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 1p2o_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcVARIIR 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 0.000 176.164 176.300 -0.226 0.000 0.893 1 R CA 0.000 55.986 56.100 -0.190 0.000 0.921 1 R CB 0.000 30.153 30.300 -0.245 0.000 0.687 2 P HA 0.170 nan 4.420 nan 0.000 0.269 2 P C 0.194 177.233 177.300 -0.436 0.000 1.209 2 P CA -0.233 62.598 63.100 -0.448 0.000 0.776 2 P CB 0.612 31.779 31.700 -0.888 0.000 0.876 3 D N 0.781 121.051 120.400 -0.217 0.000 2.219 3 D HA -0.102 4.540 4.640 0.004 0.000 0.205 3 D C 1.565 177.845 176.300 -0.033 0.000 0.970 3 D CA 0.947 54.891 54.000 -0.094 0.000 0.851 3 D CB -0.347 40.447 40.800 -0.010 0.000 0.943 3 D HN 0.492 nan 8.370 nan 0.000 0.488 4 F N 0.218 120.191 119.950 0.039 0.000 2.408 4 F HA -0.098 4.431 4.527 0.003 0.000 0.300 4 F C 1.976 177.833 175.800 0.095 0.000 1.090 4 F CA -0.120 57.905 58.000 0.042 0.000 1.427 4 F CB -1.448 37.563 39.000 0.019 0.000 1.070 4 F HN -0.078 nan 8.300 nan 0.000 0.549 5 c N 1.255 119.804 118.600 -0.085 0.000 2.432 5 c HA 0.016 4.589 4.570 0.004 0.000 0.282 5 c C 2.582 176.828 174.090 0.260 0.000 1.388 5 c CA 0.520 56.922 56.329 0.123 0.000 1.777 5 c CB -1.550 40.875 42.510 -0.141 0.000 1.882 5 c HN 0.591 nan 8.230 nan 0.000 0.520 6 L N 0.079 121.397 121.223 0.157 0.000 2.592 6 L HA 0.121 4.464 4.340 0.004 0.000 0.227 6 L C 0.716 177.666 176.870 0.133 0.000 1.127 6 L CA 0.427 55.358 54.840 0.152 0.000 0.884 6 L CB -0.391 41.720 42.059 0.088 0.000 1.065 6 L HN 0.291 nan 8.230 nan 0.000 0.457 7 E N 2.140 122.428 120.200 0.146 0.000 2.331 7 E HA 0.231 4.584 4.350 0.004 0.000 0.272 7 E C -2.075 174.560 176.600 0.057 0.000 1.036 7 E CA -1.910 54.543 56.400 0.088 0.000 0.864 7 E CB 0.543 30.290 29.700 0.079 0.000 1.035 7 E HN -0.026 nan 8.360 nan 0.000 0.408 8 P HA 0.134 nan 4.420 nan 0.000 0.272 8 P C -2.401 174.718 177.300 -0.301 0.000 1.230 8 P CA -1.169 61.851 63.100 -0.134 0.000 0.788 8 P CB -0.435 31.202 31.700 -0.105 0.000 0.949 9 P HA 0.019 nan 4.420 nan 0.000 0.268 9 P C -1.201 175.809 177.300 -0.482 0.000 1.205 9 P CA 0.387 62.847 63.100 -1.066 0.000 0.771 9 P CB 0.182 30.656 31.700 -2.044 0.000 0.858 10 Y N 1.719 121.769 120.300 -0.416 0.000 2.345 10 Y HA 0.238 4.789 4.550 0.002 0.000 0.331 10 Y C 1.270 177.303 175.900 0.221 0.000 0.959 10 Y CA -0.114 57.944 58.100 -0.070 0.000 1.204 10 Y CB 1.211 39.649 38.460 -0.037 0.000 1.135 10 Y HN 0.275 nan 8.280 nan 0.000 0.477 11 T N 3.800 118.245 114.554 -0.183 0.000 2.812 11 T HA 0.266 4.618 4.350 0.004 0.000 0.264 11 T C 0.707 175.226 174.700 -0.301 0.000 1.042 11 T CA 1.433 63.503 62.100 -0.050 0.000 1.140 11 T CB -0.738 68.083 68.868 -0.079 0.000 0.870 11 T HN 1.172 nan 8.240 nan 0.000 0.445 12 G N 1.350 109.593 108.800 -0.929 0.000 2.712 12 G HA2 -0.103 3.859 3.960 0.004 0.000 0.683 12 G HA3 -0.103 3.859 3.960 0.004 0.000 0.683 12 G C -2.047 172.681 174.900 -0.286 0.000 1.320 12 G CA -0.297 44.413 45.100 -0.649 0.000 0.847 12 G HN 0.146 nan 8.290 nan 0.000 0.553 13 P HA 0.137 nan 4.420 nan 0.000 0.227 13 P C 1.134 178.379 177.300 -0.091 0.000 1.161 13 P CA 0.798 63.853 63.100 -0.074 0.000 0.788 13 P CB 0.067 31.762 31.700 -0.008 0.000 0.822 14 c N 0.918 119.445 118.600 -0.121 0.000 2.700 14 c HA 0.132 4.705 4.570 0.004 0.000 0.397 14 c C 1.827 175.825 174.090 -0.154 0.000 1.301 14 c CA -0.375 55.873 56.329 -0.136 0.000 2.219 14 c CB 0.602 43.009 42.510 -0.171 0.000 2.699 14 c HN 0.163 nan 8.230 nan 0.000 0.669 15 V N 0.113 119.951 119.914 -0.126 0.000 2.993 15 V HA 0.478 4.600 4.120 0.004 0.000 0.377 15 V C 0.657 176.681 176.094 -0.118 0.000 1.318 15 V CA -0.029 62.203 62.300 -0.113 0.000 1.312 15 V CB -1.478 30.298 31.823 -0.078 0.000 1.342 15 V HN 0.903 nan 8.190 nan 0.000 0.544 16 A N 1.044 123.769 122.820 -0.159 0.000 2.240 16 A HA 0.804 5.126 4.320 0.004 0.000 0.292 16 A C 0.519 178.019 177.584 -0.140 0.000 1.121 16 A CA -0.816 51.136 52.037 -0.143 0.000 0.851 16 A CB 0.719 19.618 19.000 -0.168 0.000 1.167 16 A HN 0.531 nan 8.150 nan 0.000 0.503 17 R N 0.397 120.830 120.500 -0.112 0.000 2.651 17 R HA 0.467 4.809 4.340 0.004 0.000 0.282 17 R C -1.683 174.561 176.300 -0.093 0.000 1.565 17 R CA -0.092 55.950 56.100 -0.096 0.000 1.661 17 R CB -0.158 30.102 30.300 -0.067 0.000 1.189 17 R HN 0.642 nan 8.270 nan 0.000 0.621 18 I N 4.052 124.553 120.570 -0.114 0.000 2.336 18 I HA 0.285 4.457 4.170 0.004 0.000 0.292 18 I C 0.402 176.446 176.117 -0.122 0.000 0.991 18 I CA -0.810 60.444 61.300 -0.077 0.000 1.227 18 I CB 1.761 39.748 38.000 -0.023 0.000 1.366 18 I HN 0.328 nan 8.210 nan 0.000 0.466 19 I N 6.999 127.500 120.570 -0.116 0.000 2.452 19 I HA 0.205 4.377 4.170 0.004 0.000 0.287 19 I C 0.347 176.330 176.117 -0.222 0.000 1.079 19 I CA 0.040 61.224 61.300 -0.194 0.000 1.387 19 I CB 0.025 37.943 38.000 -0.138 0.000 1.404 19 I HN 0.512 nan 8.210 nan 0.000 0.522 20 R N 5.030 125.276 120.500 -0.424 0.000 2.855 20 R HA 0.538 4.881 4.340 0.004 0.000 0.266 20 R C -1.482 174.730 176.300 -0.148 0.000 1.034 20 R CA -1.114 54.829 56.100 -0.262 0.000 0.944 20 R CB 1.837 31.896 30.300 -0.401 0.000 1.219 20 R HN 0.307 nan 8.270 nan 0.000 0.474 21 Y N 0.580 121.105 120.300 0.375 0.000 2.446 21 Y HA 0.554 5.106 4.550 0.004 0.000 0.338 21 Y C 0.115 176.494 175.900 0.798 0.000 1.055 21 Y CA -0.778 57.637 58.100 0.526 0.000 1.101 21 Y CB 1.395 40.047 38.460 0.320 0.000 1.221 21 Y HN 0.484 nan 8.280 nan 0.000 0.460 22 F N 0.303 120.613 119.950 0.601 0.000 2.613 22 F HA 0.568 5.096 4.527 0.001 0.000 0.310 22 F C -1.871 174.147 175.800 0.363 0.000 1.085 22 F CA -1.949 56.311 58.000 0.433 0.000 0.945 22 F CB 0.844 39.857 39.000 0.021 0.000 1.298 22 F HN 0.402 nan 8.300 nan 0.000 0.455 23 Y N 3.342 123.760 120.300 0.196 0.000 2.359 23 Y HA 0.372 4.926 4.550 0.007 0.000 0.334 23 Y C -0.390 175.476 175.900 -0.056 0.000 1.058 23 Y CA -0.452 57.632 58.100 -0.027 0.000 1.244 23 Y CB 0.592 39.098 38.460 0.076 0.000 1.187 23 Y HN 0.783 nan 8.280 nan 0.000 0.510 24 N N 4.978 123.191 118.700 -0.813 0.000 2.546 24 N HA 0.242 4.984 4.740 0.004 0.000 0.238 24 N C 0.362 175.432 175.510 -0.734 0.000 0.984 24 N CA 0.416 53.159 53.050 -0.510 0.000 0.935 24 N CB 1.250 39.487 38.487 -0.417 0.000 1.122 24 N HN 0.903 nan 8.380 nan 0.000 0.510 25 A N 4.436 126.992 122.820 -0.439 0.000 1.940 25 A HA -0.165 4.157 4.320 0.004 0.000 0.219 25 A C 1.939 179.435 177.584 -0.147 0.000 1.176 25 A CA 1.378 53.279 52.037 -0.226 0.000 0.631 25 A CB -0.200 18.846 19.000 0.077 0.000 0.814 25 A HN 0.738 nan 8.150 nan 0.000 0.446 26 K N -0.549 119.786 120.400 -0.109 0.000 2.097 26 K HA -0.058 4.264 4.320 0.004 0.000 0.206 26 K C 1.993 178.542 176.600 -0.085 0.000 1.049 26 K CA 1.280 57.529 56.287 -0.063 0.000 0.933 26 K CB -0.226 32.255 32.500 -0.031 0.000 0.717 26 K HN 0.460 nan 8.250 nan 0.000 0.442 27 A N 0.045 122.775 122.820 -0.149 0.000 2.169 27 A HA 0.254 4.576 4.320 0.004 0.000 0.210 27 A C 1.381 178.876 177.584 -0.149 0.000 1.168 27 A CA 0.657 52.614 52.037 -0.133 0.000 0.813 27 A CB 0.075 18.992 19.000 -0.139 0.000 0.861 27 A HN 0.359 nan 8.150 nan 0.000 0.481 28 G N -0.880 107.773 108.800 -0.245 0.000 2.176 28 G HA2 -0.044 3.919 3.960 0.004 0.000 0.252 28 G HA3 -0.044 3.919 3.960 0.004 0.000 0.252 28 G C -0.152 174.707 174.900 -0.067 0.000 1.024 28 G CA 0.783 45.812 45.100 -0.118 0.000 0.755 28 G HN 1.617 nan 8.290 nan 0.000 0.507 29 L N -4.381 116.662 121.223 -0.299 0.000 2.720 29 L HA 0.843 5.185 4.340 0.004 0.000 0.261 29 L C 0.122 176.867 176.870 -0.210 0.000 1.046 29 L CA -1.870 52.910 54.840 -0.100 0.000 0.886 29 L CB 0.306 42.328 42.059 -0.060 0.000 1.493 29 L HN 0.131 nan 8.230 nan 0.000 0.407 30 c N 0.538 119.118 118.600 -0.032 0.000 2.463 30 c HA 0.757 5.329 4.570 0.004 0.000 0.380 30 c C 0.126 174.172 174.090 -0.072 0.000 1.264 30 c CA -0.078 56.221 56.329 -0.049 0.000 2.161 30 c CB 0.392 42.950 42.510 0.079 0.000 2.515 30 c HN 0.775 nan 8.230 nan 0.000 0.565 31 Q N 0.402 120.050 119.800 -0.253 0.000 2.484 31 Q HA 0.547 4.889 4.340 0.004 0.000 0.285 31 Q C -0.402 175.624 176.000 0.043 0.000 1.097 31 Q CA -0.517 55.198 55.803 -0.146 0.000 0.802 31 Q CB 2.130 30.691 28.738 -0.295 0.000 1.444 31 Q HN 0.811 nan 8.270 nan 0.000 0.429 32 T N -1.160 113.429 114.554 0.059 0.000 2.913 32 T HA 0.716 5.068 4.350 0.004 0.000 0.287 32 T C -0.441 174.477 174.700 0.363 0.000 1.008 32 T CA -0.453 61.641 62.100 -0.010 0.000 1.067 32 T CB 0.375 69.117 68.868 -0.210 0.000 0.996 32 T HN 0.490 nan 8.240 nan 0.000 0.513 33 F N -0.897 119.105 119.950 0.085 0.000 2.686 33 F HA 0.698 5.227 4.527 0.005 0.000 0.311 33 F C -1.809 174.011 175.800 0.033 0.000 1.128 33 F CA -1.777 56.273 58.000 0.083 0.000 0.946 33 F CB 0.754 39.785 39.000 0.051 0.000 1.336 33 F HN 0.444 nan 8.300 nan 0.000 0.457 34 V N 3.081 122.967 119.914 -0.047 0.000 2.406 34 V HA 0.222 4.344 4.120 0.004 0.000 0.272 34 V C -1.006 174.992 176.094 -0.159 0.000 1.043 34 V CA -0.461 61.740 62.300 -0.166 0.000 0.915 34 V CB 0.603 32.398 31.823 -0.047 0.000 0.988 34 V HN 0.742 nan 8.190 nan 0.000 0.466 35 Y N 3.666 123.693 120.300 -0.456 0.000 2.342 35 Y HA 0.601 5.152 4.550 0.003 0.000 0.334 35 Y C 1.189 177.000 175.900 -0.148 0.000 1.067 35 Y CA -0.929 57.005 58.100 -0.277 0.000 1.128 35 Y CB 1.877 40.123 38.460 -0.357 0.000 1.200 35 Y HN 0.609 nan 8.280 nan 0.000 0.464 36 G N 2.223 110.732 108.800 -0.486 0.000 2.534 36 G HA2 0.242 4.204 3.960 0.004 0.000 0.217 36 G HA3 0.242 4.204 3.960 0.004 0.000 0.217 36 G C 1.050 175.527 174.900 -0.706 0.000 1.128 36 G CA 0.497 45.296 45.100 -0.502 0.000 0.784 36 G HN 1.673 nan 8.290 nan 0.000 0.542 37 G N -1.891 106.017 108.800 -1.486 0.000 2.231 37 G HA2 -0.165 3.797 3.960 0.004 0.000 0.206 37 G HA3 -0.165 3.797 3.960 0.004 0.000 0.206 37 G C 0.371 174.969 174.900 -0.503 0.000 0.996 37 G CA 0.380 44.940 45.100 -0.899 0.000 0.645 37 G HN 1.568 nan 8.290 nan 0.000 0.498 38 c N -1.976 116.383 118.600 -0.402 0.000 3.173 38 c HA 0.840 5.412 4.570 0.004 0.000 0.310 38 c C 0.781 175.019 174.090 0.246 0.000 1.306 38 c CA -0.207 56.148 56.329 0.043 0.000 1.426 38 c CB 1.426 43.931 42.510 -0.008 0.000 1.800 38 c HN 1.119 nan 8.230 nan 0.000 0.470 39 R N 0.030 120.680 120.500 0.251 0.000 3.422 39 R HA -0.110 4.233 4.340 0.004 0.000 0.267 39 R C 0.446 176.960 176.300 0.357 0.000 1.074 39 R CA 0.843 57.094 56.100 0.253 0.000 0.718 39 R CB -1.982 28.467 30.300 0.249 0.000 1.157 39 R HN 1.445 nan 8.270 nan 0.000 0.440 40 A N 1.272 124.278 122.820 0.309 0.000 2.498 40 A HA 0.213 4.535 4.320 0.004 0.000 0.239 40 A C 0.719 178.309 177.584 0.010 0.000 1.068 40 A CA 0.328 52.425 52.037 0.101 0.000 0.766 40 A CB 0.419 19.220 19.000 -0.332 0.000 1.003 40 A HN 0.306 nan 8.150 nan 0.000 0.497 41 K N 0.547 120.946 120.400 -0.003 0.000 2.179 41 K HA 0.290 4.613 4.320 0.004 0.000 0.238 41 K C 1.010 177.460 176.600 -0.251 0.000 1.033 41 K CA -0.681 55.524 56.287 -0.136 0.000 0.926 41 K CB 0.655 33.074 32.500 -0.135 0.000 1.151 41 K HN 0.671 nan 8.250 nan 0.000 0.492 42 R N 0.499 120.771 120.500 -0.380 0.000 2.189 42 R HA -0.065 4.278 4.340 0.004 0.000 0.218 42 R C 0.652 176.563 176.300 -0.649 0.000 1.074 42 R CA 0.577 56.244 56.100 -0.721 0.000 0.991 42 R CB -0.167 29.306 30.300 -1.379 0.000 0.883 42 R HN 0.358 nan 8.270 nan 0.000 0.457 43 N N 1.878 120.475 118.700 -0.171 0.000 3.245 43 N HA -0.034 4.709 4.740 0.004 0.000 0.296 43 N C -1.394 174.133 175.510 0.028 0.000 1.254 43 N CA 0.026 53.169 53.050 0.155 0.000 1.190 43 N CB -0.213 38.499 38.487 0.375 0.000 1.460 43 N HN 0.058 nan 8.380 nan 0.000 0.538 44 N N 2.287 120.772 118.700 -0.358 0.000 2.599 44 N HA 0.178 4.920 4.740 0.004 0.000 0.283 44 N C -1.878 173.404 175.510 -0.380 0.000 1.160 44 N CA -0.223 52.783 53.050 -0.072 0.000 0.869 44 N CB 0.190 38.601 38.487 -0.127 0.000 1.448 44 N HN -0.033 nan 8.380 nan 0.000 0.535 45 F N 1.412 121.520 119.950 0.264 0.000 2.561 45 F HA 0.504 5.032 4.527 0.003 0.000 0.321 45 F C 1.684 177.625 175.800 0.235 0.000 1.065 45 F CA -0.800 57.318 58.000 0.196 0.000 0.934 45 F CB 1.973 41.086 39.000 0.189 0.000 1.215 45 F HN 0.211 nan 8.300 nan 0.000 0.471 46 K N 0.201 120.800 120.400 0.332 0.000 2.418 46 K HA 0.096 4.418 4.320 0.004 0.000 0.195 46 K C -0.022 176.741 176.600 0.271 0.000 1.035 46 K CA 0.530 56.975 56.287 0.262 0.000 1.003 46 K CB 0.166 32.758 32.500 0.153 0.000 0.793 46 K HN 0.627 nan 8.250 nan 0.000 0.494 47 S N -1.974 113.815 115.700 0.149 0.000 2.556 47 S HA 0.527 5.000 4.470 0.004 0.000 0.271 47 S C 0.500 174.743 174.600 -0.594 0.000 1.135 47 S CA -0.607 57.458 58.200 -0.227 0.000 0.858 47 S CB 1.909 65.041 63.200 -0.113 0.000 1.114 47 S HN -0.015 nan 8.310 nan 0.000 0.468 48 A N 1.070 123.224 122.820 -1.109 0.000 1.933 48 A HA -0.054 4.269 4.320 0.004 0.000 0.218 48 A C 1.938 179.293 177.584 -0.381 0.000 1.175 48 A CA 1.820 53.374 52.037 -0.806 0.000 0.628 48 A CB -1.041 17.593 19.000 -0.610 0.000 0.814 48 A HN 0.978 nan 8.150 nan 0.000 0.444 49 E N -0.228 119.798 120.200 -0.290 0.000 2.051 49 E HA -0.240 4.113 4.350 0.004 0.000 0.192 49 E C 1.365 177.842 176.600 -0.204 0.000 0.991 49 E CA 1.390 57.675 56.400 -0.192 0.000 0.799 49 E CB -0.127 29.496 29.700 -0.129 0.000 0.748 49 E HN 0.532 nan 8.360 nan 0.000 0.449 50 D N 0.099 120.389 120.400 -0.183 0.000 2.104 50 D HA -0.187 4.456 4.640 0.004 0.000 0.194 50 D C 2.005 177.986 176.300 -0.530 0.000 0.994 50 D CA 1.120 55.023 54.000 -0.161 0.000 0.830 50 D CB -0.738 40.101 40.800 0.066 0.000 0.959 50 D HN 0.246 nan 8.370 nan 0.000 0.452 51 c N 0.230 118.350 118.600 -0.800 0.000 2.432 51 c HA -0.070 4.502 4.570 0.004 0.000 0.277 51 c C 2.753 176.450 174.090 -0.656 0.000 1.249 51 c CA 0.423 55.948 56.329 -1.340 0.000 1.725 51 c CB -1.231 40.927 42.510 -0.587 0.000 2.028 51 c HN 0.297 nan 8.230 nan 0.000 0.477 52 L N 0.220 121.227 121.223 -0.361 0.000 2.083 52 L HA -0.095 4.248 4.340 0.004 0.000 0.209 52 L C 2.991 179.720 176.870 -0.236 0.000 1.083 52 L CA 1.567 56.270 54.840 -0.228 0.000 0.752 52 L CB -0.639 41.335 42.059 -0.142 0.000 0.899 52 L HN 0.345 nan 8.230 nan 0.000 0.433 53 R N -1.021 119.344 120.500 -0.226 0.000 2.148 53 R HA -0.075 4.267 4.340 0.004 0.000 0.227 53 R C 2.059 178.267 176.300 -0.154 0.000 1.103 53 R CA 1.566 57.571 56.100 -0.158 0.000 0.983 53 R CB -0.238 29.995 30.300 -0.112 0.000 0.874 53 R HN 0.331 nan 8.270 nan 0.000 0.451 54 T N -1.202 113.225 114.554 -0.212 0.000 3.010 54 T HA 0.007 4.360 4.350 0.004 0.000 0.252 54 T C 1.581 176.173 174.700 -0.179 0.000 1.047 54 T CA 0.561 62.604 62.100 -0.096 0.000 1.140 54 T CB 0.241 69.181 68.868 0.121 0.000 0.885 54 T HN 0.281 nan 8.240 nan 0.000 0.464 55 c N 1.493 119.889 118.600 -0.340 0.000 3.392 55 c HA 0.479 5.051 4.570 0.004 0.000 0.301 55 c C 1.693 175.228 174.090 -0.926 0.000 1.354 55 c CA -1.424 54.569 56.329 -0.560 0.000 1.732 55 c CB -0.816 41.415 42.510 -0.464 0.000 2.269 55 c HN 0.590 nan 8.230 nan 0.000 0.673 56 G N 0.264 108.718 108.800 -0.576 0.000 2.178 56 G HA2 0.363 4.325 3.960 0.004 0.000 0.244 56 G HA3 0.363 4.325 3.960 0.004 0.000 0.244 56 G C 1.139 175.849 174.900 -0.315 0.000 1.213 56 G CA 1.042 45.901 45.100 -0.400 0.000 0.912 56 G HN 1.163 nan 8.290 nan 0.000 0.474 57 G N 1.051 109.749 108.800 -0.171 0.000 2.195 57 G HA2 0.116 4.078 3.960 0.004 0.000 0.246 57 G HA3 0.116 4.078 3.960 0.004 0.000 0.246 57 G C 0.937 175.807 174.900 -0.049 0.000 0.984 57 G CA 0.798 45.867 45.100 -0.051 0.000 0.633 57 G HN 1.956 nan 8.290 nan 0.000 0.525 58 A N 0.000 122.696 122.820 -0.207 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 58 A CB 0.000 18.872 19.000 -0.213 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486