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 1igq_1_B DATA FIRST_RESID 302 DATA SEQUENCE DKLKKAIVQV EHDERPARLI LNRRPPAEGY AWLKYEDDGQ EFEANLADVK DATA SEQUENCE LVALIEG 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 302 D HA 0.000 nan 4.640 nan 0.000 0.175 302 D C 0.000 176.300 176.300 0.001 0.000 2.045 302 D CA 0.000 54.001 54.000 0.001 0.000 0.868 302 D CB 0.000 40.801 40.800 0.001 0.000 0.688 303 K N 0.056 120.456 120.400 0.000 0.000 4.290 303 K HA 0.120 4.446 4.320 0.009 0.000 0.551 303 K C -0.173 176.427 176.600 0.000 0.000 1.169 303 K CA 0.640 56.927 56.287 -0.000 0.000 1.215 303 K CB -2.824 29.676 32.500 -0.000 0.000 1.818 303 K HN 1.169 nan 8.250 nan 0.000 0.392 304 L N 2.447 123.670 121.223 0.000 0.000 2.292 304 L HA 0.343 4.689 4.340 0.009 0.000 0.284 304 L C 1.770 178.640 176.870 -0.001 0.000 1.065 304 L CA -0.657 54.183 54.840 0.000 0.000 0.806 304 L CB 1.459 43.518 42.059 0.001 0.000 1.175 304 L HN 0.697 nan 8.230 nan 0.000 0.431 305 K N 2.320 122.720 120.400 -0.001 0.000 2.078 305 K HA 0.057 4.382 4.320 0.009 0.000 0.203 305 K C 0.157 176.756 176.600 -0.002 0.000 1.043 305 K CA 0.958 57.244 56.287 -0.002 0.000 0.960 305 K CB 0.250 32.749 32.500 -0.001 0.000 0.761 305 K HN 0.441 nan 8.250 nan 0.000 0.448 306 K N 1.408 121.807 120.400 -0.002 0.000 3.022 306 K HA 0.322 4.648 4.320 0.009 0.000 0.178 306 K C -1.028 175.572 176.600 -0.001 0.000 1.089 306 K CA -0.346 55.940 56.287 -0.002 0.000 0.916 306 K CB 1.583 34.082 32.500 -0.002 0.000 1.159 306 K HN 0.075 nan 8.250 nan 0.000 0.592 307 A N 1.763 124.583 122.820 -0.001 0.000 2.587 307 A HA 0.124 4.450 4.320 0.009 0.000 0.233 307 A C 0.040 177.625 177.584 0.000 0.000 1.049 307 A CA 0.400 52.437 52.037 0.000 0.000 0.754 307 A CB -0.111 18.889 19.000 -0.000 0.000 0.977 307 A HN 0.601 nan 8.150 nan 0.000 0.509 308 I N 2.307 122.879 120.570 0.003 0.000 2.436 308 I HA 0.273 4.449 4.170 0.009 0.000 0.289 308 I C -0.638 175.483 176.117 0.006 0.000 1.010 308 I CA -0.676 60.627 61.300 0.005 0.000 1.098 308 I CB 2.145 40.151 38.000 0.009 0.000 1.266 308 I HN 0.299 nan 8.210 nan 0.000 0.434 309 V N 6.556 126.472 119.914 0.003 0.000 2.334 309 V HA 0.229 4.354 4.120 0.009 0.000 0.267 309 V C 0.093 176.192 176.094 0.009 0.000 1.040 309 V CA -0.560 61.742 62.300 0.004 0.000 0.866 309 V CB 0.760 32.582 31.823 -0.003 0.000 1.019 309 V HN 0.692 nan 8.190 nan 0.000 0.468 310 Q N 3.467 123.277 119.800 0.017 0.000 2.288 310 Q HA 0.622 4.967 4.340 0.009 0.000 0.254 310 Q C -0.248 175.770 176.000 0.031 0.000 0.932 310 Q CA -0.271 55.549 55.803 0.028 0.000 0.902 310 Q CB 2.137 30.894 28.738 0.032 0.000 1.203 310 Q HN 0.763 nan 8.270 nan 0.000 0.415 311 V N -1.022 118.919 119.914 0.045 0.000 3.156 311 V HA 0.675 4.800 4.120 0.009 0.000 0.310 311 V C -1.232 174.920 176.094 0.097 0.000 1.234 311 V CA -1.005 61.329 62.300 0.056 0.000 1.065 311 V CB 2.312 34.157 31.823 0.036 0.000 1.088 311 V HN 0.831 nan 8.190 nan 0.000 0.451 312 E N 0.176 120.446 120.200 0.117 0.000 2.293 312 E HA 0.561 4.916 4.350 0.009 0.000 0.270 312 E C -1.751 174.995 176.600 0.243 0.000 0.879 312 E CA -0.687 55.811 56.400 0.164 0.000 0.756 312 E CB 1.644 31.410 29.700 0.110 0.000 1.208 312 E HN 0.989 nan 8.360 nan 0.000 0.428 313 H N 3.732 122.923 119.070 0.201 0.000 2.947 313 H HA 0.160 4.722 4.556 0.009 0.000 0.354 313 H C -0.967 174.510 175.328 0.249 0.000 1.085 313 H CA -0.412 55.776 56.048 0.233 0.000 1.253 313 H CB 1.218 31.171 29.762 0.318 0.000 1.757 313 H HN 0.701 nan 8.280 nan 0.000 0.523 314 D N 4.145 124.340 120.400 -0.341 0.000 2.751 314 D HA -0.200 4.446 4.640 0.009 0.000 0.233 314 D C 0.035 176.281 176.300 -0.091 0.000 1.149 314 D CA 1.654 55.501 54.000 -0.255 0.000 0.682 314 D CB -0.852 39.778 40.800 -0.284 0.000 1.068 314 D HN 0.883 nan 8.370 nan 0.000 0.429 315 E N -2.273 117.910 120.200 -0.028 0.000 2.791 315 E HA -0.302 4.054 4.350 0.009 0.000 0.271 315 E C 0.045 176.654 176.600 0.015 0.000 1.044 315 E CA 0.850 57.249 56.400 -0.001 0.000 0.814 315 E CB -0.884 28.800 29.700 -0.026 0.000 1.400 315 E HN 0.502 nan 8.360 nan 0.000 0.423 316 R N 0.095 120.638 120.500 0.072 0.000 2.534 316 R HA 0.386 4.732 4.340 0.009 0.000 0.301 316 R C -2.677 173.752 176.300 0.216 0.000 0.961 316 R CA -2.177 53.981 56.100 0.095 0.000 0.871 316 R CB 1.456 31.749 30.300 -0.012 0.000 1.170 316 R HN -0.171 nan 8.270 nan 0.000 0.446 317 P HA 0.111 nan 4.420 nan 0.000 0.268 317 P C -1.099 176.355 177.300 0.256 0.000 1.205 317 P CA 0.165 63.367 63.100 0.171 0.000 0.771 317 P CB 1.084 32.850 31.700 0.111 0.000 0.858 318 A N 2.572 125.514 122.820 0.203 0.000 2.581 318 A HA 0.794 5.120 4.320 0.009 0.000 0.290 318 A C -1.202 176.431 177.584 0.083 0.000 1.119 318 A CA -0.737 51.405 52.037 0.175 0.000 0.670 318 A CB 1.524 20.619 19.000 0.157 0.000 1.280 318 A HN 0.614 nan 8.150 nan 0.000 0.425 319 R N 0.242 120.765 120.500 0.039 0.000 2.807 319 R HA 0.796 5.142 4.340 0.009 0.000 0.276 319 R C -1.333 174.949 176.300 -0.030 0.000 0.979 319 R CA -0.783 55.324 56.100 0.011 0.000 0.928 319 R CB 1.065 31.377 30.300 0.019 0.000 1.191 319 R HN 0.544 nan 8.270 nan 0.000 0.471 320 L N 2.552 123.756 121.223 -0.032 0.000 2.439 320 L HA 0.274 4.619 4.340 0.009 0.000 0.269 320 L C 0.216 177.071 176.870 -0.025 0.000 1.179 320 L CA -0.406 54.406 54.840 -0.046 0.000 0.828 320 L CB 0.592 42.631 42.059 -0.033 0.000 1.106 320 L HN 0.545 nan 8.230 nan 0.000 0.467 321 I N 3.986 124.549 120.570 -0.011 0.000 2.287 321 I HA 0.062 4.237 4.170 0.009 0.000 0.290 321 I C 0.938 177.055 176.117 0.001 0.000 1.069 321 I CA -0.196 61.100 61.300 -0.007 0.000 1.237 321 I CB 0.992 38.986 38.000 -0.009 0.000 1.418 321 I HN 0.627 nan 8.210 nan 0.000 0.481 322 L N 5.209 126.426 121.223 -0.010 0.000 2.291 322 L HA -0.100 4.246 4.340 0.009 0.000 0.214 322 L C 1.730 178.595 176.870 -0.009 0.000 1.120 322 L CA 0.624 55.461 54.840 -0.005 0.000 0.799 322 L CB -0.465 41.589 42.059 -0.008 0.000 0.925 322 L HN 0.736 nan 8.230 nan 0.000 0.446 323 N N 0.070 118.755 118.700 -0.026 0.000 2.251 323 N HA -0.010 4.735 4.740 0.009 0.000 0.217 323 N C 0.244 175.720 175.510 -0.057 0.000 1.124 323 N CA -0.109 52.919 53.050 -0.036 0.000 0.843 323 N CB 0.194 38.655 38.487 -0.043 0.000 1.024 323 N HN 0.219 nan 8.380 nan 0.000 0.501 324 R N 0.562 121.029 120.500 -0.055 0.000 2.480 324 R HA 0.319 4.665 4.340 0.009 0.000 0.306 324 R C -0.677 175.654 176.300 0.051 0.000 0.958 324 R CA -0.803 55.237 56.100 -0.101 0.000 0.861 324 R CB 1.690 31.779 30.300 -0.351 0.000 1.171 324 R HN 0.067 nan 8.270 nan 0.000 0.445 325 R N 5.055 125.590 120.500 0.058 0.000 2.458 325 R HA 0.119 4.464 4.340 0.009 0.000 0.303 325 R C -2.091 174.348 176.300 0.233 0.000 1.013 325 R CA -0.982 55.185 56.100 0.111 0.000 1.026 325 R CB 0.445 30.788 30.300 0.072 0.000 0.948 325 R HN 0.389 nan 8.270 nan 0.000 0.417 326 P HA 0.050 nan 4.420 nan 0.000 0.271 326 P C -2.060 175.286 177.300 0.077 0.000 1.218 326 P CA -1.056 62.127 63.100 0.138 0.000 0.780 326 P CB 0.593 32.337 31.700 0.073 0.000 0.901 327 P HA 0.068 nan 4.420 nan 0.000 0.229 327 P C -0.149 177.091 177.300 -0.100 0.000 1.160 327 P CA 1.026 64.089 63.100 -0.061 0.000 0.777 327 P CB 0.435 32.020 31.700 -0.191 0.000 0.814 328 A N -0.839 121.932 122.820 -0.082 0.000 2.601 328 A HA 0.348 4.674 4.320 0.009 0.000 0.291 328 A C -1.144 176.506 177.584 0.109 0.000 1.075 328 A CA -0.727 51.291 52.037 -0.032 0.000 0.671 328 A CB 0.569 19.467 19.000 -0.170 0.000 1.277 328 A HN -0.043 nan 8.150 nan 0.000 0.417 329 E N 0.083 120.345 120.200 0.104 0.000 2.417 329 E HA 0.379 4.735 4.350 0.009 0.000 0.261 329 E C 1.182 177.867 176.600 0.142 0.000 1.000 329 E CA 1.367 57.825 56.400 0.097 0.000 0.919 329 E CB 0.160 29.894 29.700 0.057 0.000 0.955 329 E HN 2.054 nan 8.360 nan 0.000 0.455 330 G N 3.285 112.122 108.800 0.062 0.000 2.175 330 G HA2 -0.281 3.684 3.960 0.009 0.000 0.244 330 G HA3 -0.281 3.684 3.960 0.009 0.000 0.244 330 G C -0.580 174.197 174.900 -0.205 0.000 0.982 330 G CA 0.252 45.321 45.100 -0.052 0.000 0.641 330 G HN 0.509 nan 8.290 nan 0.000 0.527 331 Y N 0.421 120.667 120.300 -0.090 0.000 2.567 331 Y HA 0.800 5.359 4.550 0.015 0.000 0.333 331 Y C 0.551 176.352 175.900 -0.165 0.000 1.106 331 Y CA -0.160 57.851 58.100 -0.148 0.000 1.157 331 Y CB 2.163 40.514 38.460 -0.183 0.000 1.277 331 Y HN 0.713 nan 8.280 nan 0.000 0.490 332 A N 0.016 122.780 122.820 -0.093 0.000 2.610 332 A HA 0.613 4.938 4.320 0.009 0.000 0.291 332 A C -2.321 175.095 177.584 -0.280 0.000 1.086 332 A CA -0.933 51.033 52.037 -0.119 0.000 0.677 332 A CB 0.521 19.469 19.000 -0.087 0.000 1.278 332 A HN 0.730 nan 8.150 nan 0.000 0.414 333 W N 0.492 121.675 121.300 -0.195 0.000 2.287 333 W HA 0.570 5.230 4.660 -0.000 0.000 0.313 333 W C -0.563 175.737 176.519 -0.364 0.000 1.267 333 W CA 0.195 57.365 57.345 -0.291 0.000 1.201 333 W CB 1.098 30.448 29.460 -0.183 0.000 1.196 333 W HN 0.427 nan 8.180 nan 0.000 0.536 334 L N 2.749 123.753 121.223 -0.365 0.000 2.323 334 L HA 0.506 4.852 4.340 0.009 0.000 0.265 334 L C -0.402 176.315 176.870 -0.255 0.000 1.012 334 L CA -1.881 52.725 54.840 -0.391 0.000 0.820 334 L CB 1.723 43.391 42.059 -0.652 0.000 1.334 334 L HN 0.266 nan 8.230 nan 0.000 0.427 335 K N 0.791 121.133 120.400 -0.097 0.000 2.413 335 K HA 0.455 4.780 4.320 0.009 0.000 0.257 335 K C -1.407 175.257 176.600 0.107 0.000 0.946 335 K CA -0.505 55.809 56.287 0.043 0.000 0.823 335 K CB 0.828 33.363 32.500 0.058 0.000 1.109 335 K HN 0.436 nan 8.250 nan 0.000 0.427 336 Y N 2.448 122.907 120.300 0.265 0.000 2.411 336 Y HA -0.036 4.519 4.550 0.008 0.000 0.333 336 Y C 1.514 177.485 175.900 0.118 0.000 1.186 336 Y CA -0.334 57.884 58.100 0.196 0.000 1.381 336 Y CB 0.926 39.486 38.460 0.167 0.000 1.273 336 Y HN 0.656 nan 8.280 nan 0.000 0.546 337 E N 1.661 122.022 120.200 0.268 0.000 2.152 337 E HA -0.161 4.194 4.350 0.009 0.000 0.192 337 E C 1.415 178.088 176.600 0.122 0.000 0.983 337 E CA 1.305 57.799 56.400 0.156 0.000 0.818 337 E CB -0.183 29.589 29.700 0.119 0.000 0.758 337 E HN 0.847 nan 8.360 nan 0.000 0.467 338 D N 1.217 121.686 120.400 0.115 0.000 2.144 338 D HA -0.172 4.474 4.640 0.009 0.000 0.199 338 D C 1.037 177.368 176.300 0.052 0.000 0.984 338 D CA 1.651 55.683 54.000 0.053 0.000 0.834 338 D CB -0.277 40.524 40.800 0.002 0.000 0.955 338 D HN 0.245 nan 8.370 nan 0.000 0.465 339 D N -3.117 117.331 120.400 0.080 0.000 2.538 339 D HA 0.212 4.858 4.640 0.009 0.000 0.241 339 D C 1.522 177.885 176.300 0.106 0.000 1.297 339 D CA 0.137 54.180 54.000 0.072 0.000 0.804 339 D CB -0.051 40.776 40.800 0.045 0.000 1.122 339 D HN 0.306 nan 8.370 nan 0.000 0.519 340 G N 1.038 109.927 108.800 0.148 0.000 2.168 340 G HA2 -0.383 3.583 3.960 0.009 0.000 0.263 340 G HA3 -0.383 3.583 3.960 0.009 0.000 0.263 340 G C 0.144 175.154 174.900 0.184 0.000 0.977 340 G CA 0.429 45.617 45.100 0.147 0.000 0.659 340 G HN 0.695 nan 8.290 nan 0.000 0.533 341 Q N 0.794 120.745 119.800 0.251 0.000 2.300 341 Q HA 0.297 4.643 4.340 0.009 0.000 0.280 341 Q C -0.058 176.168 176.000 0.376 0.000 1.033 341 Q CA 0.399 56.382 55.803 0.299 0.000 0.903 341 Q CB 0.236 29.179 28.738 0.343 0.000 1.195 341 Q HN 0.604 nan 8.270 nan 0.000 0.386 342 E N 4.295 124.691 120.200 0.327 0.000 2.175 342 E HA 0.480 4.835 4.350 0.009 0.000 0.278 342 E C -0.942 176.004 176.600 0.577 0.000 0.969 342 E CA -0.447 56.165 56.400 0.353 0.000 0.796 342 E CB 0.919 30.732 29.700 0.188 0.000 1.104 342 E HN 0.519 nan 8.360 nan 0.000 0.395 343 F N -1.333 118.783 119.950 0.275 0.000 2.713 343 F HA 0.412 4.943 4.527 0.006 0.000 0.311 343 F C -1.122 174.509 175.800 -0.281 0.000 1.141 343 F CA -1.235 56.813 58.000 0.081 0.000 0.939 343 F CB 1.123 40.138 39.000 0.025 0.000 1.325 343 F HN 0.152 nan 8.300 nan 0.000 0.453 344 E N 1.931 121.700 120.200 -0.718 0.000 2.105 344 E HA 0.582 4.938 4.350 0.009 0.000 0.285 344 E C -0.706 175.662 176.600 -0.387 0.000 1.055 344 E CA -0.644 55.221 56.400 -0.891 0.000 0.843 344 E CB 1.415 30.571 29.700 -0.907 0.000 1.067 344 E HN 0.794 nan 8.360 nan 0.000 0.398 345 A N 3.951 126.501 122.820 -0.450 0.000 2.355 345 A HA 0.332 4.658 4.320 0.009 0.000 0.324 345 A C -0.356 177.113 177.584 -0.192 0.000 1.117 345 A CA -0.880 50.985 52.037 -0.287 0.000 0.785 345 A CB 1.081 19.693 19.000 -0.646 0.000 1.254 345 A HN 0.550 nan 8.150 nan 0.000 0.453 346 N N 1.981 120.538 118.700 -0.239 0.000 2.442 346 N HA 0.131 4.877 4.740 0.009 0.000 0.265 346 N C 0.722 176.020 175.510 -0.352 0.000 1.138 346 N CA -0.141 52.518 53.050 -0.651 0.000 0.956 346 N CB 0.579 38.781 38.487 -0.476 0.000 1.067 346 N HN 0.615 nan 8.380 nan 0.000 0.474 347 L N 3.038 124.049 121.223 -0.354 0.000 2.265 347 L HA -0.153 4.192 4.340 0.009 0.000 0.215 347 L C 2.181 178.980 176.870 -0.119 0.000 1.117 347 L CA 1.046 55.771 54.840 -0.192 0.000 0.782 347 L CB -0.302 41.663 42.059 -0.157 0.000 0.914 347 L HN 0.632 nan 8.230 nan 0.000 0.441 348 A N -0.471 122.265 122.820 -0.140 0.000 2.019 348 A HA -0.187 4.138 4.320 0.009 0.000 0.219 348 A C 1.509 179.078 177.584 -0.025 0.000 1.164 348 A CA 1.669 53.660 52.037 -0.078 0.000 0.644 348 A CB -0.263 18.684 19.000 -0.087 0.000 0.805 348 A HN 0.376 nan 8.150 nan 0.000 0.449 349 D N -0.646 119.759 120.400 0.008 0.000 2.368 349 D HA 0.238 4.884 4.640 0.009 0.000 0.218 349 D C -0.415 175.999 176.300 0.191 0.000 1.112 349 D CA 0.209 54.270 54.000 0.102 0.000 0.834 349 D CB 0.582 41.486 40.800 0.174 0.000 0.953 349 D HN 0.145 nan 8.370 nan 0.000 0.505 350 V N 1.113 121.086 119.914 0.098 0.000 2.417 350 V HA 0.210 4.335 4.120 0.009 0.000 0.291 350 V C 0.220 176.346 176.094 0.054 0.000 1.024 350 V CA -1.002 61.356 62.300 0.096 0.000 0.861 350 V CB 2.454 34.281 31.823 0.007 0.000 0.985 350 V HN -0.156 nan 8.190 nan 0.000 0.436 351 K N 4.010 124.452 120.400 0.069 0.000 2.211 351 K HA 0.506 4.832 4.320 0.009 0.000 0.275 351 K C -0.838 175.784 176.600 0.037 0.000 1.024 351 K CA -0.734 55.580 56.287 0.045 0.000 0.887 351 K CB 1.153 33.681 32.500 0.048 0.000 1.084 351 K HN 0.461 nan 8.250 nan 0.000 0.463 352 L N 5.074 126.310 121.223 0.022 0.000 2.380 352 L HA 0.098 4.444 4.340 0.009 0.000 0.273 352 L C 0.387 177.270 176.870 0.021 0.000 1.138 352 L CA 0.497 55.347 54.840 0.017 0.000 0.832 352 L CB 1.566 43.630 42.059 0.008 0.000 1.124 352 L HN 0.690 nan 8.230 nan 0.000 0.454 353 V N 2.812 122.740 119.914 0.023 0.000 3.054 353 V HA 0.638 4.764 4.120 0.009 0.000 0.227 353 V C 0.238 176.343 176.094 0.019 0.000 1.252 353 V CA 0.603 62.918 62.300 0.024 0.000 1.279 353 V CB 0.423 32.266 31.823 0.033 0.000 1.118 353 V HN 0.840 nan 8.190 nan 0.000 0.504 354 A N 0.016 122.847 122.820 0.018 0.000 2.612 354 A HA 0.776 5.101 4.320 0.009 0.000 0.293 354 A C -2.232 175.360 177.584 0.013 0.000 1.075 354 A CA -0.353 51.693 52.037 0.015 0.000 0.680 354 A CB 1.806 20.816 19.000 0.017 0.000 1.279 354 A HN 0.278 nan 8.150 nan 0.000 0.411 355 L N 2.300 123.529 121.223 0.010 0.000 2.343 355 L HA 0.850 5.195 4.340 0.009 0.000 0.278 355 L C -0.631 176.244 176.870 0.008 0.000 0.996 355 L CA -0.318 54.527 54.840 0.008 0.000 0.831 355 L CB 0.874 42.936 42.059 0.005 0.000 1.232 355 L HN 0.799 nan 8.230 nan 0.000 0.413 356 I N 0.478 121.053 120.570 0.009 0.000 3.108 356 I HA 0.743 4.919 4.170 0.009 0.000 0.312 356 I C -0.638 175.483 176.117 0.007 0.000 1.095 356 I CA -0.975 60.330 61.300 0.008 0.000 1.000 356 I CB 1.827 39.833 38.000 0.011 0.000 1.229 356 I HN 0.558 nan 8.210 nan 0.000 0.454 357 E N 1.542 121.746 120.200 0.006 0.000 2.331 357 E HA 0.593 4.949 4.350 0.009 0.000 0.272 357 E C -0.187 176.417 176.600 0.006 0.000 1.036 357 E CA -0.082 56.321 56.400 0.005 0.000 0.864 357 E CB 1.322 31.025 29.700 0.004 0.000 1.035 357 E HN 0.860 nan 8.360 nan 0.000 0.408 358 G N 0.000 108.803 108.800 0.004 0.000 5.446 358 G HA2 0.000 3.966 3.960 0.009 0.000 0.244 358 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 358 G CA 0.000 45.103 45.100 0.004 0.000 0.502 358 G HN 0.000 nan 8.290 nan 0.000 0.925