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 1t8o_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcWARIIR 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 -0.236 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 -0.249 0.000 0.687 2 P HA 0.152 nan 4.420 nan 0.000 0.266 2 P C 0.192 177.222 177.300 -0.450 0.000 1.195 2 P CA -0.185 62.628 63.100 -0.479 0.000 0.768 2 P CB 0.594 31.703 31.700 -0.985 0.000 0.838 3 D N 0.923 121.189 120.400 -0.225 0.000 2.264 3 D HA -0.109 4.533 4.640 0.005 0.000 0.208 3 D C 1.531 177.811 176.300 -0.033 0.000 0.966 3 D CA 0.946 54.889 54.000 -0.096 0.000 0.864 3 D CB -0.357 40.434 40.800 -0.014 0.000 0.933 3 D HN 0.492 nan 8.370 nan 0.000 0.499 4 F N 0.045 120.020 119.950 0.041 0.000 2.408 4 F HA -0.075 4.454 4.527 0.004 0.000 0.300 4 F C 1.937 177.798 175.800 0.101 0.000 1.090 4 F CA -0.180 57.848 58.000 0.046 0.000 1.427 4 F CB -1.429 37.586 39.000 0.024 0.000 1.070 4 F HN -0.079 nan 8.300 nan 0.000 0.549 5 c N 1.217 119.788 118.600 -0.047 0.000 2.437 5 c HA 0.040 4.613 4.570 0.005 0.000 0.283 5 c C 2.545 176.802 174.090 0.278 0.000 1.424 5 c CA 0.463 56.883 56.329 0.151 0.000 1.782 5 c CB -1.550 40.888 42.510 -0.121 0.000 1.833 5 c HN 0.584 nan 8.230 nan 0.000 0.532 6 L N 0.092 121.416 121.223 0.168 0.000 2.592 6 L HA 0.133 4.476 4.340 0.005 0.000 0.227 6 L C 0.643 177.595 176.870 0.137 0.000 1.127 6 L CA 0.429 55.364 54.840 0.158 0.000 0.884 6 L CB -0.366 41.748 42.059 0.091 0.000 1.065 6 L HN 0.282 nan 8.230 nan 0.000 0.457 7 E N 2.075 122.366 120.200 0.152 0.000 2.331 7 E HA 0.253 4.606 4.350 0.005 0.000 0.272 7 E C -2.093 174.545 176.600 0.062 0.000 1.036 7 E CA -2.009 54.447 56.400 0.093 0.000 0.864 7 E CB 0.655 30.404 29.700 0.082 0.000 1.035 7 E HN -0.041 nan 8.360 nan 0.000 0.408 8 P HA 0.129 nan 4.420 nan 0.000 0.272 8 P C -2.395 174.724 177.300 -0.301 0.000 1.230 8 P CA -1.144 61.874 63.100 -0.137 0.000 0.788 8 P CB -0.425 31.211 31.700 -0.106 0.000 0.949 9 P HA 0.010 nan 4.420 nan 0.000 0.269 9 P C -1.196 175.826 177.300 -0.462 0.000 1.209 9 P CA 0.392 62.854 63.100 -1.063 0.000 0.776 9 P CB 0.198 30.636 31.700 -2.104 0.000 0.876 10 Y N 1.483 121.553 120.300 -0.384 0.000 2.338 10 Y HA 0.249 4.802 4.550 0.004 0.000 0.328 10 Y C 1.213 177.259 175.900 0.242 0.000 0.965 10 Y CA -0.140 57.931 58.100 -0.049 0.000 1.208 10 Y CB 1.216 39.661 38.460 -0.024 0.000 1.132 10 Y HN 0.266 nan 8.280 nan 0.000 0.469 11 T N 3.820 118.288 114.554 -0.145 0.000 2.812 11 T HA 0.282 4.635 4.350 0.005 0.000 0.264 11 T C 0.715 175.233 174.700 -0.303 0.000 1.042 11 T CA 1.404 63.495 62.100 -0.015 0.000 1.140 11 T CB -0.718 68.138 68.868 -0.021 0.000 0.870 11 T HN 1.175 nan 8.240 nan 0.000 0.445 12 G N 1.412 109.660 108.800 -0.920 0.000 2.712 12 G HA2 -0.111 3.852 3.960 0.005 0.000 0.683 12 G HA3 -0.111 3.852 3.960 0.005 0.000 0.683 12 G C -2.060 172.626 174.900 -0.357 0.000 1.320 12 G CA -0.279 44.381 45.100 -0.733 0.000 0.847 12 G HN 0.152 nan 8.290 nan 0.000 0.553 13 P HA 0.163 nan 4.420 nan 0.000 0.235 13 P C 1.013 178.007 177.300 -0.509 0.000 1.177 13 P CA 0.685 63.600 63.100 -0.309 0.000 0.785 13 P CB 0.115 31.677 31.700 -0.229 0.000 0.885 14 c N 0.333 118.699 118.600 -0.391 0.000 2.657 14 c HA 0.120 4.693 4.570 0.005 0.000 0.404 14 c C 1.268 175.199 174.090 -0.265 0.000 1.291 14 c CA -0.453 55.640 56.329 -0.392 0.000 2.218 14 c CB -0.758 41.584 42.510 -0.279 0.000 2.687 14 c HN 0.367 nan 8.230 nan 0.000 0.634 15 W N 1.710 122.935 121.300 -0.125 0.000 3.086 15 W HA 0.433 5.095 4.660 0.003 0.000 0.436 15 W C 0.636 177.085 176.519 -0.116 0.000 0.939 15 W CA -0.528 56.750 57.345 -0.111 0.000 2.108 15 W CB -1.135 28.279 29.460 -0.077 0.000 1.093 15 W HN 0.809 nan 8.180 nan 0.000 0.783 16 A N 0.983 123.817 122.820 0.023 0.000 2.240 16 A HA 0.669 4.991 4.320 0.005 0.000 0.292 16 A C 0.404 177.958 177.584 -0.049 0.000 1.121 16 A CA -0.519 51.497 52.037 -0.035 0.000 0.851 16 A CB 0.753 19.688 19.000 -0.108 0.000 1.167 16 A HN 0.233 nan 8.150 nan 0.000 0.503 17 R N 0.679 121.148 120.500 -0.053 0.000 2.629 17 R HA 0.438 4.781 4.340 0.005 0.000 0.277 17 R C -1.737 174.527 176.300 -0.059 0.000 1.637 17 R CA -0.107 55.963 56.100 -0.051 0.000 1.663 17 R CB -0.051 30.229 30.300 -0.033 0.000 1.228 17 R HN 0.670 nan 8.270 nan 0.000 0.632 18 I N 4.135 124.657 120.570 -0.079 0.000 2.336 18 I HA 0.300 4.473 4.170 0.005 0.000 0.292 18 I C 0.469 176.527 176.117 -0.097 0.000 0.991 18 I CA -0.793 60.476 61.300 -0.052 0.000 1.227 18 I CB 1.835 39.834 38.000 -0.002 0.000 1.366 18 I HN 0.307 nan 8.210 nan 0.000 0.466 19 I N 6.961 127.472 120.570 -0.098 0.000 2.452 19 I HA 0.218 4.390 4.170 0.005 0.000 0.287 19 I C 0.365 176.355 176.117 -0.211 0.000 1.079 19 I CA -0.020 61.172 61.300 -0.180 0.000 1.387 19 I CB 0.017 37.939 38.000 -0.131 0.000 1.404 19 I HN 0.511 nan 8.210 nan 0.000 0.522 20 R N 4.964 125.214 120.500 -0.416 0.000 2.869 20 R HA 0.560 4.903 4.340 0.005 0.000 0.263 20 R C -1.474 174.725 176.300 -0.170 0.000 1.066 20 R CA -1.137 54.805 56.100 -0.263 0.000 0.960 20 R CB 1.759 31.813 30.300 -0.409 0.000 1.221 20 R HN 0.313 nan 8.270 nan 0.000 0.474 21 Y N 0.462 120.983 120.300 0.367 0.000 2.468 21 Y HA 0.541 5.094 4.550 0.005 0.000 0.342 21 Y C 0.048 176.432 175.900 0.806 0.000 1.021 21 Y CA -0.833 57.583 58.100 0.527 0.000 1.079 21 Y CB 1.447 40.097 38.460 0.317 0.000 1.226 21 Y HN 0.478 nan 8.280 nan 0.000 0.460 22 F N 0.283 120.601 119.950 0.614 0.000 2.599 22 F HA 0.587 5.115 4.527 0.002 0.000 0.311 22 F C -1.812 174.205 175.800 0.362 0.000 1.076 22 F CA -2.002 56.264 58.000 0.442 0.000 0.937 22 F CB 0.860 39.873 39.000 0.022 0.000 1.282 22 F HN 0.405 nan 8.300 nan 0.000 0.460 23 Y N 3.147 123.557 120.300 0.182 0.000 2.316 23 Y HA 0.386 4.941 4.550 0.008 0.000 0.331 23 Y C -0.441 175.427 175.900 -0.053 0.000 1.083 23 Y CA -0.477 57.603 58.100 -0.033 0.000 1.206 23 Y CB 0.624 39.128 38.460 0.074 0.000 1.195 23 Y HN 0.783 nan 8.280 nan 0.000 0.497 24 N N 4.945 123.130 118.700 -0.859 0.000 2.609 24 N HA 0.253 4.996 4.740 0.005 0.000 0.234 24 N C 0.336 175.395 175.510 -0.752 0.000 1.001 24 N CA 0.347 53.079 53.050 -0.530 0.000 0.926 24 N CB 1.130 39.368 38.487 -0.415 0.000 1.130 24 N HN 0.871 nan 8.380 nan 0.000 0.510 25 A N 4.103 126.635 122.820 -0.480 0.000 2.024 25 A HA -0.167 4.156 4.320 0.005 0.000 0.220 25 A C 1.896 179.398 177.584 -0.135 0.000 1.164 25 A CA 1.375 53.276 52.037 -0.227 0.000 0.643 25 A CB -0.200 18.856 19.000 0.093 0.000 0.806 25 A HN 0.735 nan 8.150 nan 0.000 0.451 26 K N -0.558 119.777 120.400 -0.109 0.000 2.097 26 K HA -0.016 4.307 4.320 0.005 0.000 0.206 26 K C 1.966 178.520 176.600 -0.077 0.000 1.049 26 K CA 1.260 57.512 56.287 -0.059 0.000 0.933 26 K CB -0.195 32.289 32.500 -0.028 0.000 0.717 26 K HN 0.453 nan 8.250 nan 0.000 0.442 27 A N -0.167 122.570 122.820 -0.138 0.000 2.140 27 A HA 0.296 4.619 4.320 0.005 0.000 0.209 27 A C 1.473 178.980 177.584 -0.128 0.000 1.181 27 A CA 0.659 52.625 52.037 -0.118 0.000 0.824 27 A CB 0.189 19.117 19.000 -0.121 0.000 0.879 27 A HN 0.343 nan 8.150 nan 0.000 0.480 28 G N -0.754 107.914 108.800 -0.218 0.000 2.143 28 G HA2 -0.142 3.821 3.960 0.005 0.000 0.249 28 G HA3 -0.142 3.821 3.960 0.005 0.000 0.249 28 G C 0.041 174.912 174.900 -0.048 0.000 0.981 28 G CA 0.502 45.548 45.100 -0.091 0.000 0.665 28 G HN 1.298 nan 8.290 nan 0.000 0.528 29 L N -3.191 117.894 121.223 -0.229 0.000 2.322 29 L HA 0.882 5.225 4.340 0.005 0.000 0.252 29 L C 0.047 176.795 176.870 -0.204 0.000 1.055 29 L CA -1.432 53.349 54.840 -0.099 0.000 0.849 29 L CB 0.625 42.644 42.059 -0.067 0.000 1.446 29 L HN 0.107 nan 8.230 nan 0.000 0.416 30 c N 0.953 119.520 118.600 -0.054 0.000 2.388 30 c HA 0.705 5.278 4.570 0.005 0.000 0.362 30 c C 0.442 174.484 174.090 -0.079 0.000 1.266 30 c CA 0.028 56.320 56.329 -0.063 0.000 2.028 30 c CB 0.891 43.444 42.510 0.072 0.000 2.440 30 c HN 0.810 nan 8.230 nan 0.000 0.547 31 Q N 1.405 121.023 119.800 -0.304 0.000 2.416 31 Q HA 0.608 4.951 4.340 0.005 0.000 0.279 31 Q C -0.070 175.962 176.000 0.054 0.000 1.101 31 Q CA -0.199 55.496 55.803 -0.180 0.000 0.830 31 Q CB 1.548 30.064 28.738 -0.370 0.000 1.402 31 Q HN 0.811 nan 8.270 nan 0.000 0.445 32 T N -0.196 114.404 114.554 0.077 0.000 2.899 32 T HA 0.753 5.106 4.350 0.005 0.000 0.284 32 T C -0.324 174.603 174.700 0.378 0.000 1.004 32 T CA -0.441 61.653 62.100 -0.009 0.000 1.043 32 T CB 0.426 69.170 68.868 -0.208 0.000 1.013 32 T HN 0.545 nan 8.240 nan 0.000 0.518 33 F N -1.107 118.895 119.950 0.087 0.000 2.741 33 F HA 0.693 5.222 4.527 0.004 0.000 0.313 33 F C -1.848 173.979 175.800 0.044 0.000 1.153 33 F CA -1.772 56.281 58.000 0.089 0.000 0.931 33 F CB 0.704 39.737 39.000 0.055 0.000 1.335 33 F HN 0.452 nan 8.300 nan 0.000 0.460 34 V N 2.895 122.798 119.914 -0.018 0.000 2.383 34 V HA 0.253 4.376 4.120 0.005 0.000 0.275 34 V C -1.032 174.990 176.094 -0.121 0.000 1.036 34 V CA -0.488 61.731 62.300 -0.136 0.000 0.889 34 V CB 0.702 32.516 31.823 -0.016 0.000 0.985 34 V HN 0.753 nan 8.190 nan 0.000 0.459 35 Y N 3.475 123.531 120.300 -0.406 0.000 2.342 35 Y HA 0.619 5.171 4.550 0.004 0.000 0.334 35 Y C 1.155 176.987 175.900 -0.114 0.000 1.067 35 Y CA -0.946 57.008 58.100 -0.243 0.000 1.128 35 Y CB 1.940 40.201 38.460 -0.332 0.000 1.200 35 Y HN 0.612 nan 8.280 nan 0.000 0.464 36 G N 2.083 110.598 108.800 -0.474 0.000 2.598 36 G HA2 0.263 4.226 3.960 0.005 0.000 0.215 36 G HA3 0.263 4.226 3.960 0.005 0.000 0.215 36 G C 1.037 175.533 174.900 -0.674 0.000 1.131 36 G CA 0.462 45.288 45.100 -0.457 0.000 0.785 36 G HN 1.671 nan 8.290 nan 0.000 0.539 37 G N -1.812 106.112 108.800 -1.460 0.000 2.218 37 G HA2 -0.177 3.786 3.960 0.005 0.000 0.216 37 G HA3 -0.177 3.786 3.960 0.005 0.000 0.216 37 G C 0.387 174.987 174.900 -0.500 0.000 0.994 37 G CA 0.402 44.968 45.100 -0.891 0.000 0.637 37 G HN 1.546 nan 8.290 nan 0.000 0.505 38 c N -1.899 116.451 118.600 -0.417 0.000 2.994 38 c HA 0.849 5.422 4.570 0.005 0.000 0.305 38 c C 0.831 175.039 174.090 0.196 0.000 1.251 38 c CA -0.141 56.186 56.329 -0.003 0.000 1.478 38 c CB 1.475 43.947 42.510 -0.063 0.000 1.922 38 c HN 1.150 nan 8.230 nan 0.000 0.472 39 R N -0.059 120.572 120.500 0.219 0.000 3.531 39 R HA -0.116 4.227 4.340 0.005 0.000 0.280 39 R C 0.439 176.951 176.300 0.354 0.000 1.130 39 R CA 0.841 57.084 56.100 0.238 0.000 0.757 39 R CB -2.110 28.335 30.300 0.241 0.000 1.218 39 R HN 1.478 nan 8.270 nan 0.000 0.454 40 A N 1.381 124.388 122.820 0.312 0.000 2.531 40 A HA 0.180 4.503 4.320 0.005 0.000 0.236 40 A C 0.755 178.341 177.584 0.003 0.000 1.062 40 A CA 0.401 52.497 52.037 0.099 0.000 0.760 40 A CB 0.389 19.194 19.000 -0.325 0.000 0.995 40 A HN 0.291 nan 8.150 nan 0.000 0.501 41 K N 0.687 121.085 120.400 -0.004 0.000 2.179 41 K HA 0.264 4.587 4.320 0.005 0.000 0.238 41 K C 1.074 177.519 176.600 -0.257 0.000 1.033 41 K CA -0.628 55.573 56.287 -0.143 0.000 0.926 41 K CB 0.579 32.996 32.500 -0.138 0.000 1.151 41 K HN 0.683 nan 8.250 nan 0.000 0.492 42 R N 0.492 120.758 120.500 -0.389 0.000 2.148 42 R HA -0.059 4.284 4.340 0.005 0.000 0.223 42 R C 0.680 176.579 176.300 -0.669 0.000 1.088 42 R CA 0.555 56.205 56.100 -0.750 0.000 0.985 42 R CB -0.150 29.285 30.300 -1.443 0.000 0.880 42 R HN 0.358 nan 8.270 nan 0.000 0.451 43 N N 1.932 120.529 118.700 -0.171 0.000 3.178 43 N HA -0.039 4.704 4.740 0.005 0.000 0.300 43 N C -1.392 174.158 175.510 0.067 0.000 1.242 43 N CA 0.091 53.252 53.050 0.186 0.000 1.192 43 N CB -0.276 38.447 38.487 0.394 0.000 1.463 43 N HN 0.068 nan 8.380 nan 0.000 0.539 44 N N 2.115 120.610 118.700 -0.341 0.000 2.572 44 N HA 0.204 4.947 4.740 0.005 0.000 0.287 44 N C -1.900 173.349 175.510 -0.436 0.000 1.136 44 N CA -0.229 52.777 53.050 -0.073 0.000 0.900 44 N CB 0.266 38.667 38.487 -0.142 0.000 1.484 44 N HN -0.045 nan 8.380 nan 0.000 0.526 45 F N 1.395 121.499 119.950 0.257 0.000 2.577 45 F HA 0.494 5.023 4.527 0.004 0.000 0.318 45 F C 1.626 177.565 175.800 0.231 0.000 1.065 45 F CA -0.792 57.324 58.000 0.193 0.000 0.929 45 F CB 2.042 41.156 39.000 0.190 0.000 1.237 45 F HN 0.240 nan 8.300 nan 0.000 0.468 46 K N 0.179 120.777 120.400 0.330 0.000 2.418 46 K HA 0.097 4.420 4.320 0.005 0.000 0.195 46 K C 0.013 176.775 176.600 0.272 0.000 1.035 46 K CA 0.575 57.019 56.287 0.261 0.000 1.003 46 K CB 0.179 32.771 32.500 0.153 0.000 0.793 46 K HN 0.612 nan 8.250 nan 0.000 0.494 47 S N -1.901 113.886 115.700 0.145 0.000 2.556 47 S HA 0.536 5.009 4.470 0.005 0.000 0.271 47 S C 0.498 174.732 174.600 -0.610 0.000 1.135 47 S CA -0.618 57.442 58.200 -0.233 0.000 0.858 47 S CB 1.934 65.064 63.200 -0.118 0.000 1.114 47 S HN -0.011 nan 8.310 nan 0.000 0.468 48 A N 1.033 123.162 122.820 -1.152 0.000 1.933 48 A HA -0.044 4.279 4.320 0.005 0.000 0.218 48 A C 1.936 179.289 177.584 -0.385 0.000 1.175 48 A CA 1.776 53.318 52.037 -0.824 0.000 0.628 48 A CB -1.034 17.595 19.000 -0.619 0.000 0.814 48 A HN 0.982 nan 8.150 nan 0.000 0.444 49 E N -0.147 119.875 120.200 -0.297 0.000 2.051 49 E HA -0.245 4.108 4.350 0.005 0.000 0.192 49 E C 1.320 177.799 176.600 -0.202 0.000 0.991 49 E CA 1.433 57.718 56.400 -0.193 0.000 0.799 49 E CB -0.127 29.495 29.700 -0.129 0.000 0.748 49 E HN 0.533 nan 8.360 nan 0.000 0.449 50 D N 0.146 120.438 120.400 -0.181 0.000 2.123 50 D HA -0.181 4.462 4.640 0.005 0.000 0.196 50 D C 2.016 177.997 176.300 -0.532 0.000 0.992 50 D CA 1.065 54.970 54.000 -0.159 0.000 0.833 50 D CB -0.771 40.074 40.800 0.075 0.000 0.954 50 D HN 0.253 nan 8.370 nan 0.000 0.455 51 c N 0.344 118.471 118.600 -0.788 0.000 2.432 51 c HA -0.076 4.497 4.570 0.005 0.000 0.277 51 c C 2.786 176.483 174.090 -0.656 0.000 1.249 51 c CA 0.422 55.957 56.329 -1.325 0.000 1.725 51 c CB -1.229 40.950 42.510 -0.552 0.000 2.028 51 c HN 0.292 nan 8.230 nan 0.000 0.477 52 L N 0.193 121.201 121.223 -0.358 0.000 2.093 52 L HA -0.085 4.258 4.340 0.005 0.000 0.208 52 L C 2.963 179.694 176.870 -0.230 0.000 1.085 52 L CA 1.489 56.194 54.840 -0.225 0.000 0.755 52 L CB -0.626 41.349 42.059 -0.139 0.000 0.904 52 L HN 0.341 nan 8.230 nan 0.000 0.435 53 R N -1.049 119.317 120.500 -0.223 0.000 2.189 53 R HA -0.066 4.277 4.340 0.005 0.000 0.218 53 R C 1.941 178.153 176.300 -0.148 0.000 1.074 53 R CA 1.463 57.471 56.100 -0.154 0.000 0.991 53 R CB -0.166 30.069 30.300 -0.109 0.000 0.883 53 R HN 0.326 nan 8.270 nan 0.000 0.457 54 T N -1.478 112.950 114.554 -0.211 0.000 3.034 54 T HA 0.029 4.382 4.350 0.005 0.000 0.248 54 T C 1.485 176.083 174.700 -0.171 0.000 1.040 54 T CA 0.435 62.478 62.100 -0.094 0.000 1.107 54 T CB 0.331 69.264 68.868 0.109 0.000 0.932 54 T HN 0.267 nan 8.240 nan 0.000 0.474 55 c N 1.491 119.894 118.600 -0.329 0.000 3.559 55 c HA 0.488 5.061 4.570 0.005 0.000 0.314 55 c C 1.678 175.230 174.090 -0.897 0.000 1.419 55 c CA -1.382 54.620 56.329 -0.545 0.000 1.775 55 c CB -0.733 41.501 42.510 -0.461 0.000 2.430 55 c HN 0.591 nan 8.230 nan 0.000 0.686 56 G N 0.251 108.720 108.800 -0.553 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 1.151 175.858 174.900 -0.322 0.000 1.213 56 G CA 1.042 45.909 45.100 -0.389 0.000 0.912 56 G HN 1.210 nan 8.290 nan 0.000 0.474 57 G N 0.873 109.567 108.800 -0.176 0.000 2.176 57 G HA2 0.107 4.070 3.960 0.005 0.000 0.253 57 G HA3 0.107 4.070 3.960 0.005 0.000 0.253 57 G C 0.897 175.756 174.900 -0.068 0.000 0.979 57 G CA 0.888 45.950 45.100 -0.063 0.000 0.641 57 G HN 1.942 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.682 122.820 -0.230 0.000 2.254 58 A HA 0.000 4.323 4.320 0.005 0.000 0.244 58 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 58 A CB 0.000 18.856 19.000 -0.240 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486