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_B 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 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 S N 0.864 116.600 115.700 0.059 0.000 2.576 2 S HA 0.312 4.779 4.470 -0.005 0.000 0.276 2 S C 0.741 175.405 174.600 0.106 0.000 1.339 2 S CA -0.292 57.946 58.200 0.063 0.000 1.039 2 S CB 0.143 63.376 63.200 0.055 0.000 0.902 2 S HN 0.617 nan 8.310 nan 0.000 0.516 3 N N 2.376 121.126 118.700 0.084 0.000 2.149 3 N HA -0.098 4.639 4.740 -0.005 0.000 0.188 3 N C 2.032 177.634 175.510 0.155 0.000 1.019 3 N CA 1.639 54.760 53.050 0.119 0.000 0.857 3 N CB -1.213 37.315 38.487 0.069 0.000 0.997 3 N HN 0.849 nan 8.380 nan 0.000 0.426 4 A N 1.424 124.308 122.820 0.106 0.000 1.883 4 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 4 A C 2.169 179.818 177.584 0.108 0.000 1.186 4 A CA 1.545 53.638 52.037 0.093 0.000 0.624 4 A CB -0.396 18.642 19.000 0.063 0.000 0.822 4 A HN 0.276 nan 8.150 nan 0.000 0.444 5 K N -1.837 118.634 120.400 0.118 0.000 2.057 5 K HA -0.059 4.258 4.320 -0.005 0.000 0.206 5 K C 1.779 178.474 176.600 0.158 0.000 1.050 5 K CA 1.387 57.743 56.287 0.115 0.000 0.935 5 K CB -0.312 32.247 32.500 0.098 0.000 0.715 5 K HN 0.457 nan 8.250 nan 0.000 0.439 6 F N 2.653 122.661 119.950 0.097 0.000 2.126 6 F HA -0.245 4.279 4.527 -0.005 0.000 0.299 6 F C 1.709 177.603 175.800 0.157 0.000 1.096 6 F CA 1.592 59.684 58.000 0.155 0.000 1.255 6 F CB -0.034 39.032 39.000 0.110 0.000 0.997 6 F HN 0.039 nan 8.300 nan 0.000 0.479 7 D N -0.258 120.269 120.400 0.212 0.000 2.123 7 D HA -0.244 4.393 4.640 -0.005 0.000 0.196 7 D C 2.156 178.467 176.300 0.018 0.000 0.992 7 D CA 1.336 55.403 54.000 0.112 0.000 0.833 7 D CB -0.520 40.344 40.800 0.105 0.000 0.954 7 D HN 0.453 nan 8.370 nan 0.000 0.455 8 Q N -0.689 119.132 119.800 0.035 0.000 2.046 8 Q HA -0.172 4.165 4.340 -0.005 0.000 0.200 8 Q C 2.162 178.155 176.000 -0.013 0.000 0.975 8 Q CA 0.945 56.759 55.803 0.018 0.000 0.836 8 Q CB -0.249 28.516 28.738 0.044 0.000 0.896 8 Q HN 0.259 nan 8.270 nan 0.000 0.428 9 F N 1.421 121.279 119.950 -0.154 0.000 2.095 9 F HA -0.222 4.307 4.527 0.003 0.000 0.298 9 F C 2.413 178.102 175.800 -0.184 0.000 1.104 9 F CA 1.977 59.852 58.000 -0.208 0.000 1.232 9 F CB -0.861 37.918 39.000 -0.367 0.000 0.987 9 F HN 0.218 nan 8.300 nan 0.000 0.475 10 S N -0.917 114.375 115.700 -0.679 0.000 2.383 10 S HA -0.258 4.209 4.470 -0.005 0.000 0.229 10 S C 2.318 176.757 174.600 -0.267 0.000 1.030 10 S CA 1.436 59.312 58.200 -0.540 0.000 1.002 10 S CB -1.336 61.735 63.200 -0.216 0.000 0.829 10 S HN 0.529 nan 8.310 nan 0.000 0.467 11 S N 1.946 117.546 115.700 -0.167 0.000 2.356 11 S HA -0.174 4.293 4.470 -0.005 0.000 0.223 11 S C 1.592 176.139 174.600 -0.089 0.000 1.032 11 S CA 1.590 59.739 58.200 -0.085 0.000 1.005 11 S CB -0.961 62.214 63.200 -0.042 0.000 0.867 11 S HN 0.561 nan 8.310 nan 0.000 0.449 12 D N 0.229 120.564 120.400 -0.110 0.000 2.149 12 D HA -0.084 4.553 4.640 -0.005 0.000 0.198 12 D C 1.518 177.779 176.300 -0.065 0.000 0.990 12 D CA 0.976 54.941 54.000 -0.059 0.000 0.839 12 D CB -0.487 40.312 40.800 -0.002 0.000 0.948 12 D HN 0.527 nan 8.370 nan 0.000 0.460 13 F N 1.292 121.035 119.950 -0.345 0.000 2.206 13 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 13 F C 2.346 178.116 175.800 -0.049 0.000 1.090 13 F CA 1.116 58.980 58.000 -0.226 0.000 1.323 13 F CB -0.003 38.669 39.000 -0.547 0.000 1.028 13 F HN -0.121 nan 8.300 nan 0.000 0.492 14 Q N -0.624 119.130 119.800 -0.077 0.000 2.119 14 Q HA -0.151 4.186 4.340 -0.005 0.000 0.201 14 Q C 2.038 177.960 176.000 -0.130 0.000 0.972 14 Q CA 2.063 57.816 55.803 -0.084 0.000 0.847 14 Q CB -0.256 28.470 28.738 -0.020 0.000 0.903 14 Q HN 0.357 nan 8.270 nan 0.000 0.433 15 T N 0.686 115.186 114.554 -0.090 0.000 2.770 15 T HA -0.134 4.213 4.350 -0.005 0.000 0.263 15 T C 1.343 175.998 174.700 -0.075 0.000 1.039 15 T CA 1.022 63.086 62.100 -0.062 0.000 1.142 15 T CB -0.374 68.481 68.868 -0.021 0.000 0.868 15 T HN 0.297 nan 8.240 nan 0.000 0.435 16 F N 3.155 122.979 119.950 -0.210 0.000 2.095 16 F HA -0.158 4.371 4.527 0.003 0.000 0.298 16 F C 2.110 177.780 175.800 -0.216 0.000 1.104 16 F CA 1.144 59.015 58.000 -0.215 0.000 1.232 16 F CB -0.709 38.110 39.000 -0.302 0.000 0.987 16 F HN 0.015 nan 8.300 nan 0.000 0.475 17 N N 0.869 119.121 118.700 -0.747 0.000 2.094 17 N HA -0.198 4.539 4.740 -0.005 0.000 0.191 17 N C 1.973 177.266 175.510 -0.361 0.000 1.023 17 N CA 1.687 54.338 53.050 -0.665 0.000 0.857 17 N CB -0.671 37.567 38.487 -0.415 0.000 1.013 17 N HN 0.480 nan 8.380 nan 0.000 0.426 18 A N 0.476 123.150 122.820 -0.244 0.000 1.898 18 A HA -0.125 4.192 4.320 -0.005 0.000 0.216 18 A C 2.218 179.724 177.584 -0.131 0.000 1.181 18 A CA 1.612 53.567 52.037 -0.137 0.000 0.620 18 A CB -0.427 18.519 19.000 -0.091 0.000 0.819 18 A HN 0.228 nan 8.150 nan 0.000 0.442 19 K N -0.886 119.420 120.400 -0.156 0.000 2.097 19 K HA -0.091 4.226 4.320 -0.005 0.000 0.206 19 K C 1.548 178.083 176.600 -0.108 0.000 1.049 19 K CA 1.492 57.720 56.287 -0.098 0.000 0.933 19 K CB -0.586 31.890 32.500 -0.040 0.000 0.717 19 K HN 0.401 nan 8.250 nan 0.000 0.442 20 F N 1.390 121.110 119.950 -0.383 0.000 2.146 20 F HA -0.174 4.348 4.527 -0.009 0.000 0.298 20 F C 1.474 177.229 175.800 -0.075 0.000 1.096 20 F CA 1.762 59.605 58.000 -0.262 0.000 1.275 20 F CB -0.176 38.472 39.000 -0.587 0.000 1.008 20 F HN 0.103 nan 8.300 nan 0.000 0.480 21 D N -0.071 120.261 120.400 -0.113 0.000 2.123 21 D HA -0.233 4.403 4.640 -0.005 0.000 0.196 21 D C 2.117 178.321 176.300 -0.160 0.000 0.992 21 D CA 1.409 55.340 54.000 -0.115 0.000 0.833 21 D CB -0.561 40.209 40.800 -0.050 0.000 0.954 21 D HN 0.382 nan 8.370 nan 0.000 0.455 22 Q N -0.417 119.312 119.800 -0.117 0.000 2.050 22 Q HA -0.161 4.176 4.340 -0.005 0.000 0.202 22 Q C 2.008 177.948 176.000 -0.100 0.000 0.980 22 Q CA 1.151 56.904 55.803 -0.083 0.000 0.840 22 Q CB -0.429 28.286 28.738 -0.040 0.000 0.898 22 Q HN 0.295 nan 8.270 nan 0.000 0.424 23 F N 0.117 119.922 119.950 -0.241 0.000 2.126 23 F HA -0.206 4.316 4.527 -0.009 0.000 0.299 23 F C 2.366 178.020 175.800 -0.244 0.000 1.096 23 F CA 1.886 59.741 58.000 -0.243 0.000 1.255 23 F CB -1.009 37.795 39.000 -0.326 0.000 0.997 23 F HN 0.150 nan 8.300 nan 0.000 0.479 24 S N 0.372 115.607 115.700 -0.775 0.000 2.382 24 S HA -0.210 4.257 4.470 -0.005 0.000 0.228 24 S C 1.970 176.365 174.600 -0.343 0.000 1.027 24 S CA 1.669 59.467 58.200 -0.670 0.000 0.991 24 S CB -0.588 62.341 63.200 -0.452 0.000 0.823 24 S HN 0.545 nan 8.310 nan 0.000 0.469 25 N N 1.927 120.482 118.700 -0.241 0.000 2.120 25 N HA -0.070 4.667 4.740 -0.005 0.000 0.188 25 N C 1.321 176.753 175.510 -0.131 0.000 1.024 25 N CA 1.541 54.509 53.050 -0.138 0.000 0.852 25 N CB -0.781 37.649 38.487 -0.096 0.000 1.003 25 N HN 0.479 nan 8.380 nan 0.000 0.424 26 D N 0.058 120.364 120.400 -0.156 0.000 2.149 26 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 26 D C 1.728 177.969 176.300 -0.097 0.000 0.990 26 D CA 0.536 54.480 54.000 -0.094 0.000 0.839 26 D CB -0.430 40.349 40.800 -0.034 0.000 0.948 26 D HN 0.224 nan 8.370 nan 0.000 0.460 27 F N 1.725 121.465 119.950 -0.350 0.000 2.146 27 F HA -0.113 4.409 4.527 -0.008 0.000 0.298 27 F C 1.842 177.618 175.800 -0.041 0.000 1.096 27 F CA 1.305 59.175 58.000 -0.217 0.000 1.275 27 F CB -0.339 38.366 39.000 -0.491 0.000 1.008 27 F HN -0.101 nan 8.300 nan 0.000 0.480 28 N N 0.025 118.670 118.700 -0.092 0.000 2.166 28 N HA -0.172 4.565 4.740 -0.005 0.000 0.186 28 N C 1.964 177.381 175.510 -0.156 0.000 1.019 28 N CA 0.931 53.917 53.050 -0.107 0.000 0.856 28 N CB -0.317 38.148 38.487 -0.036 0.000 0.993 28 N HN 0.381 nan 8.380 nan 0.000 0.426 29 A N 0.864 123.615 122.820 -0.115 0.000 1.898 29 A HA -0.135 4.182 4.320 -0.005 0.000 0.216 29 A C 1.938 179.467 177.584 -0.092 0.000 1.181 29 A CA 0.854 52.843 52.037 -0.081 0.000 0.620 29 A CB -0.802 18.174 19.000 -0.039 0.000 0.819 29 A HN 0.399 nan 8.150 nan 0.000 0.442 30 F N 0.867 120.675 119.950 -0.237 0.000 2.095 30 F HA -0.170 4.353 4.527 -0.007 0.000 0.298 30 F C 2.224 177.884 175.800 -0.235 0.000 1.104 30 F CA 1.995 59.850 58.000 -0.241 0.000 1.232 30 F CB -0.491 38.300 39.000 -0.349 0.000 0.987 30 F HN 0.208 nan 8.300 nan 0.000 0.475 31 R N -0.121 119.915 120.500 -0.774 0.000 2.091 31 R HA -0.196 4.141 4.340 -0.005 0.000 0.238 31 R C 2.648 178.739 176.300 -0.349 0.000 1.136 31 R CA 1.667 57.371 56.100 -0.659 0.000 0.959 31 R CB -0.758 29.305 30.300 -0.396 0.000 0.856 31 R HN 0.425 nan 8.270 nan 0.000 0.437 32 S N 0.253 115.806 115.700 -0.244 0.000 2.356 32 S HA -0.157 4.310 4.470 -0.005 0.000 0.223 32 S C 1.287 175.807 174.600 -0.134 0.000 1.032 32 S CA 1.720 59.835 58.200 -0.141 0.000 1.005 32 S CB -0.312 62.829 63.200 -0.098 0.000 0.867 32 S HN 0.386 nan 8.310 nan 0.000 0.449 33 D N 0.371 120.679 120.400 -0.153 0.000 2.123 33 D HA -0.099 4.537 4.640 -0.005 0.000 0.196 33 D C 1.543 177.782 176.300 -0.101 0.000 0.992 33 D CA 1.099 55.045 54.000 -0.090 0.000 0.833 33 D CB -0.573 40.212 40.800 -0.024 0.000 0.954 33 D HN 0.516 nan 8.370 nan 0.000 0.455 34 F N 1.504 121.230 119.950 -0.373 0.000 2.113 34 F HA -0.148 4.376 4.527 -0.006 0.000 0.297 34 F C 2.410 178.166 175.800 -0.074 0.000 1.103 34 F CA 1.393 59.237 58.000 -0.259 0.000 1.248 34 F CB -0.166 38.487 39.000 -0.577 0.000 0.999 34 F HN -0.098 nan 8.300 nan 0.000 0.475 35 Q N -0.081 119.641 119.800 -0.130 0.000 2.124 35 Q HA -0.189 4.148 4.340 -0.005 0.000 0.202 35 Q C 2.445 178.334 176.000 -0.185 0.000 0.977 35 Q CA 1.451 57.171 55.803 -0.139 0.000 0.850 35 Q CB -0.504 28.202 28.738 -0.054 0.000 0.901 35 Q HN 0.539 nan 8.270 nan 0.000 0.429 36 A N 0.670 123.410 122.820 -0.134 0.000 1.898 36 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 36 A C 1.850 179.365 177.584 -0.115 0.000 1.181 36 A CA 1.111 53.090 52.037 -0.097 0.000 0.620 36 A CB -0.752 18.217 19.000 -0.051 0.000 0.819 36 A HN 0.473 nan 8.150 nan 0.000 0.442 37 F N 0.972 120.773 119.950 -0.248 0.000 2.095 37 F HA -0.172 4.352 4.527 -0.006 0.000 0.298 37 F C 2.093 177.745 175.800 -0.246 0.000 1.104 37 F CA 2.266 60.118 58.000 -0.246 0.000 1.232 37 F CB -0.334 38.475 39.000 -0.318 0.000 0.987 37 F HN 0.215 nan 8.300 nan 0.000 0.475 38 K N 0.052 119.957 120.400 -0.826 0.000 2.063 38 K HA -0.212 4.105 4.320 -0.005 0.000 0.208 38 K C 1.706 178.067 176.600 -0.398 0.000 1.048 38 K CA 2.027 57.883 56.287 -0.718 0.000 0.928 38 K CB -0.358 31.859 32.500 -0.472 0.000 0.713 38 K HN 0.266 nan 8.250 nan 0.000 0.442 39 D N 0.678 120.909 120.400 -0.281 0.000 2.144 39 D HA -0.138 4.499 4.640 -0.005 0.000 0.200 39 D C 1.553 177.760 176.300 -0.154 0.000 0.978 39 D CA 1.012 54.915 54.000 -0.162 0.000 0.833 39 D CB -0.322 40.410 40.800 -0.113 0.000 0.961 39 D HN 0.280 nan 8.370 nan 0.000 0.470 40 D N -0.460 119.826 120.400 -0.189 0.000 2.117 40 D HA -0.161 4.475 4.640 -0.005 0.000 0.197 40 D C 1.766 177.987 176.300 -0.132 0.000 0.987 40 D CA 0.502 54.428 54.000 -0.124 0.000 0.829 40 D CB -0.239 40.525 40.800 -0.059 0.000 0.961 40 D HN 0.100 nan 8.370 nan 0.000 0.460 41 F N 0.888 120.599 119.950 -0.398 0.000 2.134 41 F HA -0.079 4.445 4.527 -0.005 0.000 0.299 41 F C 2.168 177.928 175.800 -0.067 0.000 1.097 41 F CA 1.583 59.435 58.000 -0.246 0.000 1.264 41 F CB -0.401 38.294 39.000 -0.507 0.000 1.001 41 F HN -0.002 nan 8.300 nan 0.000 0.479 42 A N 0.431 123.195 122.820 -0.093 0.000 1.933 42 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 42 A C 2.346 179.837 177.584 -0.156 0.000 1.175 42 A CA 1.791 53.768 52.037 -0.101 0.000 0.628 42 A CB -0.862 18.109 19.000 -0.048 0.000 0.814 42 A HN 0.490 nan 8.150 nan 0.000 0.444 43 R N -1.481 118.944 120.500 -0.125 0.000 2.075 43 R HA -0.124 4.213 4.340 -0.005 0.000 0.232 43 R C 2.009 178.248 176.300 -0.101 0.000 1.126 43 R CA 1.690 57.734 56.100 -0.093 0.000 0.963 43 R CB -0.480 29.787 30.300 -0.056 0.000 0.858 43 R HN 0.529 nan 8.270 nan 0.000 0.435 44 F N 1.663 121.449 119.950 -0.273 0.000 2.095 44 F HA -0.265 4.259 4.527 -0.005 0.000 0.298 44 F C 2.087 177.719 175.800 -0.281 0.000 1.104 44 F CA 1.785 59.608 58.000 -0.295 0.000 1.232 44 F CB -0.368 38.377 39.000 -0.425 0.000 0.987 44 F HN 0.110 nan 8.300 nan 0.000 0.475 45 N N 0.826 119.084 118.700 -0.738 0.000 2.104 45 N HA -0.250 4.487 4.740 -0.005 0.000 0.190 45 N C 1.792 177.085 175.510 -0.361 0.000 1.024 45 N CA 1.952 54.615 53.050 -0.644 0.000 0.853 45 N CB -0.391 37.881 38.487 -0.359 0.000 1.008 45 N HN 0.678 nan 8.380 nan 0.000 0.424 46 Q N 0.021 119.669 119.800 -0.252 0.000 2.119 46 Q HA -0.020 4.317 4.340 -0.005 0.000 0.201 46 Q C 2.020 177.927 176.000 -0.156 0.000 0.972 46 Q CA 1.187 56.897 55.803 -0.156 0.000 0.847 46 Q CB -0.351 28.324 28.738 -0.106 0.000 0.903 46 Q HN 0.200 nan 8.270 nan 0.000 0.433 47 R N -0.367 120.023 120.500 -0.183 0.000 2.081 47 R HA -0.084 4.253 4.340 -0.005 0.000 0.235 47 R C 2.048 178.258 176.300 -0.151 0.000 1.131 47 R CA 1.579 57.602 56.100 -0.129 0.000 0.960 47 R CB -0.406 29.849 30.300 -0.076 0.000 0.856 47 R HN 0.313 nan 8.270 nan 0.000 0.436 48 F N 2.078 121.765 119.950 -0.437 0.000 2.146 48 F HA -0.166 4.358 4.527 -0.005 0.000 0.298 48 F C 1.631 177.353 175.800 -0.129 0.000 1.096 48 F CA 1.488 59.284 58.000 -0.339 0.000 1.275 48 F CB -0.112 38.488 39.000 -0.666 0.000 1.008 48 F HN -0.078 nan 8.300 nan 0.000 0.480 49 D N 0.164 120.446 120.400 -0.198 0.000 2.123 49 D HA -0.245 4.392 4.640 -0.005 0.000 0.196 49 D C 1.927 178.100 176.300 -0.211 0.000 0.992 49 D CA 1.625 55.512 54.000 -0.188 0.000 0.833 49 D CB -0.671 40.078 40.800 -0.086 0.000 0.954 49 D HN 0.389 nan 8.370 nan 0.000 0.455 50 N N -0.426 118.184 118.700 -0.151 0.000 2.188 50 N HA -0.167 4.570 4.740 -0.005 0.000 0.184 50 N C 1.623 177.069 175.510 -0.106 0.000 1.018 50 N CA 0.704 53.693 53.050 -0.101 0.000 0.858 50 N CB -0.286 38.168 38.487 -0.055 0.000 0.989 50 N HN 0.079 nan 8.380 nan 0.000 0.426 51 F N 0.928 120.700 119.950 -0.297 0.000 2.084 51 F HA 0.104 4.628 4.527 -0.005 0.000 0.296 51 F C 2.187 177.761 175.800 -0.376 0.000 1.111 51 F CA 1.513 59.324 58.000 -0.315 0.000 1.224 51 F CB -0.893 37.868 39.000 -0.398 0.000 0.991 51 F HN 0.104 nan 8.300 nan 0.000 0.471 52 A N -0.328 122.068 122.820 -0.707 0.000 1.940 52 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 52 A C 2.183 179.545 177.584 -0.369 0.000 1.176 52 A CA 2.312 53.938 52.037 -0.685 0.000 0.631 52 A CB -1.540 17.050 19.000 -0.684 0.000 0.814 52 A HN 0.479 nan 8.150 nan 0.000 0.446 53 T N 0.118 114.510 114.554 -0.270 0.000 2.759 53 T HA -0.146 4.201 4.350 -0.005 0.000 0.269 53 T C 1.708 176.332 174.700 -0.127 0.000 1.042 53 T CA 1.822 63.830 62.100 -0.154 0.000 1.140 53 T CB -0.229 68.569 68.868 -0.117 0.000 0.864 53 T HN 0.594 nan 8.240 nan 0.000 0.455 54 K N -0.229 120.086 120.400 -0.141 0.000 2.486 54 K HA 0.037 4.354 4.320 -0.005 0.000 0.194 54 K C 1.094 177.657 176.600 -0.061 0.000 1.033 54 K CA 0.579 56.816 56.287 -0.082 0.000 1.004 54 K CB 0.048 32.520 32.500 -0.047 0.000 0.798 54 K HN 0.388 nan 8.250 nan 0.000 0.495 55 Y N 1.071 121.153 120.300 -0.364 0.000 2.462 55 Y HA 0.129 4.676 4.550 -0.005 0.000 0.261 55 Y C 0.740 176.531 175.900 -0.182 0.000 1.146 55 Y CA -0.439 57.482 58.100 -0.300 0.000 1.283 55 Y CB 0.165 38.377 38.460 -0.412 0.000 1.090 55 Y HN -0.109 nan 8.280 nan 0.000 0.526 56 R N 0.000 120.473 120.500 -0.045 0.000 0.000 56 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 56 R CA 0.000 56.070 56.100 -0.050 0.000 0.000 56 R CB 0.000 30.272 30.300 -0.047 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000