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 2guv_1_E DATA FIRST_RESID 1 DATA SEQUENCE SSNAKFDQFS SDFQTFNAKF DQFSNDFNAF RSDFQAFKDD FARFNQRFDN DATA SEQUENCE FATKYR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.034 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.228 63.200 0.046 0.000 0.593 2 S N 1.155 116.886 115.700 0.052 0.000 2.673 2 S HA 0.031 4.495 4.470 -0.011 0.000 0.308 2 S C 1.187 175.850 174.600 0.105 0.000 1.246 2 S CA 0.094 58.332 58.200 0.064 0.000 1.077 2 S CB -0.594 62.644 63.200 0.064 0.000 0.814 2 S HN 0.621 nan 8.310 nan 0.000 0.503 3 N N 4.626 123.373 118.700 0.078 0.000 2.094 3 N HA -0.141 4.593 4.740 -0.011 0.000 0.191 3 N C 1.924 177.530 175.510 0.159 0.000 1.023 3 N CA 1.767 54.881 53.050 0.106 0.000 0.857 3 N CB -0.817 37.704 38.487 0.056 0.000 1.013 3 N HN 0.800 nan 8.380 nan 0.000 0.426 4 A N 0.728 123.615 122.820 0.113 0.000 1.929 4 A HA -0.058 4.255 4.320 -0.011 0.000 0.216 4 A C 2.074 179.728 177.584 0.117 0.000 1.176 4 A CA 1.075 53.173 52.037 0.102 0.000 0.628 4 A CB -0.102 18.939 19.000 0.068 0.000 0.816 4 A HN 0.066 nan 8.150 nan 0.000 0.444 5 K N -1.185 119.291 120.400 0.126 0.000 2.155 5 K HA 0.008 4.322 4.320 -0.011 0.000 0.203 5 K C 1.581 178.280 176.600 0.164 0.000 1.052 5 K CA 0.785 57.143 56.287 0.118 0.000 0.948 5 K CB -0.568 31.989 32.500 0.096 0.000 0.728 5 K HN 0.547 nan 8.250 nan 0.000 0.448 6 F N 2.770 122.777 119.950 0.096 0.000 2.146 6 F HA -0.177 4.343 4.527 -0.011 0.000 0.298 6 F C 1.620 177.518 175.800 0.164 0.000 1.096 6 F CA 1.416 59.507 58.000 0.152 0.000 1.275 6 F CB 0.051 39.116 39.000 0.107 0.000 1.008 6 F HN 0.009 nan 8.300 nan 0.000 0.480 7 D N 0.009 120.553 120.400 0.240 0.000 2.123 7 D HA -0.267 4.367 4.640 -0.011 0.000 0.196 7 D C 2.155 178.476 176.300 0.034 0.000 0.992 7 D CA 1.501 55.582 54.000 0.135 0.000 0.833 7 D CB -0.576 40.297 40.800 0.121 0.000 0.954 7 D HN 0.471 nan 8.370 nan 0.000 0.455 8 Q N -0.603 119.225 119.800 0.047 0.000 2.050 8 Q HA -0.190 4.144 4.340 -0.011 0.000 0.202 8 Q C 2.211 178.209 176.000 -0.003 0.000 0.980 8 Q CA 1.088 56.908 55.803 0.028 0.000 0.840 8 Q CB -0.319 28.450 28.738 0.050 0.000 0.898 8 Q HN 0.289 nan 8.270 nan 0.000 0.424 9 F N 1.044 120.897 119.950 -0.162 0.000 2.134 9 F HA -0.167 4.354 4.527 -0.010 0.000 0.299 9 F C 2.163 177.846 175.800 -0.195 0.000 1.097 9 F CA 1.841 59.708 58.000 -0.221 0.000 1.264 9 F CB -0.551 38.216 39.000 -0.389 0.000 1.001 9 F HN 0.025 nan 8.300 nan 0.000 0.479 10 S N -0.513 114.819 115.700 -0.613 0.000 2.370 10 S HA -0.246 4.218 4.470 -0.011 0.000 0.226 10 S C 2.273 176.725 174.600 -0.246 0.000 1.033 10 S CA 1.440 59.349 58.200 -0.485 0.000 1.011 10 S CB -0.821 62.276 63.200 -0.172 0.000 0.852 10 S HN 0.546 nan 8.310 nan 0.000 0.457 11 S N 1.182 116.794 115.700 -0.147 0.000 2.368 11 S HA -0.156 4.307 4.470 -0.011 0.000 0.225 11 S C 1.481 176.031 174.600 -0.083 0.000 1.030 11 S CA 1.383 59.538 58.200 -0.075 0.000 0.999 11 S CB -0.547 62.632 63.200 -0.034 0.000 0.844 11 S HN 0.397 nan 8.310 nan 0.000 0.459 12 D N 0.188 120.525 120.400 -0.105 0.000 2.144 12 D HA -0.059 4.575 4.640 -0.011 0.000 0.199 12 D C 1.507 177.767 176.300 -0.067 0.000 0.984 12 D CA 0.757 54.723 54.000 -0.057 0.000 0.834 12 D CB -0.450 40.350 40.800 -0.000 0.000 0.955 12 D HN 0.478 nan 8.370 nan 0.000 0.465 13 F N 1.670 121.414 119.950 -0.343 0.000 2.146 13 F HA -0.170 4.349 4.527 -0.013 0.000 0.298 13 F C 2.280 178.046 175.800 -0.058 0.000 1.096 13 F CA 1.142 59.003 58.000 -0.232 0.000 1.275 13 F CB 0.026 38.699 39.000 -0.545 0.000 1.008 13 F HN -0.186 nan 8.300 nan 0.000 0.480 14 Q N -0.168 119.593 119.800 -0.065 0.000 2.135 14 Q HA -0.162 4.171 4.340 -0.011 0.000 0.204 14 Q C 2.246 178.167 176.000 -0.131 0.000 0.981 14 Q CA 2.130 57.882 55.803 -0.085 0.000 0.856 14 Q CB -1.133 27.590 28.738 -0.025 0.000 0.902 14 Q HN 0.383 nan 8.270 nan 0.000 0.425 15 T N 1.185 115.685 114.554 -0.091 0.000 2.708 15 T HA -0.130 4.214 4.350 -0.011 0.000 0.266 15 T C 1.473 176.123 174.700 -0.083 0.000 1.037 15 T CA 1.180 63.242 62.100 -0.063 0.000 1.146 15 T CB -0.448 68.409 68.868 -0.019 0.000 0.865 15 T HN 0.292 nan 8.240 nan 0.000 0.435 16 F N 2.967 122.784 119.950 -0.222 0.000 2.095 16 F HA -0.164 4.358 4.527 -0.007 0.000 0.298 16 F C 2.087 177.743 175.800 -0.238 0.000 1.104 16 F CA 1.486 59.343 58.000 -0.239 0.000 1.232 16 F CB -0.764 38.034 39.000 -0.337 0.000 0.987 16 F HN 0.094 nan 8.300 nan 0.000 0.475 17 N N 0.454 118.713 118.700 -0.734 0.000 2.104 17 N HA -0.181 4.552 4.740 -0.011 0.000 0.190 17 N C 1.887 177.192 175.510 -0.341 0.000 1.024 17 N CA 1.798 54.468 53.050 -0.634 0.000 0.853 17 N CB -0.523 37.716 38.487 -0.413 0.000 1.008 17 N HN 0.380 nan 8.380 nan 0.000 0.424 18 A N -0.050 122.629 122.820 -0.235 0.000 1.933 18 A HA -0.108 4.205 4.320 -0.011 0.000 0.218 18 A C 2.152 179.654 177.584 -0.136 0.000 1.175 18 A CA 1.584 53.539 52.037 -0.137 0.000 0.628 18 A CB -0.560 18.384 19.000 -0.092 0.000 0.814 18 A HN 0.286 nan 8.150 nan 0.000 0.444 19 K N -0.879 119.420 120.400 -0.168 0.000 2.103 19 K HA -0.037 4.277 4.320 -0.011 0.000 0.204 19 K C 1.535 178.070 176.600 -0.109 0.000 1.052 19 K CA 1.263 57.488 56.287 -0.103 0.000 0.945 19 K CB -0.633 31.839 32.500 -0.047 0.000 0.722 19 K HN 0.368 nan 8.250 nan 0.000 0.443 20 F N 1.584 121.295 119.950 -0.399 0.000 2.134 20 F HA -0.202 4.318 4.527 -0.012 0.000 0.299 20 F C 1.418 177.172 175.800 -0.077 0.000 1.097 20 F CA 1.883 59.723 58.000 -0.266 0.000 1.264 20 F CB -0.218 38.435 39.000 -0.580 0.000 1.001 20 F HN 0.112 nan 8.300 nan 0.000 0.479 21 D N -0.148 120.163 120.400 -0.148 0.000 2.144 21 D HA -0.231 4.403 4.640 -0.011 0.000 0.199 21 D C 2.166 178.362 176.300 -0.174 0.000 0.984 21 D CA 1.349 55.258 54.000 -0.152 0.000 0.834 21 D CB -0.539 40.222 40.800 -0.066 0.000 0.955 21 D HN 0.492 nan 8.370 nan 0.000 0.465 22 Q N -0.594 119.133 119.800 -0.121 0.000 2.046 22 Q HA -0.171 4.162 4.340 -0.011 0.000 0.200 22 Q C 2.135 178.085 176.000 -0.084 0.000 0.975 22 Q CA 0.963 56.720 55.803 -0.078 0.000 0.836 22 Q CB -0.256 28.462 28.738 -0.034 0.000 0.896 22 Q HN 0.264 nan 8.270 nan 0.000 0.428 23 F N 0.679 120.495 119.950 -0.223 0.000 2.095 23 F HA -0.189 4.334 4.527 -0.007 0.000 0.298 23 F C 2.432 178.100 175.800 -0.220 0.000 1.104 23 F CA 1.884 59.756 58.000 -0.213 0.000 1.232 23 F CB -0.895 37.946 39.000 -0.266 0.000 0.987 23 F HN 0.106 nan 8.300 nan 0.000 0.475 24 S N -0.046 115.188 115.700 -0.776 0.000 2.382 24 S HA -0.278 4.186 4.470 -0.011 0.000 0.228 24 S C 1.996 176.382 174.600 -0.357 0.000 1.027 24 S CA 1.750 59.533 58.200 -0.695 0.000 0.991 24 S CB -0.854 62.035 63.200 -0.518 0.000 0.823 24 S HN 0.667 nan 8.310 nan 0.000 0.469 25 N N 0.956 119.503 118.700 -0.255 0.000 2.084 25 N HA -0.125 4.609 4.740 -0.011 0.000 0.190 25 N C 1.280 176.709 175.510 -0.135 0.000 1.030 25 N CA 1.951 54.913 53.050 -0.147 0.000 0.849 25 N CB -0.279 38.146 38.487 -0.103 0.000 1.012 25 N HN 0.328 nan 8.380 nan 0.000 0.423 26 D N -0.365 119.944 120.400 -0.151 0.000 2.149 26 D HA -0.172 4.461 4.640 -0.011 0.000 0.198 26 D C 1.546 177.795 176.300 -0.085 0.000 0.990 26 D CA 0.714 54.663 54.000 -0.085 0.000 0.839 26 D CB -0.496 40.289 40.800 -0.025 0.000 0.948 26 D HN 0.343 nan 8.370 nan 0.000 0.460 27 F N 1.899 121.635 119.950 -0.357 0.000 2.134 27 F HA -0.141 4.380 4.527 -0.010 0.000 0.299 27 F C 1.889 177.662 175.800 -0.045 0.000 1.097 27 F CA 1.126 58.988 58.000 -0.230 0.000 1.264 27 F CB -0.142 38.535 39.000 -0.538 0.000 1.001 27 F HN -0.158 nan 8.300 nan 0.000 0.479 28 N N 0.616 119.223 118.700 -0.155 0.000 2.244 28 N HA -0.096 4.637 4.740 -0.011 0.000 0.183 28 N C 1.975 177.380 175.510 -0.174 0.000 1.016 28 N CA 1.185 54.134 53.050 -0.168 0.000 0.866 28 N CB -0.596 37.856 38.487 -0.058 0.000 0.980 28 N HN 0.419 nan 8.380 nan 0.000 0.430 29 A N 0.668 123.416 122.820 -0.118 0.000 1.898 29 A HA -0.126 4.188 4.320 -0.011 0.000 0.216 29 A C 2.050 179.589 177.584 -0.076 0.000 1.181 29 A CA 0.837 52.828 52.037 -0.077 0.000 0.620 29 A CB -0.889 18.089 19.000 -0.036 0.000 0.819 29 A HN 0.304 nan 8.150 nan 0.000 0.442 30 F N 0.990 120.809 119.950 -0.219 0.000 2.126 30 F HA -0.186 4.336 4.527 -0.009 0.000 0.299 30 F C 2.245 177.922 175.800 -0.206 0.000 1.096 30 F CA 1.898 59.771 58.000 -0.211 0.000 1.255 30 F CB -0.426 38.404 39.000 -0.283 0.000 0.997 30 F HN 0.127 nan 8.300 nan 0.000 0.479 31 R N 0.040 120.110 120.500 -0.716 0.000 2.103 31 R HA -0.161 4.173 4.340 -0.011 0.000 0.242 31 R C 2.417 178.515 176.300 -0.337 0.000 1.142 31 R CA 1.717 57.442 56.100 -0.625 0.000 0.960 31 R CB -0.759 29.290 30.300 -0.419 0.000 0.858 31 R HN 0.290 nan 8.270 nan 0.000 0.439 32 S N 0.699 116.261 115.700 -0.231 0.000 2.382 32 S HA -0.119 4.344 4.470 -0.011 0.000 0.228 32 S C 1.244 175.774 174.600 -0.116 0.000 1.027 32 S CA 1.302 59.423 58.200 -0.132 0.000 0.991 32 S CB -0.179 62.965 63.200 -0.092 0.000 0.823 32 S HN 0.298 nan 8.310 nan 0.000 0.469 33 D N 0.613 120.935 120.400 -0.131 0.000 2.144 33 D HA -0.047 4.587 4.640 -0.011 0.000 0.199 33 D C 1.536 177.793 176.300 -0.071 0.000 0.984 33 D CA 0.717 54.677 54.000 -0.066 0.000 0.834 33 D CB -0.326 40.479 40.800 0.009 0.000 0.955 33 D HN 0.365 nan 8.370 nan 0.000 0.465 34 F N 1.444 121.183 119.950 -0.351 0.000 2.146 34 F HA -0.178 4.343 4.527 -0.010 0.000 0.298 34 F C 2.473 178.235 175.800 -0.063 0.000 1.096 34 F CA 1.295 59.156 58.000 -0.232 0.000 1.275 34 F CB -0.189 38.485 39.000 -0.543 0.000 1.008 34 F HN -0.163 nan 8.300 nan 0.000 0.480 35 Q N 0.772 120.505 119.800 -0.112 0.000 2.096 35 Q HA -0.177 4.157 4.340 -0.011 0.000 0.204 35 Q C 2.187 178.093 176.000 -0.157 0.000 0.982 35 Q CA 2.233 57.959 55.803 -0.127 0.000 0.850 35 Q CB -0.644 28.055 28.738 -0.065 0.000 0.901 35 Q HN 0.428 nan 8.270 nan 0.000 0.422 36 A N -0.116 122.641 122.820 -0.105 0.000 1.908 36 A HA -0.167 4.147 4.320 -0.011 0.000 0.218 36 A C 1.992 179.529 177.584 -0.078 0.000 1.181 36 A CA 1.494 53.488 52.037 -0.071 0.000 0.627 36 A CB -1.108 17.876 19.000 -0.026 0.000 0.818 36 A HN 0.643 nan 8.150 nan 0.000 0.445 37 F N 0.798 120.617 119.950 -0.220 0.000 2.102 37 F HA -0.146 4.375 4.527 -0.010 0.000 0.298 37 F C 2.109 177.769 175.800 -0.234 0.000 1.105 37 F CA 2.251 60.115 58.000 -0.225 0.000 1.239 37 F CB -0.355 38.471 39.000 -0.290 0.000 0.991 37 F HN 0.217 nan 8.300 nan 0.000 0.474 38 K N 0.121 120.038 120.400 -0.804 0.000 2.097 38 K HA -0.199 4.115 4.320 -0.011 0.000 0.206 38 K C 1.713 178.076 176.600 -0.394 0.000 1.049 38 K CA 1.994 57.841 56.287 -0.733 0.000 0.933 38 K CB -0.311 31.893 32.500 -0.493 0.000 0.717 38 K HN 0.248 nan 8.250 nan 0.000 0.442 39 D N 0.733 120.967 120.400 -0.276 0.000 2.117 39 D HA -0.158 4.476 4.640 -0.011 0.000 0.197 39 D C 1.557 177.765 176.300 -0.154 0.000 0.987 39 D CA 1.188 55.092 54.000 -0.161 0.000 0.829 39 D CB -0.385 40.348 40.800 -0.111 0.000 0.961 39 D HN 0.283 nan 8.370 nan 0.000 0.460 40 D N -0.699 119.593 120.400 -0.181 0.000 2.144 40 D HA -0.140 4.493 4.640 -0.011 0.000 0.200 40 D C 1.726 177.946 176.300 -0.132 0.000 0.978 40 D CA 0.376 54.305 54.000 -0.118 0.000 0.833 40 D CB -0.216 40.555 40.800 -0.049 0.000 0.961 40 D HN 0.080 nan 8.370 nan 0.000 0.470 41 F N 1.021 120.720 119.950 -0.418 0.000 2.134 41 F HA -0.088 4.433 4.527 -0.010 0.000 0.299 41 F C 2.132 177.886 175.800 -0.077 0.000 1.097 41 F CA 1.544 59.378 58.000 -0.277 0.000 1.264 41 F CB -0.517 38.152 39.000 -0.551 0.000 1.001 41 F HN -0.011 nan 8.300 nan 0.000 0.479 42 A N 0.618 123.339 122.820 -0.164 0.000 1.883 42 A HA -0.266 4.048 4.320 -0.011 0.000 0.217 42 A C 2.355 179.829 177.584 -0.184 0.000 1.186 42 A CA 1.960 53.902 52.037 -0.158 0.000 0.624 42 A CB -0.988 17.965 19.000 -0.079 0.000 0.822 42 A HN 0.479 nan 8.150 nan 0.000 0.444 43 R N -1.302 119.119 120.500 -0.131 0.000 2.112 43 R HA -0.221 4.113 4.340 -0.011 0.000 0.242 43 R C 2.041 178.282 176.300 -0.098 0.000 1.137 43 R CA 2.309 58.358 56.100 -0.086 0.000 0.944 43 R CB -0.620 29.655 30.300 -0.042 0.000 0.857 43 R HN 0.561 nan 8.270 nan 0.000 0.435 44 F N 1.388 121.181 119.950 -0.261 0.000 2.075 44 F HA -0.247 4.274 4.527 -0.011 0.000 0.297 44 F C 2.145 177.786 175.800 -0.265 0.000 1.113 44 F CA 1.950 59.793 58.000 -0.262 0.000 1.218 44 F CB -0.485 38.305 39.000 -0.351 0.000 0.984 44 F HN 0.143 nan 8.300 nan 0.000 0.472 45 N N 0.551 118.767 118.700 -0.807 0.000 2.149 45 N HA -0.221 4.513 4.740 -0.011 0.000 0.188 45 N C 1.740 177.023 175.510 -0.379 0.000 1.019 45 N CA 1.867 54.476 53.050 -0.734 0.000 0.857 45 N CB -0.336 37.832 38.487 -0.532 0.000 0.997 45 N HN 0.553 nan 8.380 nan 0.000 0.426 46 Q N -0.605 119.032 119.800 -0.272 0.000 2.172 46 Q HA 0.043 4.377 4.340 -0.011 0.000 0.200 46 Q C 2.023 177.941 176.000 -0.138 0.000 0.964 46 Q CA 0.622 56.333 55.803 -0.154 0.000 0.855 46 Q CB 0.096 28.768 28.738 -0.110 0.000 0.918 46 Q HN 0.303 nan 8.270 nan 0.000 0.444 47 R N -0.068 120.334 120.500 -0.164 0.000 2.075 47 R HA -0.111 4.223 4.340 -0.011 0.000 0.232 47 R C 2.099 178.342 176.300 -0.095 0.000 1.126 47 R CA 1.011 57.054 56.100 -0.095 0.000 0.963 47 R CB -0.490 29.778 30.300 -0.053 0.000 0.858 47 R HN 0.252 nan 8.270 nan 0.000 0.435 48 F N 2.514 122.228 119.950 -0.394 0.000 2.134 48 F HA -0.220 4.301 4.527 -0.010 0.000 0.299 48 F C 2.070 177.822 175.800 -0.079 0.000 1.097 48 F CA 1.497 59.316 58.000 -0.301 0.000 1.264 48 F CB -0.270 38.346 39.000 -0.640 0.000 1.001 48 F HN -0.010 nan 8.300 nan 0.000 0.479 49 D N 0.261 120.559 120.400 -0.171 0.000 2.116 49 D HA -0.227 4.407 4.640 -0.011 0.000 0.193 49 D C 1.870 178.063 176.300 -0.178 0.000 0.998 49 D CA 1.445 55.349 54.000 -0.160 0.000 0.836 49 D CB -0.307 40.448 40.800 -0.075 0.000 0.951 49 D HN 0.307 nan 8.370 nan 0.000 0.449 50 N N 0.098 118.727 118.700 -0.118 0.000 2.084 50 N HA -0.168 4.566 4.740 -0.011 0.000 0.190 50 N C 1.800 177.262 175.510 -0.079 0.000 1.030 50 N CA 0.529 53.531 53.050 -0.080 0.000 0.849 50 N CB -0.809 37.657 38.487 -0.036 0.000 1.012 50 N HN 0.247 nan 8.380 nan 0.000 0.423 51 F N 1.743 121.573 119.950 -0.199 0.000 2.069 51 F HA -0.174 4.347 4.527 -0.011 0.000 0.298 51 F C 2.243 177.947 175.800 -0.159 0.000 1.113 51 F CA 1.753 59.673 58.000 -0.133 0.000 1.214 51 F CB -0.534 38.354 39.000 -0.187 0.000 0.978 51 F HN 0.050 nan 8.300 nan 0.000 0.474 52 A N -0.434 122.168 122.820 -0.365 0.000 1.908 52 A HA -0.213 4.101 4.320 -0.011 0.000 0.218 52 A C 2.172 179.594 177.584 -0.270 0.000 1.181 52 A CA 2.421 54.224 52.037 -0.389 0.000 0.627 52 A CB -1.514 17.170 19.000 -0.527 0.000 0.818 52 A HN 0.486 nan 8.150 nan 0.000 0.445 53 T N -0.101 114.314 114.554 -0.231 0.000 2.788 53 T HA -0.087 4.257 4.350 -0.011 0.000 0.268 53 T C 1.833 176.402 174.700 -0.218 0.000 1.044 53 T CA 1.455 63.449 62.100 -0.176 0.000 1.139 53 T CB -0.104 68.682 68.868 -0.136 0.000 0.867 53 T HN 0.319 nan 8.240 nan 0.000 0.454 54 K N 0.174 120.401 120.400 -0.287 0.000 2.296 54 K HA 0.093 4.406 4.320 -0.011 0.000 0.200 54 K C 0.966 177.174 176.600 -0.653 0.000 1.048 54 K CA 0.918 56.958 56.287 -0.411 0.000 0.966 54 K CB -0.062 32.199 32.500 -0.398 0.000 0.754 54 K HN 0.507 nan 8.250 nan 0.000 0.466 55 Y N 0.168 120.192 120.300 -0.459 0.000 2.500 55 Y HA 0.192 4.735 4.550 -0.011 0.000 0.246 55 Y C 0.838 176.594 175.900 -0.240 0.000 1.146 55 Y CA -0.493 57.359 58.100 -0.414 0.000 1.230 55 Y CB 0.558 38.594 38.460 -0.708 0.000 1.214 55 Y HN -0.144 nan 8.280 nan 0.000 0.526 56 R N 0.000 120.434 120.500 -0.110 0.000 0.000 56 R HA 0.000 4.334 4.340 -0.011 0.000 0.000 56 R CA 0.000 56.063 56.100 -0.061 0.000 0.000 56 R CB 0.000 30.256 30.300 -0.074 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000