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 1tp4_1_A DATA FIRST_RESID 230 DATA SEQUENCE NPLEFLRDQP QFQNMRQVIQ QNPALLPALL QQLGQENPQL LQQISRHQEQ DATA SEQUENCE FIQMLNEPP 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 230 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 230 N C 0.000 175.513 175.510 0.005 0.000 1.280 230 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 230 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 231 P HA -0.035 4.564 4.420 0.297 0.000 0.242 231 P C 0.021 177.152 177.300 -0.281 0.000 1.197 231 P CA 1.065 64.224 63.100 0.099 0.000 0.765 231 P CB 0.444 32.240 31.700 0.160 0.000 0.936 232 L N -0.919 120.141 121.223 -0.272 0.000 2.131 232 L HA -0.144 3.869 4.340 -0.544 0.000 0.206 232 L C 1.506 178.179 176.870 -0.327 0.000 1.087 232 L CA 2.319 56.934 54.840 -0.375 0.000 0.767 232 L CB -0.560 41.357 42.059 -0.236 0.000 0.917 232 L HN -0.277 7.761 8.230 -0.158 0.097 0.441 233 E N -0.614 119.496 120.200 -0.150 0.000 2.113 233 E HA -0.474 3.845 4.350 -0.051 0.000 0.210 233 E C 2.569 179.160 176.600 -0.016 0.000 1.040 233 E CA 3.296 59.667 56.400 -0.048 0.000 0.847 233 E CB -0.905 28.813 29.700 0.029 0.000 0.755 233 E HN -0.504 7.792 8.360 -0.105 0.000 0.459 234 F N -3.317 116.653 119.950 0.035 0.000 2.186 234 F HA -0.098 4.464 4.527 0.058 0.000 0.299 234 F C 1.402 177.260 175.800 0.097 0.000 1.090 234 F CA 1.816 59.850 58.000 0.056 0.000 1.307 234 F CB -0.686 38.338 39.000 0.041 0.000 1.019 234 F HN -0.362 8.004 8.300 0.102 -0.005 0.489 235 L N 2.580 123.196 121.223 -1.011 0.000 2.012 235 L HA -0.175 4.262 4.340 -0.321 -0.289 0.210 235 L C 2.127 179.016 176.870 0.032 0.000 1.073 235 L CA 2.959 57.470 54.840 -0.548 0.000 0.748 235 L CB -0.826 40.836 42.059 -0.661 0.000 0.891 235 L HN -0.722 6.502 8.230 -1.520 0.093 0.431 236 R N -3.956 116.521 120.500 -0.038 0.000 2.115 236 R HA -0.287 4.040 4.340 -0.022 0.000 0.230 236 R C 1.821 178.081 176.300 -0.067 0.000 1.111 236 R CA 3.348 59.408 56.100 -0.067 0.000 0.976 236 R CB -0.274 29.936 30.300 -0.150 0.000 0.870 236 R HN 0.433 8.491 8.270 -0.166 0.112 0.445 237 D N -1.686 118.778 120.400 0.107 0.000 2.120 237 D HA -0.060 4.652 4.640 0.120 0.000 0.202 237 D C 0.519 177.067 176.300 0.413 0.000 0.972 237 D CA 1.719 55.839 54.000 0.200 0.000 0.837 237 D CB 0.882 41.772 40.800 0.151 0.000 0.989 237 D HN -0.506 7.800 8.370 0.074 0.109 0.469 238 Q N -0.697 119.330 119.800 0.377 0.000 2.492 238 Q HA 0.106 4.584 4.340 0.231 0.000 0.238 238 Q C -0.859 175.264 176.000 0.205 0.000 1.045 238 Q CA -0.408 55.576 55.803 0.301 0.000 0.934 238 Q CB 0.273 29.212 28.738 0.334 0.000 1.276 238 Q HN 0.226 8.574 8.270 0.348 0.130 0.521 239 P HA -0.223 3.853 4.420 -0.573 0.000 0.226 239 P C 1.003 178.133 177.300 -0.285 0.000 1.146 239 P CA 2.025 64.956 63.100 -0.282 0.000 0.773 239 P CB 0.076 31.694 31.700 -0.137 0.000 0.772 240 Q N -1.850 117.941 119.800 -0.015 0.000 2.082 240 Q HA -0.431 3.947 4.340 0.063 0.000 0.211 240 Q C 2.424 178.470 176.000 0.076 0.000 1.002 240 Q CA 3.869 59.721 55.803 0.082 0.000 0.868 240 Q CB -0.618 28.238 28.738 0.197 0.000 0.931 240 Q HN 0.311 8.554 8.270 0.091 0.082 0.414 241 F N -2.705 117.313 119.950 0.114 0.000 2.084 241 F HA -0.217 4.412 4.527 0.170 0.000 0.296 241 F C 1.642 177.448 175.800 0.011 0.000 1.111 241 F CA 2.466 60.525 58.000 0.098 0.000 1.224 241 F CB -1.010 38.045 39.000 0.091 0.000 0.991 241 F HN -0.828 7.686 8.300 0.352 -0.003 0.471 242 Q N 0.567 119.588 119.800 -1.299 0.000 1.967 242 Q HA -0.476 3.662 4.340 -0.337 0.000 0.202 242 Q C 2.197 177.996 176.000 -0.335 0.000 0.985 242 Q CA 3.212 58.575 55.803 -0.734 0.000 0.839 242 Q CB -0.307 27.879 28.738 -0.920 0.000 0.906 242 Q HN -0.003 6.529 8.270 -2.898 0.000 0.423 243 N N -0.678 117.832 118.700 -0.317 0.000 2.064 243 N HA -0.385 4.276 4.740 -0.132 0.000 0.200 243 N C 2.039 177.497 175.510 -0.088 0.000 1.028 243 N CA 3.339 56.298 53.050 -0.151 0.000 0.880 243 N CB -0.066 38.358 38.487 -0.105 0.000 1.062 243 N HN 0.322 8.317 8.380 -0.443 0.120 0.454 244 M N 0.115 119.681 119.600 -0.057 0.000 2.163 244 M HA -0.524 3.961 4.480 0.008 0.000 0.258 244 M C 1.861 178.141 176.300 -0.034 0.000 1.071 244 M CA 4.517 59.812 55.300 -0.008 0.000 1.093 244 M CB -0.191 32.443 32.600 0.058 0.000 1.285 244 M HN -0.582 7.670 8.290 -0.064 0.000 0.420 245 R N -1.912 118.551 120.500 -0.063 0.000 2.140 245 R HA -0.406 3.894 4.340 -0.068 0.000 0.250 245 R C 2.827 179.098 176.300 -0.049 0.000 1.150 245 R CA 2.663 58.724 56.100 -0.064 0.000 0.966 245 R CB -1.084 29.177 30.300 -0.064 0.000 0.869 245 R HN -0.537 7.689 8.270 -0.074 0.000 0.445 246 Q N -1.440 118.327 119.800 -0.055 0.000 1.942 246 Q HA -0.324 4.139 4.340 -0.039 -0.147 0.203 246 Q C 2.396 178.379 176.000 -0.029 0.000 0.987 246 Q CA 3.119 58.897 55.803 -0.043 0.000 0.844 246 Q CB -0.099 28.608 28.738 -0.052 0.000 0.911 246 Q HN -0.267 7.852 8.270 -0.075 0.106 0.423 247 V N -0.051 119.848 119.914 -0.025 0.000 2.278 247 V HA -0.459 3.654 4.120 -0.013 0.000 0.251 247 V C 2.195 178.284 176.094 -0.009 0.000 1.062 247 V CA 3.508 65.800 62.300 -0.013 0.000 1.038 247 V CB 0.118 31.938 31.823 -0.006 0.000 0.646 247 V HN -0.593 7.579 8.190 -0.030 0.000 0.447 248 I N -5.987 114.577 120.570 -0.010 0.000 2.617 248 I HA -0.209 4.147 4.170 -0.002 -0.187 0.256 248 I C 1.488 177.597 176.117 -0.014 0.000 1.167 248 I CA 2.048 63.343 61.300 -0.008 0.000 1.469 248 I CB -0.762 37.234 38.000 -0.006 0.000 1.098 248 I HN 0.034 8.232 8.210 -0.014 0.004 0.436 249 Q N 1.374 121.162 119.800 -0.021 0.000 1.948 249 Q HA -0.382 3.944 4.340 -0.023 0.000 0.205 249 Q C 2.489 178.480 176.000 -0.015 0.000 0.992 249 Q CA 2.920 58.710 55.803 -0.021 0.000 0.849 249 Q CB 0.258 28.981 28.738 -0.024 0.000 0.918 249 Q HN 0.143 8.157 8.270 -0.024 0.242 0.421 250 Q N -1.491 118.300 119.800 -0.014 0.000 2.062 250 Q HA -0.161 4.173 4.340 -0.010 0.000 0.196 250 Q C 1.253 177.248 176.000 -0.008 0.000 0.967 250 Q CA 2.064 57.861 55.803 -0.010 0.000 0.832 250 Q CB 0.437 29.169 28.738 -0.010 0.000 0.899 250 Q HN -0.456 7.804 8.270 -0.016 0.000 0.442 251 N N -0.988 117.708 118.700 -0.007 0.000 3.234 251 N HA 0.340 5.078 4.740 -0.003 0.000 0.272 251 N C -1.582 173.927 175.510 -0.002 0.000 1.254 251 N CA -2.967 50.081 53.050 -0.004 0.000 1.087 251 N CB 0.436 38.922 38.487 -0.002 0.000 1.356 251 N HN -0.525 7.850 8.380 -0.009 0.000 0.511 252 P HA 0.219 4.708 4.420 -0.000 -0.069 0.269 252 P C -1.386 175.916 177.300 0.004 0.000 1.601 252 P CA 0.056 63.156 63.100 -0.000 0.000 0.831 252 P CB -1.753 29.945 31.700 -0.003 0.000 1.688 253 A N 0.522 123.345 122.820 0.005 0.000 1.878 253 A HA -0.083 4.241 4.320 0.006 0.000 0.213 253 A C 0.958 178.548 177.584 0.011 0.000 1.192 253 A CA 1.881 53.922 52.037 0.007 0.000 0.619 253 A CB 0.736 19.740 19.000 0.005 0.000 0.837 253 A HN 0.245 8.393 8.150 0.004 0.004 0.446 254 L N -4.191 117.039 121.223 0.013 0.000 2.558 254 L HA 0.091 4.441 4.340 0.018 0.000 0.225 254 L C -0.427 176.457 176.870 0.025 0.000 1.128 254 L CA -0.996 53.855 54.840 0.018 0.000 0.868 254 L CB -0.447 41.623 42.059 0.019 0.000 1.006 254 L HN -0.309 7.927 8.230 0.011 0.000 0.454 255 L N -6.980 114.255 121.223 0.021 0.000 0.608 255 L HA -0.250 4.100 4.340 0.018 0.000 0.356 255 L C -2.114 174.782 176.870 0.043 0.000 1.037 255 L CA 0.707 55.563 54.840 0.027 0.000 1.223 255 L CB -2.003 40.074 42.059 0.030 0.000 0.050 255 L HN -0.492 7.682 8.230 0.015 0.065 0.097 256 P HA 0.158 4.630 4.420 0.088 0.000 0.238 256 P C -0.396 176.992 177.300 0.147 0.000 1.714 256 P CA -0.173 62.987 63.100 0.100 0.000 0.908 256 P CB -1.885 29.867 31.700 0.087 0.000 1.893 257 A N 1.389 124.268 122.820 0.098 0.000 2.019 257 A HA -0.250 4.123 4.320 0.088 0.000 0.219 257 A C 1.316 178.957 177.584 0.095 0.000 1.164 257 A CA 2.809 54.898 52.037 0.087 0.000 0.644 257 A CB -0.508 18.526 19.000 0.056 0.000 0.805 257 A HN 0.457 8.551 8.150 0.074 0.100 0.449 258 L N -2.185 119.106 121.223 0.113 0.000 2.123 258 L HA -0.365 4.022 4.340 0.077 0.000 0.217 258 L C 2.089 179.008 176.870 0.082 0.000 1.081 258 L CA 2.654 57.559 54.840 0.109 0.000 0.772 258 L CB -1.438 40.710 42.059 0.148 0.000 0.890 258 L HN -0.063 8.201 8.230 0.113 0.034 0.437 259 L N -2.517 118.775 121.223 0.115 0.000 2.056 259 L HA -0.346 3.882 4.340 -0.186 0.000 0.207 259 L C 1.656 178.506 176.870 -0.035 0.000 1.078 259 L CA 3.620 58.430 54.840 -0.050 0.000 0.749 259 L CB -1.064 40.962 42.059 -0.055 0.000 0.901 259 L HN -0.534 7.807 8.230 0.223 0.023 0.433 260 Q N -1.562 118.255 119.800 0.028 0.000 2.096 260 Q HA -0.399 3.947 4.340 0.010 0.000 0.204 260 Q C 2.962 178.963 176.000 0.002 0.000 0.982 260 Q CA 3.267 59.081 55.803 0.018 0.000 0.850 260 Q CB -0.724 28.035 28.738 0.035 0.000 0.901 260 Q HN 0.265 8.477 8.270 0.069 0.100 0.422 261 Q N -0.929 118.877 119.800 0.011 0.000 2.230 261 Q HA -0.247 4.098 4.340 0.007 0.000 0.202 261 Q C 2.827 178.823 176.000 -0.006 0.000 0.963 261 Q CA 2.703 58.511 55.803 0.008 0.000 0.866 261 Q CB -0.255 28.496 28.738 0.022 0.000 0.931 261 Q HN -0.226 8.050 8.270 0.024 0.008 0.452 262 L N 0.459 121.665 121.223 -0.027 0.000 2.007 262 L HA -0.311 4.016 4.340 -0.022 0.000 0.205 262 L C 1.953 178.778 176.870 -0.074 0.000 1.073 262 L CA 3.530 58.338 54.840 -0.055 0.000 0.744 262 L CB -0.220 41.771 42.059 -0.114 0.000 0.898 262 L HN -0.406 7.672 8.230 -0.028 0.134 0.435 263 G N -4.751 103.991 108.800 -0.097 0.000 2.443 263 G HA2 -0.297 3.704 3.960 -0.113 0.000 0.219 263 G HA3 -0.297 3.603 3.960 -0.099 0.000 0.219 263 G C 1.605 176.475 174.900 -0.050 0.000 1.131 263 G CA 1.708 46.752 45.100 -0.093 0.000 0.775 263 G HN 0.094 8.322 8.290 -0.103 0.000 0.547 264 Q N 0.376 120.157 119.800 -0.032 0.000 2.089 264 Q HA -0.139 4.191 4.340 -0.016 0.000 0.195 264 Q C 1.545 177.537 176.000 -0.012 0.000 0.963 264 Q CA 1.873 57.666 55.803 -0.016 0.000 0.834 264 Q CB -0.307 28.428 28.738 -0.006 0.000 0.906 264 Q HN -0.421 7.802 8.270 -0.032 0.028 0.452 265 E N -0.022 120.172 120.200 -0.009 0.000 2.063 265 E HA -0.325 4.026 4.350 0.001 0.000 0.221 265 E C 0.646 177.244 176.600 -0.005 0.000 1.052 265 E CA 1.877 58.275 56.400 -0.002 0.000 0.891 265 E CB -0.132 29.571 29.700 0.005 0.000 0.792 265 E HN -0.043 8.179 8.360 -0.011 0.132 0.482 266 N N -2.362 116.332 118.700 -0.009 0.000 2.419 266 N HA 0.358 5.094 4.740 -0.006 0.000 0.277 266 N C -1.551 173.947 175.510 -0.020 0.000 1.006 266 N CA -2.793 50.251 53.050 -0.010 0.000 0.923 266 N CB 1.063 39.547 38.487 -0.005 0.000 1.140 266 N HN -0.653 7.718 8.380 -0.013 0.000 0.488 267 P HA -0.081 4.326 4.420 -0.020 0.000 0.225 267 P C 0.434 177.720 177.300 -0.024 0.000 1.148 267 P CA 1.735 64.824 63.100 -0.019 0.000 0.779 267 P CB 0.467 32.160 31.700 -0.012 0.000 0.780 268 Q N -3.301 116.485 119.800 -0.023 0.000 2.373 268 Q HA -0.065 4.259 4.340 -0.027 0.000 0.210 268 Q C 1.557 177.531 176.000 -0.042 0.000 0.913 268 Q CA 1.849 57.636 55.803 -0.027 0.000 0.911 268 Q CB 0.007 28.735 28.738 -0.016 0.000 1.040 268 Q HN 0.007 8.209 8.270 -0.018 0.056 0.521 269 L N 0.961 122.157 121.223 -0.045 0.000 1.955 269 L HA -0.360 3.943 4.340 -0.062 0.000 0.213 269 L C 1.538 178.335 176.870 -0.120 0.000 1.072 269 L CA 3.342 58.140 54.840 -0.070 0.000 0.755 269 L CB -0.392 41.632 42.059 -0.058 0.000 0.888 269 L HN -0.852 7.250 8.230 -0.033 0.109 0.432 270 L N -2.564 118.589 121.223 -0.117 0.000 2.011 270 L HA -0.605 3.608 4.340 -0.211 0.000 0.225 270 L C 1.573 178.352 176.870 -0.153 0.000 1.084 270 L CA 3.883 58.634 54.840 -0.148 0.000 0.791 270 L CB -0.349 41.657 42.059 -0.089 0.000 0.898 270 L HN -0.677 7.501 8.230 -0.087 0.000 0.440 271 Q N -2.903 116.839 119.800 -0.095 0.000 2.029 271 Q HA -0.423 3.879 4.340 -0.062 0.000 0.209 271 Q C 2.947 178.890 176.000 -0.096 0.000 0.999 271 Q CA 3.225 58.983 55.803 -0.075 0.000 0.857 271 Q CB -0.523 28.186 28.738 -0.047 0.000 0.926 271 Q HN 0.139 8.364 8.270 -0.075 0.000 0.415 272 Q N -1.613 118.128 119.800 -0.099 0.000 2.181 272 Q HA -0.271 4.025 4.340 -0.073 0.000 0.205 272 Q C 2.820 178.720 176.000 -0.167 0.000 0.980 272 Q CA 2.477 58.219 55.803 -0.102 0.000 0.862 272 Q CB -0.221 28.470 28.738 -0.080 0.000 0.905 272 Q HN -0.495 7.722 8.270 -0.087 0.000 0.429 273 I N -0.740 119.665 120.570 -0.274 0.000 2.493 273 I HA -0.426 3.490 4.170 -0.424 0.000 0.254 273 I C 1.563 177.326 176.117 -0.591 0.000 1.160 273 I CA 2.799 63.787 61.300 -0.520 0.000 1.445 273 I CB -1.062 36.498 38.000 -0.732 0.000 1.086 273 I HN 0.772 8.615 8.210 -0.243 0.221 0.433 274 S N 0.988 116.519 115.700 -0.281 0.000 2.409 274 S HA -0.352 4.181 4.470 0.105 0.000 0.237 274 S C 2.323 177.009 174.600 0.143 0.000 1.060 274 S CA 3.741 61.936 58.200 -0.008 0.000 1.052 274 S CB -0.205 62.992 63.200 -0.004 0.000 0.871 274 S HN -0.094 7.917 8.310 -0.232 0.159 0.465 275 R N -0.736 119.782 120.500 0.031 0.000 2.249 275 R HA -0.253 4.117 4.340 0.050 0.000 0.230 275 R C 1.343 177.724 176.300 0.135 0.000 1.121 275 R CA 0.892 57.024 56.100 0.054 0.000 0.997 275 R CB -1.275 29.023 30.300 -0.002 0.000 0.867 275 R HN -0.621 7.597 8.270 -0.052 0.021 0.465 276 H N -2.092 116.953 119.070 -0.041 0.000 2.339 276 H HA 0.032 4.595 4.556 0.011 0.000 0.228 276 H C 1.278 176.633 175.328 0.046 0.000 1.581 276 H CA -0.510 55.538 56.048 0.000 0.000 1.507 276 H CB 0.238 29.968 29.762 -0.054 0.000 1.679 276 H HN 0.007 8.208 8.280 0.227 0.215 0.726 277 Q N -3.741 115.802 119.800 -0.427 0.000 4.846 277 Q HA -0.362 3.722 4.340 -0.427 0.000 0.255 277 Q C 2.032 177.979 176.000 -0.087 0.000 2.461 277 Q CA 2.819 58.415 55.803 -0.345 0.000 0.344 277 Q CB -1.241 27.353 28.738 -0.240 0.000 0.187 277 Q HN 0.392 8.423 8.270 -0.400 0.000 0.596 278 E N -0.420 119.755 120.200 -0.041 0.000 2.028 278 E HA -0.276 4.053 4.350 -0.037 0.000 0.191 278 E C 2.107 178.693 176.600 -0.024 0.000 0.988 278 E CA 2.915 59.298 56.400 -0.028 0.000 0.799 278 E CB -0.080 29.609 29.700 -0.018 0.000 0.755 278 E HN -0.300 7.986 8.360 -0.029 0.057 0.447 279 Q N -2.769 117.029 119.800 -0.003 0.000 2.033 279 Q HA -0.215 4.088 4.340 -0.062 0.000 0.196 279 Q C 1.907 177.905 176.000 -0.004 0.000 0.970 279 Q CA 2.932 58.718 55.803 -0.028 0.000 0.828 279 Q CB -0.501 28.212 28.738 -0.041 0.000 0.895 279 Q HN 0.215 8.495 8.270 0.018 0.000 0.440 280 F N 0.589 120.502 119.950 -0.061 0.000 2.065 280 F HA -0.289 4.245 4.527 0.012 0.000 0.298 280 F C 1.247 177.040 175.800 -0.011 0.000 1.112 280 F CA 2.878 60.872 58.000 -0.009 0.000 1.212 280 F CB -0.101 38.929 39.000 0.050 0.000 0.975 280 F HN -0.128 8.307 8.300 0.224 0.000 0.476 281 I N -3.318 117.150 120.570 -0.170 0.000 2.394 281 I HA -0.431 3.467 4.170 -0.453 0.000 0.251 281 I C 1.658 177.668 176.117 -0.179 0.000 1.136 281 I CA 2.303 63.453 61.300 -0.251 0.000 1.425 281 I CB -1.456 36.482 38.000 -0.102 0.000 1.079 281 I HN -0.527 7.595 8.210 0.037 0.110 0.425 282 Q N 1.140 120.872 119.800 -0.113 0.000 2.096 282 Q HA -0.330 3.970 4.340 -0.067 0.000 0.208 282 Q C 2.679 178.635 176.000 -0.075 0.000 0.993 282 Q CA 3.229 58.984 55.803 -0.080 0.000 0.862 282 Q CB -0.127 28.571 28.738 -0.066 0.000 0.915 282 Q HN -0.327 7.696 8.270 -0.088 0.194 0.416 283 M N -1.978 117.576 119.600 -0.075 0.000 2.288 283 M HA -0.043 4.456 4.480 0.031 0.000 0.266 283 M C 1.929 178.198 176.300 -0.052 0.000 1.072 283 M CA 2.369 57.676 55.300 0.012 0.000 1.132 283 M CB -0.639 32.096 32.600 0.226 0.000 1.386 283 M HN -0.408 7.819 8.290 -0.105 0.000 0.432 284 L N -0.866 120.239 121.223 -0.197 0.000 2.263 284 L HA -0.287 3.919 4.340 -0.224 0.000 0.216 284 L C 0.573 177.367 176.870 -0.126 0.000 1.111 284 L CA 2.637 57.334 54.840 -0.239 0.000 0.773 284 L CB -0.916 40.904 42.059 -0.400 0.000 0.906 284 L HN -0.462 7.514 8.230 -0.278 0.088 0.439 285 N N -3.719 114.926 118.700 -0.092 0.000 2.380 285 N HA -0.020 4.687 4.740 -0.055 0.000 0.255 285 N C -1.453 174.036 175.510 -0.035 0.000 1.158 285 N CA -0.682 52.334 53.050 -0.057 0.000 0.878 285 N CB 0.199 38.654 38.487 -0.052 0.000 1.138 285 N HN -0.807 7.455 8.380 -0.097 0.060 0.509 286 E N 1.478 121.662 120.200 -0.026 0.000 3.131 286 E HA -0.191 4.163 4.350 0.006 0.000 0.258 286 E C -0.665 175.929 176.600 -0.009 0.000 0.901 286 E CA -0.135 56.261 56.400 -0.006 0.000 0.964 286 E CB -0.569 29.129 29.700 -0.003 0.000 0.903 286 E HN -0.196 7.996 8.360 -0.036 0.148 0.537 287 P HA -0.112 4.302 4.420 -0.009 0.000 0.216 287 P C -1.881 175.416 177.300 -0.006 0.000 1.167 287 P CA 1.841 64.937 63.100 -0.006 0.000 0.914 287 P CB -1.609 30.090 31.700 -0.002 0.000 0.793 288 P HA 0.000 4.417 4.420 -0.005 0.000 0.000 288 P CA 0.000 63.097 63.100 -0.005 0.000 0.000 288 P CB 0.000 31.698 31.700 -0.003 0.000 0.000