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 2a36_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAIAKHDFS ATADDELSFR KTQILKILNM EDDSNWYRAE LDGKEGLIPS DATA SEQUENCE NYIEMKNHD 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 4.471 4.480 -0.016 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 0.137 120.333 120.200 -0.007 0.000 2.340 2 E HA 0.414 4.762 4.350 -0.003 0.000 0.273 2 E C -1.498 175.103 176.600 0.002 0.000 0.891 2 E CA -0.709 55.690 56.400 -0.002 0.000 0.757 2 E CB 3.565 33.264 29.700 -0.001 0.000 1.231 2 E HN 0.197 8.553 8.360 -0.006 0.000 0.439 3 A N 2.289 125.108 122.820 -0.002 0.000 2.515 3 A HA 0.471 4.791 4.320 -0.000 0.000 0.298 3 A C -2.981 174.579 177.584 -0.041 0.000 1.059 3 A CA -0.985 51.048 52.037 -0.007 0.000 0.698 3 A CB 3.900 22.912 19.000 0.020 0.000 1.289 3 A HN 0.370 8.515 8.150 -0.008 0.000 0.404 4 I N 0.342 120.883 120.570 -0.049 0.000 2.676 4 I HA 0.483 4.601 4.170 -0.087 0.000 0.309 4 I C -2.522 173.514 176.117 -0.135 0.000 0.990 4 I CA -2.490 58.763 61.300 -0.078 0.000 1.168 4 I CB 4.667 42.641 38.000 -0.044 0.000 1.343 4 I HN -0.113 8.077 8.210 -0.034 0.000 0.482 5 A N 4.701 127.412 122.820 -0.181 0.000 2.569 5 A HA 0.444 4.735 4.320 -0.164 -0.070 0.282 5 A C -1.909 175.634 177.584 -0.069 0.000 1.165 5 A CA -0.613 51.292 52.037 -0.221 0.000 0.747 5 A CB 1.633 20.234 19.000 -0.665 0.000 1.215 5 A HN 0.024 8.083 8.150 -0.152 0.000 0.431 6 K N 5.328 125.686 120.400 -0.070 0.000 2.357 6 K HA 0.146 4.590 4.320 0.053 -0.092 0.251 6 K C -1.775 174.759 176.600 -0.111 0.000 1.069 6 K CA -1.204 55.056 56.287 -0.045 0.000 0.994 6 K CB -0.117 32.318 32.500 -0.108 0.000 1.411 6 K HN -0.022 8.153 8.250 -0.124 0.000 0.450 7 H N 1.604 120.744 119.070 0.116 0.000 3.156 7 H HA 0.096 4.567 4.556 -0.143 0.000 0.319 7 H C -2.054 173.395 175.328 0.202 0.000 1.067 7 H CA -0.231 55.772 56.048 -0.075 0.000 1.417 7 H CB 2.690 32.042 29.762 -0.683 0.000 2.050 7 H HN -0.425 8.072 8.280 0.362 0.000 0.473 8 D N 2.803 123.334 120.400 0.218 0.000 2.378 8 D HA -0.160 4.629 4.640 0.249 0.000 0.238 8 D C -1.133 175.328 176.300 0.269 0.000 1.180 8 D CA 0.832 54.953 54.000 0.201 0.000 0.895 8 D CB 0.554 41.411 40.800 0.096 0.000 1.192 8 D HN 0.130 8.574 8.370 0.123 0.000 0.438 9 F N 0.206 120.029 119.950 -0.211 0.000 2.744 9 F HA 0.198 4.683 4.527 -0.070 0.000 0.311 9 F C -2.493 173.097 175.800 -0.351 0.000 1.144 9 F CA -0.020 57.787 58.000 -0.323 0.000 0.938 9 F CB 4.345 42.933 39.000 -0.687 0.000 1.292 9 F HN -0.015 8.245 8.300 -0.066 0.000 0.444 10 S N 4.979 119.944 115.700 -1.225 0.000 2.673 10 S HA 0.198 4.436 4.470 -0.387 0.000 0.256 10 S C -1.430 172.656 174.600 -0.857 0.000 1.141 10 S CA -2.203 55.555 58.200 -0.737 0.000 1.109 10 S CB 2.050 64.988 63.200 -0.435 0.000 1.101 10 S HN 0.168 6.965 8.310 -2.523 0.000 0.471 11 A N 4.649 127.323 122.820 -0.244 0.000 2.603 11 A HA -0.289 4.544 4.320 0.471 -0.230 0.228 11 A C 0.401 177.915 177.584 -0.117 0.000 1.118 11 A CA 1.109 53.182 52.037 0.060 0.000 0.921 11 A CB 0.082 19.120 19.000 0.064 0.000 0.938 11 A HN 0.508 8.722 8.150 -0.040 -0.088 0.475 12 T N -1.204 113.323 114.554 -0.045 0.000 2.990 12 T HA -0.049 4.221 4.350 -0.133 0.000 0.250 12 T C -0.642 173.963 174.700 -0.158 0.000 1.041 12 T CA 1.061 63.086 62.100 -0.125 0.000 1.010 12 T CB 0.424 69.224 68.868 -0.114 0.000 1.003 12 T HN 0.143 8.844 8.240 0.030 -0.443 0.499 13 A N 0.543 123.266 122.820 -0.161 0.000 2.380 13 A HA 0.293 4.535 4.320 -0.130 0.000 0.315 13 A C -0.328 177.208 177.584 -0.080 0.000 1.101 13 A CA -1.592 50.359 52.037 -0.142 0.000 0.771 13 A CB 2.170 21.052 19.000 -0.197 0.000 1.287 13 A HN -0.919 7.240 8.150 -0.135 -0.090 0.436 14 D N 0.011 120.374 120.400 -0.062 0.000 2.123 14 D HA -0.221 4.398 4.640 -0.034 0.000 0.196 14 D C 0.431 176.720 176.300 -0.018 0.000 0.992 14 D CA 2.401 56.380 54.000 -0.036 0.000 0.833 14 D CB -0.075 40.706 40.800 -0.031 0.000 0.954 14 D HN 0.336 8.665 8.370 -0.068 0.000 0.455 15 D N -5.510 114.878 120.400 -0.021 0.000 2.413 15 D HA -0.097 4.551 4.640 0.013 0.000 0.237 15 D C -0.940 175.372 176.300 0.020 0.000 1.171 15 D CA -0.410 53.592 54.000 0.002 0.000 0.839 15 D CB -1.413 39.386 40.800 -0.001 0.000 0.950 15 D HN 0.073 8.409 8.370 -0.039 0.011 0.499 16 E N 0.238 120.450 120.200 0.019 0.000 2.285 16 E HA 0.121 4.711 4.350 0.095 -0.183 0.254 16 E C -1.578 175.095 176.600 0.122 0.000 1.011 16 E CA -1.219 55.224 56.400 0.071 0.000 0.873 16 E CB 2.632 32.349 29.700 0.027 0.000 1.229 16 E HN -0.436 7.732 8.360 0.001 0.192 0.422 17 L N 0.334 121.685 121.223 0.214 0.000 2.438 17 L HA 0.407 4.844 4.340 0.161 0.000 0.270 17 L C -1.915 175.144 176.870 0.316 0.000 0.972 17 L CA -0.593 54.388 54.840 0.234 0.000 0.831 17 L CB 4.052 46.266 42.059 0.258 0.000 1.273 17 L HN 0.900 9.208 8.230 0.276 0.088 0.405 18 S N 2.933 118.745 115.700 0.186 0.000 2.669 18 S HA 0.040 4.557 4.470 0.013 -0.040 0.270 18 S C -0.789 173.930 174.600 0.200 0.000 1.225 18 S CA -0.155 58.084 58.200 0.066 0.000 0.991 18 S CB 0.737 63.909 63.200 -0.046 0.000 0.987 18 S HN -0.102 8.289 8.310 0.135 0.000 0.552 19 F N -4.389 115.688 119.950 0.212 0.000 3.122 19 F HA 0.321 4.922 4.527 0.124 0.000 0.325 19 F C -2.539 173.362 175.800 0.168 0.000 1.162 19 F CA -0.972 57.129 58.000 0.168 0.000 0.876 19 F CB 1.554 40.653 39.000 0.165 0.000 1.429 19 F HN 0.527 8.520 8.300 -0.331 0.108 0.484 20 R N -1.653 119.149 120.500 0.503 0.000 2.902 20 R HA 0.618 5.110 4.340 0.254 0.000 0.258 20 R C -0.901 175.627 176.300 0.379 0.000 1.071 20 R CA -1.890 54.407 56.100 0.329 0.000 1.024 20 R CB 2.690 33.103 30.300 0.188 0.000 1.184 20 R HN 0.285 8.859 8.270 0.506 0.000 0.492 21 K N 1.625 122.176 120.400 0.252 0.000 2.412 21 K HA -0.171 4.497 4.320 0.243 -0.203 0.281 21 K C -0.007 176.664 176.600 0.119 0.000 1.027 21 K CA 1.063 57.465 56.287 0.192 0.000 0.989 21 K CB -0.500 32.079 32.500 0.131 0.000 0.935 21 K HN -0.104 8.474 8.250 0.195 -0.211 0.475 22 T N -0.736 113.861 114.554 0.072 0.000 5.975 22 T HA -0.570 3.783 4.350 0.005 0.000 0.273 22 T C -0.803 173.915 174.700 0.031 0.000 2.189 22 T CA 1.358 63.478 62.100 0.033 0.000 3.660 22 T CB -0.705 68.183 68.868 0.033 0.000 1.044 22 T HN 0.429 8.612 8.240 0.065 0.096 1.166 23 Q N -0.065 119.763 119.800 0.047 0.000 2.373 23 Q HA -0.032 4.338 4.340 0.049 0.000 0.255 23 Q C -0.720 175.266 176.000 -0.023 0.000 0.980 23 Q CA 0.342 56.167 55.803 0.037 0.000 0.882 23 Q CB 1.345 30.140 28.738 0.096 0.000 1.249 23 Q HN -0.651 7.616 8.270 0.085 0.054 0.438 24 I N 2.540 123.107 120.570 -0.005 0.000 2.308 24 I HA -0.083 4.070 4.170 -0.028 0.000 0.293 24 I C -0.393 175.708 176.117 -0.027 0.000 1.078 24 I CA 0.059 61.349 61.300 -0.017 0.000 1.292 24 I CB -0.418 37.582 38.000 -0.000 0.000 1.423 24 I HN 0.170 8.390 8.210 0.017 0.000 0.493 25 L N 7.630 128.816 121.223 -0.061 0.000 2.325 25 L HA 0.334 4.663 4.340 -0.019 0.000 0.278 25 L C -0.713 176.145 176.870 -0.020 0.000 1.023 25 L CA -1.666 53.143 54.840 -0.051 0.000 0.811 25 L CB 2.121 44.105 42.059 -0.126 0.000 1.249 25 L HN -0.123 8.059 8.230 -0.080 0.000 0.431 26 K N 3.028 123.430 120.400 0.004 0.000 2.220 26 K HA 0.134 4.455 4.320 0.002 0.000 0.283 26 K C -1.164 175.448 176.600 0.021 0.000 1.098 26 K CA -1.293 55.000 56.287 0.010 0.000 0.928 26 K CB -0.306 32.203 32.500 0.016 0.000 1.214 26 K HN -0.051 8.207 8.250 0.013 0.000 0.442 27 I N 4.712 125.292 120.570 0.016 0.000 2.471 27 I HA -0.227 3.976 4.170 0.054 0.000 0.286 27 I C -0.543 175.577 176.117 0.006 0.000 1.079 27 I CA 0.249 61.565 61.300 0.025 0.000 1.398 27 I CB -0.233 37.779 38.000 0.019 0.000 1.403 27 I HN 0.092 8.306 8.210 0.007 0.000 0.530 28 L N 2.351 123.580 121.223 0.011 0.000 3.503 28 L HA 0.408 4.741 4.340 -0.011 0.000 0.327 28 L C -1.158 175.708 176.870 -0.007 0.000 1.108 28 L CA -0.031 54.809 54.840 0.001 0.000 1.214 28 L CB 1.723 43.790 42.059 0.014 0.000 1.806 28 L HN -0.078 8.171 8.230 0.032 0.000 0.610 29 N N 0.318 119.019 118.700 0.002 0.000 2.571 29 N HA 0.213 4.935 4.740 -0.029 0.000 0.286 29 N C -2.007 173.495 175.510 -0.015 0.000 1.138 29 N CA 0.495 53.542 53.050 -0.006 0.000 0.859 29 N CB 2.132 40.633 38.487 0.022 0.000 1.414 29 N HN -0.168 8.226 8.380 0.024 0.000 0.529 30 M N 1.285 120.824 119.600 -0.102 0.000 2.326 30 M HA 0.473 4.895 4.480 -0.096 0.000 0.306 30 M C -0.989 175.246 176.300 -0.108 0.000 1.054 30 M CA -0.113 55.073 55.300 -0.189 0.000 0.922 30 M CB 2.297 34.560 32.600 -0.562 0.000 1.632 30 M HN 0.346 8.576 8.290 -0.100 0.000 0.436 31 E N 1.505 121.685 120.200 -0.033 0.000 1.471 31 E HA -0.137 4.198 4.350 -0.025 0.000 0.231 31 E C -0.186 176.432 176.600 0.030 0.000 1.060 31 E CA 1.311 57.703 56.400 -0.012 0.000 1.360 31 E CB 0.160 29.845 29.700 -0.024 0.000 4.400 31 E HN 0.432 8.800 8.360 0.014 0.000 0.786 32 D N -0.596 119.831 120.400 0.044 0.000 2.371 32 D HA -0.103 4.562 4.640 0.042 0.000 0.221 32 D C -0.345 176.007 176.300 0.086 0.000 0.986 32 D CA 1.680 55.712 54.000 0.055 0.000 0.899 32 D CB -0.066 40.763 40.800 0.048 0.000 0.902 32 D HN 0.038 8.433 8.370 0.041 0.000 0.530 33 D N -1.722 118.752 120.400 0.123 0.000 2.429 33 D HA 0.160 4.900 4.640 0.166 0.000 0.255 33 D C -0.005 176.424 176.300 0.215 0.000 1.257 33 D CA -0.345 53.768 54.000 0.189 0.000 0.890 33 D CB 1.249 42.203 40.800 0.258 0.000 1.267 33 D HN -0.357 8.008 8.370 0.112 0.073 0.521 34 S N 4.149 119.940 115.700 0.153 0.000 2.889 34 S HA -0.170 4.397 4.470 0.162 0.000 0.235 34 S C -0.391 174.301 174.600 0.152 0.000 0.978 34 S CA 1.179 59.467 58.200 0.148 0.000 1.010 34 S CB -0.725 62.525 63.200 0.083 0.000 0.799 34 S HN 0.565 8.947 8.310 0.121 0.000 0.534 35 N N -1.931 116.848 118.700 0.131 0.000 2.113 35 N HA 0.087 4.676 4.740 -0.252 0.000 0.236 35 N C -2.585 172.572 175.510 -0.587 0.000 1.263 35 N CA 0.478 53.397 53.050 -0.220 0.000 0.831 35 N CB 2.411 40.770 38.487 -0.215 0.000 1.259 35 N HN 0.022 8.372 8.380 0.225 0.166 0.469 36 W N -1.069 120.232 121.300 0.001 0.000 2.554 36 W HA 0.270 4.933 4.660 -0.234 -0.143 0.324 36 W C -0.853 175.784 176.519 0.196 0.000 1.018 36 W CA -1.222 56.096 57.345 -0.045 0.000 1.243 36 W CB 1.274 30.722 29.460 -0.019 0.000 1.345 36 W HN -0.771 7.610 8.180 0.334 0.000 0.441 37 Y N 1.393 121.782 120.300 0.149 0.000 2.376 37 Y HA 0.127 4.728 4.550 0.085 0.000 0.325 37 Y C 0.436 176.402 175.900 0.110 0.000 1.199 37 Y CA -3.099 55.056 58.100 0.092 0.000 1.206 37 Y CB 1.891 40.368 38.460 0.028 0.000 1.229 37 Y HN -0.084 8.172 8.280 -0.040 0.000 0.480 38 R N 1.453 122.100 120.500 0.244 0.000 2.204 38 R HA 0.161 4.753 4.340 0.170 -0.150 0.341 38 R C -1.646 174.731 176.300 0.129 0.000 1.035 38 R CA -0.698 55.498 56.100 0.159 0.000 0.887 38 R CB 0.557 30.922 30.300 0.107 0.000 1.114 38 R HN 1.017 9.290 8.270 0.207 0.121 0.473 39 A N 4.843 127.743 122.820 0.133 0.000 2.309 39 A HA 0.996 5.499 4.320 0.079 -0.136 0.317 39 A C -1.846 175.787 177.584 0.082 0.000 1.134 39 A CA -2.555 49.540 52.037 0.098 0.000 0.866 39 A CB 3.935 22.991 19.000 0.093 0.000 1.329 39 A HN 0.723 8.965 8.150 0.154 0.000 0.477 40 E N -2.337 117.899 120.200 0.060 0.000 2.256 40 E HA 0.967 5.548 4.350 0.062 -0.193 0.267 40 E C -1.786 174.847 176.600 0.054 0.000 0.892 40 E CA -1.881 54.551 56.400 0.054 0.000 0.775 40 E CB 4.698 34.420 29.700 0.038 0.000 1.207 40 E HN 0.439 8.695 8.360 0.049 0.133 0.420 41 L N 3.008 124.266 121.223 0.058 0.000 2.588 41 L HA 0.348 4.718 4.340 0.049 0.000 0.263 41 L C -1.619 175.282 176.870 0.051 0.000 0.935 41 L CA 0.552 55.428 54.840 0.059 0.000 0.891 41 L CB 3.005 45.117 42.059 0.088 0.000 1.318 41 L HN 0.066 8.331 8.230 0.057 0.000 0.409 42 D N 3.980 124.405 120.400 0.041 0.000 4.520 42 D HA -0.409 4.248 4.640 0.029 0.000 0.212 42 D C 0.277 176.595 176.300 0.029 0.000 0.773 42 D CA 2.703 56.724 54.000 0.034 0.000 1.822 42 D CB -0.199 40.624 40.800 0.038 0.000 1.073 42 D HN 0.685 9.078 8.370 0.038 0.000 0.411 43 G N -0.587 108.232 108.800 0.032 0.000 5.432 43 G HA2 0.114 4.089 3.960 0.025 0.000 0.221 43 G HA3 0.114 4.088 3.960 0.024 0.000 0.221 43 G C -2.099 172.819 174.900 0.030 0.000 0.809 43 G CA 0.110 45.226 45.100 0.027 0.000 0.700 43 G HN 0.264 8.555 8.290 0.037 0.021 0.367 44 K N 0.700 121.124 120.400 0.039 0.000 2.464 44 K HA 0.331 4.672 4.320 0.036 0.000 0.253 44 K C -1.875 174.756 176.600 0.052 0.000 0.933 44 K CA -0.915 55.397 56.287 0.043 0.000 0.801 44 K CB 3.381 35.910 32.500 0.048 0.000 1.271 44 K HN -0.279 7.997 8.250 0.043 0.000 0.430 45 E N 4.917 125.147 120.200 0.049 0.000 2.242 45 E HA 0.598 5.153 4.350 0.063 -0.168 0.275 45 E C -1.122 175.520 176.600 0.071 0.000 1.002 45 E CA -1.196 55.239 56.400 0.058 0.000 0.841 45 E CB 1.993 31.721 29.700 0.047 0.000 1.109 45 E HN 0.272 8.657 8.360 0.042 0.000 0.394 46 G N 1.443 110.299 108.800 0.093 0.000 2.691 46 G HA2 0.172 4.320 3.960 0.087 0.000 0.298 46 G HA3 0.172 4.200 3.960 0.114 0.000 0.298 46 G C -2.008 172.981 174.900 0.150 0.000 1.471 46 G CA -0.035 45.130 45.100 0.109 0.000 0.912 46 G HN 0.378 8.726 8.290 0.097 0.000 0.553 47 L N 2.897 124.210 121.223 0.150 0.000 2.483 47 L HA 0.679 5.342 4.340 0.227 -0.186 0.276 47 L C -0.304 176.739 176.870 0.288 0.000 1.213 47 L CA 0.346 55.313 54.840 0.212 0.000 0.843 47 L CB 0.423 42.581 42.059 0.165 0.000 1.107 47 L HN 0.423 8.618 8.230 0.110 0.101 0.487 48 I N -6.086 114.681 120.570 0.328 0.000 2.644 48 I HA 0.634 5.048 4.170 0.407 0.000 0.291 48 I C -2.328 173.835 176.117 0.077 0.000 1.180 48 I CA -3.422 58.069 61.300 0.319 0.000 1.040 48 I CB 2.852 41.042 38.000 0.318 0.000 1.255 48 I HN 0.727 9.118 8.210 0.313 0.006 0.422 49 P HA -0.083 3.287 4.420 -1.749 0.000 0.259 49 P C -0.048 176.804 177.300 -0.747 0.000 1.163 49 P CA 0.496 63.007 63.100 -0.982 0.000 0.760 49 P CB -0.160 30.619 31.700 -1.534 0.000 0.762 50 S N 4.340 119.466 115.700 -0.957 0.000 2.395 50 S HA -0.298 3.575 4.470 -0.994 0.000 0.225 50 S C 1.722 176.063 174.600 -0.432 0.000 1.027 50 S CA 3.019 60.698 58.200 -0.867 0.000 0.965 50 S CB 0.224 62.836 63.200 -0.980 0.000 0.812 50 S HN 0.130 7.696 8.310 -1.240 0.000 0.482 51 N N 0.231 118.720 118.700 -0.351 0.000 2.520 51 N HA -0.161 4.535 4.740 -0.073 0.000 0.185 51 N C 0.571 176.230 175.510 0.247 0.000 1.068 51 N CA 2.380 55.398 53.050 -0.053 0.000 0.911 51 N CB -0.003 38.475 38.487 -0.015 0.000 0.961 51 N HN 0.358 8.410 8.380 -0.547 0.000 0.446 52 Y N -4.733 115.520 120.300 -0.079 0.000 2.466 52 Y HA 0.011 4.713 4.550 0.253 0.000 0.272 52 Y C -0.901 174.977 175.900 -0.037 0.000 1.169 52 Y CA -1.415 56.751 58.100 0.110 0.000 1.285 52 Y CB -0.237 38.392 38.460 0.282 0.000 1.078 52 Y HN -0.639 7.616 8.280 0.050 0.055 0.523 53 I N -4.416 116.157 120.570 0.005 0.000 3.095 53 I HA 0.553 4.684 4.170 -0.098 -0.020 0.310 53 I C -2.208 173.868 176.117 -0.068 0.000 1.196 53 I CA -2.418 58.829 61.300 -0.088 0.000 0.985 53 I CB 3.586 41.483 38.000 -0.171 0.000 1.250 53 I HN -0.707 7.319 8.210 -0.024 0.170 0.446 54 E N -0.168 120.000 120.200 -0.054 0.000 2.383 54 E HA 0.355 4.707 4.350 0.003 0.000 0.275 54 E C -1.339 175.257 176.600 -0.007 0.000 0.918 54 E CA -1.862 54.525 56.400 -0.021 0.000 0.764 54 E CB 4.549 34.226 29.700 -0.038 0.000 1.252 54 E HN 0.435 8.753 8.360 -0.070 0.000 0.449 55 M N 2.418 122.024 119.600 0.011 0.000 2.246 55 M HA -0.194 4.293 4.480 0.012 0.000 0.350 55 M C -0.192 176.107 176.300 -0.003 0.000 1.406 55 M CA 0.979 56.283 55.300 0.007 0.000 1.089 55 M CB -0.403 32.200 32.600 0.006 0.000 1.782 55 M HN 0.479 8.780 8.290 0.019 0.000 0.457 56 K N 0.871 121.273 120.400 0.003 0.000 1.724 56 K HA -0.070 4.265 4.320 0.025 0.000 0.153 56 K C -1.776 174.842 176.600 0.030 0.000 1.284 56 K CA -0.018 56.276 56.287 0.011 0.000 0.318 56 K CB -2.315 30.178 32.500 -0.012 0.000 3.123 56 K HN 0.239 8.492 8.250 0.006 0.000 0.634 57 N N 1.517 120.239 118.700 0.036 0.000 2.039 57 N HA -0.269 4.482 4.740 0.019 0.000 0.193 57 N C 0.372 175.954 175.510 0.120 0.000 1.044 57 N CA 2.435 55.510 53.050 0.041 0.000 0.847 57 N CB 0.229 38.725 38.487 0.015 0.000 1.030 57 N HN -0.104 8.292 8.380 0.026 0.000 0.422 58 H N -3.057 116.002 119.070 -0.017 0.000 1.452 58 H HA -0.355 4.194 4.556 -0.012 0.000 0.090 58 H C -0.737 174.585 175.328 -0.011 0.000 0.626 58 H CA 2.008 58.048 56.048 -0.013 0.000 1.901 58 H CB -0.898 28.856 29.762 -0.013 0.000 2.257 58 H HN -0.161 8.180 8.280 0.102 0.000 0.961 59 D N 0.000 120.294 120.400 -0.177 0.000 0.000 59 D HA 0.000 4.514 4.640 -0.209 0.000 0.000 59 D CA 0.000 53.915 54.000 -0.141 0.000 0.000 59 D CB 0.000 40.754 40.800 -0.077 0.000 0.000 59 D HN 0.000 8.417 8.370 0.078 0.000 0.000