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 2rna_1_A DATA FIRST_RESID 169 DATA SEQUENCE GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE DATA SEQUENCE GYAPSSYLVE KSPN 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 169 G HA2 0.000 nan 3.960 nan 0.000 0.244 169 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 169 G C 0.000 174.889 174.900 -0.018 0.000 0.946 169 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 170 S N 0.201 115.886 115.700 -0.025 0.000 3.040 170 S HA 0.163 4.608 4.470 -0.041 0.000 0.135 170 S C -2.305 172.270 174.600 -0.041 0.000 0.857 170 S CA -0.396 57.785 58.200 -0.033 0.000 0.850 170 S CB 1.292 64.480 63.200 -0.021 0.000 1.514 170 S HN -0.262 8.033 8.310 -0.025 0.000 0.622 171 P HA 0.161 4.556 4.420 -0.042 0.000 0.275 171 P C -0.667 176.588 177.300 -0.076 0.000 1.276 171 P CA -0.106 62.961 63.100 -0.055 0.000 0.782 171 P CB 0.326 31.992 31.700 -0.055 0.000 0.851 172 E N 0.317 120.478 120.200 -0.065 0.000 2.826 172 E HA -0.557 3.753 4.350 -0.067 0.000 0.239 172 E C -0.342 176.182 176.600 -0.127 0.000 0.999 172 E CA 2.165 58.518 56.400 -0.079 0.000 1.650 172 E CB -0.634 29.027 29.700 -0.065 0.000 1.543 172 E HN 0.361 8.693 8.360 -0.048 0.000 0.437 173 E N -0.575 119.538 120.200 -0.144 0.000 2.398 173 E HA -0.166 4.144 4.350 -0.224 -0.095 0.263 173 E C -0.900 175.565 176.600 -0.225 0.000 1.046 173 E CA 0.593 56.868 56.400 -0.208 0.000 0.908 173 E CB 0.596 30.157 29.700 -0.231 0.000 0.963 173 E HN -0.128 8.134 8.360 -0.120 0.027 0.431 174 T N -0.086 114.309 114.554 -0.265 0.000 2.653 174 T HA 0.189 4.416 4.350 -0.205 0.000 0.306 174 T C -2.394 172.193 174.700 -0.188 0.000 1.426 174 T CA -1.400 60.574 62.100 -0.210 0.000 1.008 174 T CB 1.606 70.388 68.868 -0.143 0.000 1.692 174 T HN -0.316 7.748 8.240 -0.294 0.000 0.483 175 L N -0.291 120.886 121.223 -0.078 0.000 2.333 175 L HA 0.901 5.469 4.340 0.051 -0.197 0.269 175 L C -1.177 175.735 176.870 0.071 0.000 1.010 175 L CA -1.430 53.425 54.840 0.025 0.000 0.818 175 L CB 2.858 44.959 42.059 0.069 0.000 1.306 175 L HN 0.053 8.246 8.230 -0.060 0.000 0.430 176 V N -4.632 115.374 119.914 0.152 0.000 3.040 176 V HA 0.943 5.336 4.120 0.188 -0.159 0.312 176 V C -1.673 174.561 176.094 0.233 0.000 1.115 176 V CA -3.102 59.325 62.300 0.212 0.000 0.998 176 V CB 3.739 35.738 31.823 0.293 0.000 1.042 176 V HN 0.062 8.368 8.190 0.193 0.000 0.433 177 I N -0.168 120.528 120.570 0.210 0.000 2.436 177 I HA 0.422 4.886 4.170 0.209 -0.169 0.289 177 I C -1.550 174.685 176.117 0.197 0.000 1.010 177 I CA -1.811 59.599 61.300 0.185 0.000 1.098 177 I CB 3.369 41.434 38.000 0.108 0.000 1.266 177 I HN -0.230 8.102 8.210 0.204 0.000 0.434 178 A N 6.562 129.522 122.820 0.234 0.000 2.350 178 A HA 0.293 4.883 4.320 0.245 -0.123 0.293 178 A C -0.049 177.606 177.584 0.118 0.000 1.231 178 A CA -0.807 51.365 52.037 0.226 0.000 0.883 178 A CB 0.411 19.580 19.000 0.281 0.000 1.133 178 A HN 0.178 8.493 8.150 0.275 0.000 0.533 179 L N 4.679 125.933 121.223 0.051 0.000 2.046 179 L HA -0.249 3.962 4.340 -0.214 0.000 0.208 179 L C 0.396 176.998 176.870 -0.447 0.000 1.077 179 L CA 2.898 57.596 54.840 -0.237 0.000 0.747 179 L CB 0.293 42.151 42.059 -0.335 0.000 0.896 179 L HN 0.087 8.394 8.230 0.128 0.000 0.432 180 Y N -5.169 115.245 120.300 0.190 0.000 2.562 180 Y HA 0.054 4.689 4.550 0.141 0.000 0.343 180 Y C -1.138 174.889 175.900 0.212 0.000 1.025 180 Y CA -1.621 56.593 58.100 0.191 0.000 1.082 180 Y CB 2.172 40.772 38.460 0.233 0.000 1.264 180 Y HN -0.978 7.482 8.280 0.299 0.000 0.478 181 D N 1.849 122.454 120.400 0.343 0.000 2.367 181 D HA -0.112 4.670 4.640 0.236 0.000 0.255 181 D C -1.255 175.227 176.300 0.304 0.000 1.300 181 D CA 0.207 54.364 54.000 0.261 0.000 0.959 181 D CB -0.427 40.487 40.800 0.191 0.000 1.064 181 D HN 0.144 8.728 8.370 0.355 0.000 0.509 182 Y N 8.009 128.382 120.300 0.123 0.000 2.385 182 Y HA 0.151 4.724 4.550 0.039 0.000 0.341 182 Y C -2.232 173.684 175.900 0.027 0.000 0.965 182 Y CA -2.205 55.925 58.100 0.051 0.000 1.180 182 Y CB 1.405 39.869 38.460 0.006 0.000 1.139 182 Y HN -0.484 8.004 8.280 0.346 0.000 0.502 183 Q N 7.309 127.239 119.800 0.216 0.000 2.230 183 Q HA 0.272 4.554 4.340 -0.096 0.000 0.253 183 Q C -1.088 174.823 176.000 -0.150 0.000 0.919 183 Q CA -0.434 55.358 55.803 -0.018 0.000 0.908 183 Q CB 1.722 30.494 28.738 0.057 0.000 1.245 183 Q HN 0.467 8.979 8.270 0.403 0.000 0.437 184 T N 5.452 119.860 114.554 -0.243 0.000 2.927 184 T HA 0.228 4.481 4.350 -0.161 0.000 0.286 184 T C -1.341 173.302 174.700 -0.095 0.000 1.040 184 T CA -1.296 60.670 62.100 -0.223 0.000 1.010 184 T CB 1.036 69.692 68.868 -0.353 0.000 1.177 184 T HN 0.132 8.247 8.240 -0.208 0.000 0.546 185 N N 0.716 119.376 118.700 -0.066 0.000 2.240 185 N HA 0.266 4.985 4.740 -0.035 0.000 0.240 185 N C -2.048 173.437 175.510 -0.042 0.000 1.277 185 N CA 0.289 53.316 53.050 -0.039 0.000 0.873 185 N CB 0.854 39.331 38.487 -0.016 0.000 1.222 185 N HN 0.113 8.450 8.380 -0.072 0.000 0.507 186 D N -1.433 118.931 120.400 -0.061 0.000 2.645 186 D HA 0.257 4.871 4.640 -0.043 0.000 0.228 186 D C -1.133 175.129 176.300 -0.063 0.000 1.148 186 D CA -1.856 52.111 54.000 -0.056 0.000 0.860 186 D CB 1.912 42.675 40.800 -0.062 0.000 1.548 186 D HN -0.444 7.876 8.370 -0.083 0.000 0.460 187 P HA -0.032 4.361 4.420 -0.045 0.000 0.237 187 P C -0.514 176.731 177.300 -0.091 0.000 1.178 187 P CA 1.143 64.208 63.100 -0.058 0.000 0.766 187 P CB 0.939 32.609 31.700 -0.050 0.000 0.876 188 Q N -3.929 115.814 119.800 -0.094 0.000 2.163 188 Q HA -0.131 4.091 4.340 -0.197 0.000 0.198 188 Q C 0.472 176.377 176.000 -0.158 0.000 0.954 188 Q CA 1.377 57.101 55.803 -0.131 0.000 0.851 188 Q CB 0.300 29.020 28.738 -0.030 0.000 0.928 188 Q HN 0.144 8.289 8.270 -0.075 0.081 0.459 189 E N -1.241 118.893 120.200 -0.109 0.000 2.283 189 E HA 0.169 4.723 4.350 -0.055 -0.237 0.271 189 E C -0.834 175.677 176.600 -0.148 0.000 1.031 189 E CA -0.942 55.387 56.400 -0.118 0.000 0.868 189 E CB 1.497 31.091 29.700 -0.176 0.000 1.094 189 E HN -0.762 7.536 8.360 -0.103 0.000 0.401 190 L N 2.852 123.979 121.223 -0.161 0.000 2.296 190 L HA 0.212 4.488 4.340 -0.107 0.000 0.286 190 L C -1.218 175.506 176.870 -0.243 0.000 1.023 190 L CA -1.343 53.398 54.840 -0.166 0.000 0.812 190 L CB 2.637 44.593 42.059 -0.171 0.000 1.223 190 L HN -0.072 8.076 8.230 -0.136 0.000 0.421 191 A N 5.434 128.150 122.820 -0.174 0.000 2.520 191 A HA -0.045 4.130 4.320 -0.242 0.000 0.245 191 A C -0.872 176.639 177.584 -0.122 0.000 1.072 191 A CA 0.362 52.303 52.037 -0.159 0.000 0.761 191 A CB 0.429 19.384 19.000 -0.075 0.000 1.004 191 A HN 0.207 8.292 8.150 -0.109 0.000 0.499 192 L N 2.623 123.795 121.223 -0.086 0.000 2.342 192 L HA 0.375 4.752 4.340 0.062 0.000 0.271 192 L C -0.450 176.534 176.870 0.190 0.000 1.008 192 L CA -1.380 53.488 54.840 0.047 0.000 0.818 192 L CB 2.414 44.496 42.059 0.038 0.000 1.296 192 L HN 0.131 8.289 8.230 -0.119 0.000 0.427 193 R N -1.556 119.117 120.500 0.289 0.000 2.740 193 R HA 0.486 5.174 4.340 0.167 -0.247 0.282 193 R C -0.044 176.366 176.300 0.183 0.000 0.969 193 R CA -2.462 53.756 56.100 0.197 0.000 0.918 193 R CB 2.299 32.685 30.300 0.143 0.000 1.175 193 R HN -0.383 8.163 8.270 0.460 0.000 0.464 194 C N 4.025 123.407 119.300 0.136 0.000 2.648 194 C HA -0.186 4.532 4.460 0.096 -0.201 0.419 194 C C 0.876 175.903 174.990 0.062 0.000 1.352 194 C CA 1.474 60.548 59.018 0.093 0.000 1.816 194 C CB 0.210 27.994 27.740 0.073 0.000 2.598 194 C HN 0.353 8.661 8.230 0.131 0.000 0.598 195 D N 5.810 126.237 120.400 0.045 0.000 2.439 195 D HA -0.458 4.193 4.640 0.018 0.000 0.172 195 D C -1.198 175.123 176.300 0.034 0.000 1.026 195 D CA 2.271 56.288 54.000 0.028 0.000 1.043 195 D CB -0.458 40.350 40.800 0.014 0.000 1.098 195 D HN 0.372 8.766 8.370 0.040 0.000 0.467 196 E N 0.124 120.359 120.200 0.058 0.000 2.349 196 E HA 0.024 4.346 4.350 -0.047 0.000 0.262 196 E C -1.771 174.847 176.600 0.030 0.000 1.088 196 E CA -0.494 55.908 56.400 0.002 0.000 0.899 196 E CB 1.651 31.349 29.700 -0.004 0.000 1.044 196 E HN -0.531 7.661 8.360 0.092 0.223 0.420 197 E N -0.101 120.015 120.200 -0.140 0.000 2.339 197 E HA 0.817 5.443 4.350 0.195 -0.159 0.262 197 E C -1.109 175.287 176.600 -0.339 0.000 0.934 197 E CA -1.790 54.590 56.400 -0.032 0.000 0.802 197 E CB 3.661 33.369 29.700 0.014 0.000 1.275 197 E HN -0.134 8.081 8.360 -0.242 0.000 0.427 198 Y N -5.070 115.301 120.300 0.119 0.000 2.644 198 Y HA 0.185 4.806 4.550 0.118 0.000 0.338 198 Y C -1.336 174.698 175.900 0.223 0.000 1.119 198 Y CA -0.920 57.265 58.100 0.142 0.000 1.060 198 Y CB 3.930 42.466 38.460 0.127 0.000 1.294 198 Y HN -0.005 8.470 8.280 0.326 0.000 0.472 199 Y N 0.539 120.944 120.300 0.175 0.000 2.365 199 Y HA 0.103 4.677 4.550 0.040 0.000 0.340 199 Y C -0.755 175.172 175.900 0.044 0.000 1.016 199 Y CA -0.156 57.987 58.100 0.073 0.000 1.196 199 Y CB 0.466 38.956 38.460 0.049 0.000 1.167 199 Y HN 0.594 9.163 8.280 0.482 0.000 0.509 200 L N 5.424 126.623 121.223 -0.040 0.000 2.290 200 L HA 0.210 4.634 4.340 -0.096 -0.142 0.284 200 L C -1.206 175.556 176.870 -0.181 0.000 1.078 200 L CA -0.377 54.369 54.840 -0.156 0.000 0.815 200 L CB 0.755 42.619 42.059 -0.325 0.000 1.162 200 L HN 0.987 9.037 8.230 -0.134 0.100 0.435 201 L N 7.015 128.160 121.223 -0.131 0.000 2.379 201 L HA 0.110 4.392 4.340 -0.097 0.000 0.190 201 L C 0.020 176.819 176.870 -0.118 0.000 1.111 201 L CA 1.836 56.621 54.840 -0.092 0.000 0.820 201 L CB 0.813 42.864 42.059 -0.015 0.000 1.046 201 L HN -0.106 8.059 8.230 -0.110 0.000 0.485 202 D N -1.891 118.447 120.400 -0.104 0.000 2.443 202 D HA 0.133 4.741 4.640 -0.053 0.000 0.221 202 D C -0.506 175.656 176.300 -0.230 0.000 1.097 202 D CA -0.508 53.451 54.000 -0.069 0.000 0.865 202 D CB 0.763 41.613 40.800 0.083 0.000 1.034 202 D HN -0.266 8.062 8.370 -0.070 0.000 0.511 203 S N 5.295 120.844 115.700 -0.251 0.000 2.505 203 S HA 0.073 4.075 4.470 -0.779 0.000 0.216 203 S C 1.742 176.409 174.600 0.113 0.000 1.018 203 S CA 1.587 59.602 58.200 -0.309 0.000 0.911 203 S CB 0.978 63.956 63.200 -0.369 0.000 0.818 203 S HN 0.297 8.508 8.310 -0.165 0.000 0.497 204 S N 3.030 118.770 115.700 0.066 0.000 2.442 204 S HA -0.204 4.316 4.470 0.083 0.000 0.236 204 S C 0.405 175.070 174.600 0.108 0.000 1.007 204 S CA 1.419 59.669 58.200 0.084 0.000 0.965 204 S CB 0.153 63.381 63.200 0.047 0.000 0.773 204 S HN 0.033 8.351 8.310 0.013 0.000 0.504 205 E N -1.557 118.739 120.200 0.159 0.000 2.770 205 E HA -0.276 4.101 4.350 0.045 0.000 0.290 205 E C -0.116 176.440 176.600 -0.074 0.000 1.195 205 E CA 1.647 58.110 56.400 0.106 0.000 1.123 205 E CB 0.410 30.322 29.700 0.353 0.000 1.152 205 E HN -0.479 7.936 8.360 0.173 0.048 0.473 206 I N -0.993 119.369 120.570 -0.347 0.000 5.183 206 I HA 0.011 4.010 4.170 -0.285 0.000 0.343 206 I C -0.423 175.376 176.117 -0.531 0.000 1.230 206 I CA 0.704 61.717 61.300 -0.479 0.000 1.473 206 I CB 0.343 37.980 38.000 -0.604 0.000 1.569 206 I HN 0.394 8.352 8.210 -0.419 0.000 0.544 207 H N 0.638 119.676 119.070 -0.053 0.000 2.415 207 H HA 0.033 4.444 4.556 -0.242 0.000 0.320 207 H C -0.517 174.576 175.328 -0.392 0.000 1.253 207 H CA 0.348 56.306 56.048 -0.150 0.000 1.883 207 H CB 0.324 30.123 29.762 0.062 0.000 1.527 207 H HN -0.277 7.574 8.280 -0.715 0.000 0.633 208 W N -1.247 120.102 121.300 0.083 0.000 2.619 208 W HA 0.060 4.710 4.660 0.050 0.040 0.327 208 W C -1.118 175.602 176.519 0.334 0.000 1.027 208 W CA -1.432 55.934 57.345 0.036 0.000 1.233 208 W CB 1.912 31.123 29.460 -0.416 0.000 1.370 208 W HN -0.254 8.177 8.180 0.419 0.000 0.453 209 W N 3.657 125.146 121.300 0.315 0.000 2.368 209 W HA -0.099 4.817 4.660 0.220 -0.124 0.316 209 W C -0.071 176.657 176.519 0.347 0.000 1.375 209 W CA -1.467 56.037 57.345 0.264 0.000 1.261 209 W CB 0.251 29.809 29.460 0.162 0.000 1.298 209 W HN 0.059 8.481 8.180 0.471 0.041 0.539 210 R N 3.373 124.119 120.500 0.410 0.000 2.390 210 R HA 0.218 4.861 4.340 0.255 -0.150 0.291 210 R C -0.316 176.058 176.300 0.124 0.000 1.070 210 R CA 0.305 56.546 56.100 0.236 0.000 1.014 210 R CB 0.925 31.305 30.300 0.134 0.000 1.007 210 R HN 0.231 8.694 8.270 0.321 0.000 0.466 211 V N -4.431 115.539 119.914 0.093 0.000 3.040 211 V HA 1.043 5.426 4.120 0.113 -0.196 0.312 211 V C -2.096 174.063 176.094 0.109 0.000 1.115 211 V CA -3.313 59.045 62.300 0.098 0.000 0.998 211 V CB 4.185 36.040 31.823 0.054 0.000 1.042 211 V HN 0.355 8.582 8.190 0.061 0.000 0.433 212 Q N 1.491 121.423 119.800 0.219 0.000 2.305 212 Q HA 0.697 5.335 4.340 0.165 -0.200 0.271 212 Q C -1.899 174.287 176.000 0.310 0.000 1.046 212 Q CA -1.753 54.181 55.803 0.218 0.000 0.798 212 Q CB 4.590 33.433 28.738 0.176 0.000 1.286 212 Q HN 0.488 8.832 8.270 0.287 0.099 0.435 213 D N 6.291 126.868 120.400 0.296 0.000 2.283 213 D HA 0.275 5.036 4.640 0.203 0.000 0.248 213 D C 1.022 177.339 176.300 0.027 0.000 1.072 213 D CA -1.261 52.872 54.000 0.221 0.000 0.929 213 D CB 2.571 43.529 40.800 0.263 0.000 1.182 213 D HN 0.818 9.226 8.370 0.259 0.118 0.433 214 K N 4.076 124.419 120.400 -0.095 0.000 2.519 214 K HA -0.189 3.997 4.320 -0.224 0.000 0.196 214 K C -0.101 176.465 176.600 -0.056 0.000 1.041 214 K CA 2.683 58.882 56.287 -0.146 0.000 0.954 214 K CB -0.432 31.965 32.500 -0.172 0.000 0.774 214 K HN 0.529 8.695 8.250 -0.141 0.000 0.480 215 N N -3.315 115.402 118.700 0.027 0.000 2.336 215 N HA 0.049 4.821 4.740 0.052 0.000 0.189 215 N C 0.378 176.012 175.510 0.206 0.000 1.113 215 N CA -0.167 52.951 53.050 0.113 0.000 0.858 215 N CB -0.516 38.037 38.487 0.110 0.000 0.970 215 N HN -0.551 7.759 8.380 0.039 0.094 0.471 216 G N -0.768 108.107 108.800 0.125 0.000 2.141 216 G HA2 -0.396 3.570 3.960 0.009 0.000 0.242 216 G HA3 -0.396 3.556 3.960 -0.015 0.000 0.242 216 G C -1.208 173.681 174.900 -0.019 0.000 0.982 216 G CA 0.188 45.308 45.100 0.033 0.000 0.662 216 G HN 0.128 8.286 8.290 0.086 0.184 0.527 217 H N 0.965 120.040 119.070 0.009 0.000 2.489 217 H HA 0.191 4.740 4.556 -0.012 0.000 0.322 217 H C -1.565 173.770 175.328 0.012 0.000 1.091 217 H CA -0.213 55.839 56.048 0.007 0.000 1.291 217 H CB 1.299 31.073 29.762 0.019 0.000 1.436 217 H HN -0.475 7.982 8.280 0.362 0.041 0.480 218 E N 2.148 122.372 120.200 0.040 0.000 2.343 218 E HA 0.991 5.558 4.350 0.031 -0.198 0.270 218 E C -1.505 175.044 176.600 -0.085 0.000 0.895 218 E CA -2.258 54.137 56.400 -0.009 0.000 0.767 218 E CB 4.006 33.683 29.700 -0.039 0.000 1.248 218 E HN 0.191 8.538 8.360 -0.021 0.000 0.440 219 G N -1.014 107.708 108.800 -0.131 0.000 2.356 219 G HA2 0.219 4.007 3.960 -0.379 0.000 0.294 219 G HA3 0.219 4.023 3.960 -0.171 0.053 0.294 219 G C -2.660 172.131 174.900 -0.180 0.000 1.423 219 G CA 0.442 45.402 45.100 -0.234 0.000 0.806 219 G HN 0.031 8.269 8.290 -0.087 0.000 0.527 220 Y N -0.420 119.883 120.300 0.005 0.000 2.326 220 Y HA 0.196 4.997 4.550 0.196 -0.134 0.333 220 Y C -0.915 175.070 175.900 0.142 0.000 1.240 220 Y CA -0.306 57.862 58.100 0.112 0.000 1.365 220 Y CB 1.225 39.705 38.460 0.034 0.000 1.289 220 Y HN 0.705 8.706 8.280 -0.248 0.130 0.548 221 A N -0.238 122.892 122.820 0.515 0.000 2.429 221 A HA 0.429 4.945 4.320 0.328 0.000 0.289 221 A C -3.166 174.722 177.584 0.507 0.000 1.043 221 A CA -2.673 49.608 52.037 0.406 0.000 0.722 221 A CB 2.160 21.303 19.000 0.239 0.000 1.243 221 A HN 0.677 9.225 8.150 0.664 0.000 0.415 222 P HA -0.027 4.441 4.420 0.081 0.000 0.260 222 P C 0.720 178.124 177.300 0.173 0.000 1.185 222 P CA -0.080 63.184 63.100 0.274 0.000 0.763 222 P CB 0.310 32.150 31.700 0.233 0.000 0.776 223 S N 5.848 121.491 115.700 -0.095 0.000 2.453 223 S HA -0.306 4.104 4.470 -0.101 0.000 0.231 223 S C 1.711 176.196 174.600 -0.192 0.000 1.005 223 S CA 3.057 61.064 58.200 -0.322 0.000 0.949 223 S CB -0.437 62.112 63.200 -1.084 0.000 0.774 223 S HN 0.562 8.732 8.310 -0.234 0.000 0.510 224 S N 2.230 117.888 115.700 -0.069 0.000 2.406 224 S HA -0.090 4.297 4.470 -0.137 0.000 0.228 224 S C 0.338 174.940 174.600 0.003 0.000 1.020 224 S CA 2.402 60.574 58.200 -0.048 0.000 0.965 224 S CB -0.254 62.929 63.200 -0.029 0.000 0.798 224 S HN 0.242 8.479 8.310 -0.053 0.042 0.488 225 Y N -1.370 118.954 120.300 0.040 0.000 2.470 225 Y HA 0.009 4.669 4.550 0.183 0.000 0.302 225 Y C -1.593 174.396 175.900 0.147 0.000 1.194 225 Y CA -0.573 57.612 58.100 0.143 0.000 1.271 225 Y CB -0.561 38.005 38.460 0.176 0.000 1.092 225 Y HN -0.699 7.895 8.280 0.524 0.000 0.513 226 L N -7.288 114.055 121.223 0.201 0.000 2.503 226 L HA 1.055 5.622 4.340 0.165 -0.128 0.248 226 L C -1.871 175.076 176.870 0.127 0.000 1.126 226 L CA -1.746 53.205 54.840 0.186 0.000 0.929 226 L CB 3.797 46.020 42.059 0.273 0.000 1.544 226 L HN -0.828 7.384 8.230 0.138 0.101 0.404 227 V N -7.552 112.458 119.914 0.161 0.000 3.012 227 V HA 0.388 4.584 4.120 0.127 0.000 0.307 227 V C -1.269 174.943 176.094 0.197 0.000 1.166 227 V CA -2.272 60.112 62.300 0.141 0.000 0.974 227 V CB 3.167 35.034 31.823 0.073 0.000 1.040 227 V HN -0.277 8.026 8.190 0.188 0.000 0.428 228 E N 3.590 123.915 120.200 0.208 0.000 2.351 228 E HA -0.154 4.323 4.350 0.212 0.000 0.266 228 E C -0.450 176.215 176.600 0.108 0.000 1.031 228 E CA 0.907 57.419 56.400 0.187 0.000 0.911 228 E CB 0.159 29.970 29.700 0.185 0.000 0.986 228 E HN 0.299 8.772 8.360 0.188 0.000 0.446 229 K N 6.316 126.768 120.400 0.088 0.000 2.137 229 K HA -0.117 4.238 4.320 0.058 0.000 0.202 229 K C 0.209 176.832 176.600 0.037 0.000 1.052 229 K CA 0.373 56.695 56.287 0.059 0.000 0.961 229 K CB 0.409 32.944 32.500 0.058 0.000 0.741 229 K HN 0.412 8.719 8.250 0.094 0.000 0.452 230 S N -0.471 115.244 115.700 0.025 0.000 3.697 230 S HA -0.270 4.193 4.470 -0.010 0.000 0.569 230 S C -2.050 172.552 174.600 0.004 0.000 0.803 230 S CA -0.354 57.850 58.200 0.007 0.000 1.299 230 S CB 0.326 63.537 63.200 0.018 0.000 1.561 230 S HN -0.421 7.904 8.310 0.026 0.000 0.611 231 P HA 0.128 4.551 4.420 0.006 0.000 0.271 231 P C -1.395 175.904 177.300 -0.001 0.000 1.216 231 P CA -0.418 62.681 63.100 -0.002 0.000 0.771 231 P CB 0.817 32.512 31.700 -0.009 0.000 0.864 232 N N 0.000 118.702 118.700 0.003 0.000 1.763 232 N HA 0.000 4.742 4.740 0.003 0.000 0.220 232 N CA 0.000 53.051 53.050 0.003 0.000 0.885 232 N CB 0.000 38.490 38.487 0.004 0.000 1.341 232 N HN 0.000 8.383 8.380 0.006 0.000 0.667