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 1k6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY AGAcRARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.154 176.300 -0.243 0.000 0.893 1 R CA 0.000 55.951 56.100 -0.249 0.000 0.921 1 R CB 0.000 30.096 30.300 -0.339 0.000 0.687 2 P HA 0.138 nan 4.420 nan 0.000 0.272 2 P C -0.334 176.767 177.300 -0.333 0.000 1.230 2 P CA -0.201 62.677 63.100 -0.370 0.000 0.788 2 P CB 0.688 31.985 31.700 -0.672 0.000 0.949 3 D N 0.623 120.931 120.400 -0.153 0.000 2.182 3 D HA -0.150 4.490 4.640 0.000 0.000 0.201 3 D C 1.596 177.907 176.300 0.019 0.000 0.986 3 D CA 1.249 55.223 54.000 -0.043 0.000 0.847 3 D CB -0.639 40.172 40.800 0.017 0.000 0.942 3 D HN 0.504 nan 8.370 nan 0.000 0.467 4 F N 0.148 120.124 119.950 0.043 0.000 2.333 4 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 4 F C 1.961 177.823 175.800 0.103 0.000 1.083 4 F CA -0.094 57.936 58.000 0.050 0.000 1.395 4 F CB -1.386 37.629 39.000 0.026 0.000 1.056 4 F HN -0.073 nan 8.300 nan 0.000 0.529 5 c N 1.334 119.939 118.600 0.007 0.000 2.449 5 c HA 0.033 4.603 4.570 0.000 0.000 0.283 5 c C 2.574 176.842 174.090 0.296 0.000 1.453 5 c CA 0.483 56.919 56.329 0.178 0.000 1.779 5 c CB -1.724 40.725 42.510 -0.102 0.000 1.779 5 c HN 0.591 nan 8.230 nan 0.000 0.546 6 L N 0.010 121.349 121.223 0.193 0.000 2.567 6 L HA 0.113 4.453 4.340 0.000 0.000 0.225 6 L C 0.857 177.818 176.870 0.153 0.000 1.119 6 L CA 0.409 55.356 54.840 0.179 0.000 0.871 6 L CB -0.398 41.726 42.059 0.110 0.000 1.036 6 L HN 0.304 nan 8.230 nan 0.000 0.459 7 E N 2.112 122.409 120.200 0.162 0.000 2.383 7 E HA 0.192 4.542 4.350 0.000 0.000 0.264 7 E C -2.077 174.570 176.600 0.078 0.000 1.050 7 E CA -1.826 54.636 56.400 0.103 0.000 0.896 7 E CB 0.252 30.006 29.700 0.089 0.000 0.982 7 E HN -0.022 nan 8.360 nan 0.000 0.424 8 P HA 0.121 nan 4.420 nan 0.000 0.270 8 P C -2.399 174.758 177.300 -0.238 0.000 1.223 8 P CA -1.084 61.957 63.100 -0.098 0.000 0.785 8 P CB -0.426 31.225 31.700 -0.081 0.000 0.923 9 P HA 0.062 nan 4.420 nan 0.000 0.271 9 P C -1.231 175.796 177.300 -0.455 0.000 1.218 9 P CA 0.256 62.789 63.100 -0.945 0.000 0.780 9 P CB 0.241 30.745 31.700 -1.992 0.000 0.901 10 Y N 1.536 121.595 120.300 -0.403 0.000 2.447 10 Y HA 0.489 5.039 4.550 0.001 0.000 0.325 10 Y C 1.056 177.101 175.900 0.241 0.000 0.976 10 Y CA -0.648 57.419 58.100 -0.054 0.000 1.280 10 Y CB 1.055 39.501 38.460 -0.024 0.000 1.104 10 Y HN 0.501 nan 8.280 nan 0.000 0.486 11 A N 4.190 126.944 122.820 -0.110 0.000 1.969 11 A HA 0.339 4.659 4.320 0.000 0.000 0.218 11 A C 1.529 178.975 177.584 -0.229 0.000 1.169 11 A CA 1.308 53.368 52.037 0.039 0.000 0.635 11 A CB -1.232 17.761 19.000 -0.011 0.000 0.810 11 A HN 1.624 nan 8.150 nan 0.000 0.445 12 G N -2.549 105.742 108.800 -0.848 0.000 2.796 12 G HA2 0.162 4.122 3.960 0.000 0.000 0.226 12 G HA3 0.162 4.122 3.960 0.000 0.000 0.226 12 G C 0.776 175.505 174.900 -0.285 0.000 1.381 12 G CA 0.174 44.886 45.100 -0.647 0.000 0.867 12 G HN 1.460 nan 8.290 nan 0.000 0.552 13 A N -1.138 121.599 122.820 -0.139 0.000 2.195 13 A HA 0.462 4.783 4.320 0.000 0.000 0.210 13 A C 1.699 179.224 177.584 -0.097 0.000 1.165 13 A CA 1.706 53.688 52.037 -0.092 0.000 0.806 13 A CB -0.256 18.725 19.000 -0.032 0.000 0.847 13 A HN 1.394 nan 8.150 nan 0.000 0.482 14 c N -0.702 117.822 118.600 -0.127 0.000 2.563 14 c HA 0.307 4.877 4.570 0.000 0.000 0.358 14 c C 1.730 175.731 174.090 -0.149 0.000 1.336 14 c CA -0.368 55.882 56.329 -0.132 0.000 2.454 14 c CB 0.064 42.483 42.510 -0.151 0.000 2.448 14 c HN 0.553 nan 8.230 nan 0.000 0.670 15 R N 0.325 120.750 120.500 -0.124 0.000 2.432 15 R HA 0.249 4.589 4.340 0.000 0.000 0.260 15 R C 0.535 176.768 176.300 -0.111 0.000 0.935 15 R CA -0.108 55.930 56.100 -0.104 0.000 1.080 15 R CB -0.024 30.233 30.300 -0.073 0.000 1.155 15 R HN 0.753 nan 8.270 nan 0.000 0.531 16 A N 1.745 124.476 122.820 -0.147 0.000 2.366 16 A HA 0.256 4.576 4.320 0.000 0.000 0.250 16 A C 0.021 177.520 177.584 -0.140 0.000 1.099 16 A CA -0.059 51.895 52.037 -0.138 0.000 0.794 16 A CB 0.375 19.277 19.000 -0.163 0.000 1.056 16 A HN 0.227 nan 8.150 nan 0.000 0.499 17 R N 0.611 121.048 120.500 -0.105 0.000 2.415 17 R HA 0.418 4.758 4.340 0.000 0.000 0.292 17 R C -1.610 174.641 176.300 -0.081 0.000 1.295 17 R CA 0.025 56.071 56.100 -0.091 0.000 1.137 17 R CB 0.729 30.991 30.300 -0.064 0.000 1.135 17 R HN 0.625 nan 8.270 nan 0.000 0.560 18 I N 3.898 124.411 120.570 -0.094 0.000 2.389 18 I HA 0.318 4.488 4.170 0.000 0.000 0.288 18 I C 0.080 176.142 176.117 -0.091 0.000 0.999 18 I CA -1.014 60.254 61.300 -0.052 0.000 1.129 18 I CB 1.690 39.697 38.000 0.013 0.000 1.288 18 I HN 0.238 nan 8.210 nan 0.000 0.444 19 I N 6.696 127.214 120.570 -0.087 0.000 2.396 19 I HA 0.338 4.508 4.170 0.000 0.000 0.289 19 I C 0.459 176.474 176.117 -0.169 0.000 1.056 19 I CA 0.002 61.208 61.300 -0.157 0.000 1.365 19 I CB 0.073 38.007 38.000 -0.110 0.000 1.407 19 I HN 0.540 nan 8.210 nan 0.000 0.509 20 R N 5.107 125.398 120.500 -0.348 0.000 2.930 20 R HA 0.551 4.891 4.340 0.000 0.000 0.257 20 R C -1.306 174.926 176.300 -0.115 0.000 1.107 20 R CA -0.931 55.044 56.100 -0.207 0.000 0.999 20 R CB 1.640 31.721 30.300 -0.364 0.000 1.209 20 R HN 0.289 nan 8.270 nan 0.000 0.486 21 Y N 0.414 120.931 120.300 0.361 0.000 2.468 21 Y HA 0.495 5.045 4.550 0.000 0.000 0.342 21 Y C 0.024 176.402 175.900 0.795 0.000 1.021 21 Y CA -0.795 57.609 58.100 0.508 0.000 1.079 21 Y CB 1.412 40.058 38.460 0.310 0.000 1.226 21 Y HN 0.466 nan 8.280 nan 0.000 0.460 22 F N 0.271 120.581 119.950 0.600 0.000 2.599 22 F HA 0.568 5.095 4.527 0.000 0.000 0.311 22 F C -1.775 174.249 175.800 0.373 0.000 1.076 22 F CA -2.038 56.237 58.000 0.458 0.000 0.937 22 F CB 0.791 39.833 39.000 0.070 0.000 1.282 22 F HN 0.396 nan 8.300 nan 0.000 0.460 23 Y N 3.420 123.839 120.300 0.199 0.000 2.393 23 Y HA 0.315 4.866 4.550 0.001 0.000 0.338 23 Y C -0.204 175.670 175.900 -0.043 0.000 1.029 23 Y CA -0.358 57.731 58.100 -0.018 0.000 1.239 23 Y CB 0.378 38.884 38.460 0.077 0.000 1.170 23 Y HN 0.777 nan 8.280 nan 0.000 0.515 24 N N 4.951 123.185 118.700 -0.778 0.000 2.485 24 N HA 0.239 4.979 4.740 0.000 0.000 0.243 24 N C 0.129 175.220 175.510 -0.700 0.000 0.987 24 N CA 0.389 53.154 53.050 -0.476 0.000 0.940 24 N CB 1.416 39.648 38.487 -0.424 0.000 1.122 24 N HN 0.868 nan 8.380 nan 0.000 0.509 25 A N 4.571 127.158 122.820 -0.387 0.000 1.970 25 A HA -0.042 4.278 4.320 0.000 0.000 0.216 25 A C 2.053 179.558 177.584 -0.131 0.000 1.170 25 A CA 0.755 52.650 52.037 -0.237 0.000 0.645 25 A CB -0.197 18.877 19.000 0.123 0.000 0.816 25 A HN 0.630 nan 8.150 nan 0.000 0.447 26 K N 0.205 120.548 120.400 -0.095 0.000 2.025 26 K HA -0.058 4.262 4.320 0.000 0.000 0.207 26 K C 2.067 178.617 176.600 -0.083 0.000 1.049 26 K CA 1.399 57.653 56.287 -0.055 0.000 0.933 26 K CB -0.353 32.132 32.500 -0.026 0.000 0.714 26 K HN 0.372 nan 8.250 nan 0.000 0.438 27 A N -0.076 122.662 122.820 -0.136 0.000 2.066 27 A HA 0.083 4.403 4.320 0.000 0.000 0.218 27 A C 1.344 178.838 177.584 -0.150 0.000 1.157 27 A CA 1.396 53.354 52.037 -0.131 0.000 0.670 27 A CB -0.465 18.447 19.000 -0.146 0.000 0.804 27 A HN 0.500 nan 8.150 nan 0.000 0.453 28 G N -1.344 107.308 108.800 -0.247 0.000 2.221 28 G HA2 -0.203 3.757 3.960 0.000 0.000 0.265 28 G HA3 -0.203 3.757 3.960 0.000 0.000 0.265 28 G C -0.147 174.676 174.900 -0.128 0.000 1.041 28 G CA 0.614 45.619 45.100 -0.158 0.000 0.807 28 G HN 0.592 nan 8.290 nan 0.000 0.502 29 L N -0.877 120.162 121.223 -0.306 0.000 2.431 29 L HA 0.476 4.816 4.340 0.000 0.000 0.266 29 L C 0.442 177.163 176.870 -0.249 0.000 0.978 29 L CA -1.260 53.470 54.840 -0.183 0.000 0.822 29 L CB 2.142 44.113 42.059 -0.148 0.000 1.310 29 L HN 0.128 nan 8.230 nan 0.000 0.409 30 c N 2.017 120.582 118.600 -0.059 0.000 2.514 30 c HA 0.410 4.980 4.570 0.000 0.000 0.392 30 c C 0.361 174.422 174.090 -0.049 0.000 1.294 30 c CA -0.361 55.937 56.329 -0.051 0.000 1.957 30 c CB 0.319 42.880 42.510 0.085 0.000 2.541 30 c HN 0.706 nan 8.230 nan 0.000 0.569 31 Q N 0.712 120.362 119.800 -0.250 0.000 2.416 31 Q HA 0.552 4.892 4.340 0.000 0.000 0.279 31 Q C -0.090 175.904 176.000 -0.010 0.000 1.101 31 Q CA -0.482 55.223 55.803 -0.163 0.000 0.830 31 Q CB 1.979 30.530 28.738 -0.310 0.000 1.402 31 Q HN 0.811 nan 8.270 nan 0.000 0.445 32 T N -1.158 113.389 114.554 -0.012 0.000 2.913 32 T HA 0.672 5.022 4.350 0.000 0.000 0.287 32 T C -0.457 174.447 174.700 0.340 0.000 1.008 32 T CA -0.479 61.577 62.100 -0.073 0.000 1.067 32 T CB 0.354 69.069 68.868 -0.255 0.000 0.996 32 T HN 0.471 nan 8.240 nan 0.000 0.513 33 F N -0.795 119.197 119.950 0.071 0.000 2.711 33 F HA 0.710 5.237 4.527 0.000 0.000 0.313 33 F C -1.732 174.088 175.800 0.033 0.000 1.141 33 F CA -1.880 56.163 58.000 0.072 0.000 0.941 33 F CB 0.751 39.777 39.000 0.043 0.000 1.349 33 F HN 0.431 nan 8.300 nan 0.000 0.464 34 V N 3.072 122.967 119.914 -0.032 0.000 2.364 34 V HA 0.228 4.349 4.120 0.000 0.000 0.272 34 V C -1.005 175.009 176.094 -0.134 0.000 1.036 34 V CA -0.482 61.734 62.300 -0.140 0.000 0.880 34 V CB 0.419 32.217 31.823 -0.041 0.000 0.991 34 V HN 0.750 nan 8.190 nan 0.000 0.460 35 Y N 3.613 123.661 120.300 -0.420 0.000 2.342 35 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 35 Y C 1.129 176.945 175.900 -0.141 0.000 1.067 35 Y CA -0.880 57.059 58.100 -0.269 0.000 1.128 35 Y CB 1.973 40.212 38.460 -0.368 0.000 1.200 35 Y HN 0.587 nan 8.280 nan 0.000 0.464 36 G N 1.937 110.376 108.800 -0.603 0.000 2.880 36 G HA2 0.315 4.276 3.960 0.000 0.000 0.209 36 G HA3 0.315 4.276 3.960 0.000 0.000 0.209 36 G C 0.996 175.485 174.900 -0.685 0.000 1.157 36 G CA 0.246 45.034 45.100 -0.521 0.000 0.779 36 G HN 1.651 nan 8.290 nan 0.000 0.539 37 G N -1.522 106.438 108.800 -1.399 0.000 2.179 37 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 37 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 37 G C 0.401 175.081 174.900 -0.367 0.000 0.990 37 G CA 0.466 45.083 45.100 -0.805 0.000 0.646 37 G HN 1.501 nan 8.290 nan 0.000 0.517 38 c N -1.694 116.727 118.600 -0.298 0.000 2.898 38 c HA 0.895 5.465 4.570 0.000 0.000 0.304 38 c C 0.849 175.089 174.090 0.249 0.000 1.237 38 c CA -0.381 55.973 56.329 0.043 0.000 1.529 38 c CB 1.973 44.485 42.510 0.005 0.000 2.021 38 c HN 1.033 nan 8.230 nan 0.000 0.474 39 R N 0.001 120.655 120.500 0.256 0.000 3.532 39 R HA -0.142 4.199 4.340 0.000 0.000 0.284 39 R C 0.423 176.934 176.300 0.352 0.000 1.140 39 R CA 1.104 57.362 56.100 0.264 0.000 0.768 39 R CB -2.258 28.216 30.300 0.289 0.000 1.252 39 R HN 1.596 nan 8.270 nan 0.000 0.454 40 A N 1.343 124.351 122.820 0.313 0.000 2.561 40 A HA 0.167 4.488 4.320 0.000 0.000 0.234 40 A C 0.847 178.427 177.584 -0.007 0.000 1.055 40 A CA 0.602 52.691 52.037 0.086 0.000 0.756 40 A CB 0.389 19.247 19.000 -0.236 0.000 0.986 40 A HN 0.298 nan 8.150 nan 0.000 0.505 41 K N 0.879 121.261 120.400 -0.029 0.000 2.209 41 K HA 0.346 4.666 4.320 0.000 0.000 0.238 41 K C 1.004 177.453 176.600 -0.251 0.000 1.028 41 K CA -0.763 55.431 56.287 -0.155 0.000 0.935 41 K CB 0.748 33.152 32.500 -0.160 0.000 1.162 41 K HN 0.666 nan 8.250 nan 0.000 0.485 42 R N 0.453 120.729 120.500 -0.373 0.000 2.153 42 R HA -0.036 4.304 4.340 0.000 0.000 0.218 42 R C 0.695 176.670 176.300 -0.542 0.000 1.072 42 R CA 0.509 56.186 56.100 -0.705 0.000 0.990 42 R CB -0.150 29.294 30.300 -1.427 0.000 0.889 42 R HN 0.367 nan 8.270 nan 0.000 0.452 43 N N 2.055 120.690 118.700 -0.109 0.000 3.178 43 N HA -0.047 4.693 4.740 0.000 0.000 0.300 43 N C -1.348 174.222 175.510 0.100 0.000 1.242 43 N CA 0.178 53.336 53.050 0.180 0.000 1.192 43 N CB -0.335 38.369 38.487 0.361 0.000 1.463 43 N HN 0.081 nan 8.380 nan 0.000 0.539 44 N N 2.084 120.610 118.700 -0.291 0.000 2.752 44 N HA 0.163 4.904 4.740 0.000 0.000 0.268 44 N C -1.931 173.370 175.510 -0.349 0.000 1.190 44 N CA -0.246 52.790 53.050 -0.023 0.000 0.897 44 N CB 0.005 38.447 38.487 -0.075 0.000 1.515 44 N HN -0.048 nan 8.380 nan 0.000 0.567 45 F N 1.344 121.450 119.950 0.260 0.000 2.577 45 F HA 0.495 5.023 4.527 0.000 0.000 0.318 45 F C 1.642 177.573 175.800 0.218 0.000 1.065 45 F CA -0.787 57.331 58.000 0.198 0.000 0.929 45 F CB 2.066 41.191 39.000 0.208 0.000 1.237 45 F HN 0.211 nan 8.300 nan 0.000 0.468 46 K N 0.186 120.784 120.400 0.330 0.000 2.418 46 K HA 0.111 4.432 4.320 0.000 0.000 0.195 46 K C -0.133 176.613 176.600 0.244 0.000 1.035 46 K CA 0.497 56.931 56.287 0.245 0.000 1.003 46 K CB 0.191 32.778 32.500 0.145 0.000 0.793 46 K HN 0.619 nan 8.250 nan 0.000 0.494 47 S N -2.162 113.614 115.700 0.127 0.000 2.570 47 S HA 0.521 4.992 4.470 0.000 0.000 0.270 47 S C 0.522 174.720 174.600 -0.670 0.000 1.149 47 S CA -0.599 57.447 58.200 -0.258 0.000 0.837 47 S CB 1.771 64.889 63.200 -0.136 0.000 1.124 47 S HN -0.030 nan 8.310 nan 0.000 0.465 48 A N 1.092 123.199 122.820 -1.189 0.000 1.908 48 A HA -0.101 4.220 4.320 0.000 0.000 0.218 48 A C 1.955 179.305 177.584 -0.391 0.000 1.181 48 A CA 2.007 53.558 52.037 -0.810 0.000 0.627 48 A CB -1.179 17.472 19.000 -0.581 0.000 0.818 48 A HN 1.002 nan 8.150 nan 0.000 0.445 49 E N -0.501 119.525 120.200 -0.290 0.000 2.051 49 E HA -0.278 4.072 4.350 0.000 0.000 0.192 49 E C 1.690 178.172 176.600 -0.196 0.000 0.991 49 E CA 1.513 57.800 56.400 -0.189 0.000 0.799 49 E CB -0.198 29.427 29.700 -0.125 0.000 0.748 49 E HN 0.554 nan 8.360 nan 0.000 0.449 50 D N -0.269 120.025 120.400 -0.176 0.000 2.117 50 D HA -0.157 4.484 4.640 0.000 0.000 0.198 50 D C 2.032 178.044 176.300 -0.481 0.000 0.982 50 D CA 1.123 55.037 54.000 -0.144 0.000 0.828 50 D CB -0.408 40.429 40.800 0.062 0.000 0.967 50 D HN 0.268 nan 8.370 nan 0.000 0.464 51 c N -0.278 117.877 118.600 -0.743 0.000 2.413 51 c HA -0.079 4.492 4.570 0.000 0.000 0.276 51 c C 2.751 176.436 174.090 -0.674 0.000 1.236 51 c CA 0.632 56.179 56.329 -1.303 0.000 1.735 51 c CB -1.347 40.812 42.510 -0.585 0.000 2.031 51 c HN 0.386 nan 8.230 nan 0.000 0.474 52 L N 0.351 121.354 121.223 -0.366 0.000 2.093 52 L HA -0.066 4.274 4.340 0.000 0.000 0.208 52 L C 2.990 179.721 176.870 -0.232 0.000 1.085 52 L CA 1.610 56.310 54.840 -0.233 0.000 0.755 52 L CB -0.820 41.152 42.059 -0.145 0.000 0.904 52 L HN 0.375 nan 8.230 nan 0.000 0.435 53 R N -0.245 120.126 120.500 -0.215 0.000 2.091 53 R HA -0.161 4.180 4.340 0.000 0.000 0.238 53 R C 2.097 178.301 176.300 -0.159 0.000 1.136 53 R CA 2.053 58.062 56.100 -0.151 0.000 0.959 53 R CB -0.213 30.024 30.300 -0.104 0.000 0.856 53 R HN 0.277 nan 8.270 nan 0.000 0.437 54 T N -0.887 113.542 114.554 -0.208 0.000 2.851 54 T HA -0.064 4.286 4.350 0.000 0.000 0.262 54 T C 1.625 176.184 174.700 -0.234 0.000 1.043 54 T CA 1.204 63.227 62.100 -0.128 0.000 1.140 54 T CB 0.037 68.944 68.868 0.065 0.000 0.872 54 T HN 0.375 nan 8.240 nan 0.000 0.446 55 c N 0.900 119.276 118.600 -0.374 0.000 3.228 55 c HA 0.427 4.997 4.570 0.000 0.000 0.290 55 c C 2.763 176.387 174.090 -0.777 0.000 1.301 55 c CA -0.752 55.222 56.329 -0.591 0.000 1.703 55 c CB -0.770 41.308 42.510 -0.720 0.000 2.141 55 c HN 0.661 nan 8.230 nan 0.000 0.656 56 G N 0.785 109.309 108.800 -0.460 0.000 2.448 56 G HA2 0.392 4.352 3.960 0.000 0.000 0.218 56 G HA3 0.392 4.352 3.960 0.000 0.000 0.218 56 G C 0.639 175.412 174.900 -0.212 0.000 1.135 56 G CA 1.230 46.151 45.100 -0.298 0.000 0.784 56 G HN 0.633 nan 8.290 nan 0.000 0.543 57 G N -2.426 106.253 108.800 -0.202 0.000 2.690 57 G HA2 0.674 4.634 3.960 0.000 0.000 0.291 57 G HA3 0.674 4.634 3.960 0.000 0.000 0.291 57 G C -0.048 174.765 174.900 -0.145 0.000 1.403 57 G CA 0.010 45.027 45.100 -0.137 0.000 0.864 57 G HN 1.245 nan 8.290 nan 0.000 0.480 58 A N 0.000 122.756 122.820 -0.107 0.000 2.254 58 A HA 0.000 4.320 4.320 0.000 0.000 0.244 58 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 58 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486