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 1sem_1_B DATA FIRST_RESID 156 DATA SEQUENCE TKFVQALFDF NPQESGELAF KRGDVITLIN KDDPNWWEGQ LNNRRGIFPS DATA SEQUENCE NYVCPYN 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 156 T HA 0.000 nan 4.350 nan 0.000 0.228 156 T C 0.000 174.486 174.700 -0.356 0.000 1.109 156 T CA 0.000 61.954 62.100 -0.244 0.000 1.349 156 T CB 0.000 68.742 68.868 -0.210 0.000 0.612 157 K N 1.438 121.538 120.400 -0.499 0.000 2.328 157 K HA 0.846 5.167 4.320 0.000 0.000 0.246 157 K C -1.398 174.825 176.600 -0.629 0.000 0.955 157 K CA -0.818 55.236 56.287 -0.389 0.000 0.817 157 K CB 1.681 34.067 32.500 -0.191 0.000 1.208 157 K HN 0.398 nan 8.250 nan 0.000 0.432 158 F N 0.401 120.395 119.950 0.075 0.000 2.603 158 F HA 0.555 5.082 4.527 -0.000 0.000 0.317 158 F C -0.364 175.503 175.800 0.112 0.000 1.066 158 F CA -1.030 57.016 58.000 0.078 0.000 0.941 158 F CB 1.862 40.936 39.000 0.122 0.000 1.291 158 F HN 0.156 nan 8.300 nan 0.000 0.472 159 V N -0.515 119.535 119.914 0.228 0.000 3.049 159 V HA 0.713 4.834 4.120 0.000 0.000 0.309 159 V C -1.461 174.613 176.094 -0.034 0.000 1.148 159 V CA -0.979 61.411 62.300 0.151 0.000 0.990 159 V CB 1.658 33.589 31.823 0.179 0.000 1.039 159 V HN 0.860 nan 8.190 nan 0.000 0.430 160 Q N 2.893 122.676 119.800 -0.029 0.000 2.309 160 Q HA 0.866 5.206 4.340 0.000 0.000 0.264 160 Q C -0.276 175.592 176.000 -0.220 0.000 1.008 160 Q CA -0.667 55.040 55.803 -0.160 0.000 0.853 160 Q CB 2.258 30.996 28.738 -0.000 0.000 1.314 160 Q HN 1.378 nan 8.270 nan 0.000 0.448 161 A N 2.931 125.554 122.820 -0.328 0.000 2.409 161 A HA 0.265 4.585 4.320 0.000 0.000 0.267 161 A C 0.324 177.781 177.584 -0.211 0.000 1.127 161 A CA -0.535 51.325 52.037 -0.296 0.000 0.795 161 A CB 0.143 18.968 19.000 -0.292 0.000 1.061 161 A HN 0.736 nan 8.150 nan 0.000 0.502 162 L N 1.911 122.926 121.223 -0.347 0.000 2.375 162 L HA 0.273 4.613 4.340 0.000 0.000 0.215 162 L C -0.206 176.043 176.870 -1.035 0.000 1.108 162 L CA 1.321 55.697 54.840 -0.773 0.000 0.830 162 L CB -1.338 40.020 42.059 -1.169 0.000 0.959 162 L HN 0.678 nan 8.230 nan 0.000 0.457 163 F N -2.430 117.599 119.950 0.132 0.000 2.662 163 F HA 0.416 4.942 4.527 -0.001 0.000 0.312 163 F C -0.049 175.980 175.800 0.382 0.000 1.113 163 F CA -1.888 56.213 58.000 0.169 0.000 0.951 163 F CB 0.493 39.510 39.000 0.029 0.000 1.344 163 F HN -0.330 nan 8.300 nan 0.000 0.462 164 D N 0.934 121.610 120.400 0.461 0.000 2.372 164 D HA 0.206 4.847 4.640 0.000 0.000 0.243 164 D C -1.076 175.426 176.300 0.337 0.000 1.121 164 D CA 0.414 54.620 54.000 0.343 0.000 0.898 164 D CB 0.943 41.853 40.800 0.185 0.000 1.202 164 D HN 0.352 nan 8.370 nan 0.000 0.428 165 F N 1.455 121.248 119.950 -0.260 0.000 2.507 165 F HA 0.335 4.862 4.527 -0.000 0.000 0.328 165 F C -0.918 174.651 175.800 -0.385 0.000 1.136 165 F CA -1.112 56.585 58.000 -0.504 0.000 0.930 165 F CB 1.070 39.333 39.000 -1.227 0.000 1.166 165 F HN 0.027 nan 8.300 nan 0.000 0.436 166 N N 7.394 125.593 118.700 -0.836 0.000 2.485 166 N HA 0.453 5.193 4.740 0.000 0.000 0.243 166 N C -2.665 172.258 175.510 -0.978 0.000 0.987 166 N CA -1.620 51.012 53.050 -0.697 0.000 0.940 166 N CB 1.158 39.451 38.487 -0.323 0.000 1.122 166 N HN 0.282 nan 8.380 nan 0.000 0.509 167 P HA -0.035 nan 4.420 nan 0.000 0.265 167 P C 0.130 177.259 177.300 -0.286 0.000 1.187 167 P CA 0.086 62.849 63.100 -0.562 0.000 0.766 167 P CB 0.761 32.298 31.700 -0.272 0.000 0.820 168 Q N 1.011 120.729 119.800 -0.137 0.000 2.353 168 Q HA 0.124 4.464 4.340 0.000 0.000 0.240 168 Q C -0.007 175.966 176.000 -0.046 0.000 0.868 168 Q CA 0.793 56.556 55.803 -0.068 0.000 0.944 168 Q CB 0.875 29.610 28.738 -0.006 0.000 1.104 168 Q HN 0.614 nan 8.270 nan 0.000 0.531 169 E N 0.297 120.474 120.200 -0.037 0.000 2.393 169 E HA 0.257 4.607 4.350 0.000 0.000 0.273 169 E C -0.871 175.711 176.600 -0.030 0.000 0.918 169 E CA -0.478 55.897 56.400 -0.041 0.000 0.773 169 E CB 1.941 31.603 29.700 -0.063 0.000 1.275 169 E HN 0.041 nan 8.360 nan 0.000 0.451 170 S N -0.217 115.465 115.700 -0.029 0.000 2.568 170 S HA 0.371 4.842 4.470 0.000 0.000 0.282 170 S C 1.089 175.686 174.600 -0.004 0.000 1.338 170 S CA 0.377 58.569 58.200 -0.014 0.000 1.045 170 S CB 0.836 64.028 63.200 -0.014 0.000 0.873 170 S HN 0.972 nan 8.310 nan 0.000 0.516 171 G N 1.082 109.896 108.800 0.024 0.000 2.175 171 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 171 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 171 G C -0.306 174.656 174.900 0.102 0.000 0.982 171 G CA 0.108 45.236 45.100 0.045 0.000 0.641 171 G HN 0.814 nan 8.290 nan 0.000 0.527 172 E N -0.102 120.173 120.200 0.125 0.000 2.197 172 E HA 0.548 4.899 4.350 0.000 0.000 0.281 172 E C -0.210 176.557 176.600 0.277 0.000 0.995 172 E CA -0.863 55.701 56.400 0.273 0.000 0.808 172 E CB 1.830 31.714 29.700 0.306 0.000 1.093 172 E HN 0.221 nan 8.360 nan 0.000 0.394 173 L N 3.217 124.700 121.223 0.434 0.000 2.313 173 L HA 0.323 4.664 4.340 0.000 0.000 0.282 173 L C -0.411 176.655 176.870 0.328 0.000 1.092 173 L CA 0.081 55.153 54.840 0.386 0.000 0.831 173 L CB 0.482 42.847 42.059 0.511 0.000 1.159 173 L HN 0.575 nan 8.230 nan 0.000 0.442 174 A N 5.511 128.403 122.820 0.121 0.000 2.388 174 A HA 0.646 4.966 4.320 0.000 0.000 0.257 174 A C -0.703 176.954 177.584 0.122 0.000 1.095 174 A CA -0.131 51.875 52.037 -0.050 0.000 0.791 174 A CB -0.086 18.871 19.000 -0.072 0.000 1.029 174 A HN 0.796 nan 8.150 nan 0.000 0.489 175 F N -0.860 119.153 119.950 0.106 0.000 2.741 175 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 175 F C -0.856 174.997 175.800 0.087 0.000 1.149 175 F CA -1.266 56.779 58.000 0.076 0.000 0.930 175 F CB 1.073 40.096 39.000 0.039 0.000 1.312 175 F HN 0.484 nan 8.300 nan 0.000 0.450 176 K N 0.609 121.241 120.400 0.387 0.000 2.295 176 K HA 0.496 4.816 4.320 0.000 0.000 0.239 176 K C -0.749 176.001 176.600 0.250 0.000 0.991 176 K CA -1.320 55.120 56.287 0.256 0.000 0.845 176 K CB 2.248 34.827 32.500 0.132 0.000 1.197 176 K HN 0.771 nan 8.250 nan 0.000 0.441 177 R N 0.137 120.745 120.500 0.179 0.000 2.585 177 R HA -0.044 4.297 4.340 0.000 0.000 0.275 177 R C 0.651 176.962 176.300 0.017 0.000 1.018 177 R CA 1.839 57.991 56.100 0.086 0.000 1.072 177 R CB -0.151 30.181 30.300 0.054 0.000 0.953 177 R HN 0.910 nan 8.270 nan 0.000 0.419 178 G N 2.840 111.611 108.800 -0.048 0.000 2.225 178 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 178 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 178 G C -0.272 174.555 174.900 -0.122 0.000 0.988 178 G CA 0.243 45.300 45.100 -0.072 0.000 0.625 178 G HN 0.679 nan 8.290 nan 0.000 0.527 179 D N 0.480 120.810 120.400 -0.116 0.000 2.443 179 D HA 0.407 5.047 4.640 0.000 0.000 0.239 179 D C 0.538 176.660 176.300 -0.296 0.000 1.136 179 D CA 0.174 54.078 54.000 -0.159 0.000 0.879 179 D CB 1.625 42.377 40.800 -0.082 0.000 1.195 179 D HN 0.153 nan 8.370 nan 0.000 0.443 180 V N 4.222 123.935 119.914 -0.335 0.000 2.364 180 V HA 0.238 4.358 4.120 0.000 0.000 0.272 180 V C 0.376 176.325 176.094 -0.241 0.000 1.036 180 V CA -0.568 61.462 62.300 -0.451 0.000 0.880 180 V CB 0.768 32.132 31.823 -0.765 0.000 0.991 180 V HN 0.298 nan 8.190 nan 0.000 0.460 181 I N 4.041 124.482 120.570 -0.214 0.000 2.392 181 I HA 0.346 4.516 4.170 0.000 0.000 0.295 181 I C 0.682 176.843 176.117 0.074 0.000 0.985 181 I CA 0.216 61.440 61.300 -0.127 0.000 1.221 181 I CB 1.809 39.577 38.000 -0.386 0.000 1.366 181 I HN 0.495 nan 8.210 nan 0.000 0.467 182 T N 6.757 121.383 114.554 0.119 0.000 2.780 182 T HA 0.426 4.777 4.350 0.000 0.000 0.294 182 T C 0.118 174.822 174.700 0.007 0.000 0.949 182 T CA -0.499 61.623 62.100 0.037 0.000 1.074 182 T CB 0.272 69.165 68.868 0.042 0.000 0.910 182 T HN 0.273 nan 8.240 nan 0.000 0.501 183 L N 4.148 125.324 121.223 -0.078 0.000 2.410 183 L HA 0.298 4.638 4.340 0.000 0.000 0.273 183 L C 1.083 177.919 176.870 -0.056 0.000 1.144 183 L CA -0.047 54.786 54.840 -0.011 0.000 0.863 183 L CB 0.495 42.500 42.059 -0.090 0.000 1.140 183 L HN 0.740 nan 8.230 nan 0.000 0.463 184 I N 2.130 122.704 120.570 0.005 0.000 3.445 184 I HA 0.125 4.295 4.170 0.000 0.000 0.288 184 I C 0.563 176.650 176.117 -0.050 0.000 1.198 184 I CA 0.282 61.574 61.300 -0.015 0.000 1.417 184 I CB 0.423 38.445 38.000 0.036 0.000 1.205 184 I HN 0.624 nan 8.210 nan 0.000 0.448 185 N N 1.431 120.093 118.700 -0.063 0.000 2.504 185 N HA 0.174 4.915 4.740 0.000 0.000 0.268 185 N C -1.292 174.078 175.510 -0.234 0.000 1.184 185 N CA -0.257 52.723 53.050 -0.116 0.000 0.875 185 N CB 1.974 40.430 38.487 -0.052 0.000 1.630 185 N HN 0.080 nan 8.380 nan 0.000 0.486 186 K N 1.210 121.395 120.400 -0.358 0.000 3.257 186 K HA 0.255 4.575 4.320 0.000 0.000 0.196 186 K C -0.756 175.640 176.600 -0.339 0.000 1.089 186 K CA -0.502 55.350 56.287 -0.725 0.000 0.959 186 K CB 0.405 32.066 32.500 -1.398 0.000 0.719 186 K HN 0.179 nan 8.250 nan 0.000 0.446 187 D N 1.644 121.971 120.400 -0.123 0.000 2.123 187 D HA -0.102 4.538 4.640 0.000 0.000 0.200 187 D C -0.284 176.055 176.300 0.064 0.000 0.976 187 D CA 1.185 55.166 54.000 -0.032 0.000 0.831 187 D CB 0.182 40.973 40.800 -0.016 0.000 0.974 187 D HN 0.485 nan 8.370 nan 0.000 0.469 188 D N 0.284 120.767 120.400 0.138 0.000 2.348 188 D HA 0.037 4.678 4.640 0.000 0.000 0.253 188 D C -1.506 174.990 176.300 0.327 0.000 1.161 188 D CA -1.552 52.570 54.000 0.203 0.000 0.876 188 D CB 1.714 42.646 40.800 0.221 0.000 1.160 188 D HN -0.050 nan 8.370 nan 0.000 0.459 189 P HA -0.100 nan 4.420 nan 0.000 0.225 189 P C -0.009 177.327 177.300 0.059 0.000 1.148 189 P CA 1.088 64.344 63.100 0.260 0.000 0.779 189 P CB 0.370 32.154 31.700 0.141 0.000 0.780 190 N N -1.851 116.847 118.700 -0.003 0.000 2.499 190 N HA 0.022 4.762 4.740 0.000 0.000 0.182 190 N C -0.151 174.980 175.510 -0.632 0.000 1.034 190 N CA 0.230 53.102 53.050 -0.296 0.000 0.882 190 N CB -0.049 38.362 38.487 -0.126 0.000 1.125 190 N HN 0.099 nan 8.380 nan 0.000 0.436 191 W N 0.746 121.969 121.300 -0.128 0.000 2.318 191 W HA 0.401 5.062 4.660 0.002 0.000 0.315 191 W C -0.990 175.508 176.519 -0.035 0.000 1.033 191 W CA -0.877 56.360 57.345 -0.180 0.000 1.275 191 W CB 0.536 29.929 29.460 -0.111 0.000 1.250 191 W HN -0.051 nan 8.180 nan 0.000 0.421 192 W N 1.995 122.990 121.300 -0.508 0.000 2.509 192 W HA 0.430 5.090 4.660 0.000 0.000 0.351 192 W C -0.043 176.048 176.519 -0.712 0.000 1.107 192 W CA -1.896 55.075 57.345 -0.624 0.000 1.264 192 W CB 0.873 29.882 29.460 -0.752 0.000 1.312 192 W HN 0.230 nan 8.180 nan 0.000 0.608 193 E N 0.701 120.866 120.200 -0.058 0.000 2.171 193 E HA 0.631 4.982 4.350 0.000 0.000 0.271 193 E C -0.176 176.590 176.600 0.275 0.000 0.916 193 E CA -0.303 56.150 56.400 0.089 0.000 0.774 193 E CB 1.243 30.990 29.700 0.078 0.000 1.128 193 E HN 0.569 nan 8.360 nan 0.000 0.403 194 G N 2.468 111.549 108.800 0.469 0.000 2.727 194 G HA2 0.363 4.323 3.960 0.000 0.000 0.289 194 G HA3 0.363 4.323 3.960 0.000 0.000 0.289 194 G C -1.619 173.443 174.900 0.271 0.000 1.418 194 G CA -0.617 44.738 45.100 0.425 0.000 0.818 194 G HN 0.456 nan 8.290 nan 0.000 0.486 195 Q N -0.624 119.281 119.800 0.175 0.000 2.321 195 Q HA 0.662 5.002 4.340 0.000 0.000 0.270 195 Q C -1.696 174.366 176.000 0.103 0.000 1.032 195 Q CA -0.605 55.276 55.803 0.129 0.000 0.784 195 Q CB 1.869 30.663 28.738 0.094 0.000 1.264 195 Q HN 0.487 nan 8.270 nan 0.000 0.448 196 L N 5.239 126.522 121.223 0.100 0.000 2.401 196 L HA 0.533 4.874 4.340 0.000 0.000 0.263 196 L C -0.257 176.652 176.870 0.065 0.000 1.004 196 L CA 0.324 55.206 54.840 0.070 0.000 0.881 196 L CB 0.479 42.585 42.059 0.078 0.000 1.219 196 L HN 0.917 nan 8.230 nan 0.000 0.441 197 N N 3.161 121.894 118.700 0.054 0.000 1.584 197 N HA -0.319 4.421 4.740 0.000 0.000 0.165 197 N C 0.393 175.934 175.510 0.051 0.000 0.759 197 N CA 2.264 55.341 53.050 0.045 0.000 1.144 197 N CB -0.621 37.888 38.487 0.036 0.000 1.365 197 N HN 0.835 nan 8.380 nan 0.000 0.454 198 N N 0.832 119.561 118.700 0.048 0.000 2.203 198 N HA 0.237 4.978 4.740 0.000 0.000 0.207 198 N C -0.177 175.367 175.510 0.056 0.000 1.130 198 N CA 0.190 53.268 53.050 0.047 0.000 0.861 198 N CB 0.210 38.720 38.487 0.037 0.000 1.005 198 N HN 0.405 nan 8.380 nan 0.000 0.507 199 R N 0.307 120.849 120.500 0.070 0.000 2.474 199 R HA 0.508 4.848 4.340 0.000 0.000 0.295 199 R C -0.461 175.905 176.300 0.110 0.000 0.980 199 R CA -0.715 55.437 56.100 0.085 0.000 0.934 199 R CB 1.773 32.128 30.300 0.092 0.000 1.101 199 R HN 0.118 nan 8.270 nan 0.000 0.469 200 R N 0.925 121.497 120.500 0.119 0.000 2.651 200 R HA 0.648 4.988 4.340 0.000 0.000 0.278 200 R C -1.208 175.193 176.300 0.169 0.000 1.010 200 R CA -0.467 55.719 56.100 0.144 0.000 0.896 200 R CB 2.098 32.462 30.300 0.107 0.000 1.211 200 R HN 0.836 nan 8.270 nan 0.000 0.456 201 G N 3.021 111.960 108.800 0.231 0.000 2.340 201 G HA2 0.265 4.225 3.960 0.000 0.000 0.299 201 G HA3 0.265 4.225 3.960 0.000 0.000 0.299 201 G C -1.283 173.813 174.900 0.327 0.000 1.291 201 G CA -0.650 44.595 45.100 0.242 0.000 0.841 201 G HN 0.674 nan 8.290 nan 0.000 0.500 202 I N -1.506 119.246 120.570 0.303 0.000 2.676 202 I HA 0.965 5.135 4.170 0.000 0.000 0.309 202 I C -0.502 175.903 176.117 0.481 0.000 0.990 202 I CA -1.102 60.366 61.300 0.281 0.000 1.168 202 I CB 1.798 39.926 38.000 0.214 0.000 1.343 202 I HN 0.692 nan 8.210 nan 0.000 0.482 203 F N 1.429 121.605 119.950 0.376 0.000 2.713 203 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 203 F C -3.229 172.303 175.800 -0.446 0.000 1.141 203 F CA -2.957 55.037 58.000 -0.010 0.000 0.939 203 F CB 0.478 39.589 39.000 0.184 0.000 1.325 203 F HN 0.157 nan 8.300 nan 0.000 0.453 204 P HA 0.205 nan 4.420 nan 0.000 0.276 204 P C 0.442 177.459 177.300 -0.471 0.000 1.243 204 P CA -0.083 62.400 63.100 -1.028 0.000 0.768 204 P CB 1.453 32.506 31.700 -1.079 0.000 0.856 205 S N 2.606 117.795 115.700 -0.851 0.000 2.423 205 S HA -0.170 4.300 4.470 0.000 0.000 0.231 205 S C 1.330 175.614 174.600 -0.527 0.000 1.014 205 S CA 0.961 58.477 58.200 -1.139 0.000 0.965 205 S CB -1.017 60.936 63.200 -2.079 0.000 0.785 205 S HN 0.523 nan 8.310 nan 0.000 0.495 206 N N 0.135 118.660 118.700 -0.292 0.000 2.575 206 N HA -0.068 4.672 4.740 0.000 0.000 0.192 206 N C 0.272 175.841 175.510 0.098 0.000 1.200 206 N CA 0.386 53.384 53.050 -0.088 0.000 0.897 206 N CB -0.606 37.830 38.487 -0.084 0.000 0.990 206 N HN 0.514 nan 8.380 nan 0.000 0.449 207 Y N 0.186 120.484 120.300 -0.003 0.000 2.467 207 Y HA 0.257 4.808 4.550 0.002 0.000 0.250 207 Y C 0.969 176.922 175.900 0.088 0.000 1.155 207 Y CA -0.562 57.679 58.100 0.235 0.000 1.249 207 Y CB 0.702 39.334 38.460 0.285 0.000 1.146 207 Y HN 0.039 nan 8.280 nan 0.000 0.524 208 V N -2.756 117.208 119.914 0.084 0.000 3.167 208 V HA 0.848 4.968 4.120 0.000 0.000 0.310 208 V C -0.567 175.539 176.094 0.021 0.000 1.207 208 V CA -1.500 60.788 62.300 -0.021 0.000 1.059 208 V CB 1.757 33.553 31.823 -0.045 0.000 1.079 208 V HN 0.071 nan 8.190 nan 0.000 0.446 209 C N -1.833 117.493 119.300 0.043 0.000 3.239 209 C HA 0.843 5.304 4.460 0.000 0.000 0.317 209 C C -3.083 171.992 174.990 0.141 0.000 1.310 209 C CA -1.842 57.234 59.018 0.097 0.000 1.371 209 C CB 1.063 28.827 27.740 0.040 0.000 1.714 209 C HN 0.874 nan 8.230 nan 0.000 0.473 210 P HA -0.037 nan 4.420 nan 0.000 0.261 210 P C -0.629 176.776 177.300 0.176 0.000 1.165 210 P CA 0.670 63.866 63.100 0.160 0.000 0.759 210 P CB -0.038 31.726 31.700 0.107 0.000 0.772 211 Y N 3.384 123.732 120.300 0.081 0.000 2.524 211 Y HA 0.296 4.846 4.550 0.000 0.000 0.266 211 Y C 0.207 176.144 175.900 0.063 0.000 1.180 211 Y CA 0.096 58.230 58.100 0.056 0.000 1.244 211 Y CB 0.245 38.744 38.460 0.066 0.000 1.125 211 Y HN 0.332 nan 8.280 nan 0.000 0.524 212 N N 0.000 118.717 118.700 0.028 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 212 N CB 0.000 38.492 38.487 0.008 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667