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 1p2q_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcFARIIR 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 0.000 176.156 176.300 -0.240 0.000 0.893 1 R CA 0.000 55.981 56.100 -0.199 0.000 0.921 1 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 2 P HA 0.146 nan 4.420 nan 0.000 0.266 2 P C 0.201 177.228 177.300 -0.455 0.000 1.195 2 P CA -0.179 62.630 63.100 -0.486 0.000 0.768 2 P CB 0.604 31.702 31.700 -1.004 0.000 0.838 3 D N 0.969 121.232 120.400 -0.227 0.000 2.264 3 D HA -0.107 4.536 4.640 0.005 0.000 0.208 3 D C 1.528 177.806 176.300 -0.037 0.000 0.966 3 D CA 0.941 54.882 54.000 -0.099 0.000 0.864 3 D CB -0.347 40.444 40.800 -0.016 0.000 0.933 3 D HN 0.490 nan 8.370 nan 0.000 0.499 4 F N 0.065 120.040 119.950 0.041 0.000 2.408 4 F HA -0.071 4.459 4.527 0.004 0.000 0.300 4 F C 1.919 177.780 175.800 0.102 0.000 1.090 4 F CA -0.213 57.815 58.000 0.047 0.000 1.427 4 F CB -1.423 37.592 39.000 0.025 0.000 1.070 4 F HN -0.081 nan 8.300 nan 0.000 0.549 5 c N 1.217 119.782 118.600 -0.057 0.000 2.437 5 c HA 0.044 4.617 4.570 0.005 0.000 0.283 5 c C 2.556 176.813 174.090 0.277 0.000 1.424 5 c CA 0.462 56.876 56.329 0.142 0.000 1.782 5 c CB -1.515 40.912 42.510 -0.138 0.000 1.833 5 c HN 0.586 nan 8.230 nan 0.000 0.532 6 L N 0.087 121.410 121.223 0.167 0.000 2.592 6 L HA 0.129 4.472 4.340 0.005 0.000 0.227 6 L C 0.637 177.590 176.870 0.138 0.000 1.127 6 L CA 0.433 55.367 54.840 0.158 0.000 0.884 6 L CB -0.394 41.719 42.059 0.090 0.000 1.065 6 L HN 0.281 nan 8.230 nan 0.000 0.457 7 E N 2.165 122.457 120.200 0.154 0.000 2.331 7 E HA 0.242 4.595 4.350 0.005 0.000 0.272 7 E C -2.073 174.566 176.600 0.065 0.000 1.036 7 E CA -1.999 54.458 56.400 0.095 0.000 0.864 7 E CB 0.588 30.340 29.700 0.085 0.000 1.035 7 E HN -0.029 nan 8.360 nan 0.000 0.408 8 P HA 0.124 nan 4.420 nan 0.000 0.270 8 P C -2.408 174.715 177.300 -0.295 0.000 1.223 8 P CA -1.130 61.890 63.100 -0.132 0.000 0.785 8 P CB -0.427 31.210 31.700 -0.105 0.000 0.923 9 P HA 0.023 nan 4.420 nan 0.000 0.269 9 P C -1.201 175.819 177.300 -0.468 0.000 1.209 9 P CA 0.366 62.832 63.100 -1.055 0.000 0.776 9 P CB 0.202 30.655 31.700 -2.077 0.000 0.876 10 Y N 1.521 121.585 120.300 -0.395 0.000 2.338 10 Y HA 0.240 4.793 4.550 0.004 0.000 0.328 10 Y C 1.252 177.298 175.900 0.244 0.000 0.965 10 Y CA -0.116 57.953 58.100 -0.053 0.000 1.208 10 Y CB 1.127 39.571 38.460 -0.025 0.000 1.132 10 Y HN 0.266 nan 8.280 nan 0.000 0.469 11 T N 3.773 118.235 114.554 -0.153 0.000 2.812 11 T HA 0.265 4.618 4.350 0.005 0.000 0.264 11 T C 0.731 175.246 174.700 -0.308 0.000 1.042 11 T CA 1.466 63.549 62.100 -0.029 0.000 1.140 11 T CB -0.725 68.110 68.868 -0.056 0.000 0.870 11 T HN 1.165 nan 8.240 nan 0.000 0.445 12 G N 1.313 109.572 108.800 -0.902 0.000 2.712 12 G HA2 -0.103 3.860 3.960 0.005 0.000 0.683 12 G HA3 -0.103 3.860 3.960 0.005 0.000 0.683 12 G C -2.100 172.565 174.900 -0.392 0.000 1.320 12 G CA -0.280 44.395 45.100 -0.707 0.000 0.847 12 G HN 0.151 nan 8.290 nan 0.000 0.553 13 P HA 0.177 nan 4.420 nan 0.000 0.235 13 P C 0.991 177.958 177.300 -0.556 0.000 1.177 13 P CA 0.632 63.535 63.100 -0.328 0.000 0.785 13 P CB 0.129 31.707 31.700 -0.203 0.000 0.885 14 c N 0.021 118.349 118.600 -0.454 0.000 2.657 14 c HA 0.216 4.789 4.570 0.005 0.000 0.404 14 c C 1.403 175.218 174.090 -0.459 0.000 1.291 14 c CA -0.199 55.838 56.329 -0.487 0.000 2.218 14 c CB -1.106 41.212 42.510 -0.322 0.000 2.687 14 c HN 0.178 nan 8.230 nan 0.000 0.634 15 F N 1.197 121.073 119.950 -0.124 0.000 2.798 15 F HA 0.329 4.858 4.527 0.004 0.000 0.291 15 F C 1.240 176.971 175.800 -0.116 0.000 1.174 15 F CA -0.417 57.517 58.000 -0.110 0.000 1.392 15 F CB -0.386 38.568 39.000 -0.077 0.000 0.966 15 F HN 0.688 nan 8.300 nan 0.000 0.509 16 A N 0.989 123.795 122.820 -0.023 0.000 2.240 16 A HA 0.621 4.944 4.320 0.005 0.000 0.292 16 A C 0.402 177.945 177.584 -0.068 0.000 1.121 16 A CA -0.600 51.401 52.037 -0.059 0.000 0.851 16 A CB 0.637 19.559 19.000 -0.130 0.000 1.167 16 A HN 0.413 nan 8.150 nan 0.000 0.503 17 R N 0.618 121.080 120.500 -0.064 0.000 2.629 17 R HA 0.429 4.772 4.340 0.005 0.000 0.277 17 R C -1.708 174.552 176.300 -0.066 0.000 1.637 17 R CA -0.107 55.958 56.100 -0.059 0.000 1.663 17 R CB -0.070 30.209 30.300 -0.035 0.000 1.228 17 R HN 0.671 nan 8.270 nan 0.000 0.632 18 I N 3.871 124.388 120.570 -0.088 0.000 2.336 18 I HA 0.290 4.463 4.170 0.005 0.000 0.292 18 I C 0.479 176.531 176.117 -0.108 0.000 0.991 18 I CA -0.785 60.480 61.300 -0.058 0.000 1.227 18 I CB 1.801 39.800 38.000 -0.001 0.000 1.366 18 I HN 0.298 nan 8.210 nan 0.000 0.466 19 I N 7.024 127.529 120.570 -0.108 0.000 2.452 19 I HA 0.196 4.369 4.170 0.005 0.000 0.287 19 I C 0.367 176.345 176.117 -0.231 0.000 1.079 19 I CA 0.020 61.204 61.300 -0.193 0.000 1.387 19 I CB -0.021 37.893 38.000 -0.144 0.000 1.404 19 I HN 0.506 nan 8.210 nan 0.000 0.522 20 R N 5.047 125.288 120.500 -0.431 0.000 2.888 20 R HA 0.560 4.903 4.340 0.005 0.000 0.264 20 R C -1.447 174.756 176.300 -0.162 0.000 1.045 20 R CA -1.138 54.795 56.100 -0.279 0.000 0.962 20 R CB 1.773 31.821 30.300 -0.419 0.000 1.210 20 R HN 0.310 nan 8.270 nan 0.000 0.479 21 Y N 0.499 121.022 120.300 0.370 0.000 2.468 21 Y HA 0.536 5.089 4.550 0.005 0.000 0.342 21 Y C 0.055 176.426 175.900 0.785 0.000 1.021 21 Y CA -0.820 57.593 58.100 0.521 0.000 1.079 21 Y CB 1.444 40.092 38.460 0.314 0.000 1.226 21 Y HN 0.477 nan 8.280 nan 0.000 0.460 22 F N 0.344 120.656 119.950 0.603 0.000 2.599 22 F HA 0.581 5.109 4.527 0.002 0.000 0.311 22 F C -1.811 174.200 175.800 0.352 0.000 1.076 22 F CA -1.996 56.261 58.000 0.429 0.000 0.937 22 F CB 0.842 39.847 39.000 0.009 0.000 1.282 22 F HN 0.407 nan 8.300 nan 0.000 0.460 23 Y N 3.207 123.605 120.300 0.164 0.000 2.316 23 Y HA 0.388 4.943 4.550 0.008 0.000 0.331 23 Y C -0.467 175.395 175.900 -0.063 0.000 1.083 23 Y CA -0.440 57.633 58.100 -0.046 0.000 1.206 23 Y CB 0.617 39.116 38.460 0.065 0.000 1.195 23 Y HN 0.784 nan 8.280 nan 0.000 0.497 24 N N 4.888 123.056 118.700 -0.886 0.000 2.609 24 N HA 0.262 5.005 4.740 0.005 0.000 0.234 24 N C 0.301 175.349 175.510 -0.770 0.000 1.001 24 N CA 0.328 53.053 53.050 -0.542 0.000 0.926 24 N CB 1.186 39.423 38.487 -0.416 0.000 1.130 24 N HN 0.868 nan 8.380 nan 0.000 0.510 25 A N 4.068 126.600 122.820 -0.480 0.000 2.024 25 A HA -0.141 4.182 4.320 0.005 0.000 0.220 25 A C 1.903 179.410 177.584 -0.128 0.000 1.164 25 A CA 1.325 53.234 52.037 -0.215 0.000 0.643 25 A CB -0.168 18.892 19.000 0.099 0.000 0.806 25 A HN 0.720 nan 8.150 nan 0.000 0.451 26 K N -0.687 119.648 120.400 -0.108 0.000 2.148 26 K HA 0.022 4.345 4.320 0.005 0.000 0.204 26 K C 1.993 178.547 176.600 -0.076 0.000 1.050 26 K CA 1.101 57.353 56.287 -0.058 0.000 0.942 26 K CB -0.154 32.330 32.500 -0.026 0.000 0.724 26 K HN 0.455 nan 8.250 nan 0.000 0.446 27 A N -0.160 122.578 122.820 -0.137 0.000 2.115 27 A HA 0.263 4.586 4.320 0.005 0.000 0.211 27 A C 1.473 178.982 177.584 -0.125 0.000 1.169 27 A CA 0.774 52.740 52.037 -0.118 0.000 0.787 27 A CB 0.160 19.084 19.000 -0.125 0.000 0.858 27 A HN 0.346 nan 8.150 nan 0.000 0.474 28 G N -1.347 107.327 108.800 -0.210 0.000 2.141 28 G HA2 -0.091 3.872 3.960 0.005 0.000 0.242 28 G HA3 -0.091 3.872 3.960 0.005 0.000 0.242 28 G C -0.072 174.798 174.900 -0.051 0.000 0.982 28 G CA 0.670 45.719 45.100 -0.085 0.000 0.662 28 G HN 1.472 nan 8.290 nan 0.000 0.527 29 L N -3.161 117.920 121.223 -0.237 0.000 2.403 29 L HA 0.916 5.258 4.340 0.005 0.000 0.253 29 L C 0.226 176.966 176.870 -0.216 0.000 1.045 29 L CA -2.080 52.697 54.840 -0.106 0.000 0.845 29 L CB 0.468 42.489 42.059 -0.063 0.000 1.447 29 L HN 0.107 nan 8.230 nan 0.000 0.411 30 c N 0.911 119.478 118.600 -0.056 0.000 2.452 30 c HA 0.774 5.347 4.570 0.005 0.000 0.379 30 c C 0.301 174.346 174.090 -0.075 0.000 1.275 30 c CA 0.117 56.404 56.329 -0.069 0.000 2.056 30 c CB 0.371 42.915 42.510 0.057 0.000 2.506 30 c HN 0.821 nan 8.230 nan 0.000 0.560 31 Q N 1.533 121.163 119.800 -0.283 0.000 2.416 31 Q HA 0.602 4.945 4.340 0.005 0.000 0.279 31 Q C -0.067 175.980 176.000 0.078 0.000 1.101 31 Q CA -0.212 55.495 55.803 -0.160 0.000 0.830 31 Q CB 1.531 30.050 28.738 -0.365 0.000 1.402 31 Q HN 0.810 nan 8.270 nan 0.000 0.445 32 T N -0.166 114.449 114.554 0.100 0.000 2.899 32 T HA 0.756 5.109 4.350 0.005 0.000 0.284 32 T C -0.320 174.610 174.700 0.385 0.000 1.004 32 T CA -0.436 61.669 62.100 0.007 0.000 1.043 32 T CB 0.434 69.181 68.868 -0.201 0.000 1.013 32 T HN 0.557 nan 8.240 nan 0.000 0.518 33 F N -1.115 118.889 119.950 0.090 0.000 2.741 33 F HA 0.689 5.219 4.527 0.004 0.000 0.313 33 F C -1.851 173.973 175.800 0.040 0.000 1.153 33 F CA -1.776 56.277 58.000 0.088 0.000 0.931 33 F CB 0.716 39.749 39.000 0.056 0.000 1.335 33 F HN 0.449 nan 8.300 nan 0.000 0.460 34 V N 2.975 122.867 119.914 -0.037 0.000 2.383 34 V HA 0.239 4.362 4.120 0.005 0.000 0.275 34 V C -0.994 175.006 176.094 -0.156 0.000 1.036 34 V CA -0.490 61.716 62.300 -0.157 0.000 0.889 34 V CB 0.620 32.424 31.823 -0.030 0.000 0.985 34 V HN 0.750 nan 8.190 nan 0.000 0.459 35 Y N 3.557 123.587 120.300 -0.451 0.000 2.342 35 Y HA 0.607 5.159 4.550 0.004 0.000 0.334 35 Y C 1.193 177.007 175.900 -0.143 0.000 1.067 35 Y CA -0.885 57.045 58.100 -0.282 0.000 1.128 35 Y CB 1.893 40.132 38.460 -0.368 0.000 1.200 35 Y HN 0.615 nan 8.280 nan 0.000 0.464 36 G N 2.152 110.637 108.800 -0.524 0.000 2.598 36 G HA2 0.254 4.217 3.960 0.005 0.000 0.215 36 G HA3 0.254 4.217 3.960 0.005 0.000 0.215 36 G C 1.054 175.523 174.900 -0.718 0.000 1.131 36 G CA 0.464 45.257 45.100 -0.512 0.000 0.785 36 G HN 1.663 nan 8.290 nan 0.000 0.539 37 G N -1.815 106.089 108.800 -1.493 0.000 2.218 37 G HA2 -0.181 3.782 3.960 0.005 0.000 0.216 37 G HA3 -0.181 3.782 3.960 0.005 0.000 0.216 37 G C 0.390 174.985 174.900 -0.509 0.000 0.994 37 G CA 0.415 44.980 45.100 -0.892 0.000 0.637 37 G HN 1.566 nan 8.290 nan 0.000 0.505 38 c N -1.930 116.399 118.600 -0.452 0.000 3.086 38 c HA 0.847 5.420 4.570 0.005 0.000 0.311 38 c C 0.782 174.974 174.090 0.170 0.000 1.260 38 c CA -0.202 56.114 56.329 -0.023 0.000 1.426 38 c CB 1.490 43.957 42.510 -0.071 0.000 1.826 38 c HN 1.124 nan 8.230 nan 0.000 0.474 39 R N 0.069 120.695 120.500 0.209 0.000 3.423 39 R HA -0.111 4.232 4.340 0.005 0.000 0.271 39 R C 0.415 176.928 176.300 0.355 0.000 1.093 39 R CA 0.862 57.099 56.100 0.229 0.000 0.730 39 R CB -2.004 28.427 30.300 0.218 0.000 1.190 39 R HN 1.427 nan 8.270 nan 0.000 0.437 40 A N 1.273 124.287 122.820 0.322 0.000 2.483 40 A HA 0.256 4.579 4.320 0.005 0.000 0.238 40 A C 0.737 178.331 177.584 0.016 0.000 1.070 40 A CA 0.239 52.361 52.037 0.142 0.000 0.770 40 A CB 0.455 19.267 19.000 -0.313 0.000 1.008 40 A HN 0.287 nan 8.150 nan 0.000 0.497 41 K N 0.530 120.930 120.400 -0.000 0.000 2.209 41 K HA 0.294 4.617 4.320 0.005 0.000 0.238 41 K C 0.991 177.438 176.600 -0.256 0.000 1.028 41 K CA -0.721 55.481 56.287 -0.141 0.000 0.935 41 K CB 0.677 33.091 32.500 -0.143 0.000 1.162 41 K HN 0.670 nan 8.250 nan 0.000 0.485 42 R N 0.548 120.815 120.500 -0.388 0.000 2.148 42 R HA -0.068 4.275 4.340 0.005 0.000 0.223 42 R C 0.739 176.640 176.300 -0.665 0.000 1.088 42 R CA 0.640 56.290 56.100 -0.750 0.000 0.985 42 R CB -0.170 29.269 30.300 -1.436 0.000 0.880 42 R HN 0.369 nan 8.270 nan 0.000 0.451 43 N N 1.873 120.474 118.700 -0.166 0.000 3.254 43 N HA -0.039 4.704 4.740 0.005 0.000 0.308 43 N C -1.386 174.161 175.510 0.062 0.000 1.281 43 N CA 0.091 53.254 53.050 0.190 0.000 1.212 43 N CB -0.284 38.441 38.487 0.396 0.000 1.478 43 N HN 0.066 nan 8.380 nan 0.000 0.548 44 N N 2.031 120.517 118.700 -0.357 0.000 2.572 44 N HA 0.201 4.944 4.740 0.005 0.000 0.287 44 N C -1.894 173.336 175.510 -0.467 0.000 1.136 44 N CA -0.233 52.758 53.050 -0.098 0.000 0.900 44 N CB 0.259 38.653 38.487 -0.156 0.000 1.484 44 N HN -0.047 nan 8.380 nan 0.000 0.526 45 F N 1.440 121.538 119.950 0.246 0.000 2.577 45 F HA 0.496 5.025 4.527 0.004 0.000 0.318 45 F C 1.650 177.586 175.800 0.227 0.000 1.065 45 F CA -0.795 57.317 58.000 0.186 0.000 0.929 45 F CB 2.052 41.164 39.000 0.186 0.000 1.237 45 F HN 0.232 nan 8.300 nan 0.000 0.468 46 K N 0.200 120.792 120.400 0.320 0.000 2.365 46 K HA 0.081 4.404 4.320 0.005 0.000 0.197 46 K C 0.079 176.853 176.600 0.289 0.000 1.042 46 K CA 0.625 57.066 56.287 0.258 0.000 0.987 46 K CB 0.170 32.759 32.500 0.148 0.000 0.779 46 K HN 0.613 nan 8.250 nan 0.000 0.484 47 S N -1.844 113.959 115.700 0.171 0.000 2.564 47 S HA 0.538 5.011 4.470 0.005 0.000 0.274 47 S C 0.509 174.765 174.600 -0.573 0.000 1.124 47 S CA -0.604 57.481 58.200 -0.191 0.000 0.869 47 S CB 1.981 65.122 63.200 -0.100 0.000 1.105 47 S HN -0.001 nan 8.310 nan 0.000 0.472 48 A N 1.108 123.237 122.820 -1.153 0.000 1.933 48 A HA -0.047 4.276 4.320 0.005 0.000 0.218 48 A C 1.939 179.286 177.584 -0.395 0.000 1.175 48 A CA 1.770 53.292 52.037 -0.858 0.000 0.628 48 A CB -1.029 17.565 19.000 -0.676 0.000 0.814 48 A HN 0.983 nan 8.150 nan 0.000 0.444 49 E N -0.188 119.832 120.200 -0.299 0.000 2.051 49 E HA -0.242 4.111 4.350 0.005 0.000 0.192 49 E C 1.297 177.777 176.600 -0.200 0.000 0.991 49 E CA 1.400 57.683 56.400 -0.194 0.000 0.799 49 E CB -0.123 29.500 29.700 -0.129 0.000 0.748 49 E HN 0.532 nan 8.360 nan 0.000 0.449 50 D N 0.142 120.435 120.400 -0.178 0.000 2.123 50 D HA -0.178 4.465 4.640 0.005 0.000 0.196 50 D C 2.011 178.005 176.300 -0.510 0.000 0.992 50 D CA 1.059 54.968 54.000 -0.151 0.000 0.833 50 D CB -0.764 40.084 40.800 0.080 0.000 0.954 50 D HN 0.249 nan 8.370 nan 0.000 0.455 51 c N 0.352 118.489 118.600 -0.772 0.000 2.432 51 c HA -0.078 4.495 4.570 0.005 0.000 0.277 51 c C 2.779 176.476 174.090 -0.655 0.000 1.249 51 c CA 0.429 55.969 56.329 -1.315 0.000 1.725 51 c CB -1.230 40.938 42.510 -0.570 0.000 2.028 51 c HN 0.296 nan 8.230 nan 0.000 0.477 52 L N 0.150 121.158 121.223 -0.359 0.000 2.093 52 L HA -0.091 4.252 4.340 0.005 0.000 0.208 52 L C 2.973 179.704 176.870 -0.232 0.000 1.085 52 L CA 1.501 56.205 54.840 -0.227 0.000 0.755 52 L CB -0.628 41.344 42.059 -0.144 0.000 0.904 52 L HN 0.355 nan 8.230 nan 0.000 0.435 53 R N -1.053 119.312 120.500 -0.224 0.000 2.148 53 R HA -0.069 4.274 4.340 0.005 0.000 0.223 53 R C 2.003 178.212 176.300 -0.152 0.000 1.088 53 R CA 1.507 57.514 56.100 -0.156 0.000 0.985 53 R CB -0.176 30.058 30.300 -0.110 0.000 0.880 53 R HN 0.314 nan 8.270 nan 0.000 0.451 54 T N -1.383 113.043 114.554 -0.214 0.000 3.039 54 T HA 0.023 4.376 4.350 0.005 0.000 0.250 54 T C 1.494 176.086 174.700 -0.179 0.000 1.052 54 T CA 0.492 62.532 62.100 -0.101 0.000 1.125 54 T CB 0.310 69.236 68.868 0.097 0.000 0.908 54 T HN 0.275 nan 8.240 nan 0.000 0.473 55 c N 1.381 119.776 118.600 -0.341 0.000 3.559 55 c HA 0.483 5.056 4.570 0.005 0.000 0.314 55 c C 1.672 175.217 174.090 -0.907 0.000 1.419 55 c CA -1.391 54.603 56.329 -0.559 0.000 1.775 55 c CB -0.712 41.509 42.510 -0.482 0.000 2.430 55 c HN 0.586 nan 8.230 nan 0.000 0.686 56 G N 0.271 108.737 108.800 -0.557 0.000 2.178 56 G HA2 0.357 4.320 3.960 0.005 0.000 0.244 56 G HA3 0.357 4.320 3.960 0.005 0.000 0.244 56 G C 1.153 175.858 174.900 -0.325 0.000 1.213 56 G CA 1.060 45.928 45.100 -0.387 0.000 0.912 56 G HN 1.220 nan 8.290 nan 0.000 0.474 57 G N 0.910 109.603 108.800 -0.178 0.000 2.199 57 G HA2 0.109 4.072 3.960 0.005 0.000 0.254 57 G HA3 0.109 4.072 3.960 0.005 0.000 0.254 57 G C 0.909 175.767 174.900 -0.070 0.000 0.982 57 G CA 0.878 45.938 45.100 -0.067 0.000 0.632 57 G HN 1.952 nan 8.290 nan 0.000 0.529 58 A N 0.000 122.683 122.820 -0.228 0.000 2.254 58 A HA 0.000 4.323 4.320 0.005 0.000 0.244 58 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 58 A CB 0.000 18.860 19.000 -0.232 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486