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 1p2m_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcGARIIR 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 0.000 176.158 176.300 -0.236 0.000 0.893 1 R CA 0.000 55.983 56.100 -0.195 0.000 0.921 1 R CB 0.000 30.151 30.300 -0.248 0.000 0.687 2 P HA 0.150 nan 4.420 nan 0.000 0.267 2 P C 0.200 177.223 177.300 -0.462 0.000 1.200 2 P CA -0.187 62.626 63.100 -0.479 0.000 0.772 2 P CB 0.606 31.735 31.700 -0.951 0.000 0.855 3 D N 0.903 121.163 120.400 -0.232 0.000 2.218 3 D HA -0.116 4.526 4.640 0.004 0.000 0.204 3 D C 1.538 177.814 176.300 -0.039 0.000 0.976 3 D CA 0.979 54.919 54.000 -0.100 0.000 0.853 3 D CB -0.408 40.384 40.800 -0.014 0.000 0.939 3 D HN 0.499 nan 8.370 nan 0.000 0.481 4 F N 0.073 120.048 119.950 0.043 0.000 2.408 4 F HA -0.093 4.436 4.527 0.003 0.000 0.300 4 F C 1.937 177.800 175.800 0.105 0.000 1.090 4 F CA -0.150 57.880 58.000 0.049 0.000 1.427 4 F CB -1.452 37.565 39.000 0.027 0.000 1.070 4 F HN -0.072 nan 8.300 nan 0.000 0.549 5 c N 1.225 119.795 118.600 -0.050 0.000 2.437 5 c HA 0.035 4.607 4.570 0.004 0.000 0.283 5 c C 2.574 176.830 174.090 0.277 0.000 1.424 5 c CA 0.469 56.889 56.329 0.152 0.000 1.782 5 c CB -1.514 40.923 42.510 -0.121 0.000 1.833 5 c HN 0.589 nan 8.230 nan 0.000 0.532 6 L N 0.071 121.394 121.223 0.167 0.000 2.592 6 L HA 0.129 4.471 4.340 0.004 0.000 0.227 6 L C 0.669 177.621 176.870 0.136 0.000 1.127 6 L CA 0.445 55.378 54.840 0.155 0.000 0.884 6 L CB -0.394 41.719 42.059 0.089 0.000 1.065 6 L HN 0.293 nan 8.230 nan 0.000 0.457 7 E N 2.148 122.441 120.200 0.154 0.000 2.331 7 E HA 0.243 4.596 4.350 0.004 0.000 0.272 7 E C -2.092 174.550 176.600 0.070 0.000 1.036 7 E CA -1.998 54.461 56.400 0.098 0.000 0.864 7 E CB 0.632 30.386 29.700 0.090 0.000 1.035 7 E HN -0.035 nan 8.360 nan 0.000 0.408 8 P HA 0.114 nan 4.420 nan 0.000 0.270 8 P C -2.381 174.754 177.300 -0.275 0.000 1.223 8 P CA -1.103 61.925 63.100 -0.120 0.000 0.785 8 P CB -0.431 31.212 31.700 -0.095 0.000 0.923 9 P HA 0.012 nan 4.420 nan 0.000 0.268 9 P C -1.202 175.824 177.300 -0.457 0.000 1.205 9 P CA 0.384 62.866 63.100 -1.031 0.000 0.771 9 P CB 0.206 30.676 31.700 -2.049 0.000 0.858 10 Y N 1.520 121.590 120.300 -0.383 0.000 2.338 10 Y HA 0.250 4.801 4.550 0.002 0.000 0.328 10 Y C 1.199 177.255 175.900 0.261 0.000 0.965 10 Y CA -0.148 57.929 58.100 -0.039 0.000 1.208 10 Y CB 1.255 39.706 38.460 -0.016 0.000 1.132 10 Y HN 0.268 nan 8.280 nan 0.000 0.469 11 T N 3.809 118.276 114.554 -0.146 0.000 2.812 11 T HA 0.286 4.639 4.350 0.004 0.000 0.264 11 T C 0.719 175.213 174.700 -0.343 0.000 1.042 11 T CA 1.391 63.461 62.100 -0.050 0.000 1.140 11 T CB -0.724 68.102 68.868 -0.071 0.000 0.870 11 T HN 1.181 nan 8.240 nan 0.000 0.445 12 G N 1.449 109.690 108.800 -0.932 0.000 2.712 12 G HA2 -0.107 3.856 3.960 0.004 0.000 0.683 12 G HA3 -0.107 3.856 3.960 0.004 0.000 0.683 12 G C -2.076 172.640 174.900 -0.307 0.000 1.320 12 G CA -0.280 44.395 45.100 -0.709 0.000 0.847 12 G HN 0.161 nan 8.290 nan 0.000 0.553 13 P HA 0.174 nan 4.420 nan 0.000 0.240 13 P C 0.962 178.203 177.300 -0.098 0.000 1.190 13 P CA 0.606 63.654 63.100 -0.086 0.000 0.781 13 P CB 0.116 31.804 31.700 -0.021 0.000 0.931 14 c N 0.590 119.110 118.600 -0.134 0.000 2.604 14 c HA 0.453 5.025 4.570 0.004 0.000 0.396 14 c C 2.089 176.084 174.090 -0.158 0.000 1.282 14 c CA 0.292 56.535 56.329 -0.143 0.000 2.292 14 c CB 0.178 42.582 42.510 -0.177 0.000 2.633 14 c HN 0.280 nan 8.230 nan 0.000 0.620 15 G N 0.918 109.643 108.800 -0.126 0.000 3.518 15 G HA2 0.468 4.430 3.960 0.004 0.000 0.273 15 G HA3 0.468 4.430 3.960 0.004 0.000 0.273 15 G C 0.415 175.243 174.900 -0.119 0.000 1.199 15 G CA 0.494 45.526 45.100 -0.112 0.000 0.899 15 G HN 1.011 nan 8.290 nan 0.000 0.533 16 A N 0.220 122.943 122.820 -0.162 0.000 2.246 16 A HA 0.798 5.121 4.320 0.004 0.000 0.291 16 A C 0.547 178.043 177.584 -0.147 0.000 1.103 16 A CA -0.764 51.183 52.037 -0.149 0.000 0.844 16 A CB 0.623 19.516 19.000 -0.178 0.000 1.136 16 A HN 0.288 nan 8.150 nan 0.000 0.500 17 R N 0.796 121.226 120.500 -0.116 0.000 2.651 17 R HA 0.455 4.797 4.340 0.004 0.000 0.282 17 R C -1.662 174.580 176.300 -0.096 0.000 1.565 17 R CA -0.107 55.933 56.100 -0.100 0.000 1.661 17 R CB -0.113 30.145 30.300 -0.071 0.000 1.189 17 R HN 0.668 nan 8.270 nan 0.000 0.621 18 I N 4.117 124.617 120.570 -0.117 0.000 2.321 18 I HA 0.281 4.453 4.170 0.004 0.000 0.291 18 I C 0.416 176.458 176.117 -0.126 0.000 0.998 18 I CA -0.779 60.473 61.300 -0.080 0.000 1.227 18 I CB 1.769 39.754 38.000 -0.025 0.000 1.368 18 I HN 0.323 nan 8.210 nan 0.000 0.466 19 I N 7.062 127.560 120.570 -0.119 0.000 2.517 19 I HA 0.186 4.358 4.170 0.004 0.000 0.285 19 I C 0.381 176.362 176.117 -0.225 0.000 1.106 19 I CA 0.061 61.242 61.300 -0.198 0.000 1.402 19 I CB 0.003 37.916 38.000 -0.145 0.000 1.399 19 I HN 0.513 nan 8.210 nan 0.000 0.535 20 R N 5.028 125.277 120.500 -0.419 0.000 2.869 20 R HA 0.557 4.899 4.340 0.004 0.000 0.263 20 R C -1.481 174.742 176.300 -0.129 0.000 1.066 20 R CA -1.131 54.822 56.100 -0.246 0.000 0.960 20 R CB 1.746 31.820 30.300 -0.377 0.000 1.221 20 R HN 0.310 nan 8.270 nan 0.000 0.474 21 Y N 0.466 121.006 120.300 0.400 0.000 2.468 21 Y HA 0.545 5.097 4.550 0.004 0.000 0.342 21 Y C 0.040 176.416 175.900 0.794 0.000 1.021 21 Y CA -0.833 57.588 58.100 0.535 0.000 1.079 21 Y CB 1.476 40.126 38.460 0.317 0.000 1.226 21 Y HN 0.482 nan 8.280 nan 0.000 0.460 22 F N 0.349 120.652 119.950 0.589 0.000 2.599 22 F HA 0.583 5.111 4.527 0.002 0.000 0.311 22 F C -1.840 174.164 175.800 0.340 0.000 1.076 22 F CA -1.973 56.277 58.000 0.418 0.000 0.937 22 F CB 0.859 39.857 39.000 -0.004 0.000 1.282 22 F HN 0.404 nan 8.300 nan 0.000 0.460 23 Y N 3.310 123.699 120.300 0.149 0.000 2.336 23 Y HA 0.375 4.929 4.550 0.007 0.000 0.335 23 Y C -0.434 175.416 175.900 -0.084 0.000 1.046 23 Y CA -0.480 57.585 58.100 -0.059 0.000 1.198 23 Y CB 0.569 39.062 38.460 0.054 0.000 1.182 23 Y HN 0.781 nan 8.280 nan 0.000 0.502 24 N N 4.948 123.119 118.700 -0.882 0.000 2.546 24 N HA 0.254 4.997 4.740 0.004 0.000 0.238 24 N C 0.318 175.370 175.510 -0.764 0.000 0.984 24 N CA 0.375 53.098 53.050 -0.546 0.000 0.935 24 N CB 1.269 39.497 38.487 -0.431 0.000 1.122 24 N HN 0.885 nan 8.380 nan 0.000 0.510 25 A N 4.356 126.893 122.820 -0.472 0.000 1.978 25 A HA -0.149 4.173 4.320 0.004 0.000 0.220 25 A C 1.908 179.406 177.584 -0.143 0.000 1.170 25 A CA 1.345 53.240 52.037 -0.237 0.000 0.636 25 A CB -0.179 18.866 19.000 0.075 0.000 0.810 25 A HN 0.736 nan 8.150 nan 0.000 0.448 26 K N -0.521 119.813 120.400 -0.110 0.000 2.147 26 K HA -0.016 4.306 4.320 0.004 0.000 0.205 26 K C 2.003 178.555 176.600 -0.081 0.000 1.049 26 K CA 1.183 57.434 56.287 -0.061 0.000 0.936 26 K CB -0.203 32.279 32.500 -0.029 0.000 0.722 26 K HN 0.450 nan 8.250 nan 0.000 0.446 27 A N 0.041 122.775 122.820 -0.143 0.000 2.169 27 A HA 0.249 4.571 4.320 0.004 0.000 0.210 27 A C 1.489 178.991 177.584 -0.136 0.000 1.168 27 A CA 0.746 52.707 52.037 -0.126 0.000 0.813 27 A CB 0.039 18.959 19.000 -0.134 0.000 0.861 27 A HN 0.365 nan 8.150 nan 0.000 0.481 28 G N -1.314 107.356 108.800 -0.216 0.000 2.143 28 G HA2 -0.087 3.875 3.960 0.004 0.000 0.249 28 G HA3 -0.087 3.875 3.960 0.004 0.000 0.249 28 G C -0.073 174.795 174.900 -0.053 0.000 0.981 28 G CA 0.782 45.825 45.100 -0.094 0.000 0.665 28 G HN 1.549 nan 8.290 nan 0.000 0.528 29 L N -3.768 117.306 121.223 -0.248 0.000 2.502 29 L HA 0.898 5.240 4.340 0.004 0.000 0.253 29 L C 0.160 176.897 176.870 -0.222 0.000 1.070 29 L CA -1.960 52.821 54.840 -0.099 0.000 0.871 29 L CB 0.376 42.400 42.059 -0.059 0.000 1.487 29 L HN 0.123 nan 8.230 nan 0.000 0.408 30 c N 0.414 118.979 118.600 -0.058 0.000 2.463 30 c HA 0.760 5.332 4.570 0.004 0.000 0.380 30 c C 0.118 174.151 174.090 -0.096 0.000 1.264 30 c CA -0.118 56.161 56.329 -0.084 0.000 2.161 30 c CB 0.490 43.033 42.510 0.055 0.000 2.515 30 c HN 0.766 nan 8.230 nan 0.000 0.565 31 Q N 0.422 120.046 119.800 -0.293 0.000 2.458 31 Q HA 0.554 4.896 4.340 0.004 0.000 0.282 31 Q C -0.347 175.698 176.000 0.074 0.000 1.106 31 Q CA -0.507 55.209 55.803 -0.146 0.000 0.814 31 Q CB 2.102 30.672 28.738 -0.281 0.000 1.425 31 Q HN 0.815 nan 8.270 nan 0.000 0.437 32 T N -1.184 113.427 114.554 0.095 0.000 2.899 32 T HA 0.706 5.059 4.350 0.004 0.000 0.284 32 T C -0.428 174.505 174.700 0.389 0.000 1.004 32 T CA -0.461 61.649 62.100 0.017 0.000 1.043 32 T CB 0.389 69.142 68.868 -0.192 0.000 1.013 32 T HN 0.491 nan 8.240 nan 0.000 0.518 33 F N -1.030 118.973 119.950 0.088 0.000 2.711 33 F HA 0.709 5.239 4.527 0.005 0.000 0.313 33 F C -1.869 173.947 175.800 0.026 0.000 1.141 33 F CA -1.790 56.255 58.000 0.075 0.000 0.941 33 F CB 0.735 39.749 39.000 0.023 0.000 1.349 33 F HN 0.446 nan 8.300 nan 0.000 0.464 34 V N 2.872 122.740 119.914 -0.076 0.000 2.383 34 V HA 0.255 4.378 4.120 0.004 0.000 0.275 34 V C -1.059 174.909 176.094 -0.209 0.000 1.036 34 V CA -0.530 61.649 62.300 -0.201 0.000 0.889 34 V CB 0.705 32.488 31.823 -0.066 0.000 0.985 34 V HN 0.752 nan 8.190 nan 0.000 0.459 35 Y N 3.536 123.539 120.300 -0.495 0.000 2.342 35 Y HA 0.607 5.159 4.550 0.003 0.000 0.334 35 Y C 1.184 176.984 175.900 -0.166 0.000 1.067 35 Y CA -0.854 57.061 58.100 -0.308 0.000 1.128 35 Y CB 1.910 40.146 38.460 -0.373 0.000 1.200 35 Y HN 0.613 nan 8.280 nan 0.000 0.464 36 G N 2.096 110.571 108.800 -0.542 0.000 2.650 36 G HA2 0.265 4.228 3.960 0.004 0.000 0.214 36 G HA3 0.265 4.228 3.960 0.004 0.000 0.214 36 G C 1.028 175.510 174.900 -0.696 0.000 1.136 36 G CA 0.454 45.243 45.100 -0.518 0.000 0.789 36 G HN 1.650 nan 8.290 nan 0.000 0.536 37 G N -1.818 106.126 108.800 -1.428 0.000 2.231 37 G HA2 -0.168 3.795 3.960 0.004 0.000 0.206 37 G HA3 -0.168 3.795 3.960 0.004 0.000 0.206 37 G C 0.371 174.983 174.900 -0.481 0.000 0.996 37 G CA 0.376 44.964 45.100 -0.854 0.000 0.645 37 G HN 1.533 nan 8.290 nan 0.000 0.498 38 c N -1.913 116.443 118.600 -0.406 0.000 2.994 38 c HA 0.847 5.420 4.570 0.004 0.000 0.305 38 c C 0.828 175.055 174.090 0.230 0.000 1.251 38 c CA -0.164 56.180 56.329 0.026 0.000 1.478 38 c CB 1.451 43.953 42.510 -0.015 0.000 1.922 38 c HN 1.125 nan 8.230 nan 0.000 0.472 39 R N -0.046 120.606 120.500 0.254 0.000 3.531 39 R HA -0.116 4.227 4.340 0.004 0.000 0.280 39 R C 0.462 176.992 176.300 0.384 0.000 1.130 39 R CA 0.832 57.094 56.100 0.271 0.000 0.757 39 R CB -2.066 28.401 30.300 0.278 0.000 1.218 39 R HN 1.468 nan 8.270 nan 0.000 0.454 40 A N 1.338 124.361 122.820 0.339 0.000 2.531 40 A HA 0.180 4.502 4.320 0.004 0.000 0.236 40 A C 0.724 178.320 177.584 0.021 0.000 1.062 40 A CA 0.427 52.539 52.037 0.125 0.000 0.760 40 A CB 0.386 19.192 19.000 -0.323 0.000 0.995 40 A HN 0.295 nan 8.150 nan 0.000 0.501 41 K N 0.641 121.047 120.400 0.009 0.000 2.179 41 K HA 0.288 4.611 4.320 0.004 0.000 0.238 41 K C 1.051 177.502 176.600 -0.250 0.000 1.033 41 K CA -0.687 55.520 56.287 -0.133 0.000 0.926 41 K CB 0.671 33.091 32.500 -0.133 0.000 1.151 41 K HN 0.677 nan 8.250 nan 0.000 0.492 42 R N 0.498 120.769 120.500 -0.383 0.000 2.148 42 R HA -0.067 4.275 4.340 0.004 0.000 0.223 42 R C 0.687 176.590 176.300 -0.662 0.000 1.088 42 R CA 0.614 56.269 56.100 -0.742 0.000 0.985 42 R CB -0.166 29.287 30.300 -1.411 0.000 0.880 42 R HN 0.360 nan 8.270 nan 0.000 0.451 43 N N 1.905 120.504 118.700 -0.167 0.000 3.178 43 N HA -0.038 4.704 4.740 0.004 0.000 0.300 43 N C -1.384 174.166 175.510 0.067 0.000 1.242 43 N CA 0.083 53.248 53.050 0.191 0.000 1.192 43 N CB -0.274 38.445 38.487 0.386 0.000 1.463 43 N HN 0.068 nan 8.380 nan 0.000 0.539 44 N N 2.097 120.600 118.700 -0.329 0.000 2.572 44 N HA 0.199 4.941 4.740 0.004 0.000 0.287 44 N C -1.887 173.371 175.510 -0.420 0.000 1.136 44 N CA -0.232 52.779 53.050 -0.066 0.000 0.900 44 N CB 0.249 38.660 38.487 -0.127 0.000 1.484 44 N HN -0.050 nan 8.380 nan 0.000 0.526 45 F N 1.369 121.475 119.950 0.260 0.000 2.577 45 F HA 0.502 5.030 4.527 0.003 0.000 0.318 45 F C 1.645 177.588 175.800 0.238 0.000 1.065 45 F CA -0.795 57.323 58.000 0.196 0.000 0.929 45 F CB 2.001 41.115 39.000 0.191 0.000 1.237 45 F HN 0.236 nan 8.300 nan 0.000 0.468 46 K N 0.151 120.751 120.400 0.333 0.000 2.418 46 K HA 0.109 4.431 4.320 0.004 0.000 0.195 46 K C -0.034 176.734 176.600 0.281 0.000 1.035 46 K CA 0.530 56.976 56.287 0.266 0.000 1.003 46 K CB 0.215 32.806 32.500 0.152 0.000 0.793 46 K HN 0.618 nan 8.250 nan 0.000 0.494 47 S N -1.923 113.867 115.700 0.150 0.000 2.556 47 S HA 0.530 5.003 4.470 0.004 0.000 0.271 47 S C 0.494 174.728 174.600 -0.611 0.000 1.135 47 S CA -0.616 57.441 58.200 -0.238 0.000 0.858 47 S CB 1.921 65.051 63.200 -0.117 0.000 1.114 47 S HN -0.011 nan 8.310 nan 0.000 0.468 48 A N 1.125 123.257 122.820 -1.147 0.000 1.933 48 A HA -0.052 4.271 4.320 0.004 0.000 0.218 48 A C 1.940 179.293 177.584 -0.385 0.000 1.175 48 A CA 1.804 53.352 52.037 -0.815 0.000 0.628 48 A CB -1.062 17.570 19.000 -0.613 0.000 0.814 48 A HN 0.988 nan 8.150 nan 0.000 0.444 49 E N -0.173 119.852 120.200 -0.293 0.000 2.058 49 E HA -0.253 4.099 4.350 0.004 0.000 0.194 49 E C 1.334 177.817 176.600 -0.194 0.000 0.997 49 E CA 1.476 57.763 56.400 -0.189 0.000 0.801 49 E CB -0.139 29.485 29.700 -0.127 0.000 0.746 49 E HN 0.533 nan 8.360 nan 0.000 0.450 50 D N 0.103 120.401 120.400 -0.170 0.000 2.123 50 D HA -0.177 4.466 4.640 0.004 0.000 0.196 50 D C 2.008 178.019 176.300 -0.481 0.000 0.992 50 D CA 1.073 54.993 54.000 -0.134 0.000 0.833 50 D CB -0.746 40.112 40.800 0.096 0.000 0.954 50 D HN 0.252 nan 8.370 nan 0.000 0.455 51 c N 0.285 118.437 118.600 -0.747 0.000 2.432 51 c HA -0.062 4.510 4.570 0.004 0.000 0.277 51 c C 2.772 176.464 174.090 -0.664 0.000 1.249 51 c CA 0.395 55.931 56.329 -1.322 0.000 1.725 51 c CB -1.224 40.921 42.510 -0.609 0.000 2.028 51 c HN 0.290 nan 8.230 nan 0.000 0.477 52 L N 0.229 121.235 121.223 -0.362 0.000 2.093 52 L HA -0.091 4.252 4.340 0.004 0.000 0.208 52 L C 2.985 179.715 176.870 -0.234 0.000 1.085 52 L CA 1.511 56.213 54.840 -0.231 0.000 0.755 52 L CB -0.639 41.334 42.059 -0.143 0.000 0.904 52 L HN 0.346 nan 8.230 nan 0.000 0.435 53 R N -0.993 119.375 120.500 -0.219 0.000 2.148 53 R HA -0.080 4.262 4.340 0.004 0.000 0.227 53 R C 2.043 178.256 176.300 -0.144 0.000 1.103 53 R CA 1.575 57.585 56.100 -0.150 0.000 0.983 53 R CB -0.231 30.008 30.300 -0.102 0.000 0.874 53 R HN 0.333 nan 8.270 nan 0.000 0.451 54 T N -1.278 113.156 114.554 -0.199 0.000 3.033 54 T HA 0.010 4.363 4.350 0.004 0.000 0.248 54 T C 1.553 176.151 174.700 -0.170 0.000 1.040 54 T CA 0.547 62.597 62.100 -0.084 0.000 1.133 54 T CB 0.267 69.216 68.868 0.135 0.000 0.895 54 T HN 0.281 nan 8.240 nan 0.000 0.465 55 c N 1.437 119.834 118.600 -0.337 0.000 3.392 55 c HA 0.482 5.054 4.570 0.004 0.000 0.301 55 c C 1.680 175.224 174.090 -0.910 0.000 1.354 55 c CA -1.422 54.571 56.329 -0.561 0.000 1.732 55 c CB -0.771 41.443 42.510 -0.494 0.000 2.269 55 c HN 0.588 nan 8.230 nan 0.000 0.673 56 G N 0.289 108.750 108.800 -0.566 0.000 2.178 56 G HA2 0.359 4.321 3.960 0.004 0.000 0.244 56 G HA3 0.359 4.321 3.960 0.004 0.000 0.244 56 G C 1.145 175.851 174.900 -0.324 0.000 1.213 56 G CA 1.053 45.915 45.100 -0.396 0.000 0.912 56 G HN 1.201 nan 8.290 nan 0.000 0.474 57 G N 0.943 109.630 108.800 -0.188 0.000 2.176 57 G HA2 0.115 4.078 3.960 0.004 0.000 0.253 57 G HA3 0.115 4.078 3.960 0.004 0.000 0.253 57 G C 0.901 175.758 174.900 -0.072 0.000 0.979 57 G CA 0.825 45.885 45.100 -0.068 0.000 0.641 57 G HN 1.940 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.683 122.820 -0.228 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 58 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486