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 1g72_1_B DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIAN 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.848 175.900 -0.086 0.000 1.272 1 Y CA 0.000 58.021 58.100 -0.132 0.000 1.940 1 Y CB 0.000 38.343 38.460 -0.194 0.000 1.050 2 D N 1.859 122.159 120.400 -0.167 0.000 2.398 2 D HA 0.308 4.949 4.640 0.001 0.000 0.210 2 D C 1.651 177.781 176.300 -0.285 0.000 1.094 2 D CA 0.456 54.308 54.000 -0.246 0.000 0.839 2 D CB 0.347 41.082 40.800 -0.108 0.000 0.963 2 D HN 1.123 nan 8.370 nan 0.000 0.506 3 G N 0.741 109.371 108.800 -0.284 0.000 2.184 3 G HA2 -0.321 3.640 3.960 0.001 0.000 0.264 3 G HA3 -0.321 3.640 3.960 0.001 0.000 0.264 3 G C 0.953 175.856 174.900 0.005 0.000 0.975 3 G CA 0.390 45.428 45.100 -0.103 0.000 0.642 3 G HN 0.348 nan 8.290 nan 0.000 0.536 4 Q N -0.391 119.407 119.800 -0.004 0.000 2.319 4 Q HA 0.175 4.515 4.340 0.001 0.000 0.202 4 Q C 0.602 176.616 176.000 0.024 0.000 0.896 4 Q CA 0.235 56.042 55.803 0.007 0.000 0.942 4 Q CB 0.368 29.100 28.738 -0.011 0.000 1.083 4 Q HN 0.598 nan 8.270 nan 0.000 0.510 5 N N 0.613 119.337 118.700 0.041 0.000 2.501 5 N HA 0.168 4.909 4.740 0.001 0.000 0.245 5 N C -1.520 174.018 175.510 0.047 0.000 0.974 5 N CA -0.215 52.855 53.050 0.034 0.000 0.941 5 N CB 0.571 39.071 38.487 0.022 0.000 1.122 5 N HN -0.054 nan 8.380 nan 0.000 0.507 6 c N 3.664 122.289 118.600 0.043 0.000 2.303 6 c HA 0.365 4.936 4.570 0.001 0.000 0.326 6 c C 1.682 175.798 174.090 0.043 0.000 1.285 6 c CA -0.835 55.526 56.329 0.053 0.000 1.675 6 c CB 0.982 43.523 42.510 0.051 0.000 2.289 6 c HN 0.734 nan 8.230 nan 0.000 0.512 7 K N 1.406 121.836 120.400 0.051 0.000 2.057 7 K HA -0.093 4.228 4.320 0.001 0.000 0.207 7 K C 0.778 177.401 176.600 0.038 0.000 1.049 7 K CA 1.381 57.694 56.287 0.044 0.000 0.931 7 K CB 0.176 32.710 32.500 0.056 0.000 0.714 7 K HN 0.888 nan 8.250 nan 0.000 0.440 8 E N -0.280 119.945 120.200 0.043 0.000 2.449 8 E HA 0.322 4.673 4.350 0.001 0.000 0.278 8 E C -3.039 173.583 176.600 0.037 0.000 0.992 8 E CA -2.639 53.782 56.400 0.035 0.000 0.807 8 E CB 1.281 31.000 29.700 0.032 0.000 1.350 8 E HN -0.285 nan 8.360 nan 0.000 0.462 9 P HA 0.092 nan 4.420 nan 0.000 0.264 9 P C 0.521 177.841 177.300 0.034 0.000 1.193 9 P CA 1.685 64.802 63.100 0.029 0.000 0.763 9 P CB 0.400 32.113 31.700 0.022 0.000 0.810 10 G N 2.021 110.844 108.800 0.038 0.000 2.162 10 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 10 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 10 G C 0.248 175.182 174.900 0.057 0.000 0.976 10 G CA -0.051 45.074 45.100 0.042 0.000 0.655 10 G HN 0.682 nan 8.290 nan 0.000 0.533 11 N N -0.382 118.360 118.700 0.070 0.000 2.648 11 N HA 0.451 5.192 4.740 0.001 0.000 0.261 11 N C 0.351 175.934 175.510 0.120 0.000 1.138 11 N CA -0.063 53.045 53.050 0.096 0.000 0.804 11 N CB 0.261 38.795 38.487 0.078 0.000 1.237 11 N HN 0.147 nan 8.380 nan 0.000 0.532 12 c N 1.874 120.570 118.600 0.160 0.000 2.994 12 c HA 0.315 4.886 4.570 0.001 0.000 0.284 12 c C 0.553 174.786 174.090 0.239 0.000 1.404 12 c CA -1.035 55.394 56.329 0.167 0.000 1.775 12 c CB -2.083 40.512 42.510 0.141 0.000 2.458 12 c HN 0.749 nan 8.230 nan 0.000 0.593 13 W N 3.269 124.600 121.300 0.052 0.000 2.190 13 W HA 0.427 5.087 4.660 0.000 0.000 0.330 13 W C -0.111 176.276 176.519 -0.220 0.000 1.299 13 W CA 0.834 58.130 57.345 -0.083 0.000 1.215 13 W CB 0.471 29.863 29.460 -0.112 0.000 1.147 13 W HN 0.313 nan 8.180 nan 0.000 0.563 14 E N 3.129 122.282 120.200 -1.744 0.000 2.367 14 E HA 0.150 4.500 4.350 0.001 0.000 0.273 14 E C -0.942 174.354 176.600 -2.174 0.000 0.903 14 E CA -1.235 54.259 56.400 -1.510 0.000 0.764 14 E CB 1.614 30.912 29.700 -0.669 0.000 1.252 14 E HN 0.577 nan 8.360 nan 0.000 0.446 15 N N 0.903 118.745 118.700 -1.430 0.000 2.525 15 N HA 0.166 4.907 4.740 0.001 0.000 0.271 15 N C -0.688 174.573 175.510 -0.416 0.000 1.194 15 N CA -0.558 52.016 53.050 -0.793 0.000 0.964 15 N CB 1.069 39.415 38.487 -0.236 0.000 1.126 15 N HN 0.163 nan 8.380 nan 0.000 0.452 16 K N 0.891 121.179 120.400 -0.186 0.000 2.154 16 K HA 0.255 4.576 4.320 0.001 0.000 0.264 16 K C -2.196 174.515 176.600 0.185 0.000 1.008 16 K CA -1.725 54.568 56.287 0.010 0.000 0.937 16 K CB 0.532 33.038 32.500 0.009 0.000 1.002 16 K HN 0.534 nan 8.250 nan 0.000 0.469 17 P HA -0.087 nan 4.420 nan 0.000 0.264 17 P C 0.449 177.828 177.300 0.131 0.000 1.193 17 P CA 0.694 63.857 63.100 0.105 0.000 0.763 17 P CB 0.545 32.283 31.700 0.063 0.000 0.810 18 G N 1.675 110.477 108.800 0.004 0.000 2.176 18 G HA2 -0.200 3.761 3.960 0.001 0.000 0.232 18 G HA3 -0.200 3.761 3.960 0.001 0.000 0.232 18 G C -0.550 174.070 174.900 -0.467 0.000 0.986 18 G CA -0.331 44.636 45.100 -0.221 0.000 0.643 18 G HN 0.513 nan 8.290 nan 0.000 0.522 19 Y N 0.941 121.282 120.300 0.069 0.000 2.499 19 Y HA 0.619 5.170 4.550 0.001 0.000 0.347 19 Y C -1.925 174.035 175.900 0.101 0.000 0.987 19 Y CA -2.177 55.990 58.100 0.112 0.000 1.044 19 Y CB 2.110 40.595 38.460 0.041 0.000 1.245 19 Y HN -0.003 nan 8.280 nan 0.000 0.461 20 P HA 0.123 nan 4.420 nan 0.000 0.274 20 P C -0.373 177.067 177.300 0.233 0.000 1.237 20 P CA -0.125 63.099 63.100 0.206 0.000 0.793 20 P CB 1.387 33.206 31.700 0.198 0.000 0.977 21 E N 0.101 120.411 120.200 0.183 0.000 2.216 21 E HA -0.049 4.302 4.350 0.001 0.000 0.192 21 E C 0.755 177.510 176.600 0.259 0.000 0.988 21 E CA 0.886 57.431 56.400 0.241 0.000 0.834 21 E CB 0.193 29.979 29.700 0.144 0.000 0.772 21 E HN 0.375 nan 8.360 nan 0.000 0.479 22 K N 1.055 121.554 120.400 0.165 0.000 2.482 22 K HA 0.201 4.521 4.320 0.001 0.000 0.251 22 K C 0.464 177.126 176.600 0.104 0.000 0.936 22 K CA -0.262 56.086 56.287 0.102 0.000 0.791 22 K CB 1.399 33.940 32.500 0.068 0.000 1.213 22 K HN -0.031 nan 8.250 nan 0.000 0.428 23 I N 0.493 121.113 120.570 0.083 0.000 3.226 23 I HA 0.257 4.428 4.170 0.001 0.000 0.277 23 I C 0.778 176.932 176.117 0.062 0.000 1.243 23 I CA -0.194 61.171 61.300 0.109 0.000 1.459 23 I CB 0.256 38.325 38.000 0.115 0.000 1.093 23 I HN 0.377 nan 8.210 nan 0.000 0.453 24 A N 2.010 124.849 122.820 0.032 0.000 2.548 24 A HA 0.411 4.732 4.320 0.001 0.000 0.247 24 A C 1.515 179.108 177.584 0.015 0.000 1.067 24 A CA 0.729 52.773 52.037 0.012 0.000 0.757 24 A CB -0.660 18.344 19.000 0.007 0.000 0.996 24 A HN 0.989 nan 8.150 nan 0.000 0.504 25 G N 1.640 110.441 108.800 0.002 0.000 2.253 25 G HA2 -0.233 3.727 3.960 0.001 0.000 0.251 25 G HA3 -0.233 3.727 3.960 0.001 0.000 0.251 25 G C 0.826 175.719 174.900 -0.011 0.000 0.998 25 G CA 1.043 46.140 45.100 -0.004 0.000 0.621 25 G HN 2.142 nan 8.290 nan 0.000 0.524 26 S N 0.185 115.886 115.700 0.001 0.000 2.661 26 S HA 0.548 5.019 4.470 0.001 0.000 0.265 26 S C 1.426 175.973 174.600 -0.088 0.000 1.225 26 S CA 0.472 58.658 58.200 -0.023 0.000 0.986 26 S CB 1.156 64.388 63.200 0.052 0.000 1.008 26 S HN 0.917 nan 8.310 nan 0.000 0.565 27 K N -0.805 119.456 120.400 -0.231 0.000 2.486 27 K HA 0.009 4.330 4.320 0.001 0.000 0.194 27 K C 0.103 176.501 176.600 -0.336 0.000 1.033 27 K CA 0.881 56.974 56.287 -0.323 0.000 1.004 27 K CB -0.450 31.779 32.500 -0.451 0.000 0.798 27 K HN 0.648 nan 8.250 nan 0.000 0.495 28 Y N 1.417 121.728 120.300 0.020 0.000 2.524 28 Y HA 0.191 4.742 4.550 0.002 0.000 0.266 28 Y C -0.048 175.842 175.900 -0.015 0.000 1.180 28 Y CA -1.593 56.521 58.100 0.023 0.000 1.244 28 Y CB -0.092 38.409 38.460 0.067 0.000 1.125 28 Y HN 0.082 nan 8.280 nan 0.000 0.524 29 D N 2.855 123.294 120.400 0.064 0.000 2.412 29 D HA -0.008 4.633 4.640 0.001 0.000 0.257 29 D C -1.286 174.976 176.300 -0.064 0.000 1.217 29 D CA -1.290 52.707 54.000 -0.004 0.000 0.897 29 D CB 1.243 42.029 40.800 -0.023 0.000 1.132 29 D HN 0.145 nan 8.370 nan 0.000 0.493 30 P HA -0.084 nan 4.420 nan 0.000 0.229 30 P C -0.322 176.761 177.300 -0.361 0.000 1.160 30 P CA 0.248 63.147 63.100 -0.335 0.000 0.777 30 P CB 0.147 31.451 31.700 -0.660 0.000 0.814 31 K N 0.351 120.601 120.400 -0.250 0.000 3.490 31 K HA -0.155 4.166 4.320 0.001 0.000 0.273 31 K C -0.163 176.383 176.600 -0.090 0.000 0.916 31 K CA 0.307 56.517 56.287 -0.128 0.000 0.718 31 K CB -1.618 30.842 32.500 -0.066 0.000 1.477 31 K HN 0.488 nan 8.250 nan 0.000 0.452 32 H N 1.026 120.098 119.070 0.003 0.000 2.815 32 H HA 0.012 4.568 4.556 0.001 0.000 0.350 32 H C 0.394 175.721 175.328 -0.001 0.000 1.080 32 H CA -0.116 55.932 56.048 0.000 0.000 1.433 32 H CB 0.728 30.487 29.762 -0.004 0.000 1.432 32 H HN 0.232 nan 8.280 nan 0.000 0.592 33 D N 3.919 124.402 120.400 0.139 0.000 2.336 33 D HA 0.094 4.735 4.640 0.001 0.000 0.249 33 D C -1.659 174.670 176.300 0.049 0.000 1.213 33 D CA -2.163 51.878 54.000 0.068 0.000 0.870 33 D CB 1.116 41.945 40.800 0.048 0.000 1.076 33 D HN 0.191 nan 8.370 nan 0.000 0.483 34 P HA -0.191 nan 4.420 nan 0.000 0.217 34 P C 1.490 178.795 177.300 0.008 0.000 1.151 34 P CA 0.651 63.764 63.100 0.021 0.000 0.849 34 P CB 0.372 32.083 31.700 0.018 0.000 0.787 35 V N 0.007 119.927 119.914 0.009 0.000 2.358 35 V HA -0.202 3.919 4.120 0.001 0.000 0.246 35 V C 2.371 178.464 176.094 -0.002 0.000 1.047 35 V CA 1.747 64.049 62.300 0.003 0.000 1.035 35 V CB -0.967 30.859 31.823 0.005 0.000 0.658 35 V HN 0.135 nan 8.190 nan 0.000 0.452 36 E N 0.146 120.346 120.200 -0.000 0.000 2.106 36 E HA -0.101 4.250 4.350 0.001 0.000 0.192 36 E C 2.227 178.809 176.600 -0.030 0.000 0.984 36 E CA 0.932 57.326 56.400 -0.011 0.000 0.806 36 E CB -0.265 29.433 29.700 -0.003 0.000 0.750 36 E HN 0.514 nan 8.360 nan 0.000 0.458 37 L N 0.664 121.865 121.223 -0.037 0.000 2.191 37 L HA -0.163 4.178 4.340 0.001 0.000 0.212 37 L C 1.649 178.494 176.870 -0.042 0.000 1.103 37 L CA 1.043 55.847 54.840 -0.060 0.000 0.769 37 L CB -0.396 41.630 42.059 -0.056 0.000 0.908 37 L HN 0.120 nan 8.230 nan 0.000 0.438 38 N N -0.630 118.055 118.700 -0.026 0.000 2.398 38 N HA -0.042 4.699 4.740 0.001 0.000 0.188 38 N C 1.439 176.938 175.510 -0.019 0.000 1.122 38 N CA -0.098 52.940 53.050 -0.020 0.000 0.866 38 N CB 0.278 38.758 38.487 -0.013 0.000 0.970 38 N HN 0.281 nan 8.380 nan 0.000 0.462 39 K N 0.997 121.385 120.400 -0.020 0.000 2.147 39 K HA -0.137 4.184 4.320 0.001 0.000 0.205 39 K C 1.707 178.297 176.600 -0.018 0.000 1.049 39 K CA 1.046 57.323 56.287 -0.017 0.000 0.936 39 K CB 0.038 32.528 32.500 -0.016 0.000 0.722 39 K HN 0.315 nan 8.250 nan 0.000 0.446 40 Q N 0.510 120.297 119.800 -0.023 0.000 2.079 40 Q HA -0.180 4.160 4.340 0.001 0.000 0.200 40 Q C 2.093 178.083 176.000 -0.018 0.000 0.974 40 Q CA 1.220 57.010 55.803 -0.021 0.000 0.840 40 Q CB 0.025 28.747 28.738 -0.027 0.000 0.898 40 Q HN 0.350 nan 8.270 nan 0.000 0.430 41 E N 1.082 121.271 120.200 -0.018 0.000 2.077 41 E HA -0.227 4.124 4.350 0.001 0.000 0.193 41 E C 1.595 178.188 176.600 -0.012 0.000 0.989 41 E CA 1.080 57.471 56.400 -0.015 0.000 0.800 41 E CB 0.156 29.847 29.700 -0.015 0.000 0.746 41 E HN 0.353 nan 8.360 nan 0.000 0.452 42 E N -0.041 120.152 120.200 -0.011 0.000 2.150 42 E HA -0.144 4.207 4.350 0.001 0.000 0.193 42 E C 2.077 178.672 176.600 -0.009 0.000 0.985 42 E CA 0.942 57.337 56.400 -0.009 0.000 0.814 42 E CB -0.054 29.641 29.700 -0.008 0.000 0.752 42 E HN 0.088 nan 8.360 nan 0.000 0.466 43 S N 0.624 116.318 115.700 -0.010 0.000 2.368 43 S HA -0.110 4.361 4.470 0.001 0.000 0.224 43 S C 1.981 176.576 174.600 -0.008 0.000 1.029 43 S CA 0.747 58.942 58.200 -0.009 0.000 0.988 43 S CB -0.127 63.067 63.200 -0.010 0.000 0.838 43 S HN 0.183 nan 8.310 nan 0.000 0.462 44 I N 1.095 121.659 120.570 -0.009 0.000 2.286 44 I HA -0.172 3.999 4.170 0.001 0.000 0.248 44 I C 2.571 178.684 176.117 -0.007 0.000 1.115 44 I CA 1.155 62.450 61.300 -0.009 0.000 1.392 44 I CB -0.283 37.711 38.000 -0.010 0.000 1.065 44 I HN 0.302 nan 8.210 nan 0.000 0.418 45 K N 0.994 121.390 120.400 -0.007 0.000 2.002 45 K HA -0.173 4.147 4.320 0.001 0.000 0.209 45 K C 2.319 178.916 176.600 -0.005 0.000 1.048 45 K CA 1.671 57.954 56.287 -0.006 0.000 0.930 45 K CB -0.337 32.159 32.500 -0.006 0.000 0.714 45 K HN 0.289 nan 8.250 nan 0.000 0.438 46 A N 1.642 124.459 122.820 -0.005 0.000 1.883 46 A HA -0.231 4.090 4.320 0.001 0.000 0.217 46 A C 2.164 179.745 177.584 -0.005 0.000 1.186 46 A CA 1.829 53.863 52.037 -0.005 0.000 0.624 46 A CB -0.574 18.423 19.000 -0.005 0.000 0.822 46 A HN 0.350 nan 8.150 nan 0.000 0.444 47 M N -0.650 118.947 119.600 -0.005 0.000 2.080 47 M HA -0.202 4.279 4.480 0.001 0.000 0.260 47 M C 1.302 177.599 176.300 -0.004 0.000 1.068 47 M CA 2.360 57.657 55.300 -0.005 0.000 1.109 47 M CB -0.388 32.209 32.600 -0.006 0.000 1.342 47 M HN 0.335 nan 8.290 nan 0.000 0.405 48 D N 0.537 120.935 120.400 -0.005 0.000 2.178 48 D HA -0.099 4.542 4.640 0.001 0.000 0.201 48 D C 1.930 178.228 176.300 -0.004 0.000 0.980 48 D CA 1.553 55.550 54.000 -0.004 0.000 0.842 48 D CB -0.219 40.578 40.800 -0.005 0.000 0.948 48 D HN 0.519 nan 8.370 nan 0.000 0.472 49 A N 0.969 123.786 122.820 -0.004 0.000 1.877 49 A HA -0.176 4.145 4.320 0.001 0.000 0.216 49 A C 2.183 179.765 177.584 -0.003 0.000 1.186 49 A CA 1.167 53.202 52.037 -0.003 0.000 0.620 49 A CB -0.368 18.630 19.000 -0.003 0.000 0.822 49 A HN 0.120 nan 8.150 nan 0.000 0.443 50 R N -0.314 120.184 120.500 -0.003 0.000 2.081 50 R HA -0.128 4.213 4.340 0.001 0.000 0.235 50 R C 2.046 178.344 176.300 -0.003 0.000 1.131 50 R CA 1.639 57.737 56.100 -0.003 0.000 0.960 50 R CB -0.542 29.756 30.300 -0.003 0.000 0.856 50 R HN 0.691 nan 8.270 nan 0.000 0.436 51 N N 0.466 119.164 118.700 -0.003 0.000 2.084 51 N HA -0.158 4.583 4.740 0.001 0.000 0.190 51 N C 1.896 177.404 175.510 -0.003 0.000 1.030 51 N CA 0.991 54.039 53.050 -0.003 0.000 0.849 51 N CB -0.135 38.350 38.487 -0.003 0.000 1.012 51 N HN 0.203 nan 8.380 nan 0.000 0.423 52 A N 1.502 124.321 122.820 -0.003 0.000 1.940 52 A HA -0.230 4.091 4.320 0.001 0.000 0.219 52 A C 2.052 179.635 177.584 -0.002 0.000 1.176 52 A CA 1.480 53.516 52.037 -0.002 0.000 0.631 52 A CB -0.490 18.509 19.000 -0.003 0.000 0.814 52 A HN 0.229 nan 8.150 nan 0.000 0.446 53 K N -0.736 119.663 120.400 -0.002 0.000 2.097 53 K HA -0.111 4.210 4.320 0.001 0.000 0.206 53 K C 2.329 178.928 176.600 -0.002 0.000 1.049 53 K CA 1.229 57.514 56.287 -0.002 0.000 0.933 53 K CB -0.131 32.368 32.500 -0.002 0.000 0.717 53 K HN 0.449 nan 8.250 nan 0.000 0.442 54 R N 0.230 120.729 120.500 -0.002 0.000 2.062 54 R HA -0.032 4.309 4.340 0.001 0.000 0.229 54 R C 2.233 178.532 176.300 -0.002 0.000 1.128 54 R CA 1.141 57.240 56.100 -0.002 0.000 0.960 54 R CB -0.183 30.116 30.300 -0.002 0.000 0.855 54 R HN 0.192 nan 8.270 nan 0.000 0.432 55 I N 0.944 121.513 120.570 -0.002 0.000 2.208 55 I HA -0.238 3.933 4.170 0.001 0.000 0.245 55 I C 2.536 178.652 176.117 -0.002 0.000 1.097 55 I CA 1.359 62.658 61.300 -0.002 0.000 1.363 55 I CB -1.460 36.539 38.000 -0.002 0.000 1.051 55 I HN 0.155 nan 8.210 nan 0.000 0.413 56 A N 1.166 123.985 122.820 -0.002 0.000 1.892 56 A HA -0.168 4.153 4.320 0.001 0.000 0.218 56 A C 1.507 179.090 177.584 -0.001 0.000 1.188 56 A CA 1.367 53.403 52.037 -0.001 0.000 0.631 56 A CB -0.675 18.324 19.000 -0.001 0.000 0.822 56 A HN 0.472 nan 8.150 nan 0.000 0.447 57 N N 0.000 118.699 118.700 -0.001 0.000 1.763 57 N HA 0.000 4.741 4.740 0.001 0.000 0.220 57 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 57 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 57 N HN 0.000 nan 8.380 nan 0.000 0.667