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 1un6_1_D DATA FIRST_RESID 133 DATA SEQUENCE LPYECPHEGC DKRFSLPSRL KRHEKVHAGY PCKKDDSCSF VGKTWTLYLK DATA SEQUENCE HVAECHQD 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 133 L HA 0.000 nan 4.340 nan 0.000 0.249 133 L C 0.000 176.880 176.870 0.016 0.000 1.165 133 L CA 0.000 54.856 54.840 0.027 0.000 0.813 133 L CB 0.000 42.066 42.059 0.012 0.000 0.961 134 P HA -0.055 nan 4.420 nan 0.000 0.204 134 P C 0.260 177.524 177.300 -0.060 0.000 1.215 134 P CA 0.722 63.760 63.100 -0.103 0.000 0.908 134 P CB -0.037 31.488 31.700 -0.292 0.000 0.738 135 Y N 1.877 122.241 120.300 0.106 0.000 2.725 135 Y HA -0.090 4.460 4.550 0.000 0.000 0.408 135 Y C 1.282 177.300 175.900 0.196 0.000 1.367 135 Y CA 0.588 58.786 58.100 0.163 0.000 1.794 135 Y CB -1.181 37.406 38.460 0.212 0.000 1.220 135 Y HN 0.200 nan 8.280 nan 0.000 0.477 136 E N 2.204 122.540 120.200 0.226 0.000 2.242 136 E HA 0.273 4.623 4.350 0.000 0.000 0.275 136 E C -0.718 176.038 176.600 0.260 0.000 1.002 136 E CA -0.991 55.519 56.400 0.183 0.000 0.841 136 E CB 1.027 30.776 29.700 0.082 0.000 1.109 136 E HN 0.683 nan 8.360 nan 0.000 0.394 137 C N 6.220 125.696 119.300 0.292 0.000 2.627 137 C HA 0.246 4.706 4.460 0.000 0.000 0.404 137 C C -0.959 174.133 174.990 0.170 0.000 1.340 137 C CA -1.546 57.676 59.018 0.340 0.000 1.758 137 C CB -0.021 28.017 27.740 0.497 0.000 2.501 137 C HN 0.659 nan 8.230 nan 0.000 0.588 138 P HA -0.091 nan 4.420 nan 0.000 0.239 138 P C 0.081 177.250 177.300 -0.217 0.000 1.184 138 P CA 1.004 64.038 63.100 -0.109 0.000 0.760 138 P CB -0.161 31.443 31.700 -0.160 0.000 0.884 139 H N 0.557 119.529 119.070 -0.164 0.000 2.505 139 H HA 0.195 4.751 4.556 0.000 0.000 0.351 139 H C 0.563 175.763 175.328 -0.213 0.000 1.151 139 H CA -0.362 55.545 56.048 -0.235 0.000 1.339 139 H CB 0.777 30.202 29.762 -0.561 0.000 1.483 139 H HN -0.117 nan 8.280 nan 0.000 0.558 140 E N 1.732 121.597 120.200 -0.559 0.000 2.408 140 E HA 0.087 4.437 4.350 0.000 0.000 0.259 140 E C 0.983 177.564 176.600 -0.032 0.000 1.110 140 E CA 0.743 56.978 56.400 -0.275 0.000 0.929 140 E CB 0.490 29.999 29.700 -0.319 0.000 0.971 140 E HN 1.016 nan 8.360 nan 0.000 0.438 141 G N 1.024 109.815 108.800 -0.015 0.000 2.205 141 G HA2 -0.342 3.618 3.960 0.000 0.000 0.269 141 G HA3 -0.342 3.618 3.960 0.000 0.000 0.269 141 G C 0.239 175.189 174.900 0.083 0.000 0.977 141 G CA 0.594 45.719 45.100 0.043 0.000 0.652 141 G HN 0.593 nan 8.290 nan 0.000 0.539 142 C N 0.489 119.849 119.300 0.100 0.000 2.355 142 C HA 0.741 5.201 4.460 0.000 0.000 0.332 142 C C 0.053 175.106 174.990 0.104 0.000 1.255 142 C CA -0.538 58.568 59.018 0.147 0.000 1.792 142 C CB 1.483 29.363 27.740 0.235 0.000 2.300 142 C HN 0.359 nan 8.230 nan 0.000 0.515 143 D N 3.204 123.657 120.400 0.088 0.000 2.908 143 D HA 0.172 4.812 4.640 0.000 0.000 0.361 143 D C -0.461 175.835 176.300 -0.006 0.000 1.416 143 D CA -0.001 54.022 54.000 0.039 0.000 0.796 143 D CB 0.446 41.253 40.800 0.013 0.000 1.185 143 D HN 0.625 nan 8.370 nan 0.000 0.451 144 K N 1.151 121.552 120.400 0.002 0.000 2.172 144 K HA 0.420 4.740 4.320 0.000 0.000 0.276 144 K C 0.555 176.928 176.600 -0.379 0.000 1.013 144 K CA -0.667 55.491 56.287 -0.214 0.000 0.913 144 K CB 1.798 34.154 32.500 -0.240 0.000 1.055 144 K HN -0.085 nan 8.250 nan 0.000 0.461 145 R N 1.977 122.116 120.500 -0.602 0.000 2.875 145 R HA 0.612 4.952 4.340 0.000 0.000 0.251 145 R C -0.360 175.316 176.300 -1.041 0.000 1.123 145 R CA -0.671 55.133 56.100 -0.493 0.000 1.064 145 R CB 0.276 30.461 30.300 -0.192 0.000 1.205 145 R HN 0.470 nan 8.270 nan 0.000 0.503 146 F N -1.804 118.198 119.950 0.087 0.000 2.789 146 F HA 0.245 4.772 4.527 -0.000 0.000 0.319 146 F C 0.919 176.819 175.800 0.166 0.000 1.168 146 F CA -0.722 57.323 58.000 0.075 0.000 0.934 146 F CB 1.598 40.615 39.000 0.030 0.000 1.375 146 F HN 0.604 nan 8.300 nan 0.000 0.480 147 S N -0.505 115.380 115.700 0.310 0.000 2.520 147 S HA 0.444 4.914 4.470 0.000 0.000 0.219 147 S C -0.436 174.257 174.600 0.154 0.000 1.028 147 S CA 0.079 58.438 58.200 0.265 0.000 0.921 147 S CB 0.347 63.639 63.200 0.154 0.000 0.844 147 S HN 0.253 nan 8.310 nan 0.000 0.495 148 L N 3.002 124.200 121.223 -0.041 0.000 2.381 148 L HA 0.549 4.889 4.340 0.000 0.000 0.274 148 L C -1.824 174.733 176.870 -0.522 0.000 0.988 148 L CA -2.157 52.526 54.840 -0.262 0.000 0.824 148 L CB 1.780 43.775 42.059 -0.106 0.000 1.263 148 L HN -0.149 nan 8.230 nan 0.000 0.410 149 P HA -0.199 nan 4.420 nan 0.000 0.218 149 P C 1.134 178.267 177.300 -0.278 0.000 1.146 149 P CA 1.558 64.289 63.100 -0.615 0.000 0.813 149 P CB 0.337 31.805 31.700 -0.388 0.000 0.778 150 S N 0.174 115.746 115.700 -0.215 0.000 2.383 150 S HA -0.095 4.375 4.470 0.000 0.000 0.227 150 S C 2.136 176.642 174.600 -0.156 0.000 1.026 150 S CA 0.487 58.606 58.200 -0.135 0.000 0.981 150 S CB -0.888 62.257 63.200 -0.093 0.000 0.818 150 S HN 0.148 nan 8.310 nan 0.000 0.472 151 R N 0.620 120.999 120.500 -0.202 0.000 2.066 151 R HA 0.088 4.428 4.340 0.000 0.000 0.232 151 R C 2.452 178.445 176.300 -0.511 0.000 1.131 151 R CA 1.302 57.239 56.100 -0.272 0.000 0.955 151 R CB -0.868 29.319 30.300 -0.188 0.000 0.851 151 R HN 0.393 nan 8.270 nan 0.000 0.432 152 L N 1.820 122.701 121.223 -0.571 0.000 2.012 152 L HA -0.168 4.172 4.340 0.000 0.000 0.210 152 L C 1.975 178.740 176.870 -0.175 0.000 1.073 152 L CA 1.883 56.406 54.840 -0.529 0.000 0.748 152 L CB -0.277 41.705 42.059 -0.128 0.000 0.891 152 L HN -0.062 nan 8.230 nan 0.000 0.431 153 K N -0.338 119.999 120.400 -0.106 0.000 2.152 153 K HA -0.195 4.125 4.320 0.000 0.000 0.206 153 K C 2.314 178.897 176.600 -0.028 0.000 1.048 153 K CA 1.340 57.617 56.287 -0.018 0.000 0.933 153 K CB -0.378 32.114 32.500 -0.015 0.000 0.721 153 K HN 0.422 nan 8.250 nan 0.000 0.447 154 R N -0.106 120.348 120.500 -0.077 0.000 2.075 154 R HA -0.114 4.226 4.340 0.000 0.000 0.226 154 R C 2.242 178.509 176.300 -0.055 0.000 1.114 154 R CA 1.126 57.190 56.100 -0.061 0.000 0.972 154 R CB -0.199 30.058 30.300 -0.072 0.000 0.869 154 R HN 0.231 nan 8.270 nan 0.000 0.437 155 H N 1.041 119.987 119.070 -0.208 0.000 2.387 155 H HA -0.061 4.495 4.556 0.000 0.000 0.299 155 H C 1.254 176.537 175.328 -0.074 0.000 1.090 155 H CA 2.077 58.017 56.048 -0.180 0.000 1.332 155 H CB 0.025 29.568 29.762 -0.365 0.000 1.386 155 H HN 0.293 nan 8.280 nan 0.000 0.516 156 E N 0.164 120.303 120.200 -0.101 0.000 2.463 156 E HA -0.164 4.186 4.350 0.000 0.000 0.201 156 E C 1.802 178.356 176.600 -0.078 0.000 1.045 156 E CA 0.550 56.941 56.400 -0.015 0.000 0.872 156 E CB 0.001 29.801 29.700 0.168 0.000 0.797 156 E HN 0.499 nan 8.360 nan 0.000 0.538 157 K N 0.923 121.254 120.400 -0.115 0.000 2.362 157 K HA -0.074 4.246 4.320 0.000 0.000 0.200 157 K C 0.971 177.469 176.600 -0.171 0.000 1.046 157 K CA 0.375 56.601 56.287 -0.102 0.000 0.952 157 K CB 0.261 32.718 32.500 -0.073 0.000 0.753 157 K HN -0.105 nan 8.250 nan 0.000 0.466 158 V N 0.561 120.290 119.914 -0.308 0.000 4.410 158 V HA -0.054 4.066 4.120 0.000 0.000 0.268 158 V C 1.056 176.922 176.094 -0.380 0.000 1.081 158 V CA 0.270 62.332 62.300 -0.396 0.000 0.733 158 V CB 0.037 31.486 31.823 -0.623 0.000 1.170 158 V HN 0.487 nan 8.190 nan 0.000 0.374 159 H N -0.387 118.484 119.070 -0.332 0.000 5.221 159 H HA -0.310 4.246 4.556 0.000 0.000 0.095 159 H C 0.964 176.098 175.328 -0.322 0.000 0.582 159 H CA 2.040 57.807 56.048 -0.469 0.000 1.154 159 H CB -1.625 27.640 29.762 -0.828 0.000 0.672 159 H HN 1.748 nan 8.280 nan 0.000 0.585 160 A N 0.143 122.868 122.820 -0.159 0.000 1.740 160 A HA 0.133 4.453 4.320 0.000 0.000 0.325 160 A C 1.249 178.688 177.584 -0.242 0.000 1.042 160 A CA 1.496 53.445 52.037 -0.147 0.000 0.567 160 A CB -1.397 17.546 19.000 -0.095 0.000 1.864 160 A HN 1.493 nan 8.150 nan 0.000 0.275 161 G N 1.679 110.302 108.800 -0.295 0.000 2.712 161 G HA2 0.228 4.188 3.960 0.000 0.000 0.862 161 G HA3 0.228 4.188 3.960 0.000 0.000 0.862 161 G C -0.053 174.439 174.900 -0.679 0.000 1.215 161 G CA 0.921 45.704 45.100 -0.529 0.000 1.437 161 G HN 1.543 nan 8.290 nan 0.000 0.829 162 Y N 0.258 120.524 120.300 -0.056 0.000 2.331 162 Y HA 0.446 4.996 4.550 0.000 0.000 0.338 162 Y C -1.732 174.021 175.900 -0.246 0.000 0.992 162 Y CA -2.609 55.361 58.100 -0.217 0.000 1.121 162 Y CB 1.922 40.117 38.460 -0.442 0.000 1.184 162 Y HN 0.276 nan 8.280 nan 0.000 0.469 163 P HA 0.028 nan 4.420 nan 0.000 0.282 163 P C -0.050 177.302 177.300 0.086 0.000 1.262 163 P CA -0.343 62.755 63.100 -0.003 0.000 0.773 163 P CB 1.194 32.900 31.700 0.009 0.000 0.879 164 C N 6.315 125.738 119.300 0.205 0.000 3.060 164 C HA 0.039 4.499 4.460 0.000 0.000 0.409 164 C C 1.327 176.438 174.990 0.202 0.000 1.128 164 C CA -0.219 59.004 59.018 0.342 0.000 1.170 164 C CB -2.229 25.761 27.740 0.416 0.000 1.762 164 C HN 0.441 nan 8.230 nan 0.000 0.586 165 K N 3.020 123.519 120.400 0.165 0.000 3.025 165 K HA 0.027 4.347 4.320 0.000 0.000 0.260 165 K C 0.835 177.477 176.600 0.069 0.000 1.023 165 K CA 0.132 56.476 56.287 0.094 0.000 1.194 165 K CB -0.016 32.526 32.500 0.070 0.000 1.094 165 K HN 0.600 nan 8.250 nan 0.000 0.460 166 K N 0.766 121.199 120.400 0.055 0.000 2.836 166 K HA 0.041 4.361 4.320 0.000 0.000 0.300 166 K C -0.556 175.975 176.600 -0.114 0.000 1.004 166 K CA -0.632 55.626 56.287 -0.048 0.000 1.140 166 K CB 0.220 32.657 32.500 -0.105 0.000 1.458 166 K HN -0.068 nan 8.250 nan 0.000 0.550 167 D N 1.224 121.464 120.400 -0.267 0.000 2.660 167 D HA -0.076 4.564 4.640 0.000 0.000 0.253 167 D C -1.006 175.224 176.300 -0.117 0.000 1.256 167 D CA 0.475 54.345 54.000 -0.217 0.000 0.914 167 D CB -0.249 40.353 40.800 -0.330 0.000 1.137 167 D HN 0.241 nan 8.370 nan 0.000 0.542 168 D N 2.405 122.778 120.400 -0.045 0.000 2.383 168 D HA 0.132 4.772 4.640 0.000 0.000 0.275 168 D C 0.540 176.848 176.300 0.014 0.000 1.344 168 D CA 0.555 54.556 54.000 0.001 0.000 0.984 168 D CB 0.233 41.037 40.800 0.007 0.000 1.104 168 D HN 0.361 nan 8.370 nan 0.000 0.524 169 S N -0.194 115.532 115.700 0.043 0.000 2.210 169 S HA -0.067 4.403 4.470 0.000 0.000 0.182 169 S C 0.348 175.010 174.600 0.102 0.000 0.786 169 S CA -0.647 57.588 58.200 0.059 0.000 1.744 169 S CB -0.738 62.489 63.200 0.046 0.000 1.206 169 S HN 0.532 nan 8.310 nan 0.000 0.528 170 C N 3.460 122.846 119.300 0.142 0.000 2.398 170 C HA 0.871 5.331 4.460 0.000 0.000 0.364 170 C C 1.500 176.610 174.990 0.200 0.000 1.219 170 C CA 0.512 59.665 59.018 0.225 0.000 2.312 170 C CB 1.322 29.289 27.740 0.378 0.000 2.428 170 C HN 0.910 nan 8.230 nan 0.000 0.564 171 S N 2.703 118.531 115.700 0.213 0.000 2.843 171 S HA 0.263 4.733 4.470 0.000 0.000 0.249 171 S C -0.545 174.204 174.600 0.248 0.000 1.047 171 S CA -0.324 57.984 58.200 0.180 0.000 1.042 171 S CB -0.230 63.044 63.200 0.123 0.000 0.936 171 S HN 0.741 nan 8.310 nan 0.000 0.531 172 F N 2.715 122.735 119.950 0.116 0.000 2.391 172 F HA 0.663 5.190 4.527 -0.000 0.000 0.359 172 F C -0.730 175.147 175.800 0.129 0.000 1.122 172 F CA -1.851 56.171 58.000 0.037 0.000 1.120 172 F CB 1.240 40.106 39.000 -0.223 0.000 1.142 172 F HN 0.005 nan 8.300 nan 0.000 0.483 173 V N 6.363 126.232 119.914 -0.076 0.000 2.347 173 V HA 0.453 4.573 4.120 0.000 0.000 0.280 173 V C 0.695 176.484 176.094 -0.509 0.000 1.021 173 V CA -0.745 61.408 62.300 -0.246 0.000 0.847 173 V CB 1.028 32.828 31.823 -0.039 0.000 0.990 173 V HN 0.963 nan 8.190 nan 0.000 0.444 174 G N 4.055 112.505 108.800 -0.583 0.000 2.361 174 G HA2 0.210 4.170 3.960 0.000 0.000 0.260 174 G HA3 0.210 4.170 3.960 0.000 0.000 0.260 174 G C 0.833 175.752 174.900 0.032 0.000 1.261 174 G CA -0.450 44.494 45.100 -0.259 0.000 0.897 174 G HN 0.665 nan 8.290 nan 0.000 0.499 175 K N 0.833 121.318 120.400 0.140 0.000 2.211 175 K HA -0.020 4.300 4.320 0.000 0.000 0.203 175 K C 1.260 177.922 176.600 0.103 0.000 1.050 175 K CA 0.857 57.195 56.287 0.084 0.000 0.945 175 K CB -0.113 32.456 32.500 0.115 0.000 0.732 175 K HN 0.533 nan 8.250 nan 0.000 0.451 176 T N -2.369 112.345 114.554 0.267 0.000 2.868 176 T HA 0.174 4.524 4.350 0.000 0.000 0.306 176 T C -0.187 174.919 174.700 0.676 0.000 1.224 176 T CA -0.872 61.490 62.100 0.437 0.000 1.012 176 T CB 0.746 69.791 68.868 0.295 0.000 1.221 176 T HN 0.295 nan 8.240 nan 0.000 0.499 177 W N 2.379 123.989 121.300 0.517 0.000 2.338 177 W HA -0.188 4.472 4.660 -0.000 0.000 0.304 177 W C 1.469 178.116 176.519 0.213 0.000 1.212 177 W CA 1.913 59.372 57.345 0.191 0.000 1.264 177 W CB -0.344 29.100 29.460 -0.026 0.000 1.142 177 W HN 0.787 nan 8.180 nan 0.000 0.512 178 T N 1.547 116.230 114.554 0.214 0.000 2.737 178 T HA -0.251 4.099 4.350 0.000 0.000 0.265 178 T C 1.675 176.399 174.700 0.040 0.000 1.038 178 T CA 1.528 63.659 62.100 0.053 0.000 1.144 178 T CB -0.792 68.144 68.868 0.114 0.000 0.866 178 T HN 0.087 nan 8.240 nan 0.000 0.434 179 L N 0.351 121.666 121.223 0.152 0.000 2.141 179 L HA 0.030 4.370 4.340 0.000 0.000 0.209 179 L C 2.163 179.166 176.870 0.221 0.000 1.094 179 L CA 1.482 56.434 54.840 0.187 0.000 0.763 179 L CB -0.701 41.507 42.059 0.249 0.000 0.908 179 L HN 0.342 nan 8.230 nan 0.000 0.437 180 Y N -1.004 119.356 120.300 0.100 0.000 2.314 180 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 180 Y C 2.056 177.886 175.900 -0.117 0.000 1.129 180 Y CA 1.436 59.552 58.100 0.026 0.000 1.201 180 Y CB -0.138 38.388 38.460 0.109 0.000 0.999 180 Y HN 0.150 nan 8.280 nan 0.000 0.541 181 L N 0.179 121.109 121.223 -0.489 0.000 2.027 181 L HA -0.214 4.126 4.340 0.000 0.000 0.206 181 L C 2.451 179.103 176.870 -0.364 0.000 1.074 181 L CA 1.673 56.132 54.840 -0.635 0.000 0.745 181 L CB -0.456 41.229 42.059 -0.623 0.000 0.898 181 L HN 0.103 nan 8.230 nan 0.000 0.433 182 K N -1.180 119.113 120.400 -0.179 0.000 2.103 182 K HA -0.259 4.061 4.320 0.000 0.000 0.207 182 K C 1.956 178.541 176.600 -0.025 0.000 1.048 182 K CA 1.470 57.710 56.287 -0.079 0.000 0.930 182 K CB -0.356 32.135 32.500 -0.016 0.000 0.716 182 K HN 0.444 nan 8.250 nan 0.000 0.444 183 H N 0.400 119.406 119.070 -0.107 0.000 2.340 183 H HA -0.161 4.395 4.556 0.000 0.000 0.294 183 H C 1.877 177.107 175.328 -0.163 0.000 1.056 183 H CA 1.887 57.913 56.048 -0.035 0.000 1.185 183 H CB -0.029 29.808 29.762 0.126 0.000 1.379 183 H HN -0.078 nan 8.280 nan 0.000 0.540 184 V N 0.982 120.658 119.914 -0.398 0.000 2.592 184 V HA -0.363 3.757 4.120 0.000 0.000 0.262 184 V C 2.518 178.479 176.094 -0.221 0.000 1.108 184 V CA 1.849 63.910 62.300 -0.399 0.000 1.121 184 V CB -1.185 30.370 31.823 -0.446 0.000 0.689 184 V HN 0.680 nan 8.190 nan 0.000 0.479 185 A N -0.686 122.027 122.820 -0.179 0.000 1.944 185 A HA 0.038 4.358 4.320 0.000 0.000 0.207 185 A C 2.052 179.583 177.584 -0.089 0.000 1.265 185 A CA 0.593 52.561 52.037 -0.115 0.000 0.712 185 A CB -0.200 18.736 19.000 -0.106 0.000 0.915 185 A HN 0.506 nan 8.150 nan 0.000 0.470 186 E N -0.866 119.289 120.200 -0.074 0.000 2.478 186 E HA -0.064 4.286 4.350 0.000 0.000 0.198 186 E C 1.180 177.734 176.600 -0.076 0.000 1.046 186 E CA 0.667 57.033 56.400 -0.056 0.000 0.870 186 E CB -0.179 29.501 29.700 -0.034 0.000 0.818 186 E HN 0.675 nan 8.360 nan 0.000 0.527 187 C N -0.644 118.572 119.300 -0.140 0.000 2.853 187 C HA 0.123 4.583 4.460 0.000 0.000 0.270 187 C C 0.687 175.509 174.990 -0.280 0.000 2.026 187 C CA -0.436 58.424 59.018 -0.263 0.000 1.864 187 C CB -0.332 27.141 27.740 -0.445 0.000 1.431 187 C HN 0.349 nan 8.230 nan 0.000 0.769 188 H N 2.679 121.704 119.070 -0.074 0.000 2.969 188 H HA 0.218 4.774 4.556 0.000 0.000 0.269 188 H C -0.216 175.070 175.328 -0.070 0.000 1.223 188 H CA 0.240 56.245 56.048 -0.072 0.000 1.400 188 H CB -0.349 29.351 29.762 -0.103 0.000 1.500 188 H HN 0.539 nan 8.280 nan 0.000 0.486 189 Q N 2.974 122.798 119.800 0.040 0.000 2.239 189 Q HA -0.031 4.309 4.340 0.000 0.000 0.286 189 Q C 0.034 176.042 176.000 0.012 0.000 1.102 189 Q CA 0.411 56.219 55.803 0.008 0.000 0.936 189 Q CB 0.323 29.063 28.738 0.004 0.000 1.127 189 Q HN 0.582 nan 8.270 nan 0.000 0.380 190 D N 0.000 120.397 120.400 -0.004 0.000 6.856 190 D HA 0.000 4.640 4.640 0.000 0.000 0.175 190 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 190 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 190 D HN 0.000 nan 8.370 nan 0.000 0.683