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 3i35_1_A DATA FIRST_RESID 205 DATA SEQUENCE KRYRAVYDYS AADEDEVSFQ DGDTIVNVQQ IDDGWMYGTV ERTGDTGMLP DATA SEQUENCE ANYVEAI 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 205 K HA 0.000 nan 4.320 nan 0.000 0.191 205 K C 0.000 176.655 176.600 0.092 0.000 0.988 205 K CA 0.000 56.324 56.287 0.062 0.000 0.838 205 K CB 0.000 32.535 32.500 0.059 0.000 1.064 206 R N -0.109 120.366 120.500 -0.041 0.000 2.407 206 R HA 0.772 5.116 4.340 0.007 0.000 0.303 206 R C -1.153 175.021 176.300 -0.209 0.000 0.981 206 R CA -0.730 55.352 56.100 -0.031 0.000 0.905 206 R CB 1.094 31.361 30.300 -0.056 0.000 1.099 206 R HN 0.318 nan 8.270 nan 0.000 0.459 207 Y N 0.280 120.537 120.300 -0.072 0.000 2.602 207 Y HA 0.461 5.014 4.550 0.006 0.000 0.342 207 Y C -0.053 175.779 175.900 -0.114 0.000 1.029 207 Y CA -1.066 56.979 58.100 -0.093 0.000 1.080 207 Y CB 2.004 40.397 38.460 -0.112 0.000 1.284 207 Y HN 0.343 nan 8.280 nan 0.000 0.485 208 R N 1.222 121.739 120.500 0.028 0.000 2.534 208 R HA 0.788 5.133 4.340 0.007 0.000 0.301 208 R C -1.325 174.935 176.300 -0.066 0.000 0.961 208 R CA -0.649 55.428 56.100 -0.037 0.000 0.871 208 R CB 1.282 31.554 30.300 -0.046 0.000 1.170 208 R HN 0.756 nan 8.270 nan 0.000 0.446 209 A N 3.402 126.156 122.820 -0.110 0.000 2.450 209 A HA 0.285 4.609 4.320 0.007 0.000 0.255 209 A C 0.915 178.479 177.584 -0.033 0.000 1.096 209 A CA 0.017 52.008 52.037 -0.077 0.000 0.778 209 A CB 0.243 19.247 19.000 0.007 0.000 1.031 209 A HN 0.866 nan 8.150 nan 0.000 0.494 210 V N 0.060 119.899 119.914 -0.124 0.000 3.644 210 V HA 0.339 4.463 4.120 0.007 0.000 0.267 210 V C -0.013 175.797 176.094 -0.474 0.000 1.277 210 V CA 0.283 62.368 62.300 -0.359 0.000 1.096 210 V CB -1.357 30.097 31.823 -0.615 0.000 0.828 210 V HN 0.651 nan 8.190 nan 0.000 0.446 211 Y N -0.511 119.907 120.300 0.197 0.000 2.581 211 Y HA 0.682 5.236 4.550 0.007 0.000 0.345 211 Y C -0.291 175.821 175.900 0.352 0.000 1.036 211 Y CA -1.960 56.259 58.100 0.199 0.000 1.042 211 Y CB 0.508 39.008 38.460 0.066 0.000 1.289 211 Y HN -0.095 nan 8.280 nan 0.000 0.471 212 D N 0.910 121.548 120.400 0.396 0.000 2.423 212 D HA 0.046 4.691 4.640 0.007 0.000 0.238 212 D C -1.104 175.307 176.300 0.185 0.000 1.142 212 D CA 0.829 54.969 54.000 0.234 0.000 0.884 212 D CB 0.578 41.451 40.800 0.122 0.000 1.199 212 D HN 0.524 nan 8.370 nan 0.000 0.438 213 Y N -0.036 120.005 120.300 -0.431 0.000 2.470 213 Y HA 0.275 4.829 4.550 0.006 0.000 0.341 213 Y C -1.107 174.477 175.900 -0.525 0.000 1.021 213 Y CA -0.685 57.039 58.100 -0.627 0.000 1.025 213 Y CB 1.682 39.417 38.460 -1.209 0.000 1.266 213 Y HN 0.156 nan 8.280 nan 0.000 0.448 214 S N 4.674 119.769 115.700 -1.008 0.000 2.438 214 S HA 0.709 5.184 4.470 0.007 0.000 0.316 214 S C -0.352 173.695 174.600 -0.921 0.000 1.084 214 S CA -0.547 57.224 58.200 -0.714 0.000 1.107 214 S CB 0.928 63.873 63.200 -0.425 0.000 0.981 214 S HN 0.890 nan 8.310 nan 0.000 0.466 215 A N 2.571 125.099 122.820 -0.487 0.000 2.567 215 A HA 0.416 4.741 4.320 0.007 0.000 0.240 215 A C 1.364 178.834 177.584 -0.189 0.000 1.053 215 A CA 0.245 52.148 52.037 -0.222 0.000 0.755 215 A CB -0.112 18.858 19.000 -0.050 0.000 0.978 215 A HN 1.068 nan 8.150 nan 0.000 0.507 216 A N 2.137 124.908 122.820 -0.082 0.000 2.067 216 A HA 0.317 4.642 4.320 0.007 0.000 0.217 216 A C 0.726 178.291 177.584 -0.031 0.000 1.156 216 A CA 1.557 53.566 52.037 -0.047 0.000 0.683 216 A CB -0.316 18.704 19.000 0.033 0.000 0.808 216 A HN 1.045 nan 8.150 nan 0.000 0.455 217 D N -4.063 116.326 120.400 -0.018 0.000 2.851 217 D HA 0.133 4.777 4.640 0.007 0.000 0.339 217 D C 0.314 176.607 176.300 -0.010 0.000 1.347 217 D CA 0.236 54.224 54.000 -0.019 0.000 0.888 217 D CB 0.203 40.989 40.800 -0.024 0.000 1.431 217 D HN -0.178 nan 8.370 nan 0.000 0.509 218 E N -0.728 119.466 120.200 -0.010 0.000 2.152 218 E HA -0.112 4.242 4.350 0.007 0.000 0.192 218 E C 0.622 177.228 176.600 0.009 0.000 0.983 218 E CA 1.701 58.100 56.400 -0.001 0.000 0.818 218 E CB -0.586 29.114 29.700 -0.001 0.000 0.758 218 E HN 0.455 nan 8.360 nan 0.000 0.467 219 D N 0.298 120.701 120.400 0.005 0.000 2.323 219 D HA 0.095 4.739 4.640 0.007 0.000 0.209 219 D C 0.646 176.964 176.300 0.030 0.000 0.973 219 D CA 0.342 54.354 54.000 0.021 0.000 0.874 219 D CB 0.034 40.837 40.800 0.006 0.000 0.930 219 D HN 0.560 nan 8.370 nan 0.000 0.521 220 E N -0.000 120.225 120.200 0.043 0.000 2.312 220 E HA 0.357 4.711 4.350 0.007 0.000 0.259 220 E C -0.023 176.640 176.600 0.105 0.000 1.122 220 E CA -0.693 55.779 56.400 0.120 0.000 0.922 220 E CB 1.999 31.829 29.700 0.218 0.000 1.109 220 E HN -0.129 nan 8.360 nan 0.000 0.442 221 V N -1.850 118.169 119.914 0.176 0.000 2.919 221 V HA 0.634 4.758 4.120 0.007 0.000 0.316 221 V C -0.338 175.875 176.094 0.197 0.000 1.077 221 V CA -0.802 61.597 62.300 0.166 0.000 0.977 221 V CB 1.939 33.872 31.823 0.184 0.000 1.039 221 V HN 0.500 nan 8.190 nan 0.000 0.441 222 S N 2.463 118.229 115.700 0.109 0.000 2.593 222 S HA 0.986 5.460 4.470 0.007 0.000 0.297 222 S C -0.755 173.923 174.600 0.129 0.000 1.112 222 S CA -0.385 57.792 58.200 -0.037 0.000 1.043 222 S CB 1.265 64.417 63.200 -0.081 0.000 1.054 222 S HN 1.144 nan 8.310 nan 0.000 0.516 223 F N -1.000 119.005 119.950 0.092 0.000 2.773 223 F HA 0.601 5.132 4.527 0.007 0.000 0.314 223 F C -1.198 174.662 175.800 0.101 0.000 1.160 223 F CA -1.206 56.846 58.000 0.086 0.000 0.920 223 F CB 0.910 39.963 39.000 0.087 0.000 1.323 223 F HN 0.373 nan 8.300 nan 0.000 0.457 224 Q N 0.553 120.572 119.800 0.366 0.000 2.301 224 Q HA 0.293 4.638 4.340 0.007 0.000 0.267 224 Q C -1.485 174.695 176.000 0.300 0.000 1.035 224 Q CA -1.257 54.698 55.803 0.254 0.000 0.856 224 Q CB 2.300 31.126 28.738 0.146 0.000 1.337 224 Q HN 0.750 nan 8.270 nan 0.000 0.450 225 D N -0.162 120.380 120.400 0.236 0.000 2.586 225 D HA 0.051 4.696 4.640 0.007 0.000 0.234 225 D C 0.928 177.290 176.300 0.103 0.000 1.132 225 D CA 2.239 56.339 54.000 0.165 0.000 0.860 225 D CB 0.196 41.073 40.800 0.129 0.000 1.159 225 D HN 0.717 nan 8.370 nan 0.000 0.490 226 G N 3.300 112.137 108.800 0.062 0.000 2.213 226 G HA2 -0.240 3.724 3.960 0.007 0.000 0.236 226 G HA3 -0.240 3.724 3.960 0.007 0.000 0.236 226 G C 0.130 175.046 174.900 0.026 0.000 0.991 226 G CA 0.131 45.249 45.100 0.030 0.000 0.629 226 G HN 0.661 nan 8.290 nan 0.000 0.517 227 D N 1.620 122.048 120.400 0.048 0.000 2.414 227 D HA 0.465 5.110 4.640 0.007 0.000 0.242 227 D C 0.641 176.921 176.300 -0.034 0.000 1.129 227 D CA 0.777 54.791 54.000 0.024 0.000 0.885 227 D CB 0.935 41.777 40.800 0.070 0.000 1.198 227 D HN 0.145 nan 8.370 nan 0.000 0.437 228 T N 2.679 117.217 114.554 -0.028 0.000 2.806 228 T HA 0.398 4.753 4.350 0.007 0.000 0.290 228 T C 0.246 174.916 174.700 -0.051 0.000 0.966 228 T CA -0.649 61.430 62.100 -0.036 0.000 1.060 228 T CB 0.742 69.599 68.868 -0.018 0.000 0.927 228 T HN 0.106 nan 8.240 nan 0.000 0.485 229 I N 4.418 124.956 120.570 -0.054 0.000 2.378 229 I HA 0.502 4.677 4.170 0.007 0.000 0.291 229 I C 0.332 176.462 176.117 0.021 0.000 0.992 229 I CA -1.146 60.117 61.300 -0.062 0.000 1.154 229 I CB 0.882 38.793 38.000 -0.149 0.000 1.315 229 I HN 0.433 nan 8.210 nan 0.000 0.448 230 V N 3.023 122.946 119.914 0.015 0.000 3.113 230 V HA 0.651 4.775 4.120 0.007 0.000 0.316 230 V C 0.398 176.524 176.094 0.052 0.000 1.125 230 V CA -0.840 61.485 62.300 0.043 0.000 1.026 230 V CB 1.833 33.672 31.823 0.026 0.000 1.080 230 V HN 0.795 nan 8.190 nan 0.000 0.444 231 N N -0.410 118.331 118.700 0.068 0.000 2.740 231 N HA -0.132 4.613 4.740 0.007 0.000 0.248 231 N C -0.231 175.339 175.510 0.100 0.000 1.062 231 N CA 0.931 54.029 53.050 0.079 0.000 0.704 231 N CB -1.116 37.415 38.487 0.072 0.000 0.968 231 N HN 0.761 nan 8.380 nan 0.000 0.547 232 V N 1.071 121.054 119.914 0.115 0.000 2.508 232 V HA 0.066 4.190 4.120 0.007 0.000 0.281 232 V C 0.848 177.002 176.094 0.101 0.000 1.041 232 V CA 0.154 62.507 62.300 0.088 0.000 1.016 232 V CB 1.344 33.194 31.823 0.045 0.000 0.984 232 V HN 0.136 nan 8.190 nan 0.000 0.478 233 Q N 3.626 123.489 119.800 0.105 0.000 2.309 233 Q HA 0.444 4.789 4.340 0.007 0.000 0.264 233 Q C -0.915 175.128 176.000 0.072 0.000 1.008 233 Q CA -0.926 54.930 55.803 0.088 0.000 0.853 233 Q CB 2.220 31.006 28.738 0.080 0.000 1.314 233 Q HN 0.575 nan 8.270 nan 0.000 0.448 234 Q N 2.068 121.899 119.800 0.051 0.000 2.286 234 Q HA 0.172 4.516 4.340 0.007 0.000 0.257 234 Q C 0.487 176.526 176.000 0.065 0.000 0.941 234 Q CA 0.124 55.954 55.803 0.046 0.000 0.912 234 Q CB 1.236 29.997 28.738 0.040 0.000 1.192 234 Q HN 0.640 nan 8.270 nan 0.000 0.410 235 I N 0.816 121.446 120.570 0.099 0.000 2.685 235 I HA -0.007 4.167 4.170 0.007 0.000 0.251 235 I C 0.746 176.922 176.117 0.098 0.000 1.102 235 I CA 1.082 62.441 61.300 0.099 0.000 1.442 235 I CB -0.446 37.641 38.000 0.144 0.000 1.194 235 I HN 0.627 nan 8.210 nan 0.000 0.448 236 D N -0.825 119.660 120.400 0.142 0.000 2.921 236 D HA 0.023 4.667 4.640 0.007 0.000 0.329 236 D C 0.395 176.763 176.300 0.114 0.000 1.293 236 D CA -0.233 53.840 54.000 0.122 0.000 0.964 236 D CB 0.140 41.019 40.800 0.131 0.000 1.435 236 D HN -0.020 nan 8.370 nan 0.000 0.548 237 D N -0.579 119.879 120.400 0.096 0.000 2.182 237 D HA -0.100 4.544 4.640 0.007 0.000 0.201 237 D C 1.650 177.964 176.300 0.025 0.000 0.986 237 D CA 1.625 55.659 54.000 0.058 0.000 0.847 237 D CB -0.655 40.176 40.800 0.052 0.000 0.942 237 D HN 0.534 nan 8.370 nan 0.000 0.467 238 G N -1.397 107.443 108.800 0.068 0.000 2.796 238 G HA2 0.182 4.146 3.960 0.007 0.000 0.210 238 G HA3 0.182 4.146 3.960 0.007 0.000 0.210 238 G C -0.304 174.264 174.900 -0.554 0.000 1.146 238 G CA -0.399 44.591 45.100 -0.184 0.000 0.779 238 G HN 0.156 nan 8.290 nan 0.000 0.535 239 W N -0.455 120.834 121.300 -0.018 0.000 3.129 239 W HA 0.733 5.397 4.660 0.006 0.000 0.333 239 W C -0.202 176.298 176.519 -0.032 0.000 1.141 239 W CA -0.911 56.418 57.345 -0.027 0.000 1.224 239 W CB 1.468 30.925 29.460 -0.005 0.000 1.393 239 W HN -0.234 nan 8.180 nan 0.000 0.499 240 M N 1.769 121.462 119.600 0.155 0.000 2.796 240 M HA 0.523 5.008 4.480 0.007 0.000 0.303 240 M C -1.531 174.882 176.300 0.189 0.000 1.240 240 M CA -1.213 54.136 55.300 0.083 0.000 0.831 240 M CB 2.502 35.023 32.600 -0.132 0.000 1.750 240 M HN 0.440 nan 8.290 nan 0.000 0.484 241 Y N -0.340 119.970 120.300 0.017 0.000 2.406 241 Y HA 0.717 5.269 4.550 0.004 0.000 0.340 241 Y C -0.427 175.474 175.900 0.003 0.000 0.975 241 Y CA -0.106 58.012 58.100 0.030 0.000 1.056 241 Y CB 1.912 40.391 38.460 0.031 0.000 1.210 241 Y HN 0.729 nan 8.280 nan 0.000 0.448 242 G N 1.883 110.547 108.800 -0.227 0.000 2.428 242 G HA2 0.435 4.399 3.960 0.007 0.000 0.304 242 G HA3 0.435 4.399 3.960 0.007 0.000 0.304 242 G C -1.741 173.054 174.900 -0.175 0.000 1.303 242 G CA -0.913 44.122 45.100 -0.108 0.000 0.825 242 G HN 0.450 nan 8.290 nan 0.000 0.484 243 T N 0.447 114.955 114.554 -0.077 0.000 2.807 243 T HA 0.511 4.866 4.350 0.007 0.000 0.279 243 T C -0.152 174.525 174.700 -0.040 0.000 0.993 243 T CA -0.307 61.759 62.100 -0.057 0.000 0.970 243 T CB 1.731 70.590 68.868 -0.015 0.000 0.950 243 T HN 0.526 nan 8.240 nan 0.000 0.441 244 V N 4.673 124.576 119.914 -0.019 0.000 2.387 244 V HA 0.080 4.204 4.120 0.007 0.000 0.260 244 V C 1.589 177.690 176.094 0.012 0.000 1.054 244 V CA 0.072 62.373 62.300 0.002 0.000 0.967 244 V CB 0.129 31.998 31.823 0.076 0.000 1.036 244 V HN 0.923 nan 8.190 nan 0.000 0.481 245 E N 4.106 124.308 120.200 0.004 0.000 2.058 245 E HA -0.263 4.091 4.350 0.007 0.000 0.194 245 E C 2.171 178.782 176.600 0.019 0.000 0.997 245 E CA 1.414 57.820 56.400 0.010 0.000 0.801 245 E CB 0.017 29.721 29.700 0.006 0.000 0.746 245 E HN 0.602 nan 8.360 nan 0.000 0.450 246 R N 0.725 121.240 120.500 0.026 0.000 2.120 246 R HA -0.121 4.224 4.340 0.007 0.000 0.234 246 R C 2.147 178.467 176.300 0.033 0.000 1.123 246 R CA 1.913 58.031 56.100 0.030 0.000 0.975 246 R CB -0.068 30.255 30.300 0.038 0.000 0.866 246 R HN 0.261 nan 8.270 nan 0.000 0.446 247 T N -4.707 109.871 114.554 0.040 0.000 3.022 247 T HA 0.241 4.595 4.350 0.007 0.000 0.250 247 T C 1.261 175.978 174.700 0.029 0.000 1.060 247 T CA 0.380 62.502 62.100 0.037 0.000 1.013 247 T CB 0.827 69.725 68.868 0.049 0.000 0.982 247 T HN 0.359 nan 8.240 nan 0.000 0.508 248 G N 1.751 110.566 108.800 0.025 0.000 2.155 248 G HA2 -0.198 3.767 3.960 0.007 0.000 0.257 248 G HA3 -0.198 3.767 3.960 0.007 0.000 0.257 248 G C -0.503 174.407 174.900 0.016 0.000 0.983 248 G CA 0.067 45.178 45.100 0.019 0.000 0.676 248 G HN 0.588 nan 8.290 nan 0.000 0.528 249 D N 0.946 121.359 120.400 0.021 0.000 2.277 249 D HA 0.552 5.196 4.640 0.007 0.000 0.249 249 D C 0.374 176.663 176.300 -0.019 0.000 1.134 249 D CA 0.542 54.550 54.000 0.014 0.000 0.863 249 D CB 1.296 42.118 40.800 0.037 0.000 1.143 249 D HN 0.071 nan 8.370 nan 0.000 0.458 250 T N 0.744 115.265 114.554 -0.054 0.000 2.829 250 T HA 0.795 5.149 4.350 0.007 0.000 0.280 250 T C 0.307 174.838 174.700 -0.280 0.000 0.999 250 T CA -0.613 61.387 62.100 -0.166 0.000 0.983 250 T CB 1.852 70.663 68.868 -0.096 0.000 0.968 250 T HN 0.525 nan 8.240 nan 0.000 0.446 251 G N 1.782 110.217 108.800 -0.607 0.000 2.344 251 G HA2 0.328 4.292 3.960 0.007 0.000 0.282 251 G HA3 0.328 4.292 3.960 0.007 0.000 0.282 251 G C -1.509 173.122 174.900 -0.447 0.000 1.281 251 G CA -1.027 43.741 45.100 -0.553 0.000 0.877 251 G HN 0.659 nan 8.290 nan 0.000 0.494 252 M N 0.892 120.462 119.600 -0.049 0.000 2.235 252 M HA 0.608 5.092 4.480 0.007 0.000 0.351 252 M C -0.193 176.285 176.300 0.296 0.000 1.178 252 M CA -0.159 55.241 55.300 0.167 0.000 1.143 252 M CB 1.018 33.706 32.600 0.147 0.000 1.530 252 M HN 0.561 nan 8.290 nan 0.000 0.461 253 L N 1.615 123.038 121.223 0.333 0.000 2.409 253 L HA 0.807 5.151 4.340 0.007 0.000 0.262 253 L C -2.838 173.939 176.870 -0.156 0.000 0.992 253 L CA -2.254 52.695 54.840 0.182 0.000 0.817 253 L CB 1.743 43.872 42.059 0.116 0.000 1.350 253 L HN 0.320 nan 8.230 nan 0.000 0.411 254 P HA 0.157 nan 4.420 nan 0.000 0.282 254 P C 0.284 177.304 177.300 -0.467 0.000 1.262 254 P CA -0.263 62.177 63.100 -1.100 0.000 0.773 254 P CB 1.799 32.752 31.700 -1.246 0.000 0.879 255 A N 4.710 127.270 122.820 -0.432 0.000 2.019 255 A HA -0.187 4.137 4.320 0.007 0.000 0.219 255 A C 1.594 179.125 177.584 -0.088 0.000 1.164 255 A CA 1.442 53.343 52.037 -0.227 0.000 0.644 255 A CB -1.109 17.774 19.000 -0.195 0.000 0.805 255 A HN 0.645 nan 8.150 nan 0.000 0.449 256 N N -1.556 117.121 118.700 -0.039 0.000 2.521 256 N HA -0.062 4.683 4.740 0.007 0.000 0.188 256 N C 0.373 175.957 175.510 0.122 0.000 1.146 256 N CA 0.588 53.661 53.050 0.038 0.000 0.893 256 N CB -0.542 37.949 38.487 0.007 0.000 0.975 256 N HN 0.523 nan 8.380 nan 0.000 0.451 257 Y N 0.333 120.643 120.300 0.016 0.000 2.458 257 Y HA 0.267 4.821 4.550 0.007 0.000 0.256 257 Y C 0.999 176.917 175.900 0.030 0.000 1.159 257 Y CA -0.613 57.589 58.100 0.170 0.000 1.261 257 Y CB 0.478 39.101 38.460 0.272 0.000 1.119 257 Y HN 0.027 nan 8.280 nan 0.000 0.524 258 V N -2.146 117.804 119.914 0.060 0.000 3.160 258 V HA 0.740 4.864 4.120 0.007 0.000 0.310 258 V C -0.994 175.131 176.094 0.051 0.000 1.181 258 V CA -1.315 60.980 62.300 -0.007 0.000 1.047 258 V CB 2.459 34.232 31.823 -0.083 0.000 1.068 258 V HN 0.135 nan 8.190 nan 0.000 0.441 259 E N 1.729 121.988 120.200 0.098 0.000 2.314 259 E HA 0.791 5.145 4.350 0.007 0.000 0.272 259 E C -0.523 176.111 176.600 0.058 0.000 0.884 259 E CA -0.927 55.530 56.400 0.096 0.000 0.753 259 E CB 2.292 31.981 29.700 -0.019 0.000 1.213 259 E HN 1.377 nan 8.360 nan 0.000 0.432 260 A N 3.664 126.412 122.820 -0.120 0.000 2.477 260 A HA 0.357 4.681 4.320 0.007 0.000 0.246 260 A C 0.051 177.449 177.584 -0.310 0.000 1.078 260 A CA -0.246 51.440 52.037 -0.585 0.000 0.770 260 A CB -0.064 18.621 19.000 -0.524 0.000 1.011 260 A HN 0.625 nan 8.150 nan 0.000 0.494 261 I N 0.000 120.375 120.570 -0.325 0.000 2.984 261 I HA 0.000 4.174 4.170 0.007 0.000 0.288 261 I CA 0.000 61.190 61.300 -0.184 0.000 1.566 261 I CB 0.000 37.916 38.000 -0.141 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494