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 2sem_1_B DATA FIRST_RESID 256 DATA SEQUENCE TKFVQALFDF NPQESGELAF KRGDVITLIN KDDPNWWEGQ LNNRRGIFPS DATA SEQUENCE NYVCPYNSN 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 256 T HA 0.000 nan 4.350 nan 0.000 0.228 256 T C 0.000 174.423 174.700 -0.462 0.000 1.109 256 T CA 0.000 61.937 62.100 -0.272 0.000 1.349 256 T CB 0.000 68.771 68.868 -0.162 0.000 0.612 257 K N 1.468 121.682 120.400 -0.310 0.000 5.705 257 K HA -0.151 4.169 4.320 0.000 0.000 0.638 257 K C -1.200 175.188 176.600 -0.353 0.000 1.874 257 K CA 0.709 56.864 56.287 -0.221 0.000 1.442 257 K CB -0.679 31.738 32.500 -0.139 0.000 1.832 257 K HN 0.447 nan 8.250 nan 0.000 0.290 258 F N 1.394 121.403 119.950 0.098 0.000 2.522 258 F HA 0.583 5.111 4.527 0.001 0.000 0.324 258 F C 0.622 176.508 175.800 0.143 0.000 1.077 258 F CA -0.938 57.131 58.000 0.114 0.000 0.944 258 F CB 1.738 40.846 39.000 0.181 0.000 1.175 258 F HN 0.215 nan 8.300 nan 0.000 0.468 259 V N 0.082 120.157 119.914 0.269 0.000 2.914 259 V HA 0.748 4.868 4.120 0.000 0.000 0.314 259 V C -1.292 174.809 176.094 0.012 0.000 1.084 259 V CA -0.914 61.493 62.300 0.179 0.000 0.963 259 V CB 1.713 33.661 31.823 0.209 0.000 1.025 259 V HN 0.850 nan 8.190 nan 0.000 0.432 260 Q N 2.725 122.522 119.800 -0.006 0.000 2.353 260 Q HA 0.849 5.189 4.340 0.000 0.000 0.268 260 Q C -0.404 175.472 176.000 -0.207 0.000 1.045 260 Q CA -0.744 54.983 55.803 -0.126 0.000 0.811 260 Q CB 2.262 31.013 28.738 0.022 0.000 1.305 260 Q HN 1.346 nan 8.270 nan 0.000 0.447 261 A N 3.666 126.293 122.820 -0.321 0.000 2.450 261 A HA 0.200 4.520 4.320 0.000 0.000 0.255 261 A C 0.505 177.980 177.584 -0.182 0.000 1.096 261 A CA -0.488 51.364 52.037 -0.309 0.000 0.778 261 A CB 0.153 18.937 19.000 -0.360 0.000 1.031 261 A HN 0.860 nan 8.150 nan 0.000 0.494 262 L N 1.457 122.532 121.223 -0.248 0.000 2.298 262 L HA 0.251 4.591 4.340 0.000 0.000 0.209 262 L C -0.205 176.167 176.870 -0.829 0.000 1.084 262 L CA 1.507 55.968 54.840 -0.631 0.000 0.816 262 L CB -0.941 40.541 42.059 -0.963 0.000 0.967 262 L HN 0.722 nan 8.230 nan 0.000 0.460 263 F N -1.473 118.533 119.950 0.094 0.000 2.629 263 F HA 0.359 4.886 4.527 -0.000 0.000 0.316 263 F C 0.069 176.086 175.800 0.362 0.000 1.081 263 F CA -1.626 56.445 58.000 0.118 0.000 0.954 263 F CB 0.448 39.386 39.000 -0.103 0.000 1.337 263 F HN -0.288 nan 8.300 nan 0.000 0.474 264 D N 0.868 121.553 120.400 0.475 0.000 2.382 264 D HA 0.233 4.873 4.640 0.000 0.000 0.245 264 D C -1.158 175.373 176.300 0.385 0.000 1.120 264 D CA 0.571 54.789 54.000 0.364 0.000 0.890 264 D CB 0.568 41.495 40.800 0.212 0.000 1.201 264 D HN 0.348 nan 8.370 nan 0.000 0.433 265 F N 2.090 121.955 119.950 -0.143 0.000 2.577 265 F HA 0.364 4.891 4.527 -0.000 0.000 0.344 265 F C -1.052 174.540 175.800 -0.347 0.000 1.145 265 F CA -0.983 56.766 58.000 -0.418 0.000 0.996 265 F CB 0.597 38.887 39.000 -1.183 0.000 1.248 265 F HN 0.120 nan 8.300 nan 0.000 0.447 266 N N 7.953 126.257 118.700 -0.660 0.000 2.546 266 N HA 0.336 5.076 4.740 0.000 0.000 0.238 266 N C -2.649 172.363 175.510 -0.831 0.000 0.984 266 N CA -1.554 51.128 53.050 -0.613 0.000 0.935 266 N CB 1.072 39.400 38.487 -0.265 0.000 1.122 266 N HN 0.306 nan 8.380 nan 0.000 0.510 267 P HA -0.068 nan 4.420 nan 0.000 0.264 267 P C -0.475 176.662 177.300 -0.272 0.000 1.183 267 P CA 0.126 62.837 63.100 -0.649 0.000 0.763 267 P CB 1.017 32.481 31.700 -0.395 0.000 0.807 268 Q N 0.350 120.074 119.800 -0.127 0.000 2.247 268 Q HA 0.208 4.548 4.340 0.000 0.000 0.211 268 Q C 0.436 176.408 176.000 -0.047 0.000 0.861 268 Q CA 0.323 56.086 55.803 -0.067 0.000 0.949 268 Q CB 0.875 29.602 28.738 -0.020 0.000 1.115 268 Q HN 0.556 nan 8.270 nan 0.000 0.507 269 E N 0.359 120.530 120.200 -0.048 0.000 2.431 269 E HA 0.376 4.726 4.350 0.000 0.000 0.268 269 E C -0.984 175.580 176.600 -0.060 0.000 0.953 269 E CA -0.581 55.783 56.400 -0.059 0.000 0.810 269 E CB 1.397 31.044 29.700 -0.089 0.000 1.369 269 E HN -0.000 nan 8.360 nan 0.000 0.440 270 S N -0.353 115.308 115.700 -0.065 0.000 2.584 270 S HA 0.522 4.992 4.470 0.000 0.000 0.273 270 S C 1.056 175.626 174.600 -0.050 0.000 1.311 270 S CA 0.102 58.272 58.200 -0.049 0.000 1.034 270 S CB 1.041 64.214 63.200 -0.045 0.000 0.939 270 S HN 1.190 nan 8.310 nan 0.000 0.513 271 G N 1.023 109.815 108.800 -0.012 0.000 2.184 271 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 271 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 271 G C -0.254 174.687 174.900 0.069 0.000 0.975 271 G CA 0.333 45.441 45.100 0.014 0.000 0.642 271 G HN 0.821 nan 8.290 nan 0.000 0.536 272 E N -0.032 120.216 120.200 0.081 0.000 2.194 272 E HA 0.466 4.816 4.350 0.000 0.000 0.284 272 E C -0.039 176.725 176.600 0.273 0.000 1.035 272 E CA -0.848 55.696 56.400 0.240 0.000 0.836 272 E CB 1.547 31.408 29.700 0.268 0.000 1.070 272 E HN 0.200 nan 8.360 nan 0.000 0.401 273 L N 3.495 124.987 121.223 0.450 0.000 2.385 273 L HA 0.217 4.557 4.340 0.000 0.000 0.281 273 L C -0.260 176.840 176.870 0.384 0.000 1.106 273 L CA 0.184 55.272 54.840 0.414 0.000 0.856 273 L CB 0.159 42.541 42.059 0.537 0.000 1.186 273 L HN 0.564 nan 8.230 nan 0.000 0.453 274 A N 5.515 128.403 122.820 0.114 0.000 2.371 274 A HA 0.657 4.977 4.320 0.000 0.000 0.257 274 A C -0.657 177.003 177.584 0.127 0.000 1.089 274 A CA -0.115 51.863 52.037 -0.099 0.000 0.794 274 A CB -0.002 18.914 19.000 -0.140 0.000 1.029 274 A HN 0.813 nan 8.150 nan 0.000 0.488 275 F N -0.812 119.217 119.950 0.131 0.000 2.741 275 F HA 0.699 5.226 4.527 -0.000 0.000 0.311 275 F C -1.017 174.854 175.800 0.117 0.000 1.149 275 F CA -1.490 56.575 58.000 0.109 0.000 0.930 275 F CB 0.955 40.007 39.000 0.088 0.000 1.312 275 F HN 0.352 nan 8.300 nan 0.000 0.450 276 K N 1.060 121.704 120.400 0.407 0.000 2.221 276 K HA 0.429 4.749 4.320 0.000 0.000 0.243 276 K C -0.603 176.157 176.600 0.268 0.000 0.968 276 K CA -0.959 55.493 56.287 0.276 0.000 0.846 276 K CB 2.122 34.706 32.500 0.141 0.000 1.141 276 K HN 0.880 nan 8.250 nan 0.000 0.434 277 R N -0.024 120.597 120.500 0.202 0.000 2.585 277 R HA 0.072 4.412 4.340 0.000 0.000 0.275 277 R C 0.706 177.019 176.300 0.021 0.000 1.018 277 R CA 1.829 57.988 56.100 0.098 0.000 1.072 277 R CB -0.141 30.195 30.300 0.060 0.000 0.953 277 R HN 0.894 nan 8.270 nan 0.000 0.419 278 G N 2.847 111.621 108.800 -0.043 0.000 2.234 278 G HA2 -0.230 3.730 3.960 0.000 0.000 0.235 278 G HA3 -0.230 3.730 3.960 0.000 0.000 0.235 278 G C -0.201 174.631 174.900 -0.114 0.000 0.997 278 G CA 0.167 45.231 45.100 -0.061 0.000 0.623 278 G HN 0.667 nan 8.290 nan 0.000 0.514 279 D N 0.603 120.933 120.400 -0.117 0.000 2.443 279 D HA 0.426 5.066 4.640 0.000 0.000 0.239 279 D C 0.484 176.607 176.300 -0.295 0.000 1.136 279 D CA 0.303 54.201 54.000 -0.171 0.000 0.879 279 D CB 1.664 42.396 40.800 -0.112 0.000 1.195 279 D HN 0.177 nan 8.370 nan 0.000 0.443 280 V N 4.172 123.888 119.914 -0.329 0.000 2.398 280 V HA 0.397 4.517 4.120 0.000 0.000 0.286 280 V C 0.426 176.377 176.094 -0.239 0.000 1.026 280 V CA -0.602 61.446 62.300 -0.420 0.000 0.868 280 V CB 1.246 32.631 31.823 -0.730 0.000 0.982 280 V HN 0.316 nan 8.190 nan 0.000 0.443 281 I N 3.217 123.681 120.570 -0.177 0.000 2.509 281 I HA 0.388 4.558 4.170 0.000 0.000 0.293 281 I C 0.129 176.306 176.117 0.101 0.000 1.020 281 I CA -0.416 60.825 61.300 -0.098 0.000 1.088 281 I CB 2.349 40.134 38.000 -0.358 0.000 1.267 281 I HN 0.444 nan 8.210 nan 0.000 0.430 282 T N 6.499 121.138 114.554 0.142 0.000 2.780 282 T HA 0.349 4.699 4.350 0.000 0.000 0.294 282 T C -0.019 174.709 174.700 0.046 0.000 0.949 282 T CA -0.306 61.832 62.100 0.064 0.000 1.074 282 T CB 0.619 69.520 68.868 0.054 0.000 0.910 282 T HN 0.304 nan 8.240 nan 0.000 0.501 283 L N 4.628 125.841 121.223 -0.017 0.000 2.367 283 L HA 0.318 4.658 4.340 0.000 0.000 0.275 283 L C 0.742 177.593 176.870 -0.031 0.000 1.129 283 L CA 0.031 54.894 54.840 0.039 0.000 0.839 283 L CB 0.457 42.491 42.059 -0.041 0.000 1.133 283 L HN 0.764 nan 8.230 nan 0.000 0.453 284 I N 2.823 123.402 120.570 0.015 0.000 3.443 284 I HA 0.132 4.302 4.170 0.000 0.000 0.277 284 I C 0.207 176.288 176.117 -0.060 0.000 1.169 284 I CA 0.013 61.304 61.300 -0.015 0.000 1.419 284 I CB 0.493 38.514 38.000 0.035 0.000 1.331 284 I HN 0.601 nan 8.210 nan 0.000 0.458 285 N N 0.900 119.555 118.700 -0.074 0.000 2.308 285 N HA 0.254 4.994 4.740 0.000 0.000 0.283 285 N C -0.852 174.513 175.510 -0.242 0.000 1.105 285 N CA -0.636 52.338 53.050 -0.128 0.000 0.840 285 N CB 1.305 39.756 38.487 -0.059 0.000 1.633 285 N HN 0.050 nan 8.380 nan 0.000 0.476 286 K N 1.334 121.523 120.400 -0.352 0.000 3.209 286 K HA 0.322 4.642 4.320 0.000 0.000 0.202 286 K C -0.766 175.685 176.600 -0.250 0.000 1.109 286 K CA -0.522 55.408 56.287 -0.595 0.000 0.968 286 K CB 0.502 32.163 32.500 -1.398 0.000 0.732 286 K HN 0.287 nan 8.250 nan 0.000 0.450 287 D N 1.394 121.737 120.400 -0.095 0.000 2.117 287 D HA -0.141 4.499 4.640 0.000 0.000 0.198 287 D C 0.033 176.365 176.300 0.052 0.000 0.982 287 D CA 1.211 55.197 54.000 -0.022 0.000 0.828 287 D CB 0.131 40.926 40.800 -0.008 0.000 0.967 287 D HN 0.489 nan 8.370 nan 0.000 0.464 288 D N 0.000 120.471 120.400 0.117 0.000 2.312 288 D HA 0.039 4.679 4.640 0.000 0.000 0.252 288 D C -1.820 174.656 176.300 0.293 0.000 1.150 288 D CA -1.786 52.325 54.000 0.186 0.000 0.870 288 D CB 2.249 43.186 40.800 0.228 0.000 1.153 288 D HN -0.130 nan 8.370 nan 0.000 0.457 289 P HA -0.024 nan 4.420 nan 0.000 0.223 289 P C 0.297 177.660 177.300 0.106 0.000 1.151 289 P CA 0.808 64.066 63.100 0.264 0.000 0.787 289 P CB 0.476 32.255 31.700 0.133 0.000 0.788 290 N N -2.701 115.991 118.700 -0.013 0.000 2.510 290 N HA 0.051 4.791 4.740 0.000 0.000 0.186 290 N C -0.353 174.807 175.510 -0.583 0.000 1.051 290 N CA 0.339 53.188 53.050 -0.334 0.000 0.877 290 N CB -0.125 38.195 38.487 -0.280 0.000 1.183 290 N HN 0.110 nan 8.380 nan 0.000 0.443 291 W N 0.897 122.152 121.300 -0.075 0.000 2.282 291 W HA 0.364 5.024 4.660 0.000 0.000 0.322 291 W C -0.802 175.731 176.519 0.024 0.000 1.011 291 W CA -0.881 56.403 57.345 -0.102 0.000 1.392 291 W CB 0.390 29.815 29.460 -0.059 0.000 1.215 291 W HN -0.104 nan 8.180 nan 0.000 0.394 292 W N 2.464 123.540 121.300 -0.372 0.000 2.449 292 W HA 0.375 5.035 4.660 -0.000 0.000 0.331 292 W C 0.182 176.269 176.519 -0.721 0.000 1.119 292 W CA -1.820 55.191 57.345 -0.556 0.000 1.240 292 W CB 0.722 29.761 29.460 -0.701 0.000 1.251 292 W HN 0.202 nan 8.180 nan 0.000 0.576 293 E N 0.877 121.021 120.200 -0.094 0.000 2.179 293 E HA 0.653 5.003 4.350 0.000 0.000 0.275 293 E C -0.115 176.648 176.600 0.272 0.000 0.945 293 E CA -0.318 56.127 56.400 0.075 0.000 0.792 293 E CB 1.406 31.154 29.700 0.080 0.000 1.125 293 E HN 0.597 nan 8.360 nan 0.000 0.397 294 G N 2.223 111.332 108.800 0.515 0.000 2.663 294 G HA2 0.293 4.253 3.960 0.000 0.000 0.299 294 G HA3 0.293 4.253 3.960 0.000 0.000 0.299 294 G C -1.694 173.379 174.900 0.288 0.000 1.372 294 G CA -0.630 44.742 45.100 0.452 0.000 0.781 294 G HN 0.451 nan 8.290 nan 0.000 0.491 295 Q N -0.649 119.259 119.800 0.179 0.000 2.333 295 Q HA 0.693 5.033 4.340 0.000 0.000 0.267 295 Q C -1.559 174.494 176.000 0.088 0.000 1.012 295 Q CA -0.618 55.261 55.803 0.126 0.000 0.824 295 Q CB 1.796 30.593 28.738 0.097 0.000 1.290 295 Q HN 0.532 nan 8.270 nan 0.000 0.449 296 L N 5.242 126.513 121.223 0.080 0.000 2.417 296 L HA 0.505 4.845 4.340 0.000 0.000 0.259 296 L C -0.310 176.590 176.870 0.050 0.000 1.023 296 L CA 0.268 55.134 54.840 0.044 0.000 0.901 296 L CB 0.256 42.348 42.059 0.055 0.000 1.227 296 L HN 0.913 nan 8.230 nan 0.000 0.454 297 N N 3.240 121.962 118.700 0.038 0.000 1.293 297 N HA -0.345 4.395 4.740 0.000 0.000 0.140 297 N C 0.408 175.945 175.510 0.045 0.000 0.753 297 N CA 2.344 55.414 53.050 0.034 0.000 0.979 297 N CB -0.609 37.892 38.487 0.025 0.000 1.228 297 N HN 0.842 nan 8.380 nan 0.000 0.509 298 N N 0.778 119.502 118.700 0.041 0.000 2.313 298 N HA 0.196 4.936 4.740 0.000 0.000 0.207 298 N C -0.296 175.245 175.510 0.052 0.000 1.141 298 N CA 0.316 53.392 53.050 0.043 0.000 0.830 298 N CB 0.111 38.618 38.487 0.033 0.000 1.008 298 N HN 0.399 nan 8.380 nan 0.000 0.481 299 R N 0.235 120.774 120.500 0.066 0.000 2.562 299 R HA 0.452 4.792 4.340 0.000 0.000 0.298 299 R C -0.748 175.617 176.300 0.108 0.000 0.961 299 R CA -0.808 55.341 56.100 0.082 0.000 0.881 299 R CB 2.207 32.560 30.300 0.089 0.000 1.159 299 R HN 0.137 nan 8.270 nan 0.000 0.450 300 R N 1.016 121.583 120.500 0.112 0.000 2.670 300 R HA 0.706 5.046 4.340 0.000 0.000 0.289 300 R C -0.892 175.505 176.300 0.163 0.000 0.965 300 R CA -0.422 55.761 56.100 0.138 0.000 0.899 300 R CB 2.059 32.421 30.300 0.104 0.000 1.173 300 R HN 0.853 nan 8.270 nan 0.000 0.456 301 G N 2.944 111.880 108.800 0.226 0.000 2.315 301 G HA2 0.210 4.170 3.960 0.000 0.000 0.294 301 G HA3 0.210 4.170 3.960 0.000 0.000 0.294 301 G C -1.234 173.870 174.900 0.341 0.000 1.300 301 G CA -0.756 44.487 45.100 0.239 0.000 0.843 301 G HN 0.686 nan 8.290 nan 0.000 0.527 302 I N -1.328 119.425 120.570 0.304 0.000 2.488 302 I HA 0.920 5.090 4.170 0.000 0.000 0.299 302 I C -0.501 175.964 176.117 0.579 0.000 0.984 302 I CA -1.027 60.467 61.300 0.322 0.000 1.250 302 I CB 1.494 39.630 38.000 0.226 0.000 1.389 302 I HN 0.585 nan 8.210 nan 0.000 0.488 303 F N 2.617 122.858 119.950 0.485 0.000 2.613 303 F HA 0.751 5.279 4.527 0.001 0.000 0.310 303 F C -2.985 172.667 175.800 -0.247 0.000 1.085 303 F CA -2.930 55.204 58.000 0.224 0.000 0.945 303 F CB 1.042 40.284 39.000 0.402 0.000 1.298 303 F HN 0.245 nan 8.300 nan 0.000 0.455 304 P HA 0.042 nan 4.420 nan 0.000 0.267 304 P C 0.523 177.508 177.300 -0.525 0.000 1.209 304 P CA 0.168 62.634 63.100 -1.057 0.000 0.763 304 P CB 1.534 32.513 31.700 -1.202 0.000 0.816 305 S N 2.847 118.062 115.700 -0.808 0.000 2.442 305 S HA -0.169 4.301 4.470 0.000 0.000 0.236 305 S C 1.265 175.550 174.600 -0.525 0.000 1.007 305 S CA 0.927 58.509 58.200 -1.030 0.000 0.965 305 S CB -1.002 61.102 63.200 -1.827 0.000 0.773 305 S HN 0.533 nan 8.310 nan 0.000 0.504 306 N N -0.051 118.482 118.700 -0.279 0.000 2.398 306 N HA -0.014 4.726 4.740 0.000 0.000 0.188 306 N C 0.303 175.897 175.510 0.140 0.000 1.122 306 N CA 0.200 53.208 53.050 -0.070 0.000 0.866 306 N CB -0.723 37.730 38.487 -0.058 0.000 0.970 306 N HN 0.488 nan 8.380 nan 0.000 0.462 307 Y N 0.387 120.673 120.300 -0.024 0.000 2.458 307 Y HA 0.300 4.850 4.550 0.000 0.000 0.256 307 Y C 0.875 176.818 175.900 0.072 0.000 1.159 307 Y CA -0.728 57.490 58.100 0.198 0.000 1.261 307 Y CB 0.433 39.062 38.460 0.281 0.000 1.119 307 Y HN 0.048 nan 8.280 nan 0.000 0.524 308 V N -2.741 117.216 119.914 0.072 0.000 3.181 308 V HA 0.860 4.980 4.120 0.000 0.000 0.308 308 V C -0.602 175.487 176.094 -0.008 0.000 1.214 308 V CA -1.450 60.837 62.300 -0.023 0.000 1.053 308 V CB 1.836 33.652 31.823 -0.011 0.000 1.069 308 V HN 0.080 nan 8.190 nan 0.000 0.441 309 C N -1.200 118.112 119.300 0.020 0.000 3.288 309 C HA 0.866 5.326 4.460 0.000 0.000 0.318 309 C C -3.112 171.947 174.990 0.115 0.000 1.356 309 C CA -1.661 57.394 59.018 0.062 0.000 1.359 309 C CB 1.057 28.804 27.740 0.013 0.000 1.688 309 C HN 0.896 nan 8.230 nan 0.000 0.467 310 P HA 0.119 nan 4.420 nan 0.000 0.265 310 P C -1.426 175.977 177.300 0.172 0.000 1.187 310 P CA 0.575 63.772 63.100 0.160 0.000 0.766 310 P CB -0.043 31.727 31.700 0.117 0.000 0.820 311 Y N 3.470 123.824 120.300 0.090 0.000 2.464 311 Y HA 0.257 4.806 4.550 -0.001 0.000 0.326 311 Y C 1.132 177.089 175.900 0.095 0.000 0.969 311 Y CA -0.396 57.742 58.100 0.063 0.000 1.270 311 Y CB 0.187 38.678 38.460 0.052 0.000 1.103 311 Y HN 0.277 nan 8.280 nan 0.000 0.491 312 N N 2.252 120.814 118.700 -0.230 0.000 2.149 312 N HA -0.193 4.547 4.740 0.000 0.000 0.188 312 N C 0.202 175.619 175.510 -0.156 0.000 1.019 312 N CA 1.665 54.628 53.050 -0.145 0.000 0.857 312 N CB -0.248 38.149 38.487 -0.150 0.000 0.997 312 N HN 0.604 nan 8.380 nan 0.000 0.426 313 S N 1.367 116.789 115.700 -0.465 0.000 3.454 313 S HA -0.203 4.267 4.470 0.000 0.000 0.508 313 S C -0.202 174.318 174.600 -0.132 0.000 0.738 313 S CA 0.265 58.310 58.200 -0.259 0.000 1.383 313 S CB -1.735 61.410 63.200 -0.092 0.000 0.945 313 S HN 0.541 nan 8.310 nan 0.000 0.768 314 N N 0.000 118.610 118.700 -0.150 0.000 0.000 314 N HA 0.000 4.740 4.740 0.000 0.000 0.000 314 N CA 0.000 52.999 53.050 -0.085 0.000 0.000 314 N CB 0.000 38.458 38.487 -0.048 0.000 0.000 314 N HN 0.000 nan 8.380 nan 0.000 0.000