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 1b07_1_A DATA FIRST_RESID 133 DATA SEQUENCE SAEYVRALFD FNGNDEEDLP FKKGDILRIR DKPEEQWWNA EDSEGKRGMI DATA SEQUENCE PVPYVEKYH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 133 S C 0.000 174.590 174.600 -0.017 0.000 1.055 133 S CA 0.000 58.215 58.200 0.025 0.000 1.107 133 S CB 0.000 63.204 63.200 0.007 0.000 0.593 134 A N 1.153 123.957 122.820 -0.027 0.000 2.302 134 A HA 0.737 5.061 4.320 0.007 0.000 0.285 134 A C 0.215 177.614 177.584 -0.308 0.000 1.105 134 A CA -0.452 51.456 52.037 -0.217 0.000 0.816 134 A CB 0.663 19.457 19.000 -0.343 0.000 1.067 134 A HN 0.716 nan 8.150 nan 0.000 0.489 135 E N 0.754 120.714 120.200 -0.399 0.000 2.109 135 E HA 0.502 4.856 4.350 0.007 0.000 0.278 135 E C -1.638 174.737 176.600 -0.376 0.000 0.954 135 E CA -0.189 56.055 56.400 -0.260 0.000 0.779 135 E CB 0.496 30.089 29.700 -0.179 0.000 1.093 135 E HN 0.582 nan 8.360 nan 0.000 0.401 136 Y N 1.755 122.120 120.300 0.108 0.000 2.587 136 Y HA 0.532 5.085 4.550 0.004 0.000 0.337 136 Y C -0.004 175.983 175.900 0.146 0.000 1.065 136 Y CA -0.880 57.275 58.100 0.091 0.000 1.126 136 Y CB 1.851 40.340 38.460 0.047 0.000 1.279 136 Y HN 0.324 nan 8.280 nan 0.000 0.489 137 V N -0.833 119.224 119.914 0.238 0.000 3.007 137 V HA 0.686 4.810 4.120 0.007 0.000 0.311 137 V C -1.143 174.963 176.094 0.019 0.000 1.120 137 V CA -1.314 61.079 62.300 0.155 0.000 0.980 137 V CB 2.064 33.946 31.823 0.098 0.000 1.033 137 V HN 0.847 nan 8.190 nan 0.000 0.429 138 R N 2.554 123.065 120.500 0.019 0.000 2.387 138 R HA 0.796 5.140 4.340 0.007 0.000 0.314 138 R C -0.043 176.195 176.300 -0.104 0.000 0.958 138 R CA -0.107 55.957 56.100 -0.059 0.000 0.846 138 R CB 1.698 32.013 30.300 0.024 0.000 1.147 138 R HN 1.309 nan 8.270 nan 0.000 0.447 139 A N 5.302 128.033 122.820 -0.148 0.000 2.492 139 A HA 0.157 4.481 4.320 0.007 0.000 0.254 139 A C 0.858 178.408 177.584 -0.057 0.000 1.091 139 A CA -0.218 51.752 52.037 -0.111 0.000 0.768 139 A CB 0.210 19.204 19.000 -0.010 0.000 1.028 139 A HN 0.937 nan 8.150 nan 0.000 0.498 140 L N 1.628 122.763 121.223 -0.147 0.000 2.298 140 L HA 0.194 4.538 4.340 0.007 0.000 0.209 140 L C -0.264 176.245 176.870 -0.601 0.000 1.084 140 L CA 0.582 55.139 54.840 -0.472 0.000 0.816 140 L CB -0.165 41.416 42.059 -0.796 0.000 0.967 140 L HN 0.673 nan 8.230 nan 0.000 0.460 141 F N -1.380 118.627 119.950 0.096 0.000 2.593 141 F HA 0.339 4.870 4.527 0.007 0.000 0.320 141 F C -0.053 175.911 175.800 0.274 0.000 1.060 141 F CA -1.520 56.521 58.000 0.068 0.000 0.940 141 F CB 0.754 39.613 39.000 -0.236 0.000 1.268 141 F HN -0.215 nan 8.300 nan 0.000 0.475 142 D N 1.337 121.965 120.400 0.380 0.000 2.351 142 D HA 0.134 4.778 4.640 0.007 0.000 0.251 142 D C -1.147 175.277 176.300 0.207 0.000 1.137 142 D CA 0.396 54.540 54.000 0.239 0.000 0.879 142 D CB 1.316 42.201 40.800 0.142 0.000 1.181 142 D HN 0.275 nan 8.370 nan 0.000 0.448 143 F N 3.101 122.821 119.950 -0.383 0.000 2.500 143 F HA 0.222 4.752 4.527 0.004 0.000 0.349 143 F C 0.821 176.369 175.800 -0.420 0.000 1.127 143 F CA -0.925 56.748 58.000 -0.545 0.000 0.998 143 F CB 0.787 39.028 39.000 -1.264 0.000 1.237 143 F HN 0.069 nan 8.300 nan 0.000 0.439 144 N N 3.509 121.844 118.700 -0.607 0.000 2.396 144 N HA 0.122 4.866 4.740 0.007 0.000 0.180 144 N C 0.588 175.678 175.510 -0.699 0.000 1.028 144 N CA 1.068 53.821 53.050 -0.495 0.000 0.893 144 N CB -0.096 38.214 38.487 -0.296 0.000 0.967 144 N HN 0.849 nan 8.380 nan 0.000 0.440 145 G N 1.082 109.031 108.800 -1.418 0.000 3.409 145 G HA2 -0.181 3.783 3.960 0.007 0.000 0.686 145 G HA3 -0.181 3.783 3.960 0.007 0.000 0.686 145 G C 0.086 174.681 174.900 -0.510 0.000 1.017 145 G CA -0.456 44.007 45.100 -1.061 0.000 0.854 145 G HN 0.117 nan 8.290 nan 0.000 0.508 146 N N 0.606 119.141 118.700 -0.275 0.000 2.305 146 N HA 0.107 4.851 4.740 0.007 0.000 0.179 146 N C 0.768 176.242 175.510 -0.060 0.000 1.019 146 N CA 1.229 54.222 53.050 -0.094 0.000 0.869 146 N CB 0.159 38.666 38.487 0.035 0.000 1.000 146 N HN 0.809 nan 8.380 nan 0.000 0.431 147 D N -0.403 119.980 120.400 -0.028 0.000 2.326 147 D HA 0.188 4.832 4.640 0.007 0.000 0.248 147 D C 0.721 177.009 176.300 -0.020 0.000 1.001 147 D CA -0.404 53.575 54.000 -0.035 0.000 0.961 147 D CB 1.425 42.190 40.800 -0.060 0.000 1.183 147 D HN -0.166 nan 8.370 nan 0.000 0.502 148 E N 0.478 120.665 120.200 -0.020 0.000 2.204 148 E HA -0.127 4.227 4.350 0.007 0.000 0.194 148 E C 1.029 177.637 176.600 0.014 0.000 0.989 148 E CA 0.898 57.293 56.400 -0.008 0.000 0.824 148 E CB 0.134 29.828 29.700 -0.011 0.000 0.756 148 E HN 0.530 nan 8.360 nan 0.000 0.477 149 E N 0.984 121.194 120.200 0.017 0.000 2.435 149 E HA -0.008 4.346 4.350 0.007 0.000 0.195 149 E C -0.052 176.607 176.600 0.097 0.000 1.029 149 E CA 0.168 56.593 56.400 0.041 0.000 0.865 149 E CB 0.029 29.739 29.700 0.017 0.000 0.833 149 E HN 0.202 nan 8.360 nan 0.000 0.510 150 D N 0.928 121.401 120.400 0.122 0.000 2.399 150 D HA 0.085 4.729 4.640 0.007 0.000 0.241 150 D C -0.107 176.347 176.300 0.256 0.000 1.133 150 D CA -0.206 53.953 54.000 0.264 0.000 0.890 150 D CB 0.970 41.966 40.800 0.327 0.000 1.201 150 D HN -0.074 nan 8.370 nan 0.000 0.432 151 L N 4.279 125.733 121.223 0.384 0.000 2.264 151 L HA 0.375 4.719 4.340 0.007 0.000 0.287 151 L C -2.463 174.679 176.870 0.452 0.000 1.039 151 L CA -1.802 53.246 54.840 0.347 0.000 0.829 151 L CB 1.136 43.399 42.059 0.341 0.000 1.211 151 L HN 0.122 nan 8.230 nan 0.000 0.427 152 P HA 0.333 nan 4.420 nan 0.000 0.275 152 P C -1.278 176.156 177.300 0.223 0.000 1.228 152 P CA 0.041 63.166 63.100 0.042 0.000 0.786 152 P CB 0.881 32.532 31.700 -0.081 0.000 0.927 153 F N -1.094 118.978 119.950 0.202 0.000 2.779 153 F HA 0.695 5.224 4.527 0.003 0.000 0.316 153 F C -1.257 174.640 175.800 0.161 0.000 1.164 153 F CA -1.279 56.820 58.000 0.165 0.000 0.924 153 F CB 0.953 40.058 39.000 0.175 0.000 1.348 153 F HN -0.046 nan 8.300 nan 0.000 0.467 154 K N 0.826 121.474 120.400 0.413 0.000 2.328 154 K HA 0.317 4.641 4.320 0.007 0.000 0.246 154 K C -1.138 175.644 176.600 0.304 0.000 0.955 154 K CA -1.059 55.393 56.287 0.276 0.000 0.817 154 K CB 2.273 34.863 32.500 0.151 0.000 1.208 154 K HN 0.822 nan 8.250 nan 0.000 0.432 155 K N 0.419 120.953 120.400 0.222 0.000 2.473 155 K HA -0.035 4.289 4.320 0.007 0.000 0.277 155 K C 0.661 177.305 176.600 0.074 0.000 1.052 155 K CA 1.626 57.996 56.287 0.139 0.000 1.114 155 K CB -0.332 32.221 32.500 0.089 0.000 0.869 155 K HN 0.802 nan 8.250 nan 0.000 0.481 156 G N 3.281 112.100 108.800 0.032 0.000 2.213 156 G HA2 -0.205 3.759 3.960 0.007 0.000 0.226 156 G HA3 -0.205 3.759 3.960 0.007 0.000 0.226 156 G C -0.372 174.512 174.900 -0.027 0.000 0.992 156 G CA 0.030 45.126 45.100 -0.007 0.000 0.632 156 G HN 0.711 nan 8.290 nan 0.000 0.511 157 D N 1.081 121.486 120.400 0.007 0.000 2.443 157 D HA 0.407 5.051 4.640 0.007 0.000 0.239 157 D C 0.844 177.076 176.300 -0.114 0.000 1.136 157 D CA 0.131 54.117 54.000 -0.023 0.000 0.879 157 D CB 0.682 41.521 40.800 0.065 0.000 1.195 157 D HN 0.140 nan 8.370 nan 0.000 0.443 158 I N 3.058 123.538 120.570 -0.150 0.000 2.331 158 I HA 0.275 4.449 4.170 0.007 0.000 0.292 158 I C 0.070 176.131 176.117 -0.092 0.000 0.998 158 I CA -0.393 60.775 61.300 -0.220 0.000 1.267 158 I CB 0.506 38.261 38.000 -0.409 0.000 1.386 158 I HN 0.141 nan 8.210 nan 0.000 0.476 159 L N 6.068 127.272 121.223 -0.032 0.000 2.362 159 L HA 0.567 4.911 4.340 0.007 0.000 0.271 159 L C 0.148 177.107 176.870 0.149 0.000 1.002 159 L CA -0.791 54.070 54.840 0.035 0.000 0.818 159 L CB 2.334 44.351 42.059 -0.071 0.000 1.298 159 L HN 0.494 nan 8.230 nan 0.000 0.420 160 R N 2.585 123.160 120.500 0.126 0.000 2.312 160 R HA 0.470 4.814 4.340 0.007 0.000 0.311 160 R C -0.687 175.571 176.300 -0.069 0.000 1.004 160 R CA -0.758 55.307 56.100 -0.058 0.000 0.902 160 R CB 0.860 31.091 30.300 -0.115 0.000 1.073 160 R HN 0.444 nan 8.270 nan 0.000 0.457 161 I N 5.778 126.274 120.570 -0.123 0.000 2.396 161 I HA 0.101 4.275 4.170 0.007 0.000 0.289 161 I C 1.203 177.243 176.117 -0.128 0.000 1.056 161 I CA 0.382 61.631 61.300 -0.085 0.000 1.365 161 I CB 1.117 39.038 38.000 -0.132 0.000 1.407 161 I HN 0.780 nan 8.210 nan 0.000 0.509 162 R N 2.567 123.023 120.500 -0.074 0.000 2.191 162 R HA 0.208 4.552 4.340 0.007 0.000 0.196 162 R C 0.077 176.327 176.300 -0.084 0.000 0.991 162 R CA 0.159 56.216 56.100 -0.071 0.000 1.075 162 R CB 0.632 30.918 30.300 -0.024 0.000 1.040 162 R HN 0.611 nan 8.270 nan 0.000 0.526 163 D N -0.002 120.354 120.400 -0.073 0.000 2.602 163 D HA 0.247 4.891 4.640 0.007 0.000 0.236 163 D C -1.259 174.964 176.300 -0.129 0.000 1.209 163 D CA -0.444 53.508 54.000 -0.080 0.000 0.831 163 D CB 2.102 42.899 40.800 -0.005 0.000 1.478 163 D HN -0.174 nan 8.370 nan 0.000 0.438 164 K N 2.440 122.743 120.400 -0.161 0.000 2.842 164 K HA 0.257 4.581 4.320 0.007 0.000 0.176 164 K C -1.774 174.854 176.600 0.047 0.000 1.080 164 K CA -1.139 55.037 56.287 -0.185 0.000 0.954 164 K CB 2.106 34.281 32.500 -0.542 0.000 1.203 164 K HN 0.179 nan 8.250 nan 0.000 0.611 165 P HA -0.055 nan 4.420 nan 0.000 0.229 165 P C -0.306 177.094 177.300 0.167 0.000 1.160 165 P CA 0.801 63.976 63.100 0.125 0.000 0.777 165 P CB 0.704 32.474 31.700 0.117 0.000 0.814 166 E N -1.034 119.329 120.200 0.272 0.000 2.429 166 E HA 0.092 4.446 4.350 0.007 0.000 0.276 166 E C 0.733 177.544 176.600 0.350 0.000 0.953 166 E CA -0.533 56.030 56.400 0.272 0.000 0.787 166 E CB 1.771 31.651 29.700 0.299 0.000 1.307 166 E HN -0.014 nan 8.360 nan 0.000 0.458 167 E N 0.417 120.763 120.200 0.243 0.000 2.107 167 E HA -0.174 4.180 4.350 0.007 0.000 0.191 167 E C 0.862 177.485 176.600 0.038 0.000 0.982 167 E CA 1.042 57.572 56.400 0.217 0.000 0.809 167 E CB 0.166 29.941 29.700 0.125 0.000 0.756 167 E HN 0.286 nan 8.360 nan 0.000 0.459 168 Q N -0.728 119.050 119.800 -0.036 0.000 2.247 168 Q HA 0.144 4.488 4.340 0.007 0.000 0.211 168 Q C -0.780 174.868 176.000 -0.586 0.000 0.861 168 Q CA 0.159 55.765 55.803 -0.329 0.000 0.949 168 Q CB 0.517 29.116 28.738 -0.231 0.000 1.115 168 Q HN 0.285 nan 8.270 nan 0.000 0.507 169 W N 0.497 121.712 121.300 -0.141 0.000 2.587 169 W HA 0.378 5.040 4.660 0.005 0.000 0.324 169 W C -1.051 175.581 176.519 0.189 0.000 1.008 169 W CA -0.665 56.647 57.345 -0.056 0.000 1.265 169 W CB 1.066 30.526 29.460 0.000 0.000 1.328 169 W HN -0.092 nan 8.180 nan 0.000 0.432 170 W N 2.653 124.036 121.300 0.138 0.000 2.639 170 W HA 0.330 4.993 4.660 0.004 0.000 0.347 170 W C 0.017 176.603 176.519 0.113 0.000 1.067 170 W CA -1.774 55.626 57.345 0.092 0.000 1.218 170 W CB 1.026 30.496 29.460 0.017 0.000 1.393 170 W HN 0.168 nan 8.180 nan 0.000 0.557 171 N N 1.512 120.393 118.700 0.302 0.000 2.414 171 N HA 0.508 5.252 4.740 0.007 0.000 0.256 171 N C -0.883 174.718 175.510 0.151 0.000 1.029 171 N CA 0.234 53.401 53.050 0.196 0.000 0.948 171 N CB 0.903 39.464 38.487 0.125 0.000 1.102 171 N HN 0.466 nan 8.380 nan 0.000 0.496 172 A N 2.945 125.858 122.820 0.155 0.000 2.389 172 A HA 0.565 4.889 4.320 0.007 0.000 0.293 172 A C -0.813 176.828 177.584 0.095 0.000 1.186 172 A CA -0.656 51.447 52.037 0.110 0.000 0.828 172 A CB 1.475 20.540 19.000 0.108 0.000 1.369 172 A HN 0.739 nan 8.150 nan 0.000 0.446 173 E N 0.187 120.431 120.200 0.073 0.000 2.275 173 E HA 0.415 4.769 4.350 0.007 0.000 0.270 173 E C -1.387 175.261 176.600 0.079 0.000 0.882 173 E CA -0.686 55.758 56.400 0.074 0.000 0.758 173 E CB 1.355 31.087 29.700 0.052 0.000 1.195 173 E HN 0.758 nan 8.360 nan 0.000 0.419 174 D N 1.985 122.436 120.400 0.086 0.000 2.447 174 D HA 0.027 4.671 4.640 0.007 0.000 0.265 174 D C 0.896 177.234 176.300 0.063 0.000 1.250 174 D CA -0.374 53.672 54.000 0.077 0.000 1.046 174 D CB 0.520 41.377 40.800 0.096 0.000 1.095 174 D HN 0.273 nan 8.370 nan 0.000 0.555 175 S N -1.366 114.360 115.700 0.043 0.000 2.399 175 S HA -0.183 4.291 4.470 0.007 0.000 0.231 175 S C 1.225 175.843 174.600 0.030 0.000 1.022 175 S CA 1.177 59.392 58.200 0.025 0.000 0.983 175 S CB -0.446 62.754 63.200 -0.001 0.000 0.803 175 S HN 0.499 nan 8.310 nan 0.000 0.480 176 E N -0.581 119.641 120.200 0.037 0.000 2.489 176 E HA 0.246 4.600 4.350 0.007 0.000 0.193 176 E C 1.174 177.797 176.600 0.038 0.000 1.057 176 E CA 0.319 56.739 56.400 0.034 0.000 0.866 176 E CB 0.088 29.809 29.700 0.035 0.000 0.916 176 E HN 0.585 nan 8.360 nan 0.000 0.500 177 G N 1.885 110.712 108.800 0.045 0.000 2.176 177 G HA2 -0.304 3.660 3.960 0.007 0.000 0.253 177 G HA3 -0.304 3.660 3.960 0.007 0.000 0.253 177 G C 0.018 174.948 174.900 0.049 0.000 0.979 177 G CA -0.052 45.075 45.100 0.044 0.000 0.641 177 G HN 0.152 nan 8.290 nan 0.000 0.530 178 K N 0.932 121.367 120.400 0.058 0.000 2.322 178 K HA 0.590 4.914 4.320 0.007 0.000 0.283 178 K C 0.875 177.523 176.600 0.081 0.000 1.042 178 K CA -0.089 56.237 56.287 0.066 0.000 0.958 178 K CB 0.727 33.270 32.500 0.071 0.000 0.984 178 K HN 0.379 nan 8.250 nan 0.000 0.473 179 R N 0.937 121.483 120.500 0.077 0.000 2.643 179 R HA 0.748 5.092 4.340 0.007 0.000 0.272 179 R C -0.093 176.273 176.300 0.110 0.000 0.995 179 R CA -0.868 55.285 56.100 0.088 0.000 1.032 179 R CB 1.814 32.154 30.300 0.067 0.000 1.126 179 R HN 0.795 nan 8.270 nan 0.000 0.505 180 G N 0.717 109.599 108.800 0.136 0.000 2.316 180 G HA2 0.201 4.165 3.960 0.007 0.000 0.296 180 G HA3 0.201 4.165 3.960 0.007 0.000 0.296 180 G C -1.368 173.665 174.900 0.221 0.000 1.399 180 G CA -0.985 44.216 45.100 0.168 0.000 0.833 180 G HN 0.156 nan 8.290 nan 0.000 0.565 181 M N 0.691 120.447 119.600 0.260 0.000 2.250 181 M HA 0.574 5.058 4.480 0.007 0.000 0.344 181 M C 0.445 177.021 176.300 0.460 0.000 1.150 181 M CA -0.603 54.909 55.300 0.353 0.000 1.147 181 M CB 0.402 33.200 32.600 0.331 0.000 1.498 181 M HN 0.662 nan 8.290 nan 0.000 0.461 182 I N 0.866 121.659 120.570 0.373 0.000 2.769 182 I HA 0.654 4.828 4.170 0.007 0.000 0.298 182 I C -2.738 173.105 176.117 -0.457 0.000 1.128 182 I CA -2.254 59.099 61.300 0.088 0.000 1.031 182 I CB 2.829 40.890 38.000 0.100 0.000 1.235 182 I HN 0.373 nan 8.210 nan 0.000 0.423 183 P HA 0.149 nan 4.420 nan 0.000 0.287 183 P C 0.863 177.691 177.300 -0.787 0.000 1.307 183 P CA -0.270 61.933 63.100 -1.495 0.000 0.777 183 P CB 2.076 32.766 31.700 -1.683 0.000 0.883 184 V N 5.762 125.179 119.914 -0.829 0.000 2.324 184 V HA -0.195 3.929 4.120 0.007 0.000 0.250 184 V C -0.522 175.345 176.094 -0.378 0.000 1.060 184 V CA 2.367 64.228 62.300 -0.732 0.000 1.042 184 V CB -2.376 28.816 31.823 -1.051 0.000 0.650 184 V HN 0.534 nan 8.190 nan 0.000 0.450 185 P HA -0.113 nan 4.420 nan 0.000 0.228 185 P C 0.956 178.374 177.300 0.197 0.000 1.151 185 P CA 1.130 64.218 63.100 -0.019 0.000 0.770 185 P CB -0.096 31.609 31.700 0.009 0.000 0.786 186 Y N -1.238 119.032 120.300 -0.050 0.000 2.482 186 Y HA 0.107 4.660 4.550 0.005 0.000 0.270 186 Y C 1.366 177.291 175.900 0.041 0.000 1.152 186 Y CA -0.404 57.819 58.100 0.203 0.000 1.292 186 Y CB -0.189 38.407 38.460 0.227 0.000 1.070 186 Y HN -0.166 nan 8.280 nan 0.000 0.528 187 V N -1.809 118.113 119.914 0.012 0.000 3.074 187 V HA 0.685 4.809 4.120 0.007 0.000 0.314 187 V C -0.735 175.309 176.094 -0.084 0.000 1.117 187 V CA -1.265 60.979 62.300 -0.093 0.000 1.014 187 V CB 2.309 34.030 31.823 -0.170 0.000 1.057 187 V HN 0.149 nan 8.190 nan 0.000 0.438 188 E N 0.688 120.859 120.200 -0.049 0.000 2.256 188 E HA 0.551 4.905 4.350 0.007 0.000 0.267 188 E C -1.080 175.564 176.600 0.073 0.000 0.892 188 E CA -1.161 55.237 56.400 -0.004 0.000 0.775 188 E CB 2.329 32.020 29.700 -0.015 0.000 1.207 188 E HN 0.600 nan 8.360 nan 0.000 0.420 189 K N 2.077 122.537 120.400 0.100 0.000 2.395 189 K HA -0.021 4.303 4.320 0.007 0.000 0.283 189 K C -1.134 175.574 176.600 0.180 0.000 1.068 189 K CA 0.003 56.384 56.287 0.158 0.000 1.039 189 K CB -0.147 32.431 32.500 0.130 0.000 0.924 189 K HN 0.417 nan 8.250 nan 0.000 0.468 190 Y N 5.564 125.926 120.300 0.103 0.000 2.569 190 Y HA 0.010 4.568 4.550 0.013 0.000 0.332 190 Y C 0.440 176.450 175.900 0.183 0.000 1.120 190 Y CA 0.534 58.695 58.100 0.102 0.000 1.416 190 Y CB -0.409 38.112 38.460 0.102 0.000 1.210 190 Y HN 0.825 nan 8.280 nan 0.000 0.528 191 H N 0.000 118.762 119.070 -0.513 0.000 0.000 191 H HA 0.000 4.562 4.556 0.009 0.000 0.000 191 H CA 0.000 55.795 56.048 -0.422 0.000 0.000 191 H CB 0.000 29.440 29.762 -0.537 0.000 0.000 191 H HN 0.000 nan 8.280 nan 0.000 0.000