 58.350 56.400 -0.007 0.000 0.859 3 E CB -0.457 29.241 29.700 -0.004 0.000 0.780 3 E HN 0.316 8.616 8.360 -0.002 0.059 0.523 4 T N -2.379 112.172 114.554 -0.005 0.000 3.206 4 T HA 0.156 4.502 4.350 -0.006 0.000 0.253 4 T C 0.389 175.084 174.700 -0.008 0.000 1.042 4 T CA -0.587 61.510 62.100 -0.005 0.000 0.931 4 T CB -0.543 68.325 68.868 0.001 0.000 1.029 4 T HN -0.335 7.835 8.240 -0.003 0.069 0.564 5 G N 1.535 110.329 108.800 -0.010 0.000 3.943 5 G HA2 0.257 4.211 3.960 -0.010 0.000 0.275 5 G HA3 0.257 4.211 3.960 -0.010 0.000 0.275 5 G C -1.149 173.740 174.900 -0.017 0.000 1.234 5 G CA -0.489 44.604 45.100 -0.012 0.000 1.522 5 G HN -0.358 7.730 8.290 -0.010 0.195 0.636 6 K N -0.639 119.749 120.400 -0.021 0.000 2.175 6 K HA 0.182 4.484 4.320 -0.030 0.000 0.257 6 K C -1.533 175.047 176.600 -0.033 0.000 1.026 6 K CA -1.952 54.316 56.287 -0.030 0.000 0.866 6 K CB 2.198 34.675 32.500 -0.038 0.000 1.474 6 K HN -0.729 7.439 8.250 -0.018 0.071 0.442 7 E N 1.919 122.090 120.200 -0.048 0.000 2.498 7 E HA -0.173 4.153 4.350 -0.041 0.000 0.252 7 E C -0.962 175.615 176.600 -0.039 0.000 1.025 7 E CA 0.641 57.009 56.400 -0.052 0.000 0.938 7 E CB 0.249 29.896 29.700 -0.087 0.000 0.947 7 E HN 0.208 8.534 8.360 -0.056 0.000 0.478 8 L N 4.757 125.969 121.223 -0.019 0.000 2.360 8 L HA 0.727 5.213 4.340 0.000 -0.146 0.271 8 L C -0.447 176.436 176.870 0.021 0.000 1.057 8 L CA -1.231 53.609 54.840 0.000 0.000 0.803 8 L CB 1.843 43.904 42.059 0.003 0.000 1.207 8 L HN 0.150 8.370 8.230 -0.018 0.000 0.445 9 V N -4.428 115.512 119.914 0.043 0.000 3.102 9 V HA 0.960 5.264 4.120 0.077 -0.138 0.312 9 V C -2.249 173.876 176.094 0.052 0.000 1.135 9 V CA -3.318 59.029 62.300 0.077 0.000 1.022 9 V CB 3.476 35.393 31.823 0.156 0.000 1.056 9 V HN 1.006 9.113 8.190 0.036 0.105 0.436 10 L N 1.307 122.552 121.223 0.037 0.000 2.317 10 L HA 0.549 5.015 4.340 0.007 -0.121 0.281 10 L C -1.810 175.048 176.870 -0.019 0.000 1.024 10 L CA -2.008 52.833 54.840 0.001 0.000 0.810 10 L CB 3.892 45.937 42.059 -0.024 0.000 1.240 10 L HN 0.604 8.753 8.230 0.049 0.110 0.427 11 A N 5.588 128.398 122.820 -0.018 0.000 2.376 11 A HA 0.390 4.853 4.320 -0.006 -0.146 0.298 11 A C -0.429 177.069 177.584 -0.143 0.000 1.271 11 A CA -1.207 50.815 52.037 -0.025 0.000 0.926 11 A CB 0.112 19.138 19.000 0.044 0.000 1.141 11 A HN 0.603 8.750 8.150 -0.004 0.000 0.539 12 L N 4.703 125.725 121.223 -0.334 0.000 2.109 12 L HA -0.176 3.864 4.340 -0.500 0.000 0.207 12 L C -0.449 175.903 176.870 -0.863 0.000 1.086 12 L CA 2.827 57.220 54.840 -0.746 0.000 0.760 12 L CB 0.356 41.655 42.059 -1.267 0.000 0.910 12 L HN 0.241 8.204 8.230 -0.278 0.100 0.437 13 Y N -6.917 113.338 120.300 -0.075 0.000 2.669 13 Y HA 0.161 4.685 4.550 -0.044 0.000 0.335 13 Y C -1.661 174.334 175.900 0.157 0.000 1.116 13 Y CA -2.510 55.557 58.100 -0.054 0.000 1.081 13 Y CB 2.404 40.661 38.460 -0.338 0.000 1.297 13 Y HN -0.921 7.204 8.280 -0.260 0.000 0.484 14 D N 0.306 120.913 120.400 0.345 0.000 2.304 14 D HA -0.100 4.835 4.640 0.266 -0.135 0.250 14 D C -1.515 175.059 176.300 0.458 0.000 1.107 14 D CA 0.264 54.449 54.000 0.309 0.000 0.885 14 D CB 1.146 42.060 40.800 0.190 0.000 1.192 14 D HN -0.069 8.485 8.370 0.306 0.000 0.436 15 Y N 6.579 127.009 120.300 0.216 0.000 2.524 15 Y HA 0.201 4.831 4.550 0.133 0.000 0.347 15 Y C -2.318 173.632 175.900 0.084 0.000 1.005 15 Y CA -0.829 57.349 58.100 0.131 0.000 1.025 15 Y CB 3.870 42.354 38.460 0.040 0.000 1.275 15 Y HN 0.666 9.147 8.280 0.334 0.000 0.460 16 Q N 5.066 124.416 119.800 -0.750 0.000 2.331 16 Q HA 0.127 4.292 4.340 -0.291 0.000 0.267 16 Q C -0.941 174.569 176.000 -0.817 0.000 1.006 16 Q CA -2.353 53.126 55.803 -0.541 0.000 0.818 16 Q CB 2.358 30.929 28.738 -0.279 0.000 1.276 16 Q HN 0.247 7.919 8.270 -0.997 0.000 0.450 17 E N 4.991 124.966 120.200 -0.374 0.000 2.415 17 E HA -0.212 4.083 4.350 -0.092 0.000 0.263 17 E C -1.016 175.507 176.600 -0.129 0.000 0.995 17 E CA 0.553 56.856 56.400 -0.160 0.000 0.915 17 E CB 0.242 29.941 29.700 -0.002 0.000 0.951 17 E HN 0.187 8.419 8.360 -0.214 0.000 0.449 18 K N 4.232 124.605 120.400 -0.045 0.000 2.287 18 K HA -0.024 4.264 4.320 -0.053 0.000 0.199 18 K C -0.381 176.203 176.600 -0.026 0.000 1.061 18 K CA 0.959 57.229 56.287 -0.028 0.000 0.976 18 K CB 0.947 33.462 32.500 0.025 0.000 0.898 18 K HN 0.705 9.285 8.250 0.047 -0.302 0.492 19 S N -2.069 113.614 115.700 -0.028 0.000 2.689 19 S HA 0.487 4.930 4.470 -0.044 0.000 0.306 19 S C -1.565 173.022 174.600 -0.021 0.000 1.104 19 S CA -2.731 55.440 58.200 -0.048 0.000 0.973 19 S CB 1.307 64.442 63.200 -0.108 0.000 1.121 19 S HN -0.771 7.781 8.310 -0.006 -0.246 0.523 20 P HA -0.072 4.354 4.420 0.009 0.000 0.226 20 P C -1.158 176.157 177.300 0.024 0.000 1.146 20 P CA 1.740 64.840 63.100 0.000 0.000 0.773 20 P CB -0.216 31.478 31.700 -0.010 0.000 0.772 21 A N -4.711 118.114 122.820 0.008 0.000 2.460 21 A HA 0.135 4.526 4.320 0.119 0.000 0.258 21 A C -1.617 176.074 177.584 0.179 0.000 1.300 21 A CA -0.799 51.278 52.037 0.067 0.000 0.913 21 A CB 0.957 19.915 19.000 -0.070 0.000 1.031 21 A HN -0.402 7.644 8.150 -0.036 0.082 0.512 22 E N -1.831 118.453 120.200 0.140 0.000 2.277 22 E HA 0.591 5.381 4.350 0.343 -0.235 0.266 22 E C -1.043 175.676 176.600 0.199 0.000 0.901 22 E CA -1.459 55.079 56.400 0.229 0.000 0.782 22 E CB 4.403 34.227 29.700 0.207 0.000 1.228 22 E HN -0.453 7.778 8.360 0.083 0.179 0.424 23 V N -2.306 117.762 119.914 0.257 0.000 2.914 23 V HA 0.388 4.583 4.120 0.125 0.000 0.314 23 V C -1.028 175.194 176.094 0.213 0.000 1.084 23 V CA -2.556 59.854 62.300 0.183 0.000 0.963 23 V CB 2.240 34.152 31.823 0.149 0.000 1.025 23 V HN 0.297 8.703 8.190 0.360 0.000 0.432 24 T N 5.714 120.341 114.554 0.123 0.000 2.817 24 T HA 0.056 4.573 4.350 0.098 -0.108 0.293 24 T C -0.893 173.894 174.700 0.145 0.000 0.964 24 T CA 0.639 62.800 62.100 0.102 0.000 1.085 24 T CB 0.661 69.546 68.868 0.027 0.000 0.921 24 T HN -0.305 8.104 8.240 0.090 -0.115 0.502 25 M N 4.137 123.858 119.600 0.201 0.000 2.644 25 M HA 0.537 5.097 4.480 0.133 0.000 0.304 25 M C -2.686 173.715 176.300 0.168 0.000 1.215 25 M CA -1.030 54.378 55.300 0.180 0.000 0.871 25 M CB 3.420 36.145 32.600 0.208 0.000 1.740 25 M HN 0.258 8.699 8.290 0.251 0.000 0.464 26 K N -0.265 120.209 120.400 0.124 0.000 2.371 26 K HA 0.389 4.787 4.320 0.131 0.000 0.251 26 K C -0.825 175.825 176.600 0.083 0.000 0.934 26 K CA -1.923 54.428 56.287 0.105 0.000 0.798 26 K CB 3.396 35.940 32.500 0.072 0.000 1.204 26 K HN 0.302 8.615 8.250 0.105 0.000 0.427 27 K N 3.885 124.332 120.400 0.078 0.000 2.491 27 K HA -0.447 4.080 4.320 0.003 -0.205 0.279 27 K C 1.331 177.937 176.600 0.011 0.000 1.026 27 K CA 1.034 57.338 56.287 0.028 0.000 1.070 27 K CB -0.770 31.747 32.500 0.027 0.000 0.887 27 K HN 0.483 8.794 8.250 0.101 0.000 0.481 28 G N 6.506 115.300 108.800 -0.011 0.000 2.179 28 G HA2 -0.436 3.512 3.960 -0.020 0.000 0.220 28 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.220 28 G C -1.158 173.745 174.900 0.005 0.000 0.990 28 G CA -0.377 44.718 45.100 -0.008 0.000 0.646 28 G HN 0.520 8.792 8.290 -0.030 0.000 0.517 29 D N 1.066 121.476 120.400 0.016 0.000 2.193 29 D HA 0.209 4.862 4.640 0.021 0.000 0.249 29 D C -1.441 174.873 176.300 0.023 0.000 1.034 29 D CA -0.337 53.678 54.000 0.025 0.000 0.902 29 D CB 2.464 43.290 40.800 0.042 0.000 1.182 29 D HN -0.353 7.976 8.370 0.019 0.052 0.436 30 I N 2.968 123.551 120.570 0.022 0.000 2.297 30 I HA 0.262 4.590 4.170 0.021 -0.146 0.291 30 I C -0.546 175.589 176.117 0.029 0.000 1.033 30 I CA -1.245 60.068 61.300 0.021 0.000 1.253 30 I CB 0.221 38.229 38.000 0.013 0.000 1.396 30 I HN 0.341 8.564 8.210 0.021 0.000 0.476 31 L N 7.704 128.951 121.223 0.039 0.000 2.360 31 L HA 0.334 4.699 4.340 0.042 0.000 0.271 31 L C -0.468 176.421 176.870 0.032 0.000 1.057 31 L CA -1.648 53.220 54.840 0.045 0.000 0.803 31 L CB 2.250 44.352 42.059 0.071 0.000 1.207 31 L HN 0.739 8.897 8.230 0.041 0.096 0.445 32 T N 3.651 118.216 114.554 0.018 0.000 2.767 32 T HA 0.260 4.716 4.350 -0.005 -0.108 0.284 32 T C -0.927 173.760 174.700 -0.022 0.000 0.973 32 T CA 0.083 62.181 62.100 -0.004 0.000 0.996 32 T CB 1.000 69.862 68.868 -0.011 0.000 0.927 32 T HN 0.074 8.327 8.240 0.021 0.000 0.456 33 L N 6.742 127.937 121.223 -0.046 0.000 2.331 33 L HA -0.170 4.122 4.340 -0.080 0.000 0.278 33 L C -1.278 175.519 176.870 -0.122 0.000 1.106 33 L CA 0.699 55.479 54.840 -0.100 0.000 0.824 33 L CB 0.388 42.344 42.059 -0.171 0.000 1.142 33 L HN 0.976 9.068 8.230 -0.043 0.112 0.443 34 L N 3.539 124.673 121.223 -0.148 0.000 2.547 34 L HA 0.228 4.503 4.340 -0.110 0.000 0.218 34 L C -0.166 176.606 176.870 -0.163 0.000 1.048 34 L CA 0.623 55.380 54.840 -0.140 0.000 0.859 34 L CB 1.019 42.995 42.059 -0.139 0.000 1.128 34 L HN 0.849 8.885 8.230 -0.163 0.096 0.483 35 N N -1.876 116.694 118.700 -0.217 0.000 2.578 35 N HA 0.167 4.803 4.740 -0.174 0.000 0.282 35 N C -1.831 173.518 175.510 -0.267 0.000 1.119 35 N CA 0.330 53.264 53.050 -0.194 0.000 0.948 35 N CB 2.302 40.720 38.487 -0.116 0.000 1.546 35 N HN -0.538 7.695 8.380 -0.245 0.000 0.525 36 S N 5.623 121.097 115.700 -0.376 0.000 2.711 36 S HA 0.333 4.360 4.470 -0.737 0.000 0.247 36 S C 0.417 174.896 174.600 -0.202 0.000 1.079 36 S CA 0.236 58.029 58.200 -0.678 0.000 1.050 36 S CB 0.511 62.897 63.200 -1.357 0.000 0.885 36 S HN 0.412 8.539 8.310 -0.304 0.000 0.498 37 T N 3.451 117.990 114.554 -0.025 0.000 3.072 37 T HA -0.251 4.117 4.350 0.029 0.000 0.266 37 T C -0.119 174.680 174.700 0.165 0.000 1.127 37 T CA 2.802 64.939 62.100 0.061 0.000 1.107 37 T CB -0.046 68.858 68.868 0.059 0.000 0.910 37 T HN 0.223 8.770 8.240 -0.027 -0.324 0.513 38 N N 1.294 120.162 118.700 0.280 0.000 2.487 38 N HA -0.015 4.880 4.740 0.258 0.000 0.292 38 N C -0.033 175.742 175.510 0.442 0.000 1.108 38 N CA -0.696 52.565 53.050 0.352 0.000 0.956 38 N CB 1.865 40.619 38.487 0.444 0.000 1.176 38 N HN -0.227 8.261 8.380 0.287 0.064 0.484 39 K N 2.578 123.151 120.400 0.288 0.000 2.262 39 K HA -0.018 4.488 4.320 0.310 0.000 0.200 39 K C 0.234 176.843 176.600 0.015 0.000 1.049 39 K CA 1.910 58.317 56.287 0.200 0.000 0.979 39 K CB 0.454 33.026 32.500 0.121 0.000 0.773 39 K HN 0.388 8.778 8.250 0.232 0.000 0.474 40 D N -2.191 118.227 120.400 0.029 0.000 2.338 40 D HA 0.103 4.560 4.640 -0.305 0.000 0.208 40 D C -1.359 174.676 176.300 -0.442 0.000 0.997 40 D CA 2.242 56.108 54.000 -0.222 0.000 0.880 40 D CB 1.653 42.366 40.800 -0.146 0.000 0.980 40 D HN -0.023 8.807 8.370 0.168 -0.360 0.509 41 W N -1.827 119.520 121.300 0.078 0.000 2.739 41 W HA 0.338 5.178 4.660 0.043 -0.154 0.331 41 W C -0.936 175.869 176.519 0.478 0.000 1.049 41 W CA -0.838 56.620 57.345 0.189 0.000 1.234 41 W CB 3.168 32.778 29.460 0.251 0.000 1.404 41 W HN -0.782 7.852 8.180 0.378 -0.227 0.477 42 W N 3.025 124.504 121.300 0.299 0.000 2.656 42 W HA 0.386 5.212 4.660 0.107 -0.102 0.327 42 W C -0.881 175.574 176.519 -0.106 0.000 1.041 42 W CA -3.042 54.361 57.345 0.096 0.000 1.229 42 W CB 3.049 32.524 29.460 0.024 0.000 1.397 42 W HN 1.190 9.550 8.180 0.476 0.106 0.479 43 K N 4.657 124.890 120.400 -0.279 0.000 2.312 43 K HA 0.228 4.114 4.320 -0.973 -0.149 0.287 43 K C -1.271 175.162 176.600 -0.279 0.000 1.062 43 K CA 0.243 56.081 56.287 -0.748 0.000 0.934 43 K CB 0.723 32.566 32.500 -1.095 0.000 1.027 43 K HN 0.888 9.024 8.250 -0.191 0.000 0.478 44 V N 0.846 120.666 119.914 -0.157 0.000 3.141 44 V HA 1.088 5.324 4.120 -0.067 -0.157 0.312 44 V C -2.297 173.778 176.094 -0.032 0.000 1.157 44 V CA -3.561 58.709 62.300 -0.049 0.000 1.041 44 V CB 4.540 36.388 31.823 0.042 0.000 1.071 44 V HN 1.070 9.060 8.190 -0.165 0.101 0.441 45 E N 0.790 120.984 120.200 -0.010 0.000 2.185 45 E HA 0.783 5.340 4.350 0.007 -0.203 0.261 45 E C -0.786 175.826 176.600 0.021 0.000 0.879 45 E CA -2.029 54.372 56.400 0.002 0.000 0.756 45 E CB 2.839 32.532 29.700 -0.011 0.000 1.152 45 E HN 0.403 8.649 8.360 -0.008 0.109 0.416 46 V N 5.785 125.719 119.914 0.033 0.000 2.334 46 V HA 0.467 4.609 4.120 0.035 0.000 0.281 46 V C -0.337 175.776 176.094 0.030 0.000 1.016 46 V CA -1.270 61.053 62.300 0.039 0.000 0.832 46 V CB 0.046 31.902 31.823 0.055 0.000 0.999 46 V HN 0.731 8.843 8.190 0.036 0.099 0.439 47 N N 6.868 125.582 118.700 0.023 0.000 2.308 47 N HA -0.437 4.312 4.740 0.016 0.000 0.217 47 N C -0.969 174.550 175.510 0.015 0.000 0.387 47 N CA 2.939 56.000 53.050 0.019 0.000 4.100 47 N CB -1.500 36.999 38.487 0.021 0.000 0.810 47 N HN 0.805 9.199 8.380 0.022 0.000 0.245 48 D N -1.157 119.254 120.400 0.018 0.000 2.411 48 D HA 0.074 4.721 4.640 0.012 0.000 0.374 48 D C -1.121 175.190 176.300 0.019 0.000 1.187 48 D CA 0.339 54.348 54.000 0.016 0.000 0.928 48 D CB 2.376 43.185 40.800 0.014 0.000 1.402 48 D HN 0.248 8.540 8.370 0.023 0.091 0.478 49 R N 0.758 121.273 120.500 0.026 0.000 2.265 49 R HA 0.302 4.660 4.340 0.030 0.000 0.319 49 R C -1.192 175.129 176.300 0.034 0.000 1.006 49 R CA -1.515 54.605 56.100 0.033 0.000 0.880 49 R CB 0.216 30.541 30.300 0.042 0.000 1.077 49 R HN 0.227 8.402 8.270 0.028 0.112 0.454 50 Q N 3.378 123.198 119.800 0.034 0.000 2.293 50 Q HA 0.718 5.235 4.340 0.011 -0.171 0.261 50 Q C -0.421 175.611 176.000 0.054 0.000 0.960 50 Q CA -0.987 54.831 55.803 0.024 0.000 0.882 50 Q CB 3.289 32.033 28.738 0.010 0.000 1.275 50 Q HN 0.516 8.807 8.270 0.035 0.000 0.445 51 G N 0.689 109.515 108.800 0.043 0.000 2.340 51 G HA2 0.358 4.445 3.960 0.212 0.000 0.299 51 G HA3 0.358 4.434 3.960 0.195 0.000 0.299 51 G C -3.260 171.696 174.900 0.093 0.000 1.291 51 G CA 0.555 45.742 45.100 0.145 0.000 0.841 51 G HN 0.614 8.899 8.290 -0.009 0.000 0.500 52 F N -1.314 118.718 119.950 0.136 0.000 2.397 52 F HA 0.732 5.564 4.527 0.225 -0.170 0.331 52 F C -0.045 175.947 175.800 0.320 0.000 1.090 52 F CA -0.537 57.593 58.000 0.216 0.000 1.065 52 F CB 3.366 42.456 39.000 0.150 0.000 1.184 52 F HN 0.241 8.777 8.300 0.604 0.126 0.499 53 V N -5.771 114.424 119.914 0.468 0.000 3.159 53 V HA 0.680 4.841 4.120 0.068 0.000 0.308 53 V C -2.598 173.444 176.094 -0.086 0.000 1.190 53 V CA -4.324 58.057 62.300 0.135 0.000 1.037 53 V CB 2.742 34.589 31.823 0.040 0.000 1.060 53 V HN 0.867 9.323 8.190 0.444 0.000 0.437 54 P HA 0.120 3.967 4.420 -1.225 -0.161 0.267 54 P C 0.013 177.012 177.300 -0.500 0.000 1.209 54 P CA 0.099 62.657 63.100 -0.902 0.000 0.763 54 P CB -0.379 30.620 31.700 -1.169 0.000 0.816 55 A N 6.487 128.935 122.820 -0.619 0.000 2.067 55 A HA -0.242 3.467 4.320 -1.020 0.000 0.219 55 A C 1.059 178.266 177.584 -0.629 0.000 1.158 55 A CA 2.690 54.156 52.037 -0.951 0.000 0.661 55 A CB -0.398 17.741 19.000 -1.433 0.000 0.801 55 A HN 0.743 8.369 8.150 -0.673 0.121 0.452 56 A N -4.438 118.180 122.820 -0.336 0.000 2.235 56 A HA -0.113 4.094 4.320 -0.188 0.000 0.208 56 A C -0.069 177.587 177.584 0.120 0.000 1.172 56 A CA 1.458 53.427 52.037 -0.114 0.000 0.786 56 A CB -0.444 18.516 19.000 -0.066 0.000 0.804 56 A HN 0.260 8.148 8.150 -0.377 0.036 0.479 57 Y N -5.162 115.047 120.300 -0.153 0.000 2.467 57 Y HA 0.208 4.934 4.550 0.293 0.000 0.250 57 Y C -1.750 174.069 175.900 -0.136 0.000 1.155 57 Y CA -0.885 57.219 58.100 0.007 0.000 1.249 57 Y CB 1.514 39.962 38.460 -0.020 0.000 1.146 57 Y HN -0.409 7.674 8.280 0.032 0.216 0.524 58 V N -1.627 118.253 119.914 -0.056 0.000 2.925 58 V HA 0.731 5.062 4.120 -0.033 -0.230 0.311 58 V C -1.626 174.434 176.094 -0.057 0.000 1.104 58 V CA -2.747 59.531 62.300 -0.036 0.000 0.954 58 V CB 4.570 36.440 31.823 0.077 0.000 1.022 58 V HN -0.823 7.120 8.190 -0.134 0.167 0.427 59 K N 4.820 125.232 120.400 0.019 0.000 2.427 59 K HA 0.314 4.668 4.320 0.058 0.000 0.252 59 K C -1.122 175.554 176.600 0.126 0.000 0.931 59 K CA -2.192 54.126 56.287 0.051 0.000 0.793 59 K CB 3.343 35.830 32.500 -0.022 0.000 1.211 59 K HN 0.590 8.853 8.250 0.022 0.000 0.426 60 K N 6.219 126.726 120.400 0.178 0.000 2.453 60 K HA -0.222 4.180 4.320 0.136 0.000 0.280 60 K C 0.110 176.747 176.600 0.062 0.000 1.045 60 K CA 1.063 57.428 56.287 0.130 0.000 1.059 60 K CB -0.950 31.619 32.500 0.115 0.000 0.901 60 K HN 0.619 8.992 8.250 0.204 0.000 0.475 61 L N 4.282 125.530 121.223 0.042 0.000 2.446 61 L HA -0.073 4.278 4.340 0.017 0.000 0.219 61 L C 0.083 176.960 176.870 0.012 0.000 1.116 61 L CA 0.559 55.411 54.840 0.020 0.000 0.844 61 L CB 0.654 42.722 42.059 0.014 0.000 0.970 61 L HN 0.373 8.630 8.230 0.045 0.000 0.457 62 D N 0.000 120.407 120.400 0.011 0.000 0.000 62 D HA 0.000 4.641 4.640 0.002 0.000 0.000 62 D CA 0.000 54.002 54.000 0.003 0.000 0.000 62 D CB 0.000 40.796 40.800 -0.007 0.000 0.000 62 D HN 0.000 8.334 8.370 0.016 0.046 0.000