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 1wr1_16_B DATA FIRST_RESID 316 DATA SEQUENCE PGISGGGGGI LDPEERYEHQ LRQLNDMGFF DFDRNVAALR RSGGSVQGAL DATA SEQUENCE DSLLNGDV 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 316 P HA 0.000 4.421 4.420 0.002 0.000 0.216 316 P C 0.000 177.301 177.300 0.002 0.000 1.155 316 P CA 0.000 63.101 63.100 0.002 0.000 0.800 316 P CB 0.000 31.701 31.700 0.002 0.000 0.726 317 G N 1.039 109.840 108.800 0.001 0.000 3.353 317 G HA2 0.184 4.144 3.960 0.001 0.000 0.247 317 G HA3 0.184 4.144 3.960 0.001 0.000 0.247 317 G C -0.334 174.566 174.900 0.001 0.000 1.025 317 G CA -0.324 44.777 45.100 0.001 0.000 1.863 317 G HN 0.138 8.429 8.290 0.001 0.000 0.635 318 I N 2.474 123.045 120.570 0.002 0.000 2.453 318 I HA -0.263 3.909 4.170 0.003 0.000 0.300 318 I C 0.680 176.799 176.117 0.003 0.000 1.159 318 I CA 0.260 61.562 61.300 0.003 0.000 1.379 318 I CB -0.755 37.248 38.000 0.005 0.000 1.460 318 I HN -0.326 7.804 8.210 0.002 0.082 0.601 319 S N 8.139 123.841 115.700 0.003 0.000 2.400 319 S HA -0.271 4.199 4.470 -0.000 0.000 0.232 319 S C 1.865 176.467 174.600 0.004 0.000 1.025 319 S CA 2.513 60.715 58.200 0.002 0.000 0.993 319 S CB 0.042 63.244 63.200 0.003 0.000 0.808 319 S HN 0.305 8.617 8.310 0.003 0.000 0.478 320 G N -1.415 107.392 108.800 0.012 0.000 2.985 320 G HA2 0.061 4.033 3.960 0.021 0.000 0.209 320 G HA3 0.061 4.041 3.960 0.034 0.000 0.209 320 G C 0.202 175.119 174.900 0.027 0.000 1.165 320 G CA -0.289 44.825 45.100 0.024 0.000 0.776 320 G HN -0.084 8.195 8.290 0.012 0.018 0.541 321 G N -1.242 107.565 108.800 0.012 0.000 2.777 321 G HA2 0.121 4.099 3.960 0.031 0.000 0.211 321 G HA3 0.121 4.086 3.960 0.008 0.000 0.211 321 G C -1.400 173.487 174.900 -0.021 0.000 1.149 321 G CA -0.183 44.922 45.100 0.009 0.000 0.785 321 G HN -0.213 7.896 8.290 0.007 0.185 0.536 322 G N -2.193 106.587 108.800 -0.034 0.000 2.343 322 G HA2 0.039 4.138 3.960 -0.086 0.000 0.289 322 G HA3 0.039 4.054 3.960 -0.042 -0.080 0.289 322 G C -2.599 172.279 174.900 -0.037 0.000 1.295 322 G CA 0.329 45.398 45.100 -0.051 0.000 0.869 322 G HN -1.002 7.274 8.290 -0.023 0.000 0.522 323 G N -2.221 106.557 108.800 -0.036 0.000 4.791 323 G HA2 0.122 4.071 3.960 -0.018 0.000 0.219 323 G HA3 0.122 4.067 3.960 -0.026 0.000 0.219 323 G C -0.200 174.686 174.900 -0.022 0.000 0.699 323 G CA 0.125 45.210 45.100 -0.025 0.000 1.017 323 G HN 0.411 9.066 8.290 -0.042 -0.390 0.670 324 G N 2.016 110.802 108.800 -0.022 0.000 4.886 324 G HA2 -0.414 3.538 3.960 -0.014 0.000 0.305 324 G HA3 -0.414 3.538 3.960 -0.014 0.000 0.305 324 G C 0.883 175.768 174.900 -0.024 0.000 1.483 324 G CA 0.972 46.061 45.100 -0.018 0.000 1.029 324 G HN 0.250 8.873 8.290 -0.025 -0.348 0.746 325 I N -0.648 119.908 120.570 -0.023 0.000 3.334 325 I HA -0.146 4.010 4.170 -0.024 0.000 0.282 325 I C 0.088 176.180 176.117 -0.041 0.000 1.313 325 I CA 1.665 62.949 61.300 -0.026 0.000 1.396 325 I CB -0.403 37.586 38.000 -0.018 0.000 1.054 325 I HN -0.445 7.753 8.210 -0.019 0.000 0.495 326 L N -3.858 117.332 121.223 -0.054 0.000 2.808 326 L HA 0.161 4.446 4.340 -0.091 0.000 0.246 326 L C -0.606 176.184 176.870 -0.133 0.000 1.153 326 L CA -1.362 53.427 54.840 -0.084 0.000 0.956 326 L CB -0.441 41.581 42.059 -0.062 0.000 1.270 326 L HN -0.472 7.613 8.230 -0.045 0.119 0.528 327 D N 1.455 121.791 120.400 -0.108 0.000 2.399 327 D HA 0.139 4.708 4.640 -0.119 0.000 0.241 327 D C -0.412 175.766 176.300 -0.203 0.000 1.133 327 D CA -1.071 52.859 54.000 -0.118 0.000 0.890 327 D CB -0.060 40.710 40.800 -0.049 0.000 1.201 327 D HN -0.773 7.553 8.370 -0.074 0.000 0.432 328 P HA -0.173 3.732 4.420 -0.858 0.000 0.221 328 P C 0.772 178.010 177.300 -0.103 0.000 1.150 328 P CA 1.852 64.734 63.100 -0.363 0.000 0.800 328 P CB 0.206 31.822 31.700 -0.140 0.000 0.787 329 E N -3.271 116.941 120.200 0.020 0.000 2.331 329 E HA -0.371 4.151 4.350 0.287 0.000 0.199 329 E C 0.339 176.995 176.600 0.094 0.000 1.008 329 E CA 2.393 58.891 56.400 0.163 0.000 0.843 329 E CB -1.440 28.388 29.700 0.213 0.000 0.761 329 E HN 0.565 8.901 8.360 0.007 0.028 0.507 330 E N -3.618 116.588 120.200 0.010 0.000 2.367 330 E HA 0.224 4.588 4.350 0.024 0.000 0.204 330 E C 2.373 178.962 176.600 -0.018 0.000 0.840 330 E CA 0.026 56.426 56.400 0.001 0.000 1.051 330 E CB 1.263 30.959 29.700 -0.008 0.000 1.051 330 E HN -0.744 7.543 8.360 -0.039 0.049 0.509 331 R N -0.599 119.832 120.500 -0.115 0.000 2.189 331 R HA -0.127 4.189 4.340 -0.040 0.000 0.223 331 R C 0.820 177.118 176.300 -0.002 0.000 1.092 331 R CA 0.987 56.997 56.100 -0.150 0.000 0.989 331 R CB 0.072 30.164 30.300 -0.347 0.000 0.876 331 R HN -0.228 7.942 8.270 -0.166 0.000 0.457 332 Y N -5.452 114.866 120.300 0.030 0.000 2.660 332 Y HA 0.330 5.054 4.550 0.043 -0.148 0.254 332 Y C -0.400 175.523 175.900 0.039 0.000 1.176 332 Y CA -3.811 54.305 58.100 0.027 0.000 1.195 332 Y CB -1.091 37.360 38.460 -0.015 0.000 1.190 332 Y HN -0.346 7.777 8.280 -0.047 0.129 0.535 333 E N 2.744 123.038 120.200 0.156 0.000 2.065 333 E HA -0.534 3.877 4.350 0.102 0.000 0.201 333 E C 1.284 177.900 176.600 0.027 0.000 1.016 333 E CA 4.500 60.938 56.400 0.064 0.000 0.818 333 E CB -0.068 29.611 29.700 -0.034 0.000 0.749 333 E HN -0.810 7.627 8.360 0.128 0.000 0.453 334 H N -1.858 117.265 119.070 0.087 0.000 2.289 334 H HA -0.329 4.262 4.556 0.059 0.000 0.296 334 H C 2.518 177.875 175.328 0.049 0.000 1.091 334 H CA 4.636 60.722 56.048 0.062 0.000 1.274 334 H CB -0.390 29.403 29.762 0.051 0.000 1.364 334 H HN 0.417 8.757 8.280 0.101 0.000 0.490 335 Q N -1.016 118.885 119.800 0.169 0.000 2.084 335 Q HA -0.267 4.101 4.340 0.046 0.000 0.202 335 Q C 2.388 178.407 176.000 0.031 0.000 0.978 335 Q CA 3.487 59.325 55.803 0.058 0.000 0.844 335 Q CB -0.700 28.023 28.738 -0.024 0.000 0.898 335 Q HN 0.242 8.639 8.270 0.213 0.000 0.426 336 L N -0.322 120.934 121.223 0.055 0.000 2.013 336 L HA -0.503 3.827 4.340 -0.017 0.000 0.212 336 L C 1.966 178.882 176.870 0.076 0.000 1.073 336 L CA 3.842 58.709 54.840 0.046 0.000 0.753 336 L CB -0.593 41.524 42.059 0.097 0.000 0.890 336 L HN 0.527 8.817 8.230 0.099 0.000 0.432 337 R N -1.342 119.209 120.500 0.086 0.000 2.081 337 R HA -0.404 4.123 4.340 0.097 -0.129 0.235 337 R C 2.544 178.884 176.300 0.067 0.000 1.131 337 R CA 3.294 59.443 56.100 0.081 0.000 0.960 337 R CB -0.133 30.202 30.300 0.059 0.000 0.856 337 R HN -0.037 8.284 8.270 0.084 0.000 0.436 338 Q N -1.125 118.716 119.800 0.067 0.000 2.061 338 Q HA -0.318 4.054 4.340 0.053 0.000 0.204 338 Q C 2.732 178.762 176.000 0.049 0.000 0.984 338 Q CA 3.153 58.989 55.803 0.054 0.000 0.846 338 Q CB -0.182 28.586 28.738 0.051 0.000 0.902 338 Q HN -0.063 8.255 8.270 0.081 0.000 0.421 339 L N -0.836 120.418 121.223 0.052 0.000 1.989 339 L HA -0.514 3.966 4.340 0.232 0.000 0.211 339 L C 2.077 178.998 176.870 0.085 0.000 1.071 339 L CA 3.160 58.072 54.840 0.120 0.000 0.749 339 L CB -0.564 41.497 42.059 0.002 0.000 0.890 339 L HN 0.269 8.517 8.230 0.031 0.000 0.431 340 N N -0.307 118.379 118.700 -0.023 0.000 2.036 340 N HA -0.388 4.137 4.740 -0.449 -0.054 0.195 340 N C 2.659 177.950 175.510 -0.365 0.000 1.037 340 N CA 3.076 55.989 53.050 -0.229 0.000 0.855 340 N CB -0.202 38.296 38.487 0.019 0.000 1.033 340 N HN 0.073 8.470 8.380 0.027 0.000 0.423 341 D N -0.018 120.324 120.400 -0.096 0.000 2.219 341 D HA -0.159 4.496 4.640 0.025 0.000 0.205 341 D C 1.478 177.728 176.300 -0.083 0.000 0.970 341 D CA 2.457 56.436 54.000 -0.034 0.000 0.851 341 D CB 0.151 40.969 40.800 0.031 0.000 0.943 341 D HN -0.177 8.182 8.370 -0.019 0.000 0.488 342 M N -3.311 116.227 119.600 -0.103 0.000 2.476 342 M HA -0.156 4.268 4.480 -0.093 0.000 0.262 342 M C 0.900 176.992 176.300 -0.347 0.000 1.079 342 M CA 1.381 56.600 55.300 -0.136 0.000 1.104 342 M CB 1.031 33.620 32.600 -0.018 0.000 1.409 342 M HN -0.436 7.801 8.290 -0.060 0.017 0.467 343 G N -3.814 104.654 108.800 -0.553 0.000 2.559 343 G HA2 -0.164 3.432 3.960 -0.608 0.000 0.202 343 G HA3 -0.164 3.419 3.960 -0.628 0.000 0.202 343 G C -0.566 173.769 174.900 -0.942 0.000 0.992 343 G CA -0.446 44.212 45.100 -0.738 0.000 0.764 343 G HN -0.414 7.393 8.290 -0.513 0.176 0.525 344 F N 1.531 121.119 119.950 -0.602 0.000 2.395 344 F HA 0.215 4.619 4.527 -0.205 0.000 0.347 344 F C -1.370 174.228 175.800 -0.336 0.000 1.157 344 F CA -1.424 56.370 58.000 -0.343 0.000 1.272 344 F CB -1.703 37.181 39.000 -0.193 0.000 1.607 344 F HN -0.208 7.708 8.300 -0.477 0.098 0.571 345 F N -1.175 118.878 119.950 0.172 0.000 2.710 345 F HA -0.175 4.451 4.527 0.164 0.000 0.298 345 F C 0.397 176.299 175.800 0.171 0.000 1.137 345 F CA 0.979 59.068 58.000 0.148 0.000 1.444 345 F CB 0.218 39.270 39.000 0.088 0.000 1.111 345 F HN -0.853 7.378 8.300 -0.114 0.000 0.580 346 D N 1.878 122.450 120.400 0.287 0.000 2.441 346 D HA -0.100 4.676 4.640 0.227 0.000 0.243 346 D C 0.588 177.006 176.300 0.196 0.000 1.257 346 D CA 0.534 54.666 54.000 0.220 0.000 1.027 346 D CB -1.161 39.739 40.800 0.166 0.000 1.084 346 D HN -0.559 7.919 8.370 0.265 0.052 0.514 347 F N 5.237 125.246 119.950 0.098 0.000 2.069 347 F HA -0.437 4.287 4.527 0.072 -0.154 0.298 347 F C 0.752 176.582 175.800 0.050 0.000 1.113 347 F CA 4.949 62.993 58.000 0.073 0.000 1.214 347 F CB 0.457 39.500 39.000 0.072 0.000 0.978 347 F HN -0.557 7.979 8.300 0.394 0.000 0.474 348 D N -1.754 118.760 120.400 0.191 0.000 2.149 348 D HA -0.367 4.302 4.640 0.047 0.000 0.198 348 D C 2.230 178.518 176.300 -0.022 0.000 0.990 348 D CA 3.612 57.657 54.000 0.076 0.000 0.839 348 D CB -0.080 40.795 40.800 0.124 0.000 0.948 348 D HN 0.352 8.906 8.370 0.307 0.000 0.460 349 R N -1.407 119.090 120.500 -0.005 0.000 2.062 349 R HA -0.340 3.983 4.340 -0.029 0.000 0.231 349 R C 1.794 178.031 176.300 -0.106 0.000 1.136 349 R CA 3.372 59.452 56.100 -0.032 0.000 0.948 349 R CB -0.146 30.161 30.300 0.013 0.000 0.845 349 R HN -0.093 8.184 8.270 0.047 0.021 0.430 350 N N -1.450 117.163 118.700 -0.144 0.000 2.309 350 N HA -0.164 4.428 4.740 -0.247 0.000 0.182 350 N C 2.205 177.563 175.510 -0.253 0.000 1.018 350 N CA 2.681 55.597 53.050 -0.223 0.000 0.876 350 N CB -0.909 37.460 38.487 -0.197 0.000 0.972 350 N HN 0.147 8.469 8.380 -0.097 0.000 0.434 351 V N 1.755 121.481 119.914 -0.312 0.000 2.295 351 V HA -0.466 3.531 4.120 -0.205 0.000 0.246 351 V C 1.401 177.427 176.094 -0.114 0.000 1.049 351 V CA 4.745 66.898 62.300 -0.246 0.000 1.024 351 V CB -0.557 31.075 31.823 -0.319 0.000 0.648 351 V HN 0.155 8.117 8.190 -0.379 0.000 0.447 352 A N -1.204 121.556 122.820 -0.100 0.000 1.933 352 A HA -0.350 3.947 4.320 -0.038 0.000 0.218 352 A C 1.811 179.348 177.584 -0.079 0.000 1.175 352 A CA 3.219 55.219 52.037 -0.063 0.000 0.628 352 A CB -1.066 17.905 19.000 -0.048 0.000 0.814 352 A HN -0.403 7.679 8.150 -0.113 0.000 0.444 353 A N -1.171 121.577 122.820 -0.121 0.000 1.883 353 A HA -0.364 3.879 4.320 -0.128 0.000 0.217 353 A C 1.962 179.451 177.584 -0.158 0.000 1.186 353 A CA 3.131 55.077 52.037 -0.152 0.000 0.624 353 A CB -0.642 18.224 19.000 -0.223 0.000 0.822 353 A HN -0.064 8.005 8.150 -0.135 0.000 0.444 354 L N -2.200 118.919 121.223 -0.172 0.000 2.083 354 L HA -0.398 3.764 4.340 -0.297 0.000 0.209 354 L C 2.679 179.477 176.870 -0.120 0.000 1.083 354 L CA 2.843 57.545 54.840 -0.229 0.000 0.752 354 L CB -0.468 41.434 42.059 -0.263 0.000 0.899 354 L HN -0.131 7.998 8.230 -0.169 0.000 0.433 355 R N -1.662 118.843 120.500 0.008 0.000 2.081 355 R HA -0.342 4.080 4.340 0.138 0.000 0.235 355 R C 2.574 178.873 176.300 -0.002 0.000 1.131 355 R CA 3.099 59.231 56.100 0.054 0.000 0.960 355 R CB -0.200 30.125 30.300 0.042 0.000 0.856 355 R HN -0.074 8.191 8.270 -0.009 0.000 0.436 356 R N -2.530 117.947 120.500 -0.039 0.000 2.066 356 R HA -0.147 4.175 4.340 -0.030 0.000 0.232 356 R C 2.039 178.303 176.300 -0.060 0.000 1.131 356 R CA 1.458 57.530 56.100 -0.046 0.000 0.955 356 R CB -0.727 29.539 30.300 -0.057 0.000 0.851 356 R HN -0.277 7.962 8.270 -0.053 0.000 0.432 357 S N -1.415 114.228 115.700 -0.095 0.000 2.368 357 S HA -0.211 4.200 4.470 -0.099 0.000 0.225 357 S C 1.092 175.626 174.600 -0.109 0.000 1.030 357 S CA 2.414 60.543 58.200 -0.118 0.000 0.999 357 S CB 0.663 63.757 63.200 -0.177 0.000 0.844 357 S HN 0.085 8.330 8.310 -0.109 0.000 0.459 358 G N -0.546 108.191 108.800 -0.105 0.000 2.130 358 G HA2 -0.209 3.760 3.960 0.014 0.000 0.216 358 G HA3 -0.209 3.724 3.960 -0.045 0.000 0.216 358 G C 0.047 174.842 174.900 -0.175 0.000 0.999 358 G CA -0.100 44.960 45.100 -0.065 0.000 0.686 358 G HN -0.075 8.149 8.290 -0.110 0.000 0.515 359 G N -2.087 106.413 108.800 -0.498 0.000 2.159 359 G HA2 -0.442 2.322 3.960 -1.992 0.000 0.227 359 G HA3 -0.442 2.979 3.960 -0.898 0.000 0.227 359 G C -0.802 173.780 174.900 -0.531 0.000 0.986 359 G CA -0.331 44.153 45.100 -1.027 0.000 0.651 359 G HN 0.087 8.111 8.290 -0.444 0.000 0.523 360 S N 0.126 115.636 115.700 -0.316 0.000 2.513 360 S HA 0.151 4.518 4.470 -0.171 0.000 0.276 360 S C 1.633 176.112 174.600 -0.203 0.000 1.254 360 S CA -2.277 55.801 58.200 -0.203 0.000 1.053 360 S CB 0.531 63.649 63.200 -0.137 0.000 0.958 360 S HN -0.746 7.391 8.310 -0.288 0.000 0.491 361 V N 9.245 129.066 119.914 -0.154 0.000 2.255 361 V HA -0.489 3.537 4.120 -0.157 0.000 0.247 361 V C 1.438 177.458 176.094 -0.123 0.000 1.051 361 V CA 4.242 66.465 62.300 -0.128 0.000 1.018 361 V CB -0.152 31.631 31.823 -0.068 0.000 0.641 361 V HN 0.795 8.909 8.190 -0.127 0.000 0.445 362 Q N -1.497 118.248 119.800 -0.091 0.000 2.084 362 Q HA -0.338 3.967 4.340 -0.058 0.000 0.202 362 Q C 2.640 178.582 176.000 -0.096 0.000 0.978 362 Q CA 3.134 58.893 55.803 -0.074 0.000 0.844 362 Q CB -0.742 27.966 28.738 -0.051 0.000 0.898 362 Q HN -0.005 8.215 8.270 -0.083 0.000 0.426 363 G N -1.857 106.878 108.800 -0.109 0.000 2.422 363 G HA2 -0.300 3.605 3.960 -0.091 0.000 0.218 363 G HA3 -0.300 3.591 3.960 -0.114 0.000 0.218 363 G C 0.663 175.475 174.900 -0.146 0.000 1.146 363 G CA 1.585 46.617 45.100 -0.114 0.000 0.769 363 G HN -0.606 7.618 8.290 -0.110 0.000 0.547 364 A N 3.302 126.008 122.820 -0.191 0.000 1.858 364 A HA -0.188 4.133 4.320 -0.216 -0.130 0.216 364 A C 1.872 179.270 177.584 -0.309 0.000 1.190 364 A CA 2.664 54.554 52.037 -0.244 0.000 0.617 364 A CB -0.293 18.540 19.000 -0.277 0.000 0.827 364 A HN -0.116 7.919 8.150 -0.192 0.000 0.443 365 L N -3.993 117.029 121.223 -0.334 0.000 2.191 365 L HA -0.330 3.556 4.340 -0.756 0.000 0.212 365 L C 1.555 178.313 176.870 -0.188 0.000 1.103 365 L CA 3.064 57.658 54.840 -0.410 0.000 0.769 365 L CB -0.790 41.107 42.059 -0.270 0.000 0.908 365 L HN 0.048 8.119 8.230 -0.265 0.000 0.438 366 D N -0.349 119.978 120.400 -0.122 0.000 2.097 366 D HA -0.332 4.285 4.640 -0.038 0.000 0.195 366 D C 2.192 178.445 176.300 -0.079 0.000 0.989 366 D CA 3.852 57.809 54.000 -0.072 0.000 0.827 366 D CB -0.049 40.715 40.800 -0.061 0.000 0.966 366 D HN 0.141 8.421 8.370 -0.129 0.012 0.456 367 S N 0.384 116.018 115.700 -0.110 0.000 2.368 367 S HA -0.281 4.147 4.470 -0.070 0.000 0.225 367 S C 2.413 176.951 174.600 -0.104 0.000 1.030 367 S CA 3.993 62.133 58.200 -0.100 0.000 0.999 367 S CB -0.055 63.077 63.200 -0.113 0.000 0.844 367 S HN -0.643 7.587 8.310 -0.132 0.000 0.459 368 L N 1.059 122.179 121.223 -0.173 0.000 2.056 368 L HA -0.305 3.971 4.340 -0.106 0.000 0.207 368 L C 2.477 179.346 176.870 -0.003 0.000 1.078 368 L CA 2.950 57.699 54.840 -0.153 0.000 0.749 368 L CB -0.334 41.449 42.059 -0.461 0.000 0.901 368 L HN 0.100 8.113 8.230 -0.244 0.071 0.433 369 L N -0.915 120.320 121.223 0.020 0.000 2.012 369 L HA -0.389 4.014 4.340 0.105 0.000 0.210 369 L C 2.316 179.202 176.870 0.027 0.000 1.073 369 L CA 2.736 57.612 54.840 0.061 0.000 0.748 369 L CB -1.093 40.999 42.059 0.056 0.000 0.891 369 L HN 0.326 8.535 8.230 -0.036 0.000 0.431 370 N N -3.089 115.611 118.700 0.000 0.000 2.453 370 N HA -0.151 4.590 4.740 0.002 0.000 0.183 370 N C 0.880 176.389 175.510 -0.002 0.000 1.041 370 N CA 0.968 54.015 53.050 -0.004 0.000 0.900 370 N CB 0.958 39.435 38.487 -0.017 0.000 0.961 370 N HN -0.168 8.203 8.380 -0.015 0.000 0.443 371 G N -3.074 105.725 108.800 -0.001 0.000 2.147 371 G HA2 -0.438 3.526 3.960 0.007 0.000 0.244 371 G HA3 -0.438 3.526 3.960 0.008 0.000 0.244 371 G C 0.070 174.964 174.900 -0.009 0.000 1.005 371 G CA 0.253 45.354 45.100 0.001 0.000 0.713 371 G HN -0.377 7.754 8.290 -0.005 0.155 0.515 372 D N -0.186 120.201 120.400 -0.022 0.000 2.219 372 D HA -0.109 4.520 4.640 -0.018 0.000 0.205 372 D C 0.227 176.511 176.300 -0.027 0.000 0.970 372 D CA 1.634 55.619 54.000 -0.026 0.000 0.851 372 D CB 0.678 41.456 40.800 -0.036 0.000 0.943 372 D HN -0.170 8.154 8.370 -0.029 0.029 0.488 373 V N 0.000 119.894 119.914 -0.033 0.000 2.409 373 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 373 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 373 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 373 V HN 0.000 8.137 8.190 -0.038 0.030 0.556