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 1aww_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMSTSELKK VVALYDYMPM NANDLQLRKG DEYFILEESN LPWWRARDKN DATA SEQUENCE GQEGYIPSNY VTEAEDS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.934 3.960 -0.043 0.000 0.244 1 G C 0.000 174.884 174.900 -0.027 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 2 S N -0.355 115.332 115.700 -0.022 0.000 2.502 2 S HA 0.026 4.487 4.470 -0.014 0.000 0.228 2 S C 0.262 174.854 174.600 -0.013 0.000 1.061 2 S CA 0.409 58.600 58.200 -0.015 0.000 0.935 2 S CB 0.283 63.476 63.200 -0.012 0.000 0.809 2 S HN -0.102 8.194 8.310 -0.024 0.000 0.510 3 M N 3.673 123.264 119.600 -0.014 0.000 2.923 3 M HA 0.028 4.502 4.480 -0.009 0.000 0.311 3 M C -0.750 175.542 176.300 -0.012 0.000 1.376 3 M CA -0.872 54.421 55.300 -0.011 0.000 1.468 3 M CB -1.182 31.411 32.600 -0.011 0.000 1.151 3 M HN -0.098 8.182 8.290 -0.017 0.000 0.517 4 S N 1.184 116.878 115.700 -0.011 0.000 4.159 4 S HA -0.379 4.086 4.470 -0.008 0.000 0.538 4 S C -0.327 174.265 174.600 -0.012 0.000 1.851 4 S CA 2.493 60.687 58.200 -0.010 0.000 4.234 4 S CB -0.381 62.815 63.200 -0.007 0.000 0.389 4 S HN 0.413 8.717 8.310 -0.010 0.000 0.454 5 T N 0.784 115.329 114.554 -0.014 0.000 2.885 5 T HA 0.223 4.558 4.350 -0.024 0.000 0.322 5 T C -1.956 172.730 174.700 -0.023 0.000 1.387 5 T CA -0.228 61.861 62.100 -0.019 0.000 1.041 5 T CB 2.024 70.886 68.868 -0.010 0.000 1.287 5 T HN -0.179 8.046 8.240 -0.012 0.007 0.491 6 S N 5.152 120.831 115.700 -0.035 0.000 2.524 6 S HA 0.130 4.584 4.470 -0.028 0.000 0.227 6 S C -0.578 173.994 174.600 -0.048 0.000 1.304 6 S CA 0.070 58.248 58.200 -0.037 0.000 1.185 6 S CB -0.066 63.109 63.200 -0.042 0.000 1.104 6 S HN 0.210 8.495 8.310 -0.043 0.000 0.475 7 E N 2.004 122.182 120.200 -0.037 0.000 2.393 7 E HA -0.336 3.996 4.350 -0.031 0.000 0.169 7 E C -1.295 175.269 176.600 -0.060 0.000 1.591 7 E CA 0.838 57.214 56.400 -0.041 0.000 0.661 7 E CB -0.722 28.954 29.700 -0.041 0.000 1.097 7 E HN 0.403 8.747 8.360 -0.027 0.000 0.356 8 L N 2.379 123.574 121.223 -0.046 0.000 2.312 8 L HA 0.095 4.388 4.340 -0.079 0.000 0.287 8 L C -1.164 175.665 176.870 -0.068 0.000 1.091 8 L CA -0.227 54.583 54.840 -0.051 0.000 0.846 8 L CB 0.374 42.430 42.059 -0.004 0.000 1.219 8 L HN 0.066 8.278 8.230 -0.030 0.000 0.439 9 K N 4.934 125.274 120.400 -0.099 0.000 2.303 9 K HA 0.261 4.502 4.320 -0.131 0.000 0.233 9 K C -1.448 175.045 176.600 -0.179 0.000 1.046 9 K CA -1.257 54.958 56.287 -0.120 0.000 0.895 9 K CB 2.739 35.200 32.500 -0.066 0.000 1.220 9 K HN -0.121 8.060 8.250 -0.115 0.000 0.470 10 K N -2.724 117.544 120.400 -0.220 0.000 2.307 10 K HA 0.118 4.334 4.320 -0.237 -0.038 0.239 10 K C -1.238 175.337 176.600 -0.041 0.000 1.083 10 K CA -1.208 54.924 56.287 -0.259 0.000 0.913 10 K CB 2.262 34.428 32.500 -0.557 0.000 1.322 10 K HN 0.029 8.167 8.250 -0.186 0.000 0.514 11 V N -5.131 114.794 119.914 0.019 0.000 3.178 11 V HA 0.368 4.589 4.120 0.048 -0.073 0.302 11 V C -2.319 173.800 176.094 0.041 0.000 1.262 11 V CA -1.822 60.533 62.300 0.092 0.000 1.030 11 V CB 2.492 34.458 31.823 0.239 0.000 1.074 11 V HN 0.221 8.405 8.190 -0.010 0.000 0.438 12 V N 0.380 120.301 119.914 0.010 0.000 3.336 12 V HA 0.101 4.190 4.120 -0.171 -0.071 0.314 12 V C -0.953 175.164 176.094 0.039 0.000 1.088 12 V CA -1.823 60.438 62.300 -0.065 0.000 1.033 12 V CB 2.511 34.292 31.823 -0.069 0.000 1.181 12 V HN 0.294 8.384 8.190 0.017 0.110 0.449 13 A N -0.351 122.469 122.820 0.000 0.000 2.342 13 A HA 0.438 4.943 4.320 0.309 0.000 0.323 13 A C -0.615 176.953 177.584 -0.027 0.000 1.125 13 A CA -1.359 50.779 52.037 0.169 0.000 0.785 13 A CB 2.108 21.281 19.000 0.289 0.000 1.221 13 A HN 0.170 8.263 8.150 -0.095 0.000 0.463 14 L N 2.056 123.207 121.223 -0.120 0.000 2.425 14 L HA 0.223 4.272 4.340 -0.486 0.000 0.215 14 L C -0.493 175.837 176.870 -0.900 0.000 1.065 14 L CA 1.403 55.899 54.840 -0.573 0.000 0.842 14 L CB 1.410 43.057 42.059 -0.687 0.000 1.033 14 L HN 0.993 9.134 8.230 0.012 0.096 0.474 15 Y N -4.089 116.279 120.300 0.113 0.000 2.677 15 Y HA 0.080 4.695 4.550 0.109 0.000 0.334 15 Y C -2.019 174.087 175.900 0.342 0.000 1.154 15 Y CA -1.852 56.349 58.100 0.168 0.000 1.070 15 Y CB 3.013 41.489 38.460 0.026 0.000 1.294 15 Y HN -0.804 7.557 8.280 0.136 0.000 0.475 16 D N -2.716 117.977 120.400 0.488 0.000 2.344 16 D HA -0.070 4.771 4.640 0.335 0.000 0.244 16 D C -1.886 174.677 176.300 0.438 0.000 1.134 16 D CA 0.561 54.786 54.000 0.375 0.000 0.930 16 D CB 0.864 41.818 40.800 0.256 0.000 1.175 16 D HN 0.073 8.724 8.370 0.468 0.000 0.437 17 Y N -0.146 120.228 120.300 0.122 0.000 2.782 17 Y HA 0.075 4.627 4.550 0.003 0.000 0.264 17 Y C -2.412 173.496 175.900 0.013 0.000 1.020 17 Y CA -0.125 57.974 58.100 -0.002 0.000 1.223 17 Y CB -0.231 38.113 38.460 -0.194 0.000 1.137 17 Y HN -0.023 8.417 8.280 0.267 0.000 0.560 18 M N 3.804 123.303 119.600 -0.169 0.000 2.228 18 M HA 0.003 4.417 4.480 -0.109 0.000 0.303 18 M C -1.389 174.686 176.300 -0.376 0.000 1.099 18 M CA -0.871 54.316 55.300 -0.188 0.000 1.171 18 M CB -0.033 32.518 32.600 -0.082 0.000 1.412 18 M HN -0.102 8.161 8.290 -0.045 0.000 0.447 19 P HA 0.039 4.270 4.420 -0.315 0.000 0.272 19 P C -1.481 175.707 177.300 -0.187 0.000 1.223 19 P CA -0.052 62.912 63.100 -0.227 0.000 0.784 19 P CB 0.626 32.266 31.700 -0.101 0.000 0.923 20 M N 1.675 121.170 119.600 -0.174 0.000 2.858 20 M HA 0.049 4.463 4.480 -0.110 0.000 0.255 20 M C 0.591 176.841 176.300 -0.082 0.000 1.336 20 M CA 1.468 56.694 55.300 -0.122 0.000 1.220 20 M CB -0.422 32.099 32.600 -0.131 0.000 1.252 20 M HN -0.034 8.147 8.290 -0.182 0.000 0.538 21 N N -1.757 116.898 118.700 -0.076 0.000 2.782 21 N HA -0.014 4.699 4.740 -0.045 0.000 0.244 21 N C -0.956 174.535 175.510 -0.031 0.000 1.029 21 N CA 0.794 53.814 53.050 -0.050 0.000 0.999 21 N CB 0.702 39.156 38.487 -0.055 0.000 1.634 21 N HN -0.061 8.266 8.380 -0.088 0.000 0.478 22 A N -2.569 120.240 122.820 -0.019 0.000 1.583 22 A HA -0.011 4.311 4.320 0.004 0.000 0.191 22 A C -0.197 177.420 177.584 0.054 0.000 2.021 22 A CA 0.359 52.402 52.037 0.010 0.000 1.623 22 A CB -0.137 18.870 19.000 0.012 0.000 1.582 22 A HN 0.071 8.204 8.150 -0.028 0.000 0.283 23 N N -0.495 118.252 118.700 0.079 0.000 2.025 23 N HA -0.211 4.686 4.740 0.262 0.000 0.194 23 N C -0.582 175.131 175.510 0.338 0.000 1.044 23 N CA 1.379 54.573 53.050 0.239 0.000 0.851 23 N CB -0.029 38.561 38.487 0.171 0.000 1.036 23 N HN -0.005 8.394 8.380 0.032 0.000 0.422 24 D N -2.692 117.821 120.400 0.188 0.000 2.548 24 D HA -0.304 4.616 4.640 0.467 0.000 0.231 24 D C -0.546 175.839 176.300 0.142 0.000 1.142 24 D CA 1.705 55.823 54.000 0.197 0.000 0.866 24 D CB 0.154 40.869 40.800 -0.141 0.000 1.190 24 D HN -0.273 8.128 8.370 0.052 0.000 0.469 25 L N 1.695 123.053 121.223 0.224 0.000 2.344 25 L HA 0.330 4.719 4.340 0.082 0.000 0.272 25 L C -0.304 176.597 176.870 0.052 0.000 1.035 25 L CA -1.284 53.624 54.840 0.114 0.000 0.807 25 L CB 3.246 45.368 42.059 0.104 0.000 1.237 25 L HN -0.413 8.114 8.230 0.461 -0.021 0.442 26 Q N 3.830 123.657 119.800 0.044 0.000 2.815 26 Q HA -0.124 4.216 4.340 0.000 0.000 0.235 26 Q C -0.930 175.154 176.000 0.140 0.000 1.354 26 Q CA 0.043 55.879 55.803 0.055 0.000 0.953 26 Q CB -1.235 27.540 28.738 0.062 0.000 1.613 26 Q HN 0.305 8.608 8.270 0.054 0.000 0.572 27 L N 2.412 123.729 121.223 0.156 0.000 2.682 27 L HA 0.390 4.955 4.340 0.375 0.000 0.209 27 L C 0.340 177.421 176.870 0.352 0.000 1.195 27 L CA 0.283 55.280 54.840 0.263 0.000 0.869 27 L CB 0.992 43.137 42.059 0.144 0.000 1.599 27 L HN -0.113 8.179 8.230 0.152 0.030 0.518 28 R N -3.404 117.358 120.500 0.436 0.000 3.304 28 R HA 0.220 4.811 4.340 0.255 -0.098 0.262 28 R C -2.225 174.226 176.300 0.253 0.000 0.972 28 R CA -1.096 55.176 56.100 0.287 0.000 0.829 28 R CB 3.235 33.663 30.300 0.214 0.000 1.583 28 R HN 0.634 9.276 8.270 0.620 0.000 0.422 29 K N -0.247 120.245 120.400 0.153 0.000 2.358 29 K HA -0.018 4.332 4.320 0.051 0.000 0.260 29 K C 0.082 176.689 176.600 0.013 0.000 0.956 29 K CA -0.464 55.864 56.287 0.069 0.000 0.834 29 K CB 0.800 33.345 32.500 0.074 0.000 1.102 29 K HN -0.039 8.300 8.250 0.136 -0.007 0.431 30 G N 6.720 115.499 108.800 -0.035 0.000 2.258 30 G HA2 -0.401 3.515 3.960 -0.073 0.000 0.233 30 G HA3 -0.401 3.536 3.960 -0.039 0.000 0.233 30 G C -0.853 173.997 174.900 -0.083 0.000 1.006 30 G CA 0.042 45.108 45.100 -0.056 0.000 0.620 30 G HN 0.644 8.791 8.290 -0.049 0.113 0.511 31 D N 1.858 122.204 120.400 -0.091 0.000 2.358 31 D HA 0.084 4.636 4.640 -0.147 0.000 0.244 31 D C -1.448 174.576 176.300 -0.460 0.000 1.163 31 D CA 0.222 54.101 54.000 -0.200 0.000 0.945 31 D CB 1.430 42.152 40.800 -0.130 0.000 1.152 31 D HN -0.150 8.103 8.370 -0.030 0.099 0.451 32 E N -3.299 116.562 120.200 -0.565 0.000 2.359 32 E HA 0.449 4.423 4.350 -0.743 -0.070 0.266 32 E C -0.881 175.245 176.600 -0.790 0.000 0.920 32 E CA -1.095 54.907 56.400 -0.663 0.000 0.788 32 E CB 3.525 33.072 29.700 -0.254 0.000 1.279 32 E HN -0.076 8.056 8.360 -0.380 0.000 0.438 33 Y N -2.852 117.526 120.300 0.130 0.000 2.833 33 Y HA 0.243 4.986 4.550 0.322 0.000 0.319 33 Y C -0.702 175.341 175.900 0.238 0.000 1.254 33 Y CA -1.278 56.968 58.100 0.244 0.000 1.138 33 Y CB 2.882 41.463 38.460 0.201 0.000 1.352 33 Y HN 0.873 8.976 8.280 -0.111 0.110 0.546 34 F N -1.277 118.817 119.950 0.241 0.000 2.467 34 F HA 0.225 4.812 4.527 0.101 0.000 0.336 34 F C -1.250 174.610 175.800 0.100 0.000 1.123 34 F CA -0.791 57.284 58.000 0.124 0.000 0.964 34 F CB 2.982 42.028 39.000 0.077 0.000 1.136 34 F HN 0.711 9.306 8.300 0.668 0.107 0.447 35 I N 4.112 124.743 120.570 0.102 0.000 2.371 35 I HA 0.038 4.233 4.170 0.042 0.000 0.290 35 I C -0.856 175.206 176.117 -0.093 0.000 1.028 35 I CA -0.854 60.432 61.300 -0.024 0.000 1.345 35 I CB -0.551 37.349 38.000 -0.168 0.000 1.407 35 I HN 0.447 8.647 8.210 -0.017 0.000 0.501 36 L N 3.739 124.886 121.223 -0.126 0.000 2.717 36 L HA 0.138 4.427 4.340 -0.085 0.000 0.239 36 L C 0.093 176.833 176.870 -0.216 0.000 1.086 36 L CA 0.414 55.183 54.840 -0.119 0.000 0.897 36 L CB 1.051 43.078 42.059 -0.053 0.000 1.214 36 L HN -0.011 8.146 8.230 -0.122 0.000 0.508 37 E N -2.203 117.789 120.200 -0.348 0.000 2.450 37 E HA 0.168 4.360 4.350 -0.263 0.000 0.248 37 E C -1.311 174.834 176.600 -0.757 0.000 0.930 37 E CA -0.945 55.219 56.400 -0.393 0.000 0.854 37 E CB 3.069 32.613 29.700 -0.261 0.000 1.355 37 E HN -0.322 7.813 8.360 -0.375 0.000 0.402 38 E N -2.775 117.093 120.200 -0.554 0.000 3.086 38 E HA 0.025 3.842 4.350 -0.888 0.000 0.194 38 E C -0.866 175.742 176.600 0.013 0.000 1.026 38 E CA -0.272 55.849 56.400 -0.466 0.000 1.394 38 E CB -0.443 29.044 29.700 -0.356 0.000 1.066 38 E HN 0.184 8.369 8.360 -0.292 0.000 0.377 39 S N 0.855 116.614 115.700 0.098 0.000 2.695 39 S HA -0.212 4.312 4.470 0.089 0.000 0.250 39 S C 0.660 175.389 174.600 0.215 0.000 1.355 39 S CA 1.072 59.364 58.200 0.153 0.000 0.965 39 S CB 0.737 64.045 63.200 0.180 0.000 0.987 39 S HN -0.199 8.141 8.310 0.050 0.000 0.576 40 N N -0.398 118.404 118.700 0.169 0.000 2.389 40 N HA 0.033 4.862 4.740 0.148 0.000 0.237 40 N C -1.530 174.075 175.510 0.158 0.000 1.148 40 N CA 0.187 53.326 53.050 0.148 0.000 0.854 40 N CB -0.669 37.879 38.487 0.103 0.000 1.115 40 N HN 0.115 8.581 8.380 0.143 0.000 0.492 41 L N -6.438 114.913 121.223 0.214 0.000 2.376 41 L HA 0.590 5.013 4.340 0.138 0.000 0.258 41 L C -2.545 174.388 176.870 0.106 0.000 1.013 41 L CA -3.346 51.607 54.840 0.189 0.000 0.822 41 L CB 1.100 43.316 42.059 0.263 0.000 1.388 41 L HN -0.901 7.409 8.230 0.288 0.093 0.413 42 P HA -0.061 4.105 4.420 -0.424 0.000 0.218 42 P C -0.512 176.511 177.300 -0.462 0.000 1.148 42 P CA 1.030 63.922 63.100 -0.348 0.000 0.822 42 P CB 0.421 31.876 31.700 -0.408 0.000 0.784 43 W N -3.254 118.020 121.300 -0.044 0.000 2.266 43 W HA -0.182 4.484 4.660 0.011 0.000 0.317 43 W C -1.093 175.602 176.519 0.292 0.000 1.310 43 W CA 0.396 57.800 57.345 0.097 0.000 1.207 43 W CB 0.233 29.805 29.460 0.187 0.000 1.199 43 W HN -0.460 7.890 8.180 0.312 0.017 0.544 44 W N 1.633 123.083 121.300 0.250 0.000 3.330 44 W HA 0.199 4.908 4.660 0.081 0.000 0.364 44 W C -0.864 175.586 176.519 -0.115 0.000 1.369 44 W CA -2.367 55.021 57.345 0.071 0.000 1.094 44 W CB 3.732 33.203 29.460 0.019 0.000 1.857 44 W HN -0.306 8.026 8.180 0.430 0.106 0.646 45 R N -0.561 119.969 120.500 0.050 0.000 2.629 45 R HA 0.293 4.692 4.340 -0.363 -0.277 0.277 45 R C -1.747 174.518 176.300 -0.058 0.000 1.637 45 R CA -1.263 54.729 56.100 -0.181 0.000 1.663 45 R CB 0.427 30.591 30.300 -0.226 0.000 1.228 45 R HN 0.272 8.579 8.270 0.062 0.000 0.632 46 A N 1.454 124.299 122.820 0.041 0.000 2.269 46 A HA 0.572 4.974 4.320 0.074 -0.038 0.327 46 A C -1.467 176.179 177.584 0.103 0.000 1.112 46 A CA -1.593 50.505 52.037 0.102 0.000 0.865 46 A CB 3.008 22.136 19.000 0.213 0.000 1.227 46 A HN -0.208 7.986 8.150 0.072 0.000 0.498 47 R N -2.951 117.654 120.500 0.174 0.000 2.787 47 R HA 0.936 5.531 4.340 0.102 -0.194 0.271 47 R C -0.103 176.363 176.300 0.277 0.000 0.993 47 R CA -1.926 54.266 56.100 0.154 0.000 0.993 47 R CB 3.510 33.863 30.300 0.089 0.000 1.155 47 R HN 0.383 8.700 8.270 0.237 0.096 0.486 48 D N 1.980 122.525 120.400 0.243 0.000 2.541 48 D HA 0.222 5.246 4.640 0.640 0.000 0.276 48 D C 1.113 177.527 176.300 0.190 0.000 1.190 48 D CA -1.648 52.578 54.000 0.376 0.000 1.095 48 D CB 0.965 41.972 40.800 0.344 0.000 1.173 48 D HN -0.059 8.404 8.370 0.156 0.000 0.604 49 K N -1.659 118.834 120.400 0.155 0.000 2.439 49 K HA -0.148 4.179 4.320 0.012 0.000 0.197 49 K C 0.197 176.808 176.600 0.018 0.000 1.041 49 K CA 2.033 58.353 56.287 0.054 0.000 0.970 49 K CB -0.281 32.255 32.500 0.060 0.000 0.773 49 K HN 0.328 8.698 8.250 0.201 0.000 0.479 50 N N -2.181 116.544 118.700 0.042 0.000 2.370 50 N HA 0.048 4.794 4.740 0.010 0.000 0.198 50 N C -0.137 175.372 175.510 -0.001 0.000 1.156 50 N CA -0.706 52.356 53.050 0.020 0.000 0.839 50 N CB -0.275 38.235 38.487 0.039 0.000 0.989 50 N HN -0.658 8.001 8.380 0.081 -0.230 0.468 51 G N -0.419 108.367 108.800 -0.023 0.000 2.225 51 G HA2 -0.370 3.541 3.960 -0.081 0.000 0.267 51 G HA3 -0.370 3.559 3.960 -0.053 0.000 0.267 51 G C -0.516 174.376 174.900 -0.013 0.000 1.024 51 G CA 0.887 45.960 45.100 -0.046 0.000 0.784 51 G HN -0.540 7.643 8.290 -0.027 0.091 0.507 52 Q N -0.375 119.434 119.800 0.015 0.000 2.316 52 Q HA 0.252 4.599 4.340 0.011 0.000 0.264 52 Q C -0.957 175.064 176.000 0.035 0.000 0.987 52 Q CA -1.834 53.983 55.803 0.023 0.000 0.852 52 Q CB 2.481 31.238 28.738 0.032 0.000 1.287 52 Q HN -0.742 7.677 8.270 0.030 -0.130 0.448 53 E N 3.214 123.426 120.200 0.020 0.000 2.283 53 E HA 0.325 4.867 4.350 0.028 -0.175 0.271 53 E C -1.119 175.488 176.600 0.011 0.000 1.031 53 E CA -1.141 55.266 56.400 0.012 0.000 0.868 53 E CB 1.679 31.371 29.700 -0.014 0.000 1.094 53 E HN 0.408 8.774 8.360 0.012 0.000 0.401 54 G N -0.518 108.278 108.800 -0.006 0.000 3.206 54 G HA2 0.231 4.275 3.960 0.063 0.000 0.146 54 G HA3 0.231 4.343 3.960 0.136 -0.071 0.146 54 G C -3.076 171.785 174.900 -0.064 0.000 1.214 54 G CA 0.650 45.782 45.100 0.052 0.000 1.297 54 G HN 0.210 8.486 8.290 -0.023 0.000 0.659 55 Y N -1.212 119.205 120.300 0.194 0.000 2.442 55 Y HA 0.755 5.732 4.550 0.256 -0.273 0.344 55 Y C -1.007 175.020 175.900 0.212 0.000 0.976 55 Y CA -1.308 56.956 58.100 0.273 0.000 1.040 55 Y CB 4.728 43.403 38.460 0.357 0.000 1.228 55 Y HN -0.289 8.276 8.280 0.401 -0.045 0.451 56 I N 2.564 123.282 120.570 0.246 0.000 2.493 56 I HA 0.313 4.362 4.170 -0.202 0.000 0.279 56 I C -2.102 173.871 176.117 -0.241 0.000 1.045 56 I CA -3.258 58.009 61.300 -0.055 0.000 1.106 56 I CB 3.019 41.024 38.000 0.009 0.000 1.216 56 I HN -0.193 8.286 8.210 0.331 -0.071 0.459 57 P HA 0.167 3.979 4.420 -1.202 -0.114 0.268 57 P C 0.519 177.453 177.300 -0.611 0.000 1.204 57 P CA -0.467 62.045 63.100 -0.979 0.000 0.768 57 P CB 0.134 31.020 31.700 -1.358 0.000 0.842 58 S N 5.199 120.479 115.700 -0.699 0.000 2.359 58 S HA -0.538 3.470 4.470 -0.770 0.000 0.224 58 S C 0.699 175.077 174.600 -0.371 0.000 1.035 58 S CA 3.419 61.238 58.200 -0.634 0.000 1.018 58 S CB -0.165 62.650 63.200 -0.642 0.000 0.876 58 S HN 0.513 8.209 8.310 -0.787 0.143 0.448 59 N N -0.894 117.619 118.700 -0.313 0.000 2.149 59 N HA -0.248 4.380 4.740 -0.187 0.000 0.188 59 N C 0.911 176.324 175.510 -0.161 0.000 1.019 59 N CA 2.249 55.175 53.050 -0.207 0.000 0.857 59 N CB -0.799 37.570 38.487 -0.197 0.000 0.997 59 N HN 0.158 8.309 8.380 -0.381 0.000 0.426 60 Y N -1.716 118.437 120.300 -0.245 0.000 2.224 60 Y HA -0.201 4.370 4.550 0.036 0.000 0.289 60 Y C -0.106 175.732 175.900 -0.104 0.000 1.146 60 Y CA 2.099 60.124 58.100 -0.125 0.000 1.182 60 Y CB 0.470 38.781 38.460 -0.248 0.000 0.983 60 Y HN -0.401 7.852 8.280 -0.028 0.010 0.524 61 V N -8.955 110.966 119.914 0.011 0.000 3.177 61 V HA 0.727 5.012 4.120 0.093 -0.109 0.319 61 V C -1.165 174.901 176.094 -0.046 0.000 1.125 61 V CA -2.971 59.354 62.300 0.041 0.000 1.029 61 V CB 2.273 34.167 31.823 0.120 0.000 1.119 61 V HN -0.616 7.444 8.190 -0.074 0.086 0.452 62 T N -0.798 113.748 114.554 -0.014 0.000 2.560 62 T HA 0.232 4.544 4.350 -0.063 0.000 0.208 62 T C -1.498 173.202 174.700 0.001 0.000 0.757 62 T CA -1.864 60.213 62.100 -0.038 0.000 1.366 62 T CB 1.718 70.551 68.868 -0.058 0.000 1.689 62 T HN -0.008 8.215 8.240 0.030 0.035 0.447 63 E N -0.141 120.052 120.200 -0.013 0.000 2.249 63 E HA 0.037 4.397 4.350 0.017 0.000 0.280 63 E C -0.041 176.540 176.600 -0.031 0.000 1.016 63 E CA -0.616 55.779 56.400 -0.007 0.000 0.830 63 E CB 1.282 30.972 29.700 -0.016 0.000 1.081 63 E HN 0.066 8.409 8.360 -0.028 0.000 0.395 64 A N 7.084 129.876 122.820 -0.047 0.000 1.849 64 A HA -0.202 4.165 4.320 -0.093 -0.103 0.217 64 A C -0.498 177.040 177.584 -0.077 0.000 1.202 64 A CA 2.627 54.611 52.037 -0.088 0.000 0.629 64 A CB 0.300 19.211 19.000 -0.148 0.000 0.834 64 A HN 0.024 8.084 8.150 -0.038 0.067 0.447 65 E N -3.175 116.985 120.200 -0.067 0.000 2.458 65 E HA 0.101 4.422 4.350 -0.049 0.000 0.278 65 E C -2.059 174.517 176.600 -0.041 0.000 1.004 65 E CA -0.660 55.709 56.400 -0.051 0.000 0.823 65 E CB 2.862 32.532 29.700 -0.050 0.000 1.396 65 E HN -0.285 8.033 8.360 -0.070 0.000 0.463 66 D N 0.350 120.730 120.400 -0.033 0.000 2.358 66 D HA 0.307 4.931 4.640 -0.026 0.000 0.253 66 D C -1.103 175.184 176.300 -0.022 0.000 1.288 66 D CA 0.428 54.412 54.000 -0.026 0.000 0.950 66 D CB 0.281 41.066 40.800 -0.025 0.000 1.197 66 D HN 0.211 8.562 8.370 -0.032 0.000 0.550 67 S N 0.000 115.688 115.700 -0.020 0.000 2.498 67 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 67 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 67 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 67 S HN 0.000 8.297 8.310 -0.022 0.000 0.517