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 2kft_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXKNED DATA SEQUENCE ECAVCRDGGE LICCDGCPRA FHLACLSPPL REIPSGTWRC SSCLQATVQE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 -2 G C 0.000 174.904 174.900 0.006 0.000 0.946 -2 G CA 0.000 45.103 45.100 0.004 0.000 0.502 295 N N -1.669 117.046 118.700 0.025 0.000 1.732 295 N HA -0.513 4.243 4.740 0.027 0.000 0.111 295 N C -0.891 174.621 175.510 0.004 0.000 0.804 295 N CA 1.607 54.670 53.050 0.023 0.000 0.845 295 N CB -0.557 37.955 38.487 0.040 0.000 0.814 295 N HN -0.072 8.326 8.380 0.030 0.000 0.729 296 E N 1.651 121.847 120.200 -0.007 0.000 2.512 296 E HA -0.088 4.254 4.350 -0.013 0.000 0.195 296 E C -0.261 176.320 176.600 -0.032 0.000 1.083 296 E CA -0.968 55.420 56.400 -0.020 0.000 0.873 296 E CB 0.039 29.723 29.700 -0.027 0.000 0.897 296 E HN -0.320 8.039 8.360 -0.003 0.000 0.514 297 D N -5.640 114.741 120.400 -0.032 0.000 2.686 297 D HA -0.426 4.187 4.640 -0.045 0.000 0.235 297 D C -1.672 174.587 176.300 -0.069 0.000 1.160 297 D CA 1.298 55.271 54.000 -0.044 0.000 0.645 297 D CB -2.485 38.297 40.800 -0.030 0.000 1.039 297 D HN -0.469 7.941 8.370 -0.021 -0.053 0.423 298 E N -7.791 112.350 120.200 -0.099 0.000 2.354 298 E HA 0.456 4.905 4.350 -0.135 -0.180 0.283 298 E C -1.707 174.765 176.600 -0.214 0.000 0.938 298 E CA -2.226 54.094 56.400 -0.134 0.000 0.777 298 E CB 3.583 33.225 29.700 -0.096 0.000 1.222 298 E HN -0.754 7.734 8.360 -0.096 -0.185 0.423 299 C N 4.328 123.458 119.300 -0.283 0.000 2.633 299 C HA 0.184 4.493 4.460 -0.464 -0.127 0.415 299 C C 1.445 176.210 174.990 -0.375 0.000 1.393 299 C CA -0.391 58.392 59.018 -0.392 0.000 1.700 299 C CB -0.029 27.461 27.740 -0.417 0.000 2.541 299 C HN 0.296 8.371 8.230 -0.258 0.000 0.603 300 A N 8.478 130.904 122.820 -0.656 0.000 2.248 300 A HA -0.084 4.051 4.320 -0.308 0.000 0.210 300 A C -0.705 176.700 177.584 -0.299 0.000 1.174 300 A CA 1.815 53.535 52.037 -0.527 0.000 0.750 300 A CB -0.465 18.081 19.000 -0.757 0.000 0.780 300 A HN 0.646 8.186 8.150 -1.017 0.000 0.478 301 V N -8.565 111.217 119.914 -0.220 0.000 3.562 301 V HA 0.281 4.402 4.120 0.002 0.000 0.270 301 V C -0.039 176.062 176.094 0.012 0.000 1.418 301 V CA 1.099 63.386 62.300 -0.022 0.000 1.033 301 V CB 1.068 32.951 31.823 0.101 0.000 0.820 301 V HN -0.683 7.221 8.190 -0.288 0.113 0.441 302 C N 0.283 119.582 119.300 -0.002 0.000 3.123 302 C HA 0.251 4.735 4.460 0.041 0.000 0.399 302 C C 0.209 175.199 174.990 -0.000 0.000 1.320 302 C CA -0.051 58.989 59.018 0.037 0.000 1.949 302 C CB 1.716 29.535 27.740 0.132 0.000 2.692 302 C HN -0.449 7.634 8.230 -0.063 0.109 0.623 303 R N -2.715 117.757 120.500 -0.046 0.000 3.963 303 R HA -0.358 3.992 4.340 -0.077 -0.055 0.394 303 R C -1.788 174.491 176.300 -0.035 0.000 1.131 303 R CA 1.314 57.384 56.100 -0.050 0.000 1.059 303 R CB -3.563 26.719 30.300 -0.030 0.000 1.614 303 R HN 0.500 8.614 8.270 -0.084 0.106 0.546 304 D N -2.054 118.334 120.400 -0.020 0.000 2.538 304 D HA 0.263 4.900 4.640 -0.005 0.000 0.262 304 D C -0.033 176.250 176.300 -0.027 0.000 1.186 304 D CA -0.924 53.078 54.000 0.002 0.000 1.090 304 D CB 2.408 43.241 40.800 0.054 0.000 1.187 304 D HN -0.239 8.050 8.370 -0.014 0.073 0.614 305 G N -3.464 105.343 108.800 0.012 0.000 3.135 305 G HA2 0.160 4.076 3.960 -0.074 0.000 0.159 305 G HA3 0.160 4.121 3.960 0.001 0.000 0.159 305 G C -1.334 173.593 174.900 0.045 0.000 1.244 305 G CA -1.305 43.786 45.100 -0.015 0.000 0.965 305 G HN 0.106 8.426 8.290 0.050 0.000 0.599 306 G N -2.138 106.701 108.800 0.066 0.000 2.610 306 G HA2 -0.254 3.772 3.960 0.110 0.000 0.304 306 G HA3 -0.254 3.942 3.960 0.393 0.000 0.304 306 G C -1.624 173.312 174.900 0.060 0.000 1.309 306 G CA -0.479 44.713 45.100 0.153 0.000 0.906 306 G HN -0.236 8.072 8.290 0.029 0.000 0.521 307 E N 1.324 121.591 120.200 0.112 0.000 2.129 307 E HA 0.172 4.525 4.350 0.005 0.000 0.283 307 E C -0.786 175.818 176.600 0.007 0.000 1.080 307 E CA -0.456 55.971 56.400 0.045 0.000 0.867 307 E CB 0.272 30.000 29.700 0.047 0.000 1.056 307 E HN 0.172 8.638 8.360 0.177 0.000 0.404 308 L N 3.477 124.654 121.223 -0.077 0.000 2.354 308 L HA 0.839 5.269 4.340 -0.097 -0.149 0.264 308 L C -0.653 176.167 176.870 -0.082 0.000 1.008 308 L CA -2.625 52.145 54.840 -0.117 0.000 0.819 308 L CB 2.640 44.573 42.059 -0.210 0.000 1.339 308 L HN -0.046 8.145 8.230 -0.065 0.000 0.420 309 I N 1.429 121.941 120.570 -0.096 0.000 2.321 309 I HA 0.309 4.392 4.170 -0.146 0.000 0.291 309 I C -1.045 175.070 176.117 -0.003 0.000 0.998 309 I CA -1.761 59.429 61.300 -0.184 0.000 1.227 309 I CB 1.872 39.535 38.000 -0.562 0.000 1.368 309 I HN 0.698 8.812 8.210 -0.060 0.061 0.466 310 C N 7.929 127.275 119.300 0.076 0.000 2.593 310 C HA 0.232 5.010 4.460 0.232 -0.179 0.409 310 C C -0.227 175.038 174.990 0.458 0.000 1.304 310 C CA -0.583 58.566 59.018 0.218 0.000 2.007 310 C CB 0.803 28.617 27.740 0.123 0.000 2.614 310 C HN 0.197 8.437 8.230 0.016 0.000 0.585 311 C N 7.686 127.291 119.300 0.509 0.000 2.452 311 C HA 0.007 4.952 4.460 0.610 -0.120 0.379 311 C C 0.275 175.372 174.990 0.178 0.000 1.275 311 C CA -0.051 59.206 59.018 0.398 0.000 2.056 311 C CB 1.034 28.885 27.740 0.185 0.000 2.506 311 C HN 0.547 9.016 8.230 0.398 0.000 0.560 312 D N 5.738 126.201 120.400 0.105 0.000 2.323 312 D HA 0.039 4.725 4.640 0.077 0.000 0.209 312 D C 1.183 177.484 176.300 0.002 0.000 0.973 312 D CA 2.517 56.551 54.000 0.056 0.000 0.874 312 D CB 0.439 41.271 40.800 0.053 0.000 0.930 312 D HN 0.318 8.738 8.370 0.083 0.000 0.521 313 G N -1.539 107.233 108.800 -0.046 0.000 2.683 313 G HA2 -0.005 3.931 3.960 -0.041 0.000 0.213 313 G HA3 -0.005 3.898 3.960 -0.095 0.000 0.213 313 G C -1.135 173.752 174.900 -0.022 0.000 1.142 313 G CA 0.564 45.631 45.100 -0.055 0.000 0.793 313 G HN -0.246 7.952 8.290 -0.084 0.042 0.534 314 C N -3.542 115.762 119.300 0.006 0.000 3.312 314 C HA 0.416 4.887 4.460 0.019 0.000 0.332 314 C C -1.911 173.115 174.990 0.060 0.000 1.340 314 C CA -3.385 55.650 59.018 0.028 0.000 1.265 314 C CB 0.940 28.697 27.740 0.028 0.000 1.563 314 C HN -0.751 7.452 8.230 0.015 0.036 0.471 315 P HA 0.053 4.505 4.420 0.053 0.000 0.249 315 P C -1.722 175.607 177.300 0.049 0.000 1.686 315 P CA -0.001 63.126 63.100 0.046 0.000 0.873 315 P CB -1.864 29.850 31.700 0.023 0.000 1.828 316 R N -1.629 118.929 120.500 0.098 0.000 2.711 316 R HA 0.260 4.597 4.340 -0.006 0.000 0.284 316 R C -2.286 174.115 176.300 0.167 0.000 0.968 316 R CA -1.172 54.978 56.100 0.085 0.000 0.924 316 R CB 4.504 34.885 30.300 0.135 0.000 1.162 316 R HN 0.082 8.332 8.270 0.133 0.100 0.465 317 A N 0.740 123.553 122.820 -0.010 0.000 2.380 317 A HA 0.987 5.641 4.320 0.237 -0.192 0.315 317 A C -2.118 175.368 177.584 -0.164 0.000 1.101 317 A CA -2.426 49.632 52.037 0.036 0.000 0.771 317 A CB 3.694 22.660 19.000 -0.057 0.000 1.287 317 A HN 0.061 8.114 8.150 -0.162 0.000 0.436 318 F N -2.609 117.324 119.950 -0.029 0.000 2.588 318 F HA 0.244 4.752 4.527 -0.031 0.000 0.310 318 F C -0.130 175.620 175.800 -0.083 0.000 1.082 318 F CA -0.633 57.351 58.000 -0.027 0.000 0.929 318 F CB 4.931 43.988 39.000 0.095 0.000 1.254 318 F HN -0.056 8.356 8.300 0.194 0.004 0.455 319 H N 4.494 123.654 119.070 0.150 0.000 2.787 319 H HA 0.148 4.927 4.556 0.025 -0.208 0.302 319 H C 0.714 176.072 175.328 0.050 0.000 1.098 319 H CA 0.601 56.686 56.048 0.063 0.000 1.192 319 H CB -1.352 28.437 29.762 0.045 0.000 1.316 319 H HN 0.702 9.128 8.280 0.244 0.000 0.590 320 L N -2.214 119.091 121.223 0.136 0.000 3.572 320 L HA -0.551 3.755 4.340 -0.058 0.000 0.053 320 L C 0.823 177.735 176.870 0.070 0.000 4.349 320 L CA 3.289 58.149 54.840 0.033 0.000 0.629 320 L CB -2.208 39.853 42.059 0.004 0.000 3.504 320 L HN -0.035 8.148 8.230 0.133 0.128 0.812 321 A N -1.258 121.609 122.820 0.077 0.000 2.168 321 A HA -0.111 4.238 4.320 0.048 0.000 0.215 321 A C 0.776 178.424 177.584 0.107 0.000 1.152 321 A CA 2.072 54.149 52.037 0.066 0.000 0.716 321 A CB -0.294 18.727 19.000 0.035 0.000 0.794 321 A HN 0.012 8.180 8.150 0.075 0.027 0.465 322 C N -2.012 117.399 119.300 0.185 0.000 2.491 322 C HA -0.049 4.517 4.460 0.176 0.000 0.277 322 C C 0.335 175.503 174.990 0.297 0.000 1.455 322 C CA 0.352 59.518 59.018 0.247 0.000 1.758 322 C CB -1.655 26.287 27.740 0.337 0.000 1.745 322 C HN -0.669 7.495 8.230 0.212 0.194 0.558 323 L N -1.149 120.202 121.223 0.212 0.000 2.418 323 L HA -0.036 4.332 4.340 0.046 0.000 0.265 323 L C 0.611 177.514 176.870 0.055 0.000 1.143 323 L CA -0.032 54.852 54.840 0.074 0.000 0.809 323 L CB 0.879 42.929 42.059 -0.014 0.000 1.124 323 L HN -0.708 7.435 8.230 0.173 0.191 0.456 324 S N 2.667 118.376 115.700 0.015 0.000 2.368 324 S HA -0.115 4.381 4.470 0.043 0.000 0.226 324 S C -0.949 173.664 174.600 0.022 0.000 1.044 324 S CA 2.537 60.751 58.200 0.023 0.000 1.062 324 S CB -0.471 62.731 63.200 0.003 0.000 0.931 324 S HN 0.294 8.581 8.310 -0.038 0.000 0.440 325 P HA 0.410 4.844 4.420 0.022 0.000 0.304 325 P C -2.587 174.734 177.300 0.034 0.000 1.366 325 P CA -2.843 60.271 63.100 0.025 0.000 0.859 325 P CB 0.708 32.423 31.700 0.025 0.000 0.961 326 P HA 0.084 4.738 4.420 0.028 -0.217 0.280 326 P C -0.144 177.163 177.300 0.011 0.000 1.244 326 P CA -1.037 62.077 63.100 0.023 0.000 0.784 326 P CB 1.288 33.001 31.700 0.021 0.000 0.913 327 L N 3.043 124.258 121.223 -0.013 0.000 2.023 327 L HA -0.237 4.092 4.340 -0.018 0.000 0.205 327 L C 1.910 178.761 176.870 -0.033 0.000 1.073 327 L CA 2.720 57.534 54.840 -0.042 0.000 0.745 327 L CB -0.124 41.855 42.059 -0.133 0.000 0.900 327 L HN -0.328 7.891 8.230 -0.017 0.000 0.435 328 R N -3.935 116.546 120.500 -0.030 0.000 1.706 328 R HA -0.352 3.977 4.340 -0.018 0.000 0.091 328 R C -0.478 175.804 176.300 -0.031 0.000 0.932 328 R CA 1.960 58.047 56.100 -0.022 0.000 1.944 328 R CB -1.043 29.250 30.300 -0.012 0.000 0.506 328 R HN 0.440 8.693 8.270 -0.030 0.000 0.707 329 E N -0.128 120.050 120.200 -0.037 0.000 2.325 329 E HA 0.189 4.514 4.350 -0.041 0.000 0.248 329 E C -0.861 175.702 176.600 -0.061 0.000 0.912 329 E CA -1.451 54.925 56.400 -0.040 0.000 0.782 329 E CB 0.811 30.497 29.700 -0.023 0.000 1.264 329 E HN 0.165 8.383 8.360 -0.034 0.121 0.417 330 I N 4.487 125.004 120.570 -0.089 0.000 3.075 330 I HA -0.275 3.769 4.170 -0.211 0.000 0.320 330 I C -0.390 175.670 176.117 -0.095 0.000 1.211 330 I CA -1.975 59.242 61.300 -0.138 0.000 1.463 330 I CB -1.260 36.659 38.000 -0.135 0.000 1.308 330 I HN 0.378 8.541 8.210 -0.079 0.000 0.553 331 P HA -0.079 4.360 4.420 0.031 0.000 0.272 331 P C -0.785 176.524 177.300 0.015 0.000 1.225 331 P CA 0.196 63.295 63.100 -0.002 0.000 0.800 331 P CB 0.582 32.326 31.700 0.074 0.000 0.894 332 S N 0.560 116.286 115.700 0.043 0.000 2.543 332 S HA -0.037 4.445 4.470 0.020 0.000 0.299 332 S C 0.540 175.168 174.600 0.047 0.000 1.125 332 S CA -0.497 57.723 58.200 0.033 0.000 1.098 332 S CB -0.852 62.364 63.200 0.028 0.000 1.063 332 S HN 0.173 8.521 8.310 0.063 0.000 0.493 333 G N 8.059 116.886 108.800 0.044 0.000 2.947 333 G HA2 -0.294 3.689 3.960 0.039 0.000 0.251 333 G HA3 -0.294 3.695 3.960 0.048 0.000 0.251 333 G C -0.830 174.119 174.900 0.081 0.000 1.481 333 G CA -0.110 45.021 45.100 0.051 0.000 1.006 333 G HN 0.017 8.326 8.290 0.032 0.000 0.561 334 T N 0.886 115.498 114.554 0.096 0.000 2.824 334 T HA -0.056 4.379 4.350 0.141 0.000 0.277 334 T C -1.694 173.150 174.700 0.241 0.000 0.975 334 T CA -0.688 61.493 62.100 0.135 0.000 0.966 334 T CB 1.790 70.708 68.868 0.083 0.000 1.054 334 T HN 0.020 8.307 8.240 0.077 0.000 0.533 335 W N -1.269 120.031 121.300 -0.001 0.000 3.499 335 W HA 0.097 4.748 4.660 -0.014 0.000 0.288 335 W C -2.894 173.619 176.519 -0.010 0.000 1.258 335 W CA 0.230 57.570 57.345 -0.009 0.000 1.203 335 W CB 3.005 32.459 29.460 -0.009 0.000 1.325 335 W HN -0.113 8.460 8.180 0.237 -0.251 0.564 336 R N 4.064 123.907 120.500 -1.096 0.000 2.803 336 R HA 0.616 4.444 4.340 -0.853 0.000 0.276 336 R C -0.969 174.188 176.300 -1.905 0.000 0.978 336 R CA -1.632 53.777 56.100 -1.151 0.000 0.939 336 R CB 3.464 33.432 30.300 -0.552 0.000 1.179 336 R HN 0.044 7.669 8.270 -1.075 0.000 0.472 337 C N 0.165 118.692 119.300 -1.288 0.000 2.480 337 C HA 0.148 3.913 4.460 -1.158 0.000 0.358 337 C C 0.995 175.676 174.990 -0.514 0.000 1.309 337 C CA -1.312 57.152 59.018 -0.923 0.000 2.465 337 C CB 0.375 27.881 27.740 -0.390 0.000 2.379 337 C HN 0.222 7.955 8.230 -0.828 0.000 0.642 338 S N 1.630 117.106 115.700 -0.373 0.000 2.378 338 S HA -0.426 3.928 4.470 -0.193 0.000 0.229 338 S C 2.039 176.547 174.600 -0.154 0.000 1.052 338 S CA 4.528 62.603 58.200 -0.209 0.000 1.084 338 S CB -0.379 62.740 63.200 -0.136 0.000 0.950 338 S HN 0.471 8.502 8.310 -0.464 0.000 0.440 339 S N 1.464 117.095 115.700 -0.114 0.000 2.354 339 S HA -0.244 4.194 4.470 -0.054 0.000 0.219 339 S C 1.810 176.348 174.600 -0.103 0.000 1.035 339 S CA 3.034 61.191 58.200 -0.073 0.000 1.037 339 S CB -0.095 63.090 63.200 -0.025 0.000 0.956 339 S HN -0.134 8.115 8.310 -0.101 0.000 0.428 340 C N 0.341 119.558 119.300 -0.139 0.000 2.409 340 C HA -0.240 4.158 4.460 -0.103 0.000 0.284 340 C C 2.188 177.076 174.990 -0.170 0.000 1.354 340 C CA 2.622 61.550 59.018 -0.149 0.000 1.787 340 C CB -1.994 25.635 27.740 -0.184 0.000 1.900 340 C HN -0.381 7.759 8.230 -0.150 0.000 0.520 341 L N -1.387 119.713 121.223 -0.205 0.000 2.131 341 L HA -0.303 3.923 4.340 -0.189 0.000 0.206 341 L C 2.533 179.334 176.870 -0.115 0.000 1.087 341 L CA 2.659 57.388 54.840 -0.185 0.000 0.767 341 L CB -0.255 41.672 42.059 -0.220 0.000 0.917 341 L HN 0.192 8.123 8.230 -0.225 0.164 0.441 342 Q N -0.829 118.913 119.800 -0.096 0.000 2.170 342 Q HA -0.326 3.979 4.340 -0.058 0.000 0.203 342 Q C 1.831 177.797 176.000 -0.056 0.000 0.976 342 Q CA 2.602 58.367 55.803 -0.064 0.000 0.858 342 Q CB -0.409 28.298 28.738 -0.050 0.000 0.907 342 Q HN 0.110 8.198 8.270 -0.107 0.117 0.433 343 A N -2.505 120.277 122.820 -0.063 0.000 2.186 343 A HA -0.117 4.178 4.320 -0.042 0.000 0.219 343 A C -0.579 176.976 177.584 -0.049 0.000 1.159 343 A CA 0.940 52.946 52.037 -0.052 0.000 0.680 343 A CB 0.083 19.049 19.000 -0.057 0.000 0.787 343 A HN -0.515 7.472 8.150 -0.077 0.117 0.467 344 T N -4.516 110.004 114.554 -0.055 0.000 4.141 344 T HA -0.439 3.929 4.350 -0.050 -0.048 0.352 344 T C -0.222 174.450 174.700 -0.047 0.000 0.756 344 T CA 1.046 63.118 62.100 -0.047 0.000 1.958 344 T CB -2.267 66.580 68.868 -0.034 0.000 1.848 344 T HN -0.148 7.834 8.240 -0.066 0.219 0.872 345 V N -3.435 116.442 119.914 -0.062 0.000 2.950 345 V HA 0.195 4.289 4.120 -0.043 0.000 0.231 345 V C -0.550 175.507 176.094 -0.062 0.000 1.205 345 V CA -1.045 61.221 62.300 -0.057 0.000 1.239 345 V CB 1.314 33.099 31.823 -0.063 0.000 1.050 345 V HN -0.357 7.786 8.190 -0.078 0.000 0.498 346 Q N 1.176 120.920 119.800 -0.093 0.000 3.239 346 Q HA -0.327 3.921 4.340 -0.152 0.000 0.025 346 Q C -0.664 175.297 176.000 -0.065 0.000 1.712 346 Q CA 0.107 55.853 55.803 -0.096 0.000 0.239 346 Q CB 0.079 28.783 28.738 -0.056 0.000 0.585 346 Q HN 0.064 8.264 8.270 -0.117 0.000 0.322 347 E N 0.000 120.166 120.200 -0.057 0.000 2.725 347 E HA 0.000 4.349 4.350 0.046 0.028 0.291 347 E CA 0.000 56.401 56.400 0.001 0.000 0.976 347 E CB 0.000 29.713 29.700 0.021 0.000 0.812 347 E HN 0.000 8.306 8.360 -0.091 0.000 0.440