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_D 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 0.000 176.159 176.300 -0.234 0.000 0.893 1 R CA 0.000 55.985 56.100 -0.191 0.000 0.921 1 R CB 0.000 30.154 30.300 -0.243 0.000 0.687 2 P HA 0.150 nan 4.420 nan 0.000 0.266 2 P C 0.201 177.219 177.300 -0.470 0.000 1.195 2 P CA -0.174 62.633 63.100 -0.487 0.000 0.768 2 P CB 0.599 31.709 31.700 -0.982 0.000 0.838 3 D N 0.949 121.205 120.400 -0.240 0.000 2.218 3 D HA -0.115 4.528 4.640 0.005 0.000 0.204 3 D C 1.533 177.806 176.300 -0.046 0.000 0.976 3 D CA 0.966 54.902 54.000 -0.106 0.000 0.853 3 D CB -0.384 40.405 40.800 -0.019 0.000 0.939 3 D HN 0.497 nan 8.370 nan 0.000 0.481 4 F N 0.026 120.000 119.950 0.041 0.000 2.408 4 F HA -0.087 4.442 4.527 0.004 0.000 0.300 4 F C 1.946 177.807 175.800 0.102 0.000 1.090 4 F CA -0.165 57.862 58.000 0.046 0.000 1.427 4 F CB -1.455 37.559 39.000 0.023 0.000 1.070 4 F HN -0.072 nan 8.300 nan 0.000 0.549 5 c N 1.214 119.781 118.600 -0.055 0.000 2.432 5 c HA 0.026 4.599 4.570 0.005 0.000 0.282 5 c C 2.582 176.841 174.090 0.283 0.000 1.388 5 c CA 0.499 56.919 56.329 0.152 0.000 1.777 5 c CB -1.507 40.929 42.510 -0.124 0.000 1.882 5 c HN 0.588 nan 8.230 nan 0.000 0.520 6 L N 0.098 121.422 121.223 0.169 0.000 2.592 6 L HA 0.127 4.470 4.340 0.005 0.000 0.227 6 L C 0.653 177.605 176.870 0.137 0.000 1.127 6 L CA 0.437 55.371 54.840 0.157 0.000 0.884 6 L CB -0.384 41.728 42.059 0.090 0.000 1.065 6 L HN 0.295 nan 8.230 nan 0.000 0.457 7 E N 2.056 122.349 120.200 0.154 0.000 2.331 7 E HA 0.249 4.602 4.350 0.005 0.000 0.272 7 E C -2.092 174.547 176.600 0.065 0.000 1.036 7 E CA -2.020 54.437 56.400 0.095 0.000 0.864 7 E CB 0.618 30.370 29.700 0.087 0.000 1.035 7 E HN -0.038 nan 8.360 nan 0.000 0.408 8 P HA 0.126 nan 4.420 nan 0.000 0.272 8 P C -2.402 174.722 177.300 -0.293 0.000 1.230 8 P CA -1.157 61.863 63.100 -0.132 0.000 0.788 8 P CB -0.428 31.210 31.700 -0.103 0.000 0.949 9 P HA 0.013 nan 4.420 nan 0.000 0.268 9 P C -1.197 175.816 177.300 -0.479 0.000 1.205 9 P CA 0.394 62.858 63.100 -1.060 0.000 0.771 9 P CB 0.187 30.649 31.700 -2.064 0.000 0.858 10 Y N 1.655 121.708 120.300 -0.411 0.000 2.338 10 Y HA 0.245 4.797 4.550 0.004 0.000 0.328 10 Y C 1.235 177.278 175.900 0.239 0.000 0.965 10 Y CA -0.113 57.950 58.100 -0.061 0.000 1.208 10 Y CB 1.212 39.653 38.460 -0.033 0.000 1.132 10 Y HN 0.268 nan 8.280 nan 0.000 0.469 11 T N 3.824 118.285 114.554 -0.154 0.000 2.812 11 T HA 0.276 4.629 4.350 0.005 0.000 0.264 11 T C 0.726 175.243 174.700 -0.305 0.000 1.042 11 T CA 1.403 63.489 62.100 -0.024 0.000 1.140 11 T CB -0.711 68.131 68.868 -0.044 0.000 0.870 11 T HN 1.167 nan 8.240 nan 0.000 0.445 12 G N 1.388 109.645 108.800 -0.905 0.000 2.710 12 G HA2 -0.113 3.850 3.960 0.005 0.000 0.668 12 G HA3 -0.113 3.850 3.960 0.005 0.000 0.668 12 G C -2.048 172.628 174.900 -0.373 0.000 1.320 12 G CA -0.270 44.412 45.100 -0.698 0.000 0.860 12 G HN 0.157 nan 8.290 nan 0.000 0.538 13 P HA 0.167 nan 4.420 nan 0.000 0.235 13 P C 1.038 178.007 177.300 -0.552 0.000 1.177 13 P CA 0.706 63.614 63.100 -0.320 0.000 0.785 13 P CB 0.112 31.691 31.700 -0.202 0.000 0.885 14 c N 0.016 118.349 118.600 -0.445 0.000 2.656 14 c HA 0.195 4.768 4.570 0.005 0.000 0.391 14 c C 1.427 175.248 174.090 -0.448 0.000 1.300 14 c CA -0.170 55.870 56.329 -0.482 0.000 2.302 14 c CB -1.148 41.171 42.510 -0.317 0.000 2.655 14 c HN 0.182 nan 8.230 nan 0.000 0.656 15 F N 1.088 120.964 119.950 -0.123 0.000 2.798 15 F HA 0.334 4.863 4.527 0.004 0.000 0.291 15 F C 1.224 176.955 175.800 -0.116 0.000 1.174 15 F CA -0.435 57.500 58.000 -0.109 0.000 1.392 15 F CB -0.353 38.601 39.000 -0.076 0.000 0.966 15 F HN 0.683 nan 8.300 nan 0.000 0.509 16 A N 1.008 123.817 122.820 -0.019 0.000 2.246 16 A HA 0.622 4.945 4.320 0.005 0.000 0.291 16 A C 0.319 177.861 177.584 -0.070 0.000 1.103 16 A CA -0.612 51.390 52.037 -0.058 0.000 0.844 16 A CB 0.652 19.575 19.000 -0.128 0.000 1.136 16 A HN 0.421 nan 8.150 nan 0.000 0.500 17 R N 0.784 121.246 120.500 -0.064 0.000 2.629 17 R HA 0.458 4.801 4.340 0.005 0.000 0.277 17 R C -1.704 174.555 176.300 -0.068 0.000 1.637 17 R CA -0.113 55.951 56.100 -0.060 0.000 1.663 17 R CB -0.090 30.188 30.300 -0.036 0.000 1.228 17 R HN 0.668 nan 8.270 nan 0.000 0.632 18 I N 4.118 124.634 120.570 -0.091 0.000 2.336 18 I HA 0.295 4.469 4.170 0.005 0.000 0.292 18 I C 0.423 176.474 176.117 -0.111 0.000 0.991 18 I CA -0.812 60.451 61.300 -0.062 0.000 1.227 18 I CB 1.863 39.857 38.000 -0.010 0.000 1.366 18 I HN 0.324 nan 8.210 nan 0.000 0.466 19 I N 6.977 127.482 120.570 -0.109 0.000 2.452 19 I HA 0.220 4.393 4.170 0.005 0.000 0.287 19 I C 0.331 176.311 176.117 -0.227 0.000 1.079 19 I CA -0.026 61.158 61.300 -0.193 0.000 1.387 19 I CB 0.001 37.917 38.000 -0.141 0.000 1.404 19 I HN 0.503 nan 8.210 nan 0.000 0.522 20 R N 5.031 125.274 120.500 -0.428 0.000 2.855 20 R HA 0.552 4.895 4.340 0.005 0.000 0.266 20 R C -1.463 174.739 176.300 -0.163 0.000 1.034 20 R CA -1.126 54.812 56.100 -0.270 0.000 0.944 20 R CB 1.824 31.893 30.300 -0.384 0.000 1.219 20 R HN 0.311 nan 8.270 nan 0.000 0.474 21 Y N 0.550 121.076 120.300 0.376 0.000 2.446 21 Y HA 0.538 5.091 4.550 0.006 0.000 0.338 21 Y C 0.094 176.469 175.900 0.792 0.000 1.055 21 Y CA -0.803 57.611 58.100 0.524 0.000 1.101 21 Y CB 1.406 40.054 38.460 0.313 0.000 1.221 21 Y HN 0.477 nan 8.280 nan 0.000 0.460 22 F N 0.301 120.615 119.950 0.606 0.000 2.599 22 F HA 0.582 5.111 4.527 0.003 0.000 0.311 22 F C -1.805 174.211 175.800 0.361 0.000 1.076 22 F CA -2.003 56.260 58.000 0.437 0.000 0.937 22 F CB 0.847 39.862 39.000 0.025 0.000 1.282 22 F HN 0.404 nan 8.300 nan 0.000 0.460 23 Y N 3.184 123.597 120.300 0.188 0.000 2.316 23 Y HA 0.385 4.940 4.550 0.009 0.000 0.331 23 Y C -0.459 175.412 175.900 -0.050 0.000 1.083 23 Y CA -0.499 57.582 58.100 -0.031 0.000 1.206 23 Y CB 0.613 39.117 38.460 0.074 0.000 1.195 23 Y HN 0.781 nan 8.280 nan 0.000 0.497 24 N N 4.939 123.119 118.700 -0.866 0.000 2.609 24 N HA 0.255 4.998 4.740 0.005 0.000 0.234 24 N C 0.340 175.387 175.510 -0.771 0.000 1.001 24 N CA 0.375 53.102 53.050 -0.539 0.000 0.926 24 N CB 1.212 39.449 38.487 -0.417 0.000 1.130 24 N HN 0.888 nan 8.380 nan 0.000 0.510 25 A N 4.230 126.752 122.820 -0.497 0.000 1.978 25 A HA -0.166 4.157 4.320 0.005 0.000 0.220 25 A C 1.879 179.378 177.584 -0.142 0.000 1.170 25 A CA 1.382 53.273 52.037 -0.244 0.000 0.636 25 A CB -0.184 18.862 19.000 0.077 0.000 0.810 25 A HN 0.739 nan 8.150 nan 0.000 0.448 26 K N -0.490 119.843 120.400 -0.112 0.000 2.147 26 K HA -0.001 4.322 4.320 0.005 0.000 0.205 26 K C 1.954 178.507 176.600 -0.079 0.000 1.049 26 K CA 1.213 57.464 56.287 -0.060 0.000 0.936 26 K CB -0.202 32.282 32.500 -0.028 0.000 0.722 26 K HN 0.443 nan 8.250 nan 0.000 0.446 27 A N 0.082 122.818 122.820 -0.140 0.000 2.169 27 A HA 0.284 4.607 4.320 0.005 0.000 0.210 27 A C 1.490 178.997 177.584 -0.129 0.000 1.168 27 A CA 0.644 52.609 52.037 -0.120 0.000 0.813 27 A CB 0.088 19.012 19.000 -0.126 0.000 0.861 27 A HN 0.350 nan 8.150 nan 0.000 0.481 28 G N -1.122 107.551 108.800 -0.213 0.000 2.143 28 G HA2 -0.094 3.870 3.960 0.005 0.000 0.248 28 G HA3 -0.094 3.870 3.960 0.005 0.000 0.248 28 G C -0.097 174.782 174.900 -0.035 0.000 0.991 28 G CA 0.763 45.813 45.100 -0.083 0.000 0.689 28 G HN 1.505 nan 8.290 nan 0.000 0.522 29 L N -3.559 117.527 121.223 -0.228 0.000 2.403 29 L HA 0.898 5.241 4.340 0.005 0.000 0.253 29 L C 0.215 176.964 176.870 -0.202 0.000 1.045 29 L CA -2.048 52.738 54.840 -0.090 0.000 0.845 29 L CB 0.423 42.447 42.059 -0.059 0.000 1.447 29 L HN 0.105 nan 8.230 nan 0.000 0.411 30 c N 0.506 119.077 118.600 -0.048 0.000 2.463 30 c HA 0.733 5.306 4.570 0.005 0.000 0.380 30 c C 0.181 174.218 174.090 -0.089 0.000 1.264 30 c CA -0.118 56.169 56.329 -0.071 0.000 2.161 30 c CB 0.420 42.965 42.510 0.059 0.000 2.515 30 c HN 0.788 nan 8.230 nan 0.000 0.565 31 Q N 0.471 120.095 119.800 -0.293 0.000 2.458 31 Q HA 0.559 4.903 4.340 0.005 0.000 0.282 31 Q C -0.327 175.716 176.000 0.072 0.000 1.106 31 Q CA -0.512 55.198 55.803 -0.154 0.000 0.814 31 Q CB 2.040 30.592 28.738 -0.311 0.000 1.425 31 Q HN 0.812 nan 8.270 nan 0.000 0.437 32 T N -1.202 113.412 114.554 0.099 0.000 2.899 32 T HA 0.719 5.072 4.350 0.005 0.000 0.284 32 T C -0.446 174.487 174.700 0.388 0.000 1.004 32 T CA -0.476 61.633 62.100 0.016 0.000 1.043 32 T CB 0.404 69.153 68.868 -0.197 0.000 1.013 32 T HN 0.497 nan 8.240 nan 0.000 0.518 33 F N -1.046 118.962 119.950 0.096 0.000 2.711 33 F HA 0.705 5.236 4.527 0.006 0.000 0.313 33 F C -1.840 173.984 175.800 0.041 0.000 1.141 33 F CA -1.785 56.269 58.000 0.090 0.000 0.941 33 F CB 0.717 39.745 39.000 0.048 0.000 1.349 33 F HN 0.448 nan 8.300 nan 0.000 0.464 34 V N 2.872 122.766 119.914 -0.034 0.000 2.383 34 V HA 0.245 4.368 4.120 0.005 0.000 0.275 34 V C -1.045 174.956 176.094 -0.155 0.000 1.036 34 V CA -0.497 61.709 62.300 -0.157 0.000 0.889 34 V CB 0.680 32.486 31.823 -0.027 0.000 0.985 34 V HN 0.746 nan 8.190 nan 0.000 0.459 35 Y N 3.549 123.580 120.300 -0.448 0.000 2.342 35 Y HA 0.606 5.159 4.550 0.004 0.000 0.334 35 Y C 1.182 177.000 175.900 -0.137 0.000 1.067 35 Y CA -0.930 57.006 58.100 -0.274 0.000 1.128 35 Y CB 1.897 40.143 38.460 -0.357 0.000 1.200 35 Y HN 0.615 nan 8.280 nan 0.000 0.464 36 G N 2.190 110.685 108.800 -0.507 0.000 2.598 36 G HA2 0.249 4.212 3.960 0.005 0.000 0.215 36 G HA3 0.249 4.212 3.960 0.005 0.000 0.215 36 G C 1.053 175.528 174.900 -0.707 0.000 1.131 36 G CA 0.473 45.273 45.100 -0.500 0.000 0.785 36 G HN 1.670 nan 8.290 nan 0.000 0.539 37 G N -1.856 106.058 108.800 -1.476 0.000 2.218 37 G HA2 -0.173 3.790 3.960 0.005 0.000 0.216 37 G HA3 -0.173 3.790 3.960 0.005 0.000 0.216 37 G C 0.378 174.970 174.900 -0.514 0.000 0.994 37 G CA 0.400 44.964 45.100 -0.892 0.000 0.637 37 G HN 1.571 nan 8.290 nan 0.000 0.505 38 c N -2.020 116.313 118.600 -0.445 0.000 3.173 38 c HA 0.842 5.416 4.570 0.005 0.000 0.310 38 c C 0.797 175.003 174.090 0.193 0.000 1.306 38 c CA -0.198 56.127 56.329 -0.008 0.000 1.426 38 c CB 1.462 43.933 42.510 -0.065 0.000 1.800 38 c HN 1.115 nan 8.230 nan 0.000 0.470 39 R N 0.022 120.652 120.500 0.217 0.000 3.422 39 R HA -0.117 4.227 4.340 0.005 0.000 0.267 39 R C 0.433 176.942 176.300 0.349 0.000 1.074 39 R CA 0.860 57.098 56.100 0.230 0.000 0.718 39 R CB -1.989 28.443 30.300 0.219 0.000 1.157 39 R HN 1.431 nan 8.270 nan 0.000 0.440 40 A N 1.300 124.306 122.820 0.311 0.000 2.498 40 A HA 0.233 4.556 4.320 0.005 0.000 0.239 40 A C 0.726 178.306 177.584 -0.006 0.000 1.068 40 A CA 0.279 52.385 52.037 0.116 0.000 0.766 40 A CB 0.436 19.237 19.000 -0.332 0.000 1.003 40 A HN 0.282 nan 8.150 nan 0.000 0.497 41 K N 0.711 121.097 120.400 -0.022 0.000 2.209 41 K HA 0.290 4.614 4.320 0.005 0.000 0.238 41 K C 0.982 177.417 176.600 -0.274 0.000 1.028 41 K CA -0.734 55.456 56.287 -0.161 0.000 0.935 41 K CB 0.719 33.119 32.500 -0.167 0.000 1.162 41 K HN 0.675 nan 8.250 nan 0.000 0.485 42 R N 0.558 120.813 120.500 -0.409 0.000 2.148 42 R HA -0.081 4.263 4.340 0.005 0.000 0.227 42 R C 0.753 176.623 176.300 -0.717 0.000 1.103 42 R CA 0.698 56.329 56.100 -0.781 0.000 0.983 42 R CB -0.187 29.239 30.300 -1.457 0.000 0.874 42 R HN 0.374 nan 8.270 nan 0.000 0.451 43 N N 1.839 120.417 118.700 -0.204 0.000 3.303 43 N HA -0.038 4.705 4.740 0.005 0.000 0.304 43 N C -1.380 174.157 175.510 0.045 0.000 1.302 43 N CA 0.062 53.212 53.050 0.165 0.000 1.213 43 N CB -0.271 38.447 38.487 0.386 0.000 1.481 43 N HN 0.068 nan 8.380 nan 0.000 0.546 44 N N 1.993 120.470 118.700 -0.372 0.000 2.572 44 N HA 0.195 4.939 4.740 0.005 0.000 0.287 44 N C -1.874 173.373 175.510 -0.438 0.000 1.136 44 N CA -0.227 52.766 53.050 -0.094 0.000 0.900 44 N CB 0.255 38.650 38.487 -0.153 0.000 1.484 44 N HN -0.050 nan 8.380 nan 0.000 0.526 45 F N 1.411 121.510 119.950 0.248 0.000 2.561 45 F HA 0.497 5.027 4.527 0.004 0.000 0.321 45 F C 1.644 177.583 175.800 0.232 0.000 1.065 45 F CA -0.791 57.323 58.000 0.190 0.000 0.934 45 F CB 2.030 41.146 39.000 0.192 0.000 1.215 45 F HN 0.233 nan 8.300 nan 0.000 0.471 46 K N 0.176 120.774 120.400 0.331 0.000 2.418 46 K HA 0.102 4.425 4.320 0.005 0.000 0.195 46 K C 0.008 176.784 176.600 0.294 0.000 1.035 46 K CA 0.540 56.986 56.287 0.264 0.000 1.003 46 K CB 0.191 32.783 32.500 0.153 0.000 0.793 46 K HN 0.617 nan 8.250 nan 0.000 0.494 47 S N -1.864 113.945 115.700 0.182 0.000 2.564 47 S HA 0.542 5.015 4.470 0.005 0.000 0.274 47 S C 0.506 174.762 174.600 -0.573 0.000 1.124 47 S CA -0.623 57.470 58.200 -0.178 0.000 0.869 47 S CB 1.926 65.069 63.200 -0.094 0.000 1.105 47 S HN -0.013 nan 8.310 nan 0.000 0.472 48 A N 0.970 123.116 122.820 -1.123 0.000 1.933 48 A HA -0.039 4.284 4.320 0.005 0.000 0.218 48 A C 1.938 179.284 177.584 -0.396 0.000 1.175 48 A CA 1.757 53.278 52.037 -0.860 0.000 0.628 48 A CB -1.027 17.566 19.000 -0.677 0.000 0.814 48 A HN 0.983 nan 8.150 nan 0.000 0.444 49 E N -0.160 119.862 120.200 -0.296 0.000 2.051 49 E HA -0.242 4.111 4.350 0.005 0.000 0.192 49 E C 1.294 177.775 176.600 -0.199 0.000 0.991 49 E CA 1.411 57.696 56.400 -0.193 0.000 0.799 49 E CB -0.128 29.495 29.700 -0.128 0.000 0.748 49 E HN 0.524 nan 8.360 nan 0.000 0.449 50 D N 0.131 120.425 120.400 -0.176 0.000 2.123 50 D HA -0.176 4.467 4.640 0.005 0.000 0.196 50 D C 2.001 177.997 176.300 -0.507 0.000 0.992 50 D CA 1.046 54.958 54.000 -0.148 0.000 0.833 50 D CB -0.729 40.119 40.800 0.080 0.000 0.954 50 D HN 0.249 nan 8.370 nan 0.000 0.455 51 c N 0.270 118.408 118.600 -0.770 0.000 2.432 51 c HA -0.057 4.517 4.570 0.005 0.000 0.277 51 c C 2.758 176.451 174.090 -0.662 0.000 1.249 51 c CA 0.384 55.909 56.329 -1.339 0.000 1.725 51 c CB -1.219 40.934 42.510 -0.594 0.000 2.028 51 c HN 0.288 nan 8.230 nan 0.000 0.477 52 L N 0.198 121.202 121.223 -0.365 0.000 2.093 52 L HA -0.077 4.267 4.340 0.005 0.000 0.208 52 L C 2.966 179.696 176.870 -0.233 0.000 1.085 52 L CA 1.481 56.182 54.840 -0.231 0.000 0.755 52 L CB -0.631 41.340 42.059 -0.147 0.000 0.904 52 L HN 0.332 nan 8.230 nan 0.000 0.435 53 R N -1.008 119.359 120.500 -0.222 0.000 2.148 53 R HA -0.071 4.273 4.340 0.005 0.000 0.223 53 R C 2.025 178.236 176.300 -0.147 0.000 1.088 53 R CA 1.511 57.519 56.100 -0.153 0.000 0.985 53 R CB -0.212 30.024 30.300 -0.107 0.000 0.880 53 R HN 0.322 nan 8.270 nan 0.000 0.451 54 T N -1.298 113.133 114.554 -0.206 0.000 3.033 54 T HA 0.013 4.367 4.350 0.005 0.000 0.248 54 T C 1.538 176.136 174.700 -0.170 0.000 1.040 54 T CA 0.539 62.585 62.100 -0.090 0.000 1.133 54 T CB 0.273 69.210 68.868 0.116 0.000 0.895 54 T HN 0.279 nan 8.240 nan 0.000 0.465 55 c N 1.435 119.836 118.600 -0.332 0.000 3.392 55 c HA 0.483 5.056 4.570 0.005 0.000 0.301 55 c C 1.677 175.220 174.090 -0.911 0.000 1.354 55 c CA -1.414 54.582 56.329 -0.555 0.000 1.732 55 c CB -0.763 41.465 42.510 -0.471 0.000 2.269 55 c HN 0.590 nan 8.230 nan 0.000 0.673 56 G N 0.294 108.756 108.800 -0.562 0.000 2.178 56 G HA2 0.356 4.320 3.960 0.005 0.000 0.244 56 G HA3 0.356 4.320 3.960 0.005 0.000 0.244 56 G C 1.149 175.856 174.900 -0.322 0.000 1.213 56 G CA 1.054 45.920 45.100 -0.391 0.000 0.912 56 G HN 1.207 nan 8.290 nan 0.000 0.474 57 G N 0.934 109.626 108.800 -0.180 0.000 2.176 57 G HA2 0.114 4.077 3.960 0.005 0.000 0.253 57 G HA3 0.114 4.077 3.960 0.005 0.000 0.253 57 G C 0.896 175.758 174.900 -0.063 0.000 0.979 57 G CA 0.842 45.905 45.100 -0.061 0.000 0.641 57 G HN 1.939 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.689 122.820 -0.218 0.000 2.254 58 A HA 0.000 4.323 4.320 0.005 0.000 0.244 58 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 58 A CB 0.000 18.865 19.000 -0.225 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486