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 3dfx_1_B DATA FIRST_RESID 308 DATA SEQUENCE SAARRAGTSC ANCQTTTTTL WRRNANGDPV CNACGLYYKL HNINRPLTMK DATA SEQUENCE KEGIQTRN 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 308 S HA 0.000 nan 4.470 nan 0.000 0.327 308 S C 0.000 174.608 174.600 0.014 0.000 1.055 308 S CA 0.000 58.204 58.200 0.007 0.000 1.107 308 S CB 0.000 63.204 63.200 0.007 0.000 0.593 309 A N 0.504 123.340 122.820 0.026 0.000 2.476 309 A HA 0.611 4.931 4.320 -0.000 0.000 0.275 309 A C 0.960 178.575 177.584 0.052 0.000 1.133 309 A CA 0.399 52.464 52.037 0.046 0.000 0.797 309 A CB -0.491 18.547 19.000 0.063 0.000 1.081 309 A HN 1.209 nan 8.150 nan 0.000 0.510 310 A N 3.744 126.594 122.820 0.050 0.000 2.169 310 A HA 0.239 4.558 4.320 -0.000 0.000 0.210 310 A C 1.178 178.849 177.584 0.144 0.000 1.168 310 A CA 0.255 52.311 52.037 0.033 0.000 0.813 310 A CB 0.198 19.196 19.000 -0.004 0.000 0.861 310 A HN 0.777 nan 8.150 nan 0.000 0.481 311 R N -0.893 119.722 120.500 0.192 0.000 2.720 311 R HA 0.720 5.059 4.340 -0.000 0.000 0.272 311 R C -0.409 176.048 176.300 0.262 0.000 0.991 311 R CA -0.701 55.561 56.100 0.271 0.000 1.010 311 R CB 1.455 31.845 30.300 0.149 0.000 1.141 311 R HN 0.235 nan 8.270 nan 0.000 0.494 312 R N 0.613 121.221 120.500 0.179 0.000 2.522 312 R HA 0.379 4.719 4.340 -0.000 0.000 0.283 312 R C -1.229 175.019 176.300 -0.088 0.000 1.074 312 R CA -0.420 55.685 56.100 0.007 0.000 0.925 312 R CB 1.856 32.066 30.300 -0.149 0.000 1.205 312 R HN 0.821 nan 8.270 nan 0.000 0.436 313 A N 2.024 124.808 122.820 -0.059 0.000 2.561 313 A HA 0.360 4.680 4.320 -0.000 0.000 0.234 313 A C 1.290 178.804 177.584 -0.116 0.000 1.055 313 A CA 1.069 53.066 52.037 -0.067 0.000 0.756 313 A CB -0.259 18.715 19.000 -0.044 0.000 0.986 313 A HN 1.361 nan 8.150 nan 0.000 0.505 314 G N 0.697 109.435 108.800 -0.103 0.000 2.180 314 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.263 314 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.263 314 G C 0.532 175.317 174.900 -0.191 0.000 0.989 314 G CA 1.570 46.597 45.100 -0.121 0.000 0.692 314 G HN 2.436 nan 8.290 nan 0.000 0.526 315 T N -1.622 112.767 114.554 -0.275 0.000 2.900 315 T HA 0.820 5.170 4.350 -0.000 0.000 0.295 315 T C -0.255 174.183 174.700 -0.437 0.000 1.044 315 T CA 0.809 62.635 62.100 -0.457 0.000 0.995 315 T CB 2.236 70.636 68.868 -0.780 0.000 1.072 315 T HN 1.662 nan 8.240 nan 0.000 0.473 316 S N 1.741 117.233 115.700 -0.347 0.000 2.596 316 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 316 S C -0.433 174.205 174.600 0.063 0.000 1.155 316 S CA -1.004 57.168 58.200 -0.047 0.000 0.827 316 S CB 0.876 64.085 63.200 0.014 0.000 1.130 316 S HN 1.153 nan 8.310 nan 0.000 0.467 317 C N 2.107 121.585 119.300 0.297 0.000 2.576 317 C HA 0.664 5.123 4.460 -0.000 0.000 0.401 317 C C 1.928 176.987 174.990 0.116 0.000 1.314 317 C CA 0.262 59.445 59.018 0.276 0.000 1.855 317 C CB -0.812 27.075 27.740 0.246 0.000 2.537 317 C HN 1.114 nan 8.230 nan 0.000 0.578 318 A N 4.497 127.364 122.820 0.078 0.000 2.015 318 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 318 A C 2.260 179.859 177.584 0.025 0.000 1.163 318 A CA 1.844 53.899 52.037 0.030 0.000 0.646 318 A CB -0.545 18.460 19.000 0.008 0.000 0.806 318 A HN 0.978 nan 8.150 nan 0.000 0.448 319 N N -0.647 118.074 118.700 0.035 0.000 2.336 319 N HA -0.094 4.646 4.740 -0.000 0.000 0.177 319 N C 1.544 177.062 175.510 0.013 0.000 1.018 319 N CA 1.631 54.693 53.050 0.019 0.000 0.878 319 N CB 0.162 38.661 38.487 0.020 0.000 0.997 319 N HN 0.633 nan 8.380 nan 0.000 0.433 320 C N -0.891 118.423 119.300 0.024 0.000 3.491 320 C HA 0.482 4.942 4.460 -0.000 0.000 0.298 320 C C 0.742 175.748 174.990 0.027 0.000 1.424 320 C CA -0.220 58.805 59.018 0.012 0.000 1.772 320 C CB 0.246 27.983 27.740 -0.004 0.000 2.447 320 C HN 0.342 nan 8.230 nan 0.000 0.670 321 Q N 0.749 120.578 119.800 0.049 0.000 2.324 321 Q HA -0.170 4.169 4.340 -0.000 0.000 0.200 321 Q C 0.390 176.438 176.000 0.079 0.000 0.645 321 Q CA 1.719 57.555 55.803 0.055 0.000 1.377 321 Q CB -2.567 26.189 28.738 0.030 0.000 1.486 321 Q HN 0.822 nan 8.270 nan 0.000 0.796 322 T N -0.903 113.707 114.554 0.093 0.000 2.900 322 T HA 0.289 4.638 4.350 -0.000 0.000 0.307 322 T C 1.304 176.130 174.700 0.210 0.000 1.065 322 T CA 0.740 62.903 62.100 0.104 0.000 1.105 322 T CB 0.626 69.526 68.868 0.054 0.000 0.979 322 T HN 0.409 nan 8.240 nan 0.000 0.544 323 T N -0.498 114.170 114.554 0.190 0.000 3.044 323 T HA 0.272 4.622 4.350 -0.000 0.000 0.260 323 T C 0.516 175.416 174.700 0.334 0.000 1.019 323 T CA -0.036 62.234 62.100 0.283 0.000 0.921 323 T CB -0.170 68.789 68.868 0.151 0.000 1.053 323 T HN 0.731 nan 8.240 nan 0.000 0.533 324 T N -0.834 113.814 114.554 0.157 0.000 2.861 324 T HA 0.704 5.053 4.350 -0.000 0.000 0.287 324 T C -0.797 173.777 174.700 -0.211 0.000 1.003 324 T CA -0.606 61.512 62.100 0.030 0.000 0.977 324 T CB 2.284 71.160 68.868 0.014 0.000 0.996 324 T HN 0.109 nan 8.240 nan 0.000 0.448 325 T N 0.063 114.393 114.554 -0.374 0.000 2.786 325 T HA 0.483 4.833 4.350 -0.000 0.000 0.316 325 T C 1.144 175.607 174.700 -0.394 0.000 1.503 325 T CA 0.112 61.906 62.100 -0.511 0.000 1.019 325 T CB 1.349 69.640 68.868 -0.960 0.000 1.415 325 T HN 0.924 nan 8.240 nan 0.000 0.496 326 T N 0.810 115.190 114.554 -0.290 0.000 3.043 326 T HA 0.327 4.676 4.350 -0.000 0.000 0.263 326 T C 0.548 175.132 174.700 -0.193 0.000 1.094 326 T CA 0.657 62.647 62.100 -0.183 0.000 1.127 326 T CB -0.167 68.630 68.868 -0.118 0.000 0.905 326 T HN 0.693 nan 8.240 nan 0.000 0.490 327 L N -0.762 120.288 121.223 -0.289 0.000 2.905 327 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 327 L C -2.165 174.561 176.870 -0.240 0.000 0.933 327 L CA -1.110 53.610 54.840 -0.199 0.000 1.034 327 L CB 0.926 42.939 42.059 -0.077 0.000 1.550 327 L HN 0.192 nan 8.230 nan 0.000 0.480 328 W N 5.165 126.471 121.300 0.009 0.000 2.303 328 W HA 0.598 5.258 4.660 0.000 0.000 0.318 328 W C 0.722 177.247 176.519 0.009 0.000 1.362 328 W CA -0.023 57.326 57.345 0.008 0.000 1.234 328 W CB 0.901 30.363 29.460 0.004 0.000 1.248 328 W HN 0.491 nan 8.180 nan 0.000 0.546 329 R N 1.476 122.124 120.500 0.245 0.000 3.055 329 R HA 0.639 4.979 4.340 -0.000 0.000 0.231 329 R C -0.270 176.120 176.300 0.150 0.000 1.443 329 R CA -1.143 55.047 56.100 0.149 0.000 1.063 329 R CB 1.189 31.545 30.300 0.093 0.000 1.514 329 R HN 0.223 nan 8.270 nan 0.000 0.510 330 R N 0.796 121.350 120.500 0.089 0.000 2.744 330 R HA 0.292 4.632 4.340 -0.000 0.000 0.279 330 R C -0.886 175.424 176.300 0.017 0.000 0.977 330 R CA -1.025 55.107 56.100 0.055 0.000 0.906 330 R CB 1.708 32.030 30.300 0.036 0.000 1.197 330 R HN 0.763 nan 8.270 nan 0.000 0.463 331 N N 0.117 118.806 118.700 -0.019 0.000 2.448 331 N HA 0.217 4.957 4.740 -0.000 0.000 0.274 331 N C 0.711 176.174 175.510 -0.079 0.000 1.239 331 N CA -0.332 52.662 53.050 -0.093 0.000 0.982 331 N CB 0.260 38.661 38.487 -0.142 0.000 1.199 331 N HN 0.472 nan 8.380 nan 0.000 0.576 332 A N -0.639 122.109 122.820 -0.120 0.000 2.070 332 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 332 A C 1.756 179.316 177.584 -0.040 0.000 1.159 332 A CA 1.205 53.206 52.037 -0.059 0.000 0.656 332 A CB -1.074 17.896 19.000 -0.050 0.000 0.800 332 A HN 0.851 nan 8.150 nan 0.000 0.453 333 N N -0.917 117.751 118.700 -0.053 0.000 2.467 333 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 333 N C 1.097 176.591 175.510 -0.026 0.000 1.106 333 N CA 0.877 53.906 53.050 -0.035 0.000 0.892 333 N CB 0.001 38.464 38.487 -0.039 0.000 0.969 333 N HN 0.525 nan 8.380 nan 0.000 0.454 334 G N 0.772 109.558 108.800 -0.025 0.000 2.157 334 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.239 334 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.239 334 G C -0.597 174.292 174.900 -0.019 0.000 0.982 334 G CA -0.041 45.049 45.100 -0.017 0.000 0.650 334 G HN 0.399 nan 8.290 nan 0.000 0.527 335 D N 1.242 121.629 120.400 -0.022 0.000 2.264 335 D HA 0.455 5.095 4.640 -0.000 0.000 0.249 335 D C -2.436 173.864 176.300 -0.000 0.000 1.070 335 D CA -1.179 52.807 54.000 -0.022 0.000 0.912 335 D CB 1.323 42.111 40.800 -0.022 0.000 1.193 335 D HN 0.053 nan 8.370 nan 0.000 0.427 336 P HA 0.081 nan 4.420 nan 0.000 0.275 336 P C -0.577 176.817 177.300 0.157 0.000 1.227 336 P CA -0.283 62.849 63.100 0.053 0.000 0.781 336 P CB 0.922 32.551 31.700 -0.119 0.000 0.906 337 V N 0.192 120.270 119.914 0.272 0.000 3.007 337 V HA 0.583 4.703 4.120 -0.000 0.000 0.311 337 V C 0.078 176.347 176.094 0.292 0.000 1.120 337 V CA -1.218 61.231 62.300 0.249 0.000 0.980 337 V CB 1.118 33.007 31.823 0.110 0.000 1.033 337 V HN 0.826 nan 8.190 nan 0.000 0.429 338 C N 2.120 121.503 119.300 0.139 0.000 2.639 338 C HA 0.433 4.893 4.460 -0.000 0.000 0.360 338 C C 1.943 176.870 174.990 -0.105 0.000 1.351 338 C CA 0.664 59.580 59.018 -0.170 0.000 2.408 338 C CB -0.113 27.498 27.740 -0.215 0.000 2.517 338 C HN 1.154 nan 8.230 nan 0.000 0.696 339 N N 1.134 119.720 118.700 -0.190 0.000 2.061 339 N HA -0.126 4.613 4.740 -0.000 0.000 0.193 339 N C 1.895 177.394 175.510 -0.019 0.000 1.030 339 N CA 2.592 55.587 53.050 -0.092 0.000 0.856 339 N CB -0.448 37.965 38.487 -0.122 0.000 1.023 339 N HN 0.891 nan 8.380 nan 0.000 0.424 340 A N -0.173 122.631 122.820 -0.027 0.000 1.883 340 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 340 A C 2.710 180.349 177.584 0.092 0.000 1.186 340 A CA 1.656 53.711 52.037 0.031 0.000 0.624 340 A CB -1.239 17.761 19.000 0.001 0.000 0.822 340 A HN 0.591 nan 8.150 nan 0.000 0.444 341 C N -1.168 118.169 119.300 0.062 0.000 2.440 341 C HA 0.057 4.517 4.460 -0.000 0.000 0.278 341 C C 3.001 178.097 174.990 0.177 0.000 1.295 341 C CA 0.524 59.605 59.018 0.105 0.000 1.738 341 C CB -1.573 26.203 27.740 0.059 0.000 1.987 341 C HN 0.717 nan 8.230 nan 0.000 0.492 342 G N 0.240 109.116 108.800 0.128 0.000 2.418 342 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 342 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 342 G C 1.570 176.576 174.900 0.177 0.000 1.158 342 G CA 0.547 45.731 45.100 0.140 0.000 0.771 342 G HN 0.512 nan 8.290 nan 0.000 0.545 343 L N -1.150 120.160 121.223 0.145 0.000 2.093 343 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 343 L C 2.571 179.538 176.870 0.162 0.000 1.085 343 L CA 0.971 55.884 54.840 0.121 0.000 0.755 343 L CB -0.427 41.681 42.059 0.082 0.000 0.904 343 L HN 0.279 nan 8.230 nan 0.000 0.435 344 Y N -0.433 119.937 120.300 0.118 0.000 2.181 344 Y HA -0.359 4.191 4.550 -0.001 0.000 0.288 344 Y C 2.633 178.657 175.900 0.207 0.000 1.146 344 Y CA 1.742 59.949 58.100 0.179 0.000 1.164 344 Y CB -0.399 38.160 38.460 0.164 0.000 0.982 344 Y HN 0.111 nan 8.280 nan 0.000 0.515 345 Y N 0.976 121.451 120.300 0.292 0.000 2.181 345 Y HA -0.212 4.337 4.550 -0.001 0.000 0.288 345 Y C 2.486 178.424 175.900 0.064 0.000 1.146 345 Y CA 2.185 60.401 58.100 0.193 0.000 1.164 345 Y CB -0.361 38.192 38.460 0.156 0.000 0.982 345 Y HN 0.083 nan 8.280 nan 0.000 0.515 346 K N 0.490 120.979 120.400 0.148 0.000 2.103 346 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 346 K C 1.897 178.411 176.600 -0.143 0.000 1.048 346 K CA 1.811 58.110 56.287 0.020 0.000 0.930 346 K CB -0.836 31.699 32.500 0.059 0.000 0.716 346 K HN 0.432 nan 8.250 nan 0.000 0.444 347 L N -0.342 120.751 121.223 -0.217 0.000 2.131 347 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 347 L C 1.279 177.800 176.870 -0.582 0.000 1.087 347 L CA 1.837 56.431 54.840 -0.410 0.000 0.767 347 L CB -0.277 41.464 42.059 -0.530 0.000 0.917 347 L HN 0.348 nan 8.230 nan 0.000 0.441 348 H N -1.398 117.447 119.070 -0.376 0.000 2.750 348 H HA 0.264 4.821 4.556 0.001 0.000 0.263 348 H C 0.436 175.568 175.328 -0.327 0.000 0.964 348 H CA 0.438 56.271 56.048 -0.359 0.000 1.205 348 H CB 0.252 29.716 29.762 -0.496 0.000 1.454 348 H HN 0.284 nan 8.280 nan 0.000 0.503 349 N N -0.073 118.372 118.700 -0.424 0.000 2.741 349 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 349 N C -1.026 174.199 175.510 -0.476 0.000 1.112 349 N CA 1.000 53.650 53.050 -0.667 0.000 0.750 349 N CB -1.246 37.046 38.487 -0.324 0.000 1.119 349 N HN 0.456 nan 8.380 nan 0.000 0.561 350 I N -4.499 115.941 120.570 -0.216 0.000 2.865 350 I HA 0.431 4.601 4.170 -0.000 0.000 0.302 350 I C -0.356 176.005 176.117 0.407 0.000 1.140 350 I CA -1.180 60.202 61.300 0.136 0.000 1.021 350 I CB 1.823 39.905 38.000 0.137 0.000 1.233 350 I HN -0.110 nan 8.210 nan 0.000 0.427 351 N N 2.295 121.240 118.700 0.409 0.000 2.479 351 N HA 0.173 4.913 4.740 -0.000 0.000 0.257 351 N C -0.424 175.180 175.510 0.156 0.000 1.232 351 N CA -0.532 52.716 53.050 0.331 0.000 0.920 351 N CB 0.567 39.156 38.487 0.169 0.000 1.105 351 N HN 0.505 nan 8.380 nan 0.000 0.444 352 R N 2.798 123.276 120.500 -0.037 0.000 2.449 352 R HA 0.109 4.449 4.340 -0.000 0.000 0.296 352 R C -2.161 173.943 176.300 -0.327 0.000 1.047 352 R CA -1.174 54.542 56.100 -0.639 0.000 1.018 352 R CB 0.382 30.335 30.300 -0.579 0.000 0.962 352 R HN 0.417 nan 8.270 nan 0.000 0.428 353 P HA -0.061 nan 4.420 nan 0.000 0.272 353 P C 0.366 177.584 177.300 -0.137 0.000 1.223 353 P CA -0.301 62.702 63.100 -0.161 0.000 0.784 353 P CB 0.777 32.401 31.700 -0.127 0.000 0.923 354 L N 3.187 124.362 121.223 -0.080 0.000 2.265 354 L HA -0.135 4.204 4.340 -0.000 0.000 0.215 354 L C 2.265 179.100 176.870 -0.059 0.000 1.117 354 L CA 2.470 57.274 54.840 -0.060 0.000 0.782 354 L CB -1.594 40.444 42.059 -0.035 0.000 0.914 354 L HN 0.500 nan 8.230 nan 0.000 0.441 355 T N -4.287 110.230 114.554 -0.061 0.000 2.977 355 T HA -0.199 4.150 4.350 -0.000 0.000 0.271 355 T C 1.643 176.309 174.700 -0.057 0.000 1.105 355 T CA 1.403 63.473 62.100 -0.050 0.000 1.116 355 T CB -0.407 68.435 68.868 -0.042 0.000 0.878 355 T HN 0.361 nan 8.240 nan 0.000 0.509 356 M N 0.108 119.655 119.600 -0.088 0.000 2.502 356 M HA 0.243 4.723 4.480 -0.000 0.000 0.243 356 M C 0.902 177.161 176.300 -0.068 0.000 1.130 356 M CA 0.023 55.271 55.300 -0.087 0.000 1.055 356 M CB 0.132 32.641 32.600 -0.152 0.000 1.457 356 M HN 0.096 nan 8.290 nan 0.000 0.488 357 K N 2.316 122.679 120.400 -0.062 0.000 2.416 357 K HA 0.045 4.365 4.320 -0.000 0.000 0.283 357 K C -0.520 176.063 176.600 -0.030 0.000 1.037 357 K CA 0.470 56.731 56.287 -0.044 0.000 0.995 357 K CB 0.620 33.099 32.500 -0.036 0.000 0.938 357 K HN -0.069 nan 8.250 nan 0.000 0.475 358 K N 3.072 123.457 120.400 -0.025 0.000 2.221 358 K HA 0.053 4.373 4.320 -0.000 0.000 0.243 358 K C 0.513 177.104 176.600 -0.014 0.000 0.968 358 K CA -0.571 55.705 56.287 -0.018 0.000 0.846 358 K CB 1.657 34.147 32.500 -0.016 0.000 1.141 358 K HN 0.593 nan 8.250 nan 0.000 0.434 359 E N 0.925 121.118 120.200 -0.011 0.000 2.058 359 E HA -0.103 4.246 4.350 -0.000 0.000 0.194 359 E C 0.693 177.288 176.600 -0.009 0.000 0.997 359 E CA 1.620 58.015 56.400 -0.008 0.000 0.801 359 E CB -0.076 29.620 29.700 -0.006 0.000 0.746 359 E HN 0.728 nan 8.360 nan 0.000 0.450 360 G N -1.253 107.541 108.800 -0.011 0.000 3.140 360 G HA2 0.620 4.579 3.960 -0.000 0.000 0.271 360 G HA3 0.620 4.579 3.960 -0.000 0.000 0.271 360 G C -1.061 173.827 174.900 -0.020 0.000 1.370 360 G CA -0.784 44.308 45.100 -0.013 0.000 1.014 360 G HN 0.110 nan 8.290 nan 0.000 0.541 361 I N 0.809 121.365 120.570 -0.023 0.000 2.433 361 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 361 I C -0.525 175.578 176.117 -0.023 0.000 1.001 361 I CA -0.827 60.455 61.300 -0.030 0.000 1.119 361 I CB 2.164 40.137 38.000 -0.045 0.000 1.289 361 I HN 0.218 nan 8.210 nan 0.000 0.438 362 Q N 3.512 123.300 119.800 -0.020 0.000 2.256 362 Q HA 0.455 4.795 4.340 -0.000 0.000 0.232 362 Q C -0.030 175.961 176.000 -0.016 0.000 0.965 362 Q CA -0.323 55.471 55.803 -0.014 0.000 0.908 362 Q CB 1.570 30.302 28.738 -0.010 0.000 1.209 362 Q HN 0.764 nan 8.270 nan 0.000 0.489 363 T N -1.612 112.934 114.554 -0.012 0.000 2.932 363 T HA 0.858 5.208 4.350 -0.000 0.000 0.289 363 T C -0.243 174.452 174.700 -0.009 0.000 1.039 363 T CA -0.985 61.108 62.100 -0.012 0.000 1.024 363 T CB 1.823 70.685 68.868 -0.010 0.000 1.090 363 T HN 0.441 nan 8.240 nan 0.000 0.496 364 R N 1.315 121.810 120.500 -0.009 0.000 2.725 364 R HA 0.464 4.804 4.340 -0.000 0.000 0.277 364 R C 0.117 176.414 176.300 -0.005 0.000 0.987 364 R CA -0.998 55.099 56.100 -0.006 0.000 0.901 364 R CB 1.499 31.795 30.300 -0.006 0.000 1.207 364 R HN 0.968 nan 8.270 nan 0.000 0.463 365 N N 0.000 118.698 118.700 -0.004 0.000 1.763 365 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 365 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 365 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667