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 1bth_1_P DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 0.000 176.152 176.300 -0.246 0.000 0.893 1 R CA 0.000 55.961 56.100 -0.232 0.000 0.921 1 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 2 P HA 0.036 nan 4.420 nan 0.000 0.267 2 P C 0.306 177.351 177.300 -0.426 0.000 1.200 2 P CA -0.100 62.744 63.100 -0.427 0.000 0.772 2 P CB 0.751 31.999 31.700 -0.753 0.000 0.855 3 D N 1.294 121.572 120.400 -0.204 0.000 2.190 3 D HA -0.179 4.460 4.640 -0.001 0.000 0.200 3 D C 1.336 177.621 176.300 -0.026 0.000 0.992 3 D CA 1.216 55.170 54.000 -0.076 0.000 0.854 3 D CB -0.232 40.575 40.800 0.011 0.000 0.936 3 D HN 0.483 nan 8.370 nan 0.000 0.462 4 F N -0.855 119.125 119.950 0.050 0.000 2.771 4 F HA 0.086 4.612 4.527 -0.001 0.000 0.299 4 F C 1.797 177.671 175.800 0.122 0.000 1.177 4 F CA -0.266 57.769 58.000 0.059 0.000 1.450 4 F CB -1.213 37.807 39.000 0.033 0.000 1.114 4 F HN -0.056 nan 8.300 nan 0.000 0.587 5 c N 0.323 118.859 118.600 -0.108 0.000 2.563 5 c HA 0.180 4.749 4.570 -0.001 0.000 0.268 5 c C 2.471 176.729 174.090 0.280 0.000 1.365 5 c CA -0.183 56.232 56.329 0.144 0.000 1.754 5 c CB -0.783 41.682 42.510 -0.075 0.000 1.932 5 c HN 0.503 nan 8.230 nan 0.000 0.536 6 L N 1.609 122.923 121.223 0.152 0.000 2.375 6 L HA 0.089 4.428 4.340 -0.001 0.000 0.215 6 L C 1.380 178.323 176.870 0.121 0.000 1.108 6 L CA 1.038 55.958 54.840 0.133 0.000 0.830 6 L CB -1.353 40.752 42.059 0.076 0.000 0.959 6 L HN 0.604 nan 8.230 nan 0.000 0.457 7 E N 1.310 121.591 120.200 0.134 0.000 2.373 7 E HA 0.200 4.549 4.350 -0.001 0.000 0.267 7 E C -2.343 174.312 176.600 0.091 0.000 1.032 7 E CA -1.850 54.609 56.400 0.098 0.000 0.889 7 E CB 0.124 29.881 29.700 0.095 0.000 0.984 7 E HN 0.041 nan 8.360 nan 0.000 0.425 8 P HA 0.123 nan 4.420 nan 0.000 0.272 8 P C -2.380 174.822 177.300 -0.165 0.000 1.230 8 P CA -1.215 61.859 63.100 -0.043 0.000 0.788 8 P CB -0.113 31.565 31.700 -0.037 0.000 0.949 9 P HA 0.005 nan 4.420 nan 0.000 0.267 9 P C -1.386 175.762 177.300 -0.252 0.000 1.205 9 P CA 0.361 62.981 63.100 -0.800 0.000 0.765 9 P CB 0.143 30.883 31.700 -1.599 0.000 0.828 10 Y N 2.351 122.538 120.300 -0.189 0.000 2.345 10 Y HA 0.217 4.766 4.550 -0.001 0.000 0.331 10 Y C 1.280 177.375 175.900 0.325 0.000 0.959 10 Y CA -0.073 58.065 58.100 0.062 0.000 1.204 10 Y CB 1.149 39.635 38.460 0.043 0.000 1.135 10 Y HN 0.272 nan 8.280 nan 0.000 0.477 11 T N 3.769 118.318 114.554 -0.009 0.000 2.777 11 T HA 0.252 4.601 4.350 -0.001 0.000 0.266 11 T C 0.782 175.323 174.700 -0.264 0.000 1.040 11 T CA 1.399 63.494 62.100 -0.008 0.000 1.141 11 T CB -0.730 68.083 68.868 -0.090 0.000 0.868 11 T HN 1.154 nan 8.240 nan 0.000 0.444 12 G N 1.304 109.610 108.800 -0.823 0.000 2.710 12 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.668 12 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.668 12 G C -2.026 172.681 174.900 -0.322 0.000 1.320 12 G CA -0.283 44.409 45.100 -0.679 0.000 0.860 12 G HN 0.162 nan 8.290 nan 0.000 0.538 13 P HA 0.131 nan 4.420 nan 0.000 0.224 13 P C 1.133 178.368 177.300 -0.108 0.000 1.157 13 P CA 0.921 63.961 63.100 -0.100 0.000 0.799 13 P CB 0.004 31.685 31.700 -0.033 0.000 0.809 14 c N 2.094 120.616 118.600 -0.129 0.000 2.676 14 c HA 0.129 4.699 4.570 -0.001 0.000 0.416 14 c C 1.745 175.737 174.090 -0.163 0.000 1.299 14 c CA -0.205 56.040 56.329 -0.140 0.000 2.048 14 c CB -0.088 42.327 42.510 -0.159 0.000 2.713 14 c HN 0.240 nan 8.230 nan 0.000 0.624 15 K N 1.275 121.597 120.400 -0.131 0.000 2.493 15 K HA 0.245 4.564 4.320 -0.001 0.000 0.207 15 K C 0.511 177.036 176.600 -0.125 0.000 1.033 15 K CA 0.112 56.327 56.287 -0.120 0.000 1.161 15 K CB -0.094 32.355 32.500 -0.086 0.000 0.873 15 K HN 0.720 nan 8.250 nan 0.000 0.491 16 A N 1.464 124.188 122.820 -0.161 0.000 2.287 16 A HA 0.368 4.687 4.320 -0.001 0.000 0.273 16 A C -0.100 177.388 177.584 -0.160 0.000 1.091 16 A CA -0.421 51.528 52.037 -0.146 0.000 0.817 16 A CB 0.497 19.401 19.000 -0.160 0.000 1.069 16 A HN 0.284 nan 8.150 nan 0.000 0.492 17 R N 1.146 121.571 120.500 -0.125 0.000 2.396 17 R HA 0.456 4.795 4.340 -0.001 0.000 0.292 17 R C -1.530 174.702 176.300 -0.112 0.000 1.240 17 R CA -0.101 55.927 56.100 -0.120 0.000 1.270 17 R CB 0.036 30.284 30.300 -0.087 0.000 1.108 17 R HN 0.675 nan 8.270 nan 0.000 0.573 18 I N 5.449 125.938 120.570 -0.136 0.000 2.337 18 I HA 0.221 4.390 4.170 -0.001 0.000 0.285 18 I C 0.240 176.278 176.117 -0.132 0.000 1.041 18 I CA -0.723 60.527 61.300 -0.082 0.000 1.199 18 I CB 1.109 39.109 38.000 -0.001 0.000 1.370 18 I HN 0.317 nan 8.210 nan 0.000 0.470 19 I N 6.850 127.342 120.570 -0.130 0.000 2.664 19 I HA 0.120 4.289 4.170 -0.001 0.000 0.284 19 I C 0.709 176.707 176.117 -0.198 0.000 1.154 19 I CA 0.726 61.914 61.300 -0.186 0.000 1.402 19 I CB -0.532 37.390 38.000 -0.130 0.000 1.395 19 I HN 0.597 nan 8.210 nan 0.000 0.545 20 R N 5.034 125.343 120.500 -0.319 0.000 2.905 20 R HA 0.526 4.865 4.340 -0.001 0.000 0.260 20 R C -1.459 174.883 176.300 0.069 0.000 1.086 20 R CA -0.938 55.085 56.100 -0.127 0.000 0.978 20 R CB 2.029 32.247 30.300 -0.137 0.000 1.215 20 R HN 0.262 nan 8.270 nan 0.000 0.480 21 Y N 0.258 120.865 120.300 0.511 0.000 2.377 21 Y HA 0.232 4.782 4.550 -0.001 0.000 0.339 21 Y C -0.679 175.663 175.900 0.736 0.000 1.011 21 Y CA -0.679 57.763 58.100 0.570 0.000 1.093 21 Y CB 0.989 39.662 38.460 0.356 0.000 1.201 21 Y HN -0.010 nan 8.280 nan 0.000 0.455 22 F N 1.958 122.213 119.950 0.508 0.000 2.593 22 F HA 0.400 4.926 4.527 -0.002 0.000 0.320 22 F C -0.968 175.022 175.800 0.317 0.000 1.060 22 F CA -2.297 55.897 58.000 0.324 0.000 0.940 22 F CB 0.955 39.847 39.000 -0.180 0.000 1.268 22 F HN -0.298 nan 8.300 nan 0.000 0.475 23 Y N 3.186 123.553 120.300 0.111 0.000 2.404 23 Y HA 0.350 4.899 4.550 -0.002 0.000 0.344 23 Y C -0.209 175.586 175.900 -0.176 0.000 0.995 23 Y CA -0.725 57.308 58.100 -0.111 0.000 1.201 23 Y CB 0.254 38.716 38.460 0.004 0.000 1.151 23 Y HN 0.757 nan 8.280 nan 0.000 0.517 24 N N 5.214 123.325 118.700 -0.981 0.000 2.521 24 N HA 0.196 4.935 4.740 -0.001 0.000 0.236 24 N C 0.578 175.564 175.510 -0.873 0.000 1.067 24 N CA 0.523 53.174 53.050 -0.666 0.000 0.939 24 N CB 0.926 39.108 38.487 -0.509 0.000 1.201 24 N HN 0.882 nan 8.380 nan 0.000 0.511 25 A N 4.145 126.547 122.820 -0.697 0.000 1.933 25 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 25 A C 2.071 179.539 177.584 -0.193 0.000 1.175 25 A CA 1.253 53.039 52.037 -0.418 0.000 0.628 25 A CB -0.259 18.745 19.000 0.007 0.000 0.814 25 A HN 0.679 nan 8.150 nan 0.000 0.444 26 K N -0.836 119.483 120.400 -0.135 0.000 2.147 26 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 26 K C 1.875 178.427 176.600 -0.079 0.000 1.049 26 K CA 1.127 57.373 56.287 -0.067 0.000 0.936 26 K CB -0.170 32.312 32.500 -0.031 0.000 0.722 26 K HN 0.462 nan 8.250 nan 0.000 0.446 27 A N -0.776 121.963 122.820 -0.135 0.000 2.169 27 A HA 0.237 4.557 4.320 -0.001 0.000 0.210 27 A C 1.330 178.840 177.584 -0.123 0.000 1.168 27 A CA 0.796 52.767 52.037 -0.111 0.000 0.813 27 A CB 0.209 19.142 19.000 -0.113 0.000 0.861 27 A HN 0.393 nan 8.150 nan 0.000 0.481 28 G N -0.896 107.779 108.800 -0.208 0.000 2.148 28 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.254 28 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.254 28 G C 0.074 174.946 174.900 -0.047 0.000 0.981 28 G CA 0.711 45.755 45.100 -0.093 0.000 0.670 28 G HN 1.424 nan 8.290 nan 0.000 0.528 29 L N -3.322 117.773 121.223 -0.214 0.000 2.327 29 L HA 0.909 5.249 4.340 -0.001 0.000 0.258 29 L C 0.315 177.045 176.870 -0.234 0.000 1.024 29 L CA -1.585 53.185 54.840 -0.117 0.000 0.825 29 L CB 1.338 43.349 42.059 -0.080 0.000 1.386 29 L HN 0.030 nan 8.230 nan 0.000 0.417 30 c N 0.799 119.334 118.600 -0.108 0.000 2.452 30 c HA 0.623 5.192 4.570 -0.001 0.000 0.379 30 c C 0.178 174.225 174.090 -0.071 0.000 1.275 30 c CA -0.021 56.233 56.329 -0.125 0.000 2.056 30 c CB 0.422 42.914 42.510 -0.030 0.000 2.506 30 c HN 0.800 nan 8.230 nan 0.000 0.560 31 Q N 0.508 120.171 119.800 -0.228 0.000 2.528 31 Q HA 0.560 4.899 4.340 -0.001 0.000 0.289 31 Q C -0.403 175.760 176.000 0.271 0.000 1.091 31 Q CA -0.528 55.276 55.803 0.000 0.000 0.797 31 Q CB 2.122 30.787 28.738 -0.122 0.000 1.466 31 Q HN 0.793 nan 8.270 nan 0.000 0.436 32 T N -1.006 113.684 114.554 0.228 0.000 2.909 32 T HA 0.715 5.064 4.350 -0.001 0.000 0.286 32 T C -0.510 174.447 174.700 0.429 0.000 1.002 32 T CA -0.521 61.638 62.100 0.097 0.000 1.074 32 T CB 0.388 69.136 68.868 -0.199 0.000 0.984 32 T HN 0.455 nan 8.240 nan 0.000 0.495 33 F N -0.707 119.297 119.950 0.089 0.000 2.662 33 F HA 0.736 5.262 4.527 -0.001 0.000 0.312 33 F C -1.641 174.163 175.800 0.006 0.000 1.113 33 F CA -2.071 55.942 58.000 0.022 0.000 0.951 33 F CB 0.697 39.632 39.000 -0.110 0.000 1.344 33 F HN 0.414 nan 8.300 nan 0.000 0.462 34 V N 3.243 123.039 119.914 -0.196 0.000 2.385 34 V HA 0.208 4.327 4.120 -0.001 0.000 0.269 34 V C -0.939 174.941 176.094 -0.356 0.000 1.043 34 V CA -0.457 61.671 62.300 -0.286 0.000 0.906 34 V CB 0.346 32.093 31.823 -0.126 0.000 0.995 34 V HN 0.755 nan 8.190 nan 0.000 0.467 35 Y N 3.713 123.637 120.300 -0.627 0.000 2.334 35 Y HA 0.617 5.167 4.550 -0.001 0.000 0.328 35 Y C 1.175 176.946 175.900 -0.216 0.000 1.130 35 Y CA -0.794 57.051 58.100 -0.426 0.000 1.163 35 Y CB 1.951 40.120 38.460 -0.485 0.000 1.207 35 Y HN 0.580 nan 8.280 nan 0.000 0.471 36 G N 1.790 110.228 108.800 -0.602 0.000 2.712 36 G HA2 0.299 4.258 3.960 -0.001 0.000 0.212 36 G HA3 0.299 4.258 3.960 -0.001 0.000 0.212 36 G C 0.994 175.502 174.900 -0.654 0.000 1.142 36 G CA 0.413 45.192 45.100 -0.535 0.000 0.789 36 G HN 1.637 nan 8.290 nan 0.000 0.535 37 G N -1.643 106.416 108.800 -1.235 0.000 2.278 37 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.210 37 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.210 37 G C 0.412 175.079 174.900 -0.388 0.000 1.000 37 G CA 0.380 45.068 45.100 -0.687 0.000 0.635 37 G HN 1.524 nan 8.290 nan 0.000 0.495 38 c N -1.799 116.612 118.600 -0.315 0.000 3.090 38 c HA 0.862 5.431 4.570 -0.001 0.000 0.305 38 c C 0.733 174.929 174.090 0.176 0.000 1.292 38 c CA -0.174 56.160 56.329 0.008 0.000 1.482 38 c CB 1.429 43.933 42.510 -0.009 0.000 1.897 38 c HN 1.123 nan 8.230 nan 0.000 0.469 39 R N 0.105 120.746 120.500 0.235 0.000 3.332 39 R HA -0.084 4.255 4.340 -0.001 0.000 0.263 39 R C 0.312 176.863 176.300 0.419 0.000 1.053 39 R CA 0.811 57.082 56.100 0.285 0.000 0.705 39 R CB -1.821 28.663 30.300 0.307 0.000 1.166 39 R HN 1.416 nan 8.270 nan 0.000 0.427 40 A N 1.362 124.401 122.820 0.365 0.000 2.477 40 A HA 0.255 4.575 4.320 -0.001 0.000 0.246 40 A C 0.564 178.161 177.584 0.021 0.000 1.078 40 A CA 0.231 52.383 52.037 0.192 0.000 0.770 40 A CB 0.413 19.330 19.000 -0.139 0.000 1.011 40 A HN 0.265 nan 8.150 nan 0.000 0.494 41 K N 2.094 122.487 120.400 -0.011 0.000 2.090 41 K HA 0.251 4.570 4.320 -0.001 0.000 0.249 41 K C 1.296 177.767 176.600 -0.215 0.000 0.995 41 K CA -0.858 55.348 56.287 -0.135 0.000 0.914 41 K CB 0.764 33.176 32.500 -0.147 0.000 1.057 41 K HN 0.030 nan 8.250 nan 0.000 0.462 42 R N 1.146 121.453 120.500 -0.320 0.000 2.127 42 R HA -0.085 4.254 4.340 -0.001 0.000 0.238 42 R C 0.908 176.843 176.300 -0.607 0.000 1.134 42 R CA 0.390 56.118 56.100 -0.620 0.000 0.975 42 R CB 0.102 29.715 30.300 -1.145 0.000 0.865 42 R HN 0.257 nan 8.270 nan 0.000 0.447 43 N N 2.199 120.800 118.700 -0.166 0.000 2.971 43 N HA -0.065 4.674 4.740 -0.001 0.000 0.294 43 N C -1.215 174.195 175.510 -0.166 0.000 1.210 43 N CA 0.289 53.386 53.050 0.078 0.000 1.157 43 N CB -0.564 38.125 38.487 0.337 0.000 1.450 43 N HN 0.023 nan 8.380 nan 0.000 0.527 44 N N 2.632 120.964 118.700 -0.614 0.000 2.664 44 N HA 0.131 4.870 4.740 -0.001 0.000 0.268 44 N C -1.647 173.570 175.510 -0.488 0.000 1.222 44 N CA -0.149 52.751 53.050 -0.251 0.000 0.805 44 N CB 0.451 38.782 38.487 -0.259 0.000 1.399 44 N HN -0.056 nan 8.380 nan 0.000 0.547 45 F N 1.368 121.482 119.950 0.274 0.000 2.492 45 F HA 0.482 5.008 4.527 -0.001 0.000 0.327 45 F C 1.895 177.851 175.800 0.260 0.000 1.079 45 F CA -0.738 57.396 58.000 0.224 0.000 0.967 45 F CB 1.968 41.102 39.000 0.224 0.000 1.169 45 F HN -0.261 nan 8.300 nan 0.000 0.472 46 K N 0.907 121.517 120.400 0.350 0.000 2.057 46 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 46 K C 0.398 177.211 176.600 0.354 0.000 1.049 46 K CA 0.743 57.191 56.287 0.269 0.000 0.931 46 K CB 0.340 32.947 32.500 0.179 0.000 0.714 46 K HN 0.388 nan 8.250 nan 0.000 0.440 47 S N -2.031 113.839 115.700 0.284 0.000 2.651 47 S HA 0.315 4.784 4.470 -0.001 0.000 0.279 47 S C 0.465 174.851 174.600 -0.357 0.000 1.148 47 S CA -0.905 57.318 58.200 0.038 0.000 0.837 47 S CB 1.227 64.423 63.200 -0.005 0.000 1.138 47 S HN -0.326 nan 8.310 nan 0.000 0.478 48 A N 0.830 123.071 122.820 -0.964 0.000 1.902 48 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 48 A C 1.838 179.205 177.584 -0.361 0.000 1.181 48 A CA 2.034 53.603 52.037 -0.781 0.000 0.623 48 A CB -1.268 17.310 19.000 -0.704 0.000 0.818 48 A HN 0.870 nan 8.150 nan 0.000 0.443 49 E N 0.821 120.866 120.200 -0.258 0.000 2.033 49 E HA -0.192 4.157 4.350 -0.001 0.000 0.199 49 E C 1.691 178.195 176.600 -0.159 0.000 1.011 49 E CA 1.647 57.949 56.400 -0.162 0.000 0.815 49 E CB -0.378 29.261 29.700 -0.102 0.000 0.755 49 E HN 0.600 nan 8.360 nan 0.000 0.451 50 D N -0.244 120.088 120.400 -0.112 0.000 2.149 50 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 50 D C 2.050 178.156 176.300 -0.322 0.000 0.990 50 D CA 1.107 55.066 54.000 -0.069 0.000 0.839 50 D CB -0.342 40.529 40.800 0.118 0.000 0.948 50 D HN 0.244 nan 8.370 nan 0.000 0.460 51 c N 0.730 119.039 118.600 -0.485 0.000 2.432 51 c HA -0.135 4.434 4.570 -0.001 0.000 0.277 51 c C 2.633 176.321 174.090 -0.670 0.000 1.249 51 c CA 0.524 56.231 56.329 -1.037 0.000 1.725 51 c CB -0.784 41.458 42.510 -0.446 0.000 2.028 51 c HN 0.233 nan 8.230 nan 0.000 0.477 52 M N 0.248 119.627 119.600 -0.368 0.000 2.200 52 M HA -0.018 4.461 4.480 -0.001 0.000 0.265 52 M C 2.282 178.431 176.300 -0.253 0.000 1.066 52 M CA 1.318 56.461 55.300 -0.262 0.000 1.127 52 M CB -1.561 30.937 32.600 -0.170 0.000 1.379 52 M HN 0.489 nan 8.290 nan 0.000 0.420 53 R N -0.457 119.913 120.500 -0.217 0.000 2.081 53 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 53 R C 1.805 178.012 176.300 -0.156 0.000 1.131 53 R CA 1.996 58.005 56.100 -0.151 0.000 0.960 53 R CB -0.052 30.188 30.300 -0.100 0.000 0.856 53 R HN 0.305 nan 8.270 nan 0.000 0.436 54 T N -1.156 113.280 114.554 -0.198 0.000 2.937 54 T HA -0.026 4.323 4.350 -0.001 0.000 0.260 54 T C 1.408 175.970 174.700 -0.229 0.000 1.051 54 T CA 0.932 62.963 62.100 -0.115 0.000 1.141 54 T CB 0.150 69.068 68.868 0.084 0.000 0.879 54 T HN 0.340 nan 8.240 nan 0.000 0.459 55 c N 1.916 120.265 118.600 -0.417 0.000 3.000 55 c HA 0.462 5.031 4.570 -0.001 0.000 0.286 55 c C 1.713 175.297 174.090 -0.844 0.000 1.343 55 c CA -1.614 54.328 56.329 -0.645 0.000 1.742 55 c CB -1.051 41.012 42.510 -0.746 0.000 2.200 55 c HN 0.577 nan 8.230 nan 0.000 0.621 56 G N 1.966 110.472 108.800 -0.490 0.000 2.401 56 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.288 56 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.288 56 G C 0.719 175.430 174.900 -0.315 0.000 0.917 56 G CA 0.564 45.459 45.100 -0.342 0.000 1.610 56 G HN 0.218 nan 8.290 nan 0.000 0.439 57 G N 0.409 109.000 108.800 -0.349 0.000 2.895 57 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.686 57 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.686 57 G C -1.150 173.588 174.900 -0.269 0.000 1.108 57 G CA -1.093 43.903 45.100 -0.173 0.000 0.761 57 G HN -0.087 nan 8.290 nan 0.000 0.611 58 A N 0.000 122.780 122.820 -0.066 0.000 2.254 58 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 58 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 58 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486