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 1s1n_1_A DATA FIRST_RESID 153 DATA SEQUENCE TGEEYIAVGD FTAQQVGDLT FKKGEILLVI EKKPDGWWIA KDAKGNEGLV DATA SEQUENCE PRTYLEPYSE 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 153 T HA 0.000 4.381 4.350 0.052 0.000 0.228 153 T C 0.000 174.742 174.700 0.070 0.000 1.109 153 T CA 0.000 62.132 62.100 0.053 0.000 1.349 153 T CB 0.000 68.895 68.868 0.045 0.000 0.612 154 G N 1.148 109.999 108.800 0.085 0.000 2.462 154 G HA2 -0.143 3.954 3.960 0.141 0.000 0.685 154 G HA3 -0.143 3.931 3.960 0.116 -0.044 0.685 154 G C -2.628 172.346 174.900 0.123 0.000 1.295 154 G CA -0.508 44.663 45.100 0.118 0.000 0.941 154 G HN -0.446 7.891 8.290 0.079 0.000 0.554 155 E N 0.002 120.305 120.200 0.171 0.000 2.359 155 E HA 0.360 4.768 4.350 0.095 0.000 0.266 155 E C -1.929 174.786 176.600 0.192 0.000 0.920 155 E CA -1.725 54.770 56.400 0.158 0.000 0.788 155 E CB 3.939 33.759 29.700 0.201 0.000 1.279 155 E HN -0.068 8.416 8.360 0.206 0.000 0.438 156 E N -0.160 120.097 120.200 0.096 0.000 2.199 156 E HA 0.559 5.161 4.350 0.196 -0.134 0.269 156 E C -1.569 175.053 176.600 0.038 0.000 0.899 156 E CA -1.281 55.192 56.400 0.122 0.000 0.772 156 E CB 2.376 32.110 29.700 0.056 0.000 1.155 156 E HN 0.223 8.594 8.360 0.019 0.000 0.408 157 Y N 0.058 120.313 120.300 -0.075 0.000 2.753 157 Y HA 0.568 5.178 4.550 -0.014 -0.069 0.324 157 Y C -0.827 174.995 175.900 -0.129 0.000 1.147 157 Y CA -1.499 56.548 58.100 -0.088 0.000 1.173 157 Y CB 4.617 42.971 38.460 -0.178 0.000 1.361 157 Y HN -0.034 8.421 8.280 0.291 0.000 0.545 158 I N -5.658 114.943 120.570 0.053 0.000 2.785 158 I HA 0.875 5.051 4.170 -0.128 -0.083 0.302 158 I C -2.164 173.895 176.117 -0.095 0.000 1.069 158 I CA -2.796 58.460 61.300 -0.074 0.000 1.045 158 I CB 4.804 42.759 38.000 -0.076 0.000 1.236 158 I HN 0.799 9.076 8.210 0.112 0.000 0.429 159 A N 1.183 123.898 122.820 -0.174 0.000 2.302 159 A HA 0.613 4.935 4.320 -0.248 -0.151 0.285 159 A C 0.091 177.661 177.584 -0.023 0.000 1.105 159 A CA -1.894 50.005 52.037 -0.231 0.000 0.816 159 A CB 1.733 20.422 19.000 -0.519 0.000 1.067 159 A HN 0.453 8.505 8.150 -0.163 0.000 0.489 160 V N -7.386 112.554 119.914 0.044 0.000 3.017 160 V HA 0.415 4.654 4.120 0.067 -0.079 0.354 160 V C -1.310 174.841 176.094 0.095 0.000 1.389 160 V CA -1.745 60.600 62.300 0.076 0.000 1.163 160 V CB -0.066 31.799 31.823 0.071 0.000 1.178 160 V HN -0.052 8.169 8.190 0.051 0.000 0.547 161 G N -0.434 108.467 108.800 0.168 0.000 2.660 161 G HA2 0.021 3.997 3.960 0.026 0.000 0.294 161 G HA3 0.021 4.024 3.960 0.071 0.000 0.294 161 G C -2.694 172.379 174.900 0.289 0.000 1.369 161 G CA -0.422 44.759 45.100 0.134 0.000 0.912 161 G HN -0.373 7.968 8.290 0.220 0.081 0.479 162 D N 1.031 121.516 120.400 0.142 0.000 2.485 162 D HA 0.128 5.014 4.640 0.151 -0.156 0.229 162 D C -1.331 174.968 176.300 -0.003 0.000 1.101 162 D CA -0.972 53.081 54.000 0.087 0.000 0.906 162 D CB 0.407 41.224 40.800 0.029 0.000 1.019 162 D HN -0.024 8.378 8.370 0.054 0.000 0.516 163 F N 5.677 125.349 119.950 -0.464 0.000 2.470 163 F HA 0.314 4.681 4.527 -0.266 0.000 0.329 163 F C -2.271 173.184 175.800 -0.575 0.000 1.072 163 F CA -1.285 56.391 58.000 -0.540 0.000 0.989 163 F CB 3.673 42.281 39.000 -0.654 0.000 1.193 163 F HN -0.459 7.554 8.300 -0.479 0.000 0.481 164 T N 4.440 118.219 114.554 -1.291 0.000 2.916 164 T HA 0.150 4.107 4.350 -0.655 0.000 0.292 164 T C -1.551 172.416 174.700 -1.222 0.000 1.064 164 T CA -1.280 60.270 62.100 -0.917 0.000 1.011 164 T CB 3.504 72.057 68.868 -0.525 0.000 1.152 164 T HN -0.113 7.089 8.240 -1.731 0.000 0.510 165 A N 1.763 124.225 122.820 -0.597 0.000 2.301 165 A HA 0.135 4.217 4.320 -0.397 0.000 0.312 165 A C -1.339 176.085 177.584 -0.266 0.000 1.182 165 A CA -0.385 51.430 52.037 -0.370 0.000 0.826 165 A CB 0.726 19.636 19.000 -0.150 0.000 1.134 165 A HN 0.019 7.922 8.150 -0.411 0.000 0.501 166 Q N 1.531 121.225 119.800 -0.177 0.000 2.391 166 Q HA 0.076 4.345 4.340 -0.118 0.000 0.243 166 Q C 0.035 175.999 176.000 -0.060 0.000 0.874 166 Q CA 1.030 56.771 55.803 -0.104 0.000 0.950 166 Q CB 0.862 29.565 28.738 -0.059 0.000 1.103 166 Q HN 0.515 8.711 8.270 -0.124 0.000 0.544 167 Q N -1.249 118.525 119.800 -0.044 0.000 2.712 167 Q HA 0.238 4.555 4.340 -0.038 0.000 0.267 167 Q C -1.161 174.816 176.000 -0.037 0.000 1.062 167 Q CA -1.133 54.647 55.803 -0.039 0.000 0.888 167 Q CB 1.632 30.344 28.738 -0.043 0.000 1.374 167 Q HN -0.294 7.954 8.270 -0.035 0.000 0.498 168 V N -0.154 119.739 119.914 -0.035 0.000 2.785 168 V HA -0.017 4.090 4.120 -0.021 0.000 0.300 168 V C 1.094 177.173 176.094 -0.025 0.000 1.062 168 V CA 0.870 63.155 62.300 -0.025 0.000 1.029 168 V CB 0.224 32.033 31.823 -0.022 0.000 1.024 168 V HN 0.153 8.320 8.190 -0.037 0.000 0.477 169 G N 6.095 114.891 108.800 -0.006 0.000 2.604 169 G HA2 -0.295 3.672 3.960 0.011 0.000 0.205 169 G HA3 -0.295 3.650 3.960 -0.026 0.000 0.205 169 G C -1.092 173.834 174.900 0.043 0.000 1.186 169 G CA -0.244 44.857 45.100 0.002 0.000 0.753 169 G HN 0.440 8.730 8.290 0.001 0.000 0.526 170 D N 1.550 121.981 120.400 0.052 0.000 2.377 170 D HA 0.014 5.021 4.640 0.214 -0.239 0.245 170 D C -0.540 175.834 176.300 0.124 0.000 1.196 170 D CA 1.540 55.633 54.000 0.154 0.000 0.962 170 D CB 0.896 41.840 40.800 0.240 0.000 1.127 170 D HN -0.370 7.937 8.370 0.016 0.073 0.471 171 L N -1.473 119.868 121.223 0.197 0.000 2.235 171 L HA 0.309 4.686 4.340 0.062 0.000 0.260 171 L C -1.065 175.802 176.870 -0.004 0.000 1.025 171 L CA -1.384 53.533 54.840 0.129 0.000 0.836 171 L CB 3.127 45.325 42.059 0.232 0.000 1.395 171 L HN 0.006 8.439 8.230 0.338 0.000 0.443 172 T N 1.512 116.043 114.554 -0.038 0.000 2.912 172 T HA 0.339 4.600 4.350 -0.430 -0.169 0.326 172 T C -0.872 173.787 174.700 -0.068 0.000 1.080 172 T CA -0.184 61.795 62.100 -0.201 0.000 1.000 172 T CB -0.284 68.484 68.868 -0.167 0.000 1.008 172 T HN 0.051 8.312 8.240 0.035 0.000 0.473 173 F N 4.170 124.162 119.950 0.070 0.000 2.594 173 F HA 0.529 5.181 4.527 0.038 -0.102 0.335 173 F C -2.633 173.203 175.800 0.060 0.000 1.058 173 F CA -3.313 54.726 58.000 0.065 0.000 0.981 173 F CB 3.142 42.194 39.000 0.087 0.000 1.289 173 F HN 0.018 7.704 8.300 -1.024 0.000 0.490 174 K N -1.056 119.563 120.400 0.364 0.000 2.316 174 K HA 0.362 4.899 4.320 0.191 -0.103 0.251 174 K C -0.887 175.851 176.600 0.230 0.000 0.934 174 K CA -2.142 54.284 56.287 0.231 0.000 0.802 174 K CB 3.442 36.006 32.500 0.107 0.000 1.171 174 K HN 0.131 8.898 8.250 0.340 -0.312 0.426 175 K N 3.626 124.137 120.400 0.186 0.000 2.007 175 K HA -0.404 4.001 4.320 0.135 -0.004 0.229 175 K C 0.322 176.969 176.600 0.078 0.000 1.282 175 K CA 0.974 57.332 56.287 0.118 0.000 1.456 175 K CB -1.894 30.649 32.500 0.072 0.000 0.818 175 K HN 0.575 8.952 8.250 0.176 -0.022 0.433 176 G N 3.118 111.960 108.800 0.070 0.000 2.618 176 G HA2 -0.344 3.699 3.960 0.025 0.000 0.180 176 G HA3 -0.344 3.638 3.960 0.036 0.000 0.180 176 G C -2.020 172.884 174.900 0.008 0.000 1.092 176 G CA -0.345 44.776 45.100 0.034 0.000 0.856 176 G HN 0.202 8.427 8.290 0.085 0.116 0.496 177 E N -2.958 117.238 120.200 -0.006 0.000 2.393 177 E HA 0.381 4.698 4.350 -0.055 0.000 0.265 177 E C -1.730 174.803 176.600 -0.111 0.000 0.941 177 E CA -2.585 53.792 56.400 -0.038 0.000 0.801 177 E CB 2.720 32.436 29.700 0.026 0.000 1.313 177 E HN -0.630 7.731 8.360 0.002 0.000 0.435 178 I N -0.135 120.347 120.570 -0.147 0.000 2.353 178 I HA 0.181 4.330 4.170 -0.231 -0.117 0.293 178 I C -0.922 175.130 176.117 -0.109 0.000 0.992 178 I CA -1.304 59.875 61.300 -0.201 0.000 1.268 178 I CB -0.456 37.365 38.000 -0.298 0.000 1.387 178 I HN 0.293 8.433 8.210 -0.117 0.000 0.478 179 L N 3.779 124.943 121.223 -0.099 0.000 2.279 179 L HA 0.724 5.172 4.340 -0.031 -0.127 0.262 179 L C -1.506 175.363 176.870 -0.002 0.000 1.019 179 L CA -1.967 52.837 54.840 -0.059 0.000 0.823 179 L CB 3.960 45.938 42.059 -0.134 0.000 1.358 179 L HN 0.526 8.586 8.230 -0.108 0.106 0.432 180 L N -1.071 120.165 121.223 0.022 0.000 2.319 180 L HA 0.755 5.297 4.340 0.099 -0.143 0.267 180 L C -1.664 175.244 176.870 0.064 0.000 1.011 180 L CA -1.899 52.981 54.840 0.067 0.000 0.818 180 L CB 4.252 46.348 42.059 0.061 0.000 1.316 180 L HN 0.126 8.268 8.230 0.018 0.099 0.432 181 V N 2.398 122.374 119.914 0.104 0.000 2.656 181 V HA 0.238 4.406 4.120 0.080 0.000 0.307 181 V C -1.823 174.383 176.094 0.187 0.000 1.051 181 V CA -0.662 61.699 62.300 0.101 0.000 0.893 181 V CB 3.002 34.803 31.823 -0.036 0.000 0.999 181 V HN 0.622 8.984 8.190 0.149 -0.083 0.426 182 I N 6.511 127.203 120.570 0.204 0.000 2.649 182 I HA 0.169 4.435 4.170 0.160 0.000 0.275 182 I C -1.723 174.478 176.117 0.139 0.000 1.180 182 I CA -0.309 61.087 61.300 0.159 0.000 1.049 182 I CB 0.806 38.871 38.000 0.108 0.000 1.234 182 I HN 0.186 8.428 8.210 0.220 0.101 0.506 183 E N 4.830 125.104 120.200 0.123 0.000 5.920 183 E HA -0.096 4.209 4.350 -0.075 0.000 0.547 183 E C -2.301 174.088 176.600 -0.351 0.000 1.264 183 E CA 0.040 56.408 56.400 -0.054 0.000 2.989 183 E CB 1.582 31.263 29.700 -0.032 0.000 0.795 183 E HN -0.248 8.235 8.360 0.204 0.000 0.269 184 K N 1.207 121.223 120.400 -0.640 0.000 2.265 184 K HA 0.144 2.672 4.320 -2.987 0.000 0.267 184 K C -1.241 174.681 176.600 -1.130 0.000 0.994 184 K CA -1.791 53.635 56.287 -1.435 0.000 0.860 184 K CB 1.022 32.999 32.500 -0.873 0.000 1.099 184 K HN 0.200 8.212 8.250 -0.396 0.000 0.448 185 K N 5.217 124.616 120.400 -1.669 0.000 4.678 185 K HA -0.287 3.969 4.320 -0.390 -0.170 0.256 185 K C -1.019 175.420 176.600 -0.268 0.000 0.721 185 K CA 0.448 56.381 56.287 -0.590 0.000 0.722 185 K CB -1.332 31.112 32.500 -0.093 0.000 2.169 185 K HN 0.430 6.454 8.250 -3.710 0.000 0.381 186 P HA -0.100 4.257 4.420 -0.104 0.000 0.213 186 P C -0.499 176.796 177.300 -0.008 0.000 1.170 186 P CA 1.479 64.531 63.100 -0.082 0.000 0.889 186 P CB 0.374 32.044 31.700 -0.049 0.000 0.782 187 D N -6.355 114.091 120.400 0.075 0.000 2.563 187 D HA 0.005 4.696 4.640 0.085 0.000 0.237 187 D C 0.469 176.889 176.300 0.200 0.000 1.282 187 D CA -0.872 53.220 54.000 0.153 0.000 0.816 187 D CB 1.262 42.186 40.800 0.206 0.000 1.066 187 D HN 0.068 8.502 8.370 0.106 0.000 0.501 188 G N -1.251 107.575 108.800 0.043 0.000 2.380 188 G HA2 -0.206 3.584 3.960 -0.284 0.000 0.197 188 G HA3 -0.206 3.325 3.960 -0.715 0.000 0.197 188 G C -1.361 173.297 174.900 -0.404 0.000 1.001 188 G CA -0.221 44.677 45.100 -0.336 0.000 0.668 188 G HN -0.172 8.027 8.290 0.026 0.107 0.483 189 W N 0.091 121.450 121.300 0.098 0.000 2.639 189 W HA 0.352 5.312 4.660 0.278 -0.133 0.347 189 W C -0.853 175.768 176.519 0.170 0.000 1.067 189 W CA 0.065 57.524 57.345 0.189 0.000 1.218 189 W CB 3.041 32.558 29.460 0.095 0.000 1.393 189 W HN -0.852 7.757 8.180 0.510 -0.123 0.557 190 W N -1.870 119.510 121.300 0.133 0.000 2.820 190 W HA 0.337 5.280 4.660 0.042 -0.258 0.350 190 W C -0.931 175.642 176.519 0.090 0.000 1.116 190 W CA -1.894 55.478 57.345 0.045 0.000 1.146 190 W CB 3.260 32.680 29.460 -0.068 0.000 1.433 190 W HN 0.938 9.488 8.180 0.615 0.000 0.561 191 I N 1.012 121.735 120.570 0.255 0.000 2.306 191 I HA 0.541 5.011 4.170 0.200 -0.180 0.288 191 I C -0.305 175.914 176.117 0.170 0.000 1.036 191 I CA -2.847 58.563 61.300 0.185 0.000 1.221 191 I CB -1.253 36.817 38.000 0.116 0.000 1.385 191 I HN -0.471 7.764 8.210 0.225 0.109 0.472 192 A N 8.475 131.394 122.820 0.165 0.000 2.298 192 A HA 0.443 4.910 4.320 0.106 -0.083 0.302 192 A C -1.546 176.099 177.584 0.103 0.000 1.177 192 A CA -1.717 50.389 52.037 0.115 0.000 0.912 192 A CB 2.874 21.920 19.000 0.077 0.000 1.331 192 A HN 0.444 8.620 8.150 0.193 0.089 0.504 193 K N -3.236 117.212 120.400 0.079 0.000 2.480 193 K HA 0.800 5.324 4.320 0.083 -0.155 0.258 193 K C -1.237 175.401 176.600 0.063 0.000 0.990 193 K CA -1.672 54.658 56.287 0.072 0.000 0.857 193 K CB 4.065 36.601 32.500 0.060 0.000 1.384 193 K HN -0.110 8.081 8.250 0.060 0.095 0.446 194 D N 0.942 121.379 120.400 0.063 0.000 2.723 194 D HA 0.340 5.006 4.640 0.043 0.000 0.247 194 D C -0.980 175.340 176.300 0.034 0.000 1.134 194 D CA -1.624 52.409 54.000 0.055 0.000 1.099 194 D CB 2.065 42.915 40.800 0.083 0.000 1.287 194 D HN 0.068 8.475 8.370 0.063 0.000 0.634 195 A N -2.669 120.168 122.820 0.027 0.000 3.012 195 A HA 0.151 4.479 4.320 0.014 0.000 0.295 195 A C -0.816 176.780 177.584 0.020 0.000 1.338 195 A CA -0.094 51.952 52.037 0.016 0.000 0.981 195 A CB -1.014 17.988 19.000 0.003 0.000 1.091 195 A HN 0.197 8.368 8.150 0.035 0.000 0.602 196 K N -1.196 119.220 120.400 0.027 0.000 2.493 196 K HA 0.168 4.500 4.320 0.020 0.000 0.201 196 K C 0.527 177.142 176.600 0.024 0.000 1.355 196 K CA 0.108 56.410 56.287 0.025 0.000 0.953 196 K CB 1.619 34.136 32.500 0.028 0.000 1.316 196 K HN -0.216 8.172 8.250 0.033 -0.118 0.522 197 G N -1.631 107.187 108.800 0.029 0.000 2.905 197 G HA2 -0.253 3.723 3.960 0.028 0.000 0.196 197 G HA3 -0.253 3.722 3.960 0.025 0.000 0.196 197 G C -1.446 173.475 174.900 0.035 0.000 1.044 197 G CA 0.031 45.148 45.100 0.029 0.000 0.778 197 G HN 0.116 8.690 8.290 0.034 -0.263 0.474 198 N N 0.705 119.428 118.700 0.038 0.000 2.371 198 N HA -0.154 4.609 4.740 0.039 0.000 0.243 198 N C -1.973 173.572 175.510 0.059 0.000 1.287 198 N CA -0.488 52.589 53.050 0.044 0.000 0.911 198 N CB 0.894 39.407 38.487 0.043 0.000 1.142 198 N HN 0.096 8.498 8.380 0.036 0.000 0.451 199 E N -1.689 118.548 120.200 0.062 0.000 2.288 199 E HA 0.293 4.780 4.350 0.090 -0.083 0.268 199 E C -1.453 175.202 176.600 0.092 0.000 0.885 199 E CA -1.530 54.918 56.400 0.080 0.000 0.767 199 E CB 3.539 33.281 29.700 0.070 0.000 1.220 199 E HN 0.053 8.445 8.360 0.054 0.000 0.427 200 G N 0.462 109.337 108.800 0.125 0.000 3.166 200 G HA2 0.470 4.612 3.960 0.109 0.000 0.267 200 G HA3 0.470 4.536 3.960 0.177 0.000 0.267 200 G C -2.122 172.886 174.900 0.179 0.000 1.256 200 G CA -1.011 44.177 45.100 0.146 0.000 0.859 200 G HN 0.517 8.768 8.290 0.135 0.121 0.590 201 L N 0.774 122.128 121.223 0.219 0.000 2.324 201 L HA 0.630 5.334 4.340 0.288 -0.192 0.274 201 L C -0.551 176.622 176.870 0.506 0.000 1.012 201 L CA -0.850 54.157 54.840 0.279 0.000 0.859 201 L CB 0.901 43.010 42.059 0.084 0.000 1.224 201 L HN -0.211 8.149 8.230 0.216 0.000 0.429 202 V N -2.097 118.128 119.914 0.518 0.000 2.864 202 V HA 0.684 5.205 4.120 0.668 0.000 0.314 202 V C -2.430 173.824 176.094 0.266 0.000 1.073 202 V CA -4.166 58.432 62.300 0.497 0.000 0.956 202 V CB 2.490 34.472 31.823 0.265 0.000 1.023 202 V HN 0.185 8.618 8.190 0.405 0.000 0.435 203 P HA 0.546 4.799 4.420 -0.594 -0.190 0.282 203 P C -0.948 176.067 177.300 -0.474 0.000 1.287 203 P CA -0.662 62.126 63.100 -0.521 0.000 0.792 203 P CB 1.729 32.967 31.700 -0.770 0.000 1.163 204 R N -1.284 118.890 120.500 -0.544 0.000 2.123 204 R HA 0.056 3.820 4.340 -0.960 0.000 0.209 204 R C 1.809 177.787 176.300 -0.536 0.000 1.078 204 R CA 0.636 56.299 56.100 -0.728 0.000 1.028 204 R CB 1.183 31.101 30.300 -0.637 0.000 0.939 204 R HN 0.019 8.021 8.270 -0.446 0.000 0.463 205 T N -0.279 113.943 114.554 -0.554 0.000 2.684 205 T HA -0.379 3.638 4.350 -0.555 0.000 0.259 205 T C 0.511 174.748 174.700 -0.773 0.000 1.086 205 T CA 3.378 65.027 62.100 -0.751 0.000 1.155 205 T CB -0.485 67.710 68.868 -1.121 0.000 0.848 205 T HN 0.216 8.146 8.240 -0.516 0.000 0.464 206 Y N -1.245 118.951 120.300 -0.174 0.000 2.764 206 Y HA 0.254 4.756 4.550 -0.079 0.000 0.350 206 Y C -2.033 173.769 175.900 -0.163 0.000 0.982 206 Y CA -1.849 56.186 58.100 -0.108 0.000 1.431 206 Y CB -0.843 37.602 38.460 -0.024 0.000 1.326 206 Y HN -0.536 7.435 8.280 -0.506 0.005 0.550 207 L N 1.304 122.444 121.223 -0.138 0.000 2.409 207 L HA 0.685 5.127 4.340 -0.135 -0.182 0.272 207 L C -2.131 174.742 176.870 0.004 0.000 0.980 207 L CA -0.685 54.054 54.840 -0.169 0.000 0.826 207 L CB 4.180 45.962 42.059 -0.463 0.000 1.268 207 L HN 0.316 8.351 8.230 -0.197 0.076 0.407 208 E N 3.582 123.844 120.200 0.103 0.000 2.238 208 E HA 0.636 5.059 4.350 0.121 0.000 0.267 208 E C -2.484 174.180 176.600 0.106 0.000 0.887 208 E CA -3.599 52.874 56.400 0.121 0.000 0.769 208 E CB 2.612 32.347 29.700 0.060 0.000 1.187 208 E HN 0.509 8.909 8.360 0.067 0.000 0.416 209 P HA -0.128 3.748 4.420 -0.907 0.000 0.270 209 P C -1.312 175.928 177.300 -0.100 0.000 1.227 209 P CA 0.151 63.007 63.100 -0.407 0.000 0.788 209 P CB 0.753 32.212 31.700 -0.401 0.000 0.926 210 Y N 0.489 120.635 120.300 -0.257 0.000 2.630 210 Y HA 0.184 4.672 4.550 -0.103 0.000 0.337 210 Y C -0.552 175.279 175.900 -0.116 0.000 1.051 210 Y CA -1.262 56.756 58.100 -0.136 0.000 1.121 210 Y CB 3.331 41.732 38.460 -0.099 0.000 1.299 210 Y HN -0.447 7.728 8.280 -0.175 0.000 0.498 211 S N 3.581 118.631 115.700 -1.084 0.000 2.497 211 S HA 0.096 4.347 4.470 -0.366 0.000 0.176 211 S C -0.655 173.595 174.600 -0.584 0.000 1.445 211 S CA -1.214 56.584 58.200 -0.671 0.000 1.092 211 S CB -1.188 61.669 63.200 -0.572 0.000 1.216 211 S HN 0.274 7.116 8.310 -2.446 0.000 0.486 212 E N 0.000 120.092 120.200 -0.180 0.000 2.725 212 E HA 0.000 4.533 4.350 0.305 0.000 0.291 212 E CA 0.000 56.444 56.400 0.072 0.000 0.976 212 E CB 0.000 29.724 29.700 0.040 0.000 0.812 212 E HN 0.000 8.234 8.360 -0.131 0.047 0.440