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_A 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 0.000 174.610 174.600 0.016 0.000 1.055 308 S CA 0.000 58.206 58.200 0.010 0.000 1.107 308 S CB 0.000 63.207 63.200 0.012 0.000 0.593 309 A N 0.418 123.254 122.820 0.027 0.000 2.404 309 A HA 0.675 4.995 4.320 0.000 0.000 0.273 309 A C 0.780 178.396 177.584 0.053 0.000 1.144 309 A CA 0.413 52.475 52.037 0.043 0.000 0.806 309 A CB -0.055 18.977 19.000 0.052 0.000 1.080 309 A HN 1.203 nan 8.150 nan 0.000 0.509 310 A N 3.469 126.323 122.820 0.056 0.000 2.288 310 A HA 0.260 4.581 4.320 0.000 0.000 0.216 310 A C 1.242 178.930 177.584 0.173 0.000 1.199 310 A CA 0.005 52.070 52.037 0.048 0.000 0.891 310 A CB 0.170 19.166 19.000 -0.007 0.000 0.923 310 A HN 0.800 nan 8.150 nan 0.000 0.500 311 R N -0.856 119.757 120.500 0.190 0.000 2.527 311 R HA 0.757 5.097 4.340 0.000 0.000 0.243 311 R C -0.089 176.359 176.300 0.246 0.000 1.206 311 R CA -0.541 55.706 56.100 0.245 0.000 1.134 311 R CB 0.601 30.980 30.300 0.131 0.000 1.347 311 R HN 0.290 nan 8.270 nan 0.000 0.580 312 R N -0.789 119.786 120.500 0.126 0.000 2.725 312 R HA 0.221 4.561 4.340 0.000 0.000 0.254 312 R C -1.765 174.490 176.300 -0.076 0.000 1.076 312 R CA -0.402 55.694 56.100 -0.006 0.000 0.940 312 R CB 1.421 31.642 30.300 -0.132 0.000 1.260 312 R HN 0.780 nan 8.270 nan 0.000 0.466 313 A N 1.897 124.675 122.820 -0.069 0.000 2.553 313 A HA 0.383 4.703 4.320 0.000 0.000 0.258 313 A C 1.073 178.591 177.584 -0.110 0.000 1.069 313 A CA 1.212 53.207 52.037 -0.070 0.000 0.767 313 A CB -0.627 18.341 19.000 -0.052 0.000 0.997 313 A HN 1.479 nan 8.150 nan 0.000 0.512 314 G N 2.050 110.794 108.800 -0.094 0.000 2.350 314 G HA2 0.007 3.968 3.960 0.000 0.000 0.298 314 G HA3 0.007 3.968 3.960 0.000 0.000 0.298 314 G C 0.151 174.947 174.900 -0.173 0.000 1.037 314 G CA 0.696 45.732 45.100 -0.107 0.000 1.074 314 G HN 1.759 nan 8.290 nan 0.000 0.511 315 T N -0.754 113.670 114.554 -0.217 0.000 3.041 315 T HA 0.744 5.094 4.350 0.000 0.000 0.321 315 T C -0.300 174.236 174.700 -0.273 0.000 1.184 315 T CA 0.560 62.438 62.100 -0.370 0.000 1.050 315 T CB 1.546 69.966 68.868 -0.747 0.000 1.159 315 T HN 1.637 nan 8.240 nan 0.000 0.469 316 S N 2.161 117.762 115.700 -0.164 0.000 2.556 316 S HA 0.562 5.032 4.470 0.000 0.000 0.271 316 S C -0.088 174.614 174.600 0.170 0.000 1.135 316 S CA -0.911 57.359 58.200 0.116 0.000 0.858 316 S CB 0.875 64.122 63.200 0.078 0.000 1.114 316 S HN 0.992 nan 8.310 nan 0.000 0.468 317 C N 2.111 121.619 119.300 0.347 0.000 2.642 317 C HA 0.555 5.016 4.460 0.000 0.000 0.420 317 C C 1.528 176.597 174.990 0.131 0.000 1.349 317 C CA 0.436 59.626 59.018 0.287 0.000 1.821 317 C CB -0.860 27.005 27.740 0.208 0.000 2.637 317 C HN 1.129 nan 8.230 nan 0.000 0.605 318 A N 5.207 128.087 122.820 0.101 0.000 2.840 318 A HA 0.218 4.538 4.320 0.000 0.000 0.269 318 A C 0.997 178.603 177.584 0.035 0.000 1.439 318 A CA 0.508 52.572 52.037 0.046 0.000 1.083 318 A CB -0.734 18.280 19.000 0.024 0.000 1.019 318 A HN 1.049 nan 8.150 nan 0.000 0.607 319 N N -2.206 116.520 118.700 0.042 0.000 2.450 319 N HA -0.108 4.632 4.740 0.000 0.000 0.317 319 N C 1.249 176.769 175.510 0.018 0.000 0.651 319 N CA 0.743 53.809 53.050 0.027 0.000 1.030 319 N CB 0.024 38.529 38.487 0.029 0.000 2.010 319 N HN 0.585 nan 8.380 nan 0.000 1.425 320 C N 1.676 120.989 119.300 0.023 0.000 3.038 320 C HA 0.444 4.904 4.460 0.000 0.000 0.279 320 C C 0.319 175.326 174.990 0.028 0.000 1.276 320 C CA 0.232 59.255 59.018 0.009 0.000 1.697 320 C CB -0.455 27.278 27.740 -0.011 0.000 2.032 320 C HN 0.545 nan 8.230 nan 0.000 0.636 321 Q N 1.399 121.232 119.800 0.054 0.000 2.494 321 Q HA -0.159 4.181 4.340 0.000 0.000 0.272 321 Q C 0.242 176.295 176.000 0.087 0.000 1.145 321 Q CA 1.458 57.303 55.803 0.069 0.000 0.943 321 Q CB -2.534 26.228 28.738 0.040 0.000 1.338 321 Q HN 0.799 nan 8.270 nan 0.000 0.492 322 T N -1.306 113.312 114.554 0.108 0.000 2.882 322 T HA 0.439 4.789 4.350 0.000 0.000 0.287 322 T C 1.247 176.081 174.700 0.224 0.000 1.014 322 T CA 0.394 62.556 62.100 0.104 0.000 1.049 322 T CB 0.744 69.628 68.868 0.026 0.000 1.001 322 T HN 0.408 nan 8.240 nan 0.000 0.525 323 T N -1.075 113.593 114.554 0.189 0.000 3.040 323 T HA 0.243 4.594 4.350 0.000 0.000 0.266 323 T C 0.351 175.219 174.700 0.280 0.000 1.005 323 T CA -0.126 62.141 62.100 0.278 0.000 0.906 323 T CB -0.095 68.865 68.868 0.153 0.000 1.082 323 T HN 0.685 nan 8.240 nan 0.000 0.531 324 T N -0.212 114.417 114.554 0.125 0.000 2.930 324 T HA 0.608 4.958 4.350 0.000 0.000 0.313 324 T C -0.871 173.745 174.700 -0.140 0.000 1.019 324 T CA -0.534 61.587 62.100 0.034 0.000 1.004 324 T CB 1.553 70.433 68.868 0.020 0.000 0.987 324 T HN 0.057 nan 8.240 nan 0.000 0.456 325 T N 1.592 115.962 114.554 -0.308 0.000 2.921 325 T HA 0.442 4.792 4.350 0.000 0.000 0.297 325 T C 1.511 175.999 174.700 -0.354 0.000 1.013 325 T CA 0.027 61.846 62.100 -0.468 0.000 0.990 325 T CB 1.561 69.882 68.868 -0.913 0.000 1.023 325 T HN 0.794 nan 8.240 nan 0.000 0.447 326 T N 2.806 117.228 114.554 -0.220 0.000 2.918 326 T HA 0.007 4.358 4.350 0.000 0.000 0.271 326 T C 0.546 175.158 174.700 -0.146 0.000 1.104 326 T CA 0.895 62.914 62.100 -0.135 0.000 1.114 326 T CB -0.297 68.517 68.868 -0.090 0.000 0.855 326 T HN 0.497 nan 8.240 nan 0.000 0.518 327 L N -0.777 120.295 121.223 -0.252 0.000 2.676 327 L HA 0.522 4.862 4.340 0.000 0.000 0.262 327 L C -2.132 174.573 176.870 -0.275 0.000 0.932 327 L CA -1.256 53.474 54.840 -0.182 0.000 0.932 327 L CB 1.166 43.178 42.059 -0.078 0.000 1.355 327 L HN 0.195 nan 8.230 nan 0.000 0.421 328 W N 5.625 126.930 121.300 0.007 0.000 2.356 328 W HA 0.580 5.240 4.660 0.000 0.000 0.311 328 W C 0.775 177.297 176.519 0.005 0.000 1.328 328 W CA -0.090 57.258 57.345 0.005 0.000 1.251 328 W CB 0.825 30.286 29.460 0.002 0.000 1.280 328 W HN 0.475 nan 8.180 nan 0.000 0.524 329 R N 1.598 122.215 120.500 0.195 0.000 2.748 329 R HA 0.778 5.118 4.340 0.000 0.000 0.220 329 R C -0.532 175.857 176.300 0.149 0.000 1.404 329 R CA -1.276 54.903 56.100 0.131 0.000 1.039 329 R CB 0.762 31.104 30.300 0.070 0.000 1.904 329 R HN 0.325 nan 8.270 nan 0.000 0.529 330 R N 0.886 121.435 120.500 0.083 0.000 2.603 330 R HA 0.095 4.436 4.340 0.000 0.000 0.280 330 R C -1.429 174.869 176.300 -0.003 0.000 1.185 330 R CA -0.447 55.684 56.100 0.052 0.000 1.039 330 R CB 0.621 30.949 30.300 0.045 0.000 1.247 330 R HN 0.810 nan 8.270 nan 0.000 0.413 331 N N 2.631 121.307 118.700 -0.039 0.000 2.288 331 N HA 0.086 4.826 4.740 0.000 0.000 0.237 331 N C 0.896 176.344 175.510 -0.105 0.000 1.311 331 N CA 0.353 53.326 53.050 -0.128 0.000 0.909 331 N CB 0.631 39.012 38.487 -0.177 0.000 1.167 331 N HN 0.546 nan 8.380 nan 0.000 0.476 332 A N -0.474 122.259 122.820 -0.146 0.000 2.178 332 A HA -0.183 4.137 4.320 0.000 0.000 0.218 332 A C 1.643 179.199 177.584 -0.047 0.000 1.157 332 A CA 1.252 53.245 52.037 -0.075 0.000 0.689 332 A CB -1.195 17.770 19.000 -0.059 0.000 0.787 332 A HN 0.888 nan 8.150 nan 0.000 0.465 333 N N -1.129 117.538 118.700 -0.055 0.000 2.268 333 N HA 0.235 4.975 4.740 0.000 0.000 0.204 333 N C 0.952 176.445 175.510 -0.028 0.000 1.124 333 N CA 0.524 53.553 53.050 -0.034 0.000 0.838 333 N CB -0.077 38.390 38.487 -0.033 0.000 0.994 333 N HN 0.437 nan 8.380 nan 0.000 0.489 334 G N 0.694 109.477 108.800 -0.028 0.000 2.148 334 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 334 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 334 G C -0.605 174.284 174.900 -0.019 0.000 0.981 334 G CA 0.044 45.133 45.100 -0.019 0.000 0.670 334 G HN 0.440 nan 8.290 nan 0.000 0.528 335 D N 0.997 121.384 120.400 -0.021 0.000 2.225 335 D HA 0.363 5.003 4.640 0.000 0.000 0.248 335 D C -2.444 173.863 176.300 0.012 0.000 1.096 335 D CA -1.327 52.664 54.000 -0.015 0.000 0.863 335 D CB 1.311 42.100 40.800 -0.017 0.000 1.156 335 D HN -0.037 nan 8.370 nan 0.000 0.450 336 P HA -0.079 nan 4.420 nan 0.000 0.250 336 P C -0.169 177.267 177.300 0.227 0.000 1.198 336 P CA 0.165 63.304 63.100 0.066 0.000 1.118 336 P CB 0.147 31.764 31.700 -0.139 0.000 1.208 337 V N 2.497 122.560 119.914 0.248 0.000 2.834 337 V HA 0.570 4.690 4.120 0.000 0.000 0.313 337 V C 0.607 176.853 176.094 0.253 0.000 1.060 337 V CA -0.935 61.502 62.300 0.229 0.000 0.989 337 V CB 1.137 33.018 31.823 0.095 0.000 1.041 337 V HN 0.574 nan 8.190 nan 0.000 0.459 338 C N 2.863 122.201 119.300 0.063 0.000 2.517 338 C HA 0.499 4.960 4.460 0.000 0.000 0.357 338 C C 1.832 176.737 174.990 -0.141 0.000 1.485 338 C CA 0.209 59.074 59.018 -0.256 0.000 2.148 338 C CB 0.287 27.779 27.740 -0.413 0.000 2.019 338 C HN 1.030 nan 8.230 nan 0.000 0.576 339 N N 0.803 119.377 118.700 -0.211 0.000 1.997 339 N HA -0.130 4.611 4.740 0.000 0.000 0.198 339 N C 1.980 177.476 175.510 -0.022 0.000 1.063 339 N CA 2.828 55.815 53.050 -0.104 0.000 0.860 339 N CB -1.024 37.388 38.487 -0.124 0.000 1.063 339 N HN 0.911 nan 8.380 nan 0.000 0.424 340 A N -0.277 122.530 122.820 -0.022 0.000 2.032 340 A HA -0.187 4.133 4.320 0.000 0.000 0.221 340 A C 2.797 180.443 177.584 0.103 0.000 1.165 340 A CA 1.741 53.804 52.037 0.045 0.000 0.645 340 A CB -1.112 17.896 19.000 0.014 0.000 0.807 340 A HN 0.586 nan 8.150 nan 0.000 0.453 341 C N -1.763 117.575 119.300 0.063 0.000 2.505 341 C HA 0.172 4.632 4.460 0.000 0.000 0.279 341 C C 3.022 178.114 174.990 0.170 0.000 1.316 341 C CA 0.412 59.495 59.018 0.107 0.000 1.720 341 C CB -1.323 26.453 27.740 0.060 0.000 2.050 341 C HN 0.695 nan 8.230 nan 0.000 0.493 342 G N 0.534 109.400 108.800 0.109 0.000 2.421 342 G HA2 -0.127 3.834 3.960 0.000 0.000 0.216 342 G HA3 -0.127 3.834 3.960 0.000 0.000 0.216 342 G C 1.548 176.541 174.900 0.155 0.000 1.171 342 G CA 0.686 45.855 45.100 0.115 0.000 0.775 342 G HN 0.485 nan 8.290 nan 0.000 0.543 343 L N -1.096 120.205 121.223 0.129 0.000 1.973 343 L HA -0.077 4.263 4.340 0.000 0.000 0.208 343 L C 2.562 179.531 176.870 0.165 0.000 1.073 343 L CA 1.570 56.478 54.840 0.113 0.000 0.746 343 L CB -0.909 41.195 42.059 0.076 0.000 0.891 343 L HN 0.223 nan 8.230 nan 0.000 0.433 344 Y N -0.121 120.245 120.300 0.110 0.000 2.132 344 Y HA -0.398 4.152 4.550 0.000 0.000 0.280 344 Y C 2.657 178.676 175.900 0.198 0.000 1.193 344 Y CA 1.940 60.142 58.100 0.169 0.000 1.157 344 Y CB -0.631 37.914 38.460 0.143 0.000 0.966 344 Y HN 0.115 nan 8.280 nan 0.000 0.511 345 Y N 0.629 121.124 120.300 0.325 0.000 2.133 345 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 345 Y C 2.637 178.592 175.900 0.091 0.000 1.134 345 Y CA 2.228 60.464 58.100 0.226 0.000 1.133 345 Y CB -0.491 38.067 38.460 0.163 0.000 0.987 345 Y HN 0.062 nan 8.280 nan 0.000 0.502 346 K N 0.567 121.137 120.400 0.284 0.000 2.127 346 K HA -0.230 4.090 4.320 0.000 0.000 0.208 346 K C 1.849 178.435 176.600 -0.023 0.000 1.047 346 K CA 1.915 58.287 56.287 0.143 0.000 0.927 346 K CB -0.977 31.584 32.500 0.102 0.000 0.716 346 K HN 0.423 nan 8.250 nan 0.000 0.450 347 L N -0.152 121.004 121.223 -0.112 0.000 1.993 347 L HA -0.040 4.301 4.340 0.000 0.000 0.206 347 L C 1.840 178.478 176.870 -0.387 0.000 1.074 347 L CA 2.016 56.679 54.840 -0.295 0.000 0.746 347 L CB -0.772 41.012 42.059 -0.459 0.000 0.896 347 L HN 0.373 nan 8.230 nan 0.000 0.435 348 H N -0.954 117.923 119.070 -0.321 0.000 2.482 348 H HA 0.158 4.715 4.556 0.000 0.000 0.286 348 H C 0.519 175.682 175.328 -0.275 0.000 1.017 348 H CA 0.657 56.523 56.048 -0.303 0.000 1.322 348 H CB 0.064 29.581 29.762 -0.409 0.000 1.426 348 H HN 0.402 nan 8.280 nan 0.000 0.546 349 N N -0.570 117.952 118.700 -0.298 0.000 2.869 349 N HA -0.143 4.597 4.740 0.000 0.000 0.249 349 N C -1.212 173.949 175.510 -0.582 0.000 1.104 349 N CA 0.849 53.565 53.050 -0.558 0.000 0.760 349 N CB -1.157 37.176 38.487 -0.257 0.000 1.108 349 N HN 0.518 nan 8.380 nan 0.000 0.555 350 I N -4.173 116.142 120.570 -0.425 0.000 2.656 350 I HA 0.425 4.595 4.170 0.000 0.000 0.292 350 I C -0.148 176.030 176.117 0.101 0.000 1.144 350 I CA -1.011 60.210 61.300 -0.132 0.000 1.038 350 I CB 1.756 39.760 38.000 0.007 0.000 1.244 350 I HN -0.057 nan 8.210 nan 0.000 0.420 351 N N 3.717 122.565 118.700 0.247 0.000 2.236 351 N HA -0.052 4.688 4.740 0.000 0.000 0.238 351 N C -0.213 175.316 175.510 0.032 0.000 1.244 351 N CA 0.164 53.384 53.050 0.283 0.000 0.848 351 N CB 0.415 39.007 38.487 0.176 0.000 1.094 351 N HN 0.542 nan 8.380 nan 0.000 0.448 352 R N 2.321 122.732 120.500 -0.147 0.000 2.389 352 R HA 0.141 4.481 4.340 0.000 0.000 0.295 352 R C -2.249 173.813 176.300 -0.396 0.000 1.075 352 R CA -1.296 54.378 56.100 -0.711 0.000 1.005 352 R CB 0.436 30.446 30.300 -0.483 0.000 0.987 352 R HN 0.419 nan 8.270 nan 0.000 0.452 353 P HA -0.020 nan 4.420 nan 0.000 0.282 353 P C 0.463 177.669 177.300 -0.156 0.000 1.262 353 P CA -0.279 62.696 63.100 -0.209 0.000 0.773 353 P CB 0.982 32.576 31.700 -0.177 0.000 0.879 354 L N 4.598 125.763 121.223 -0.096 0.000 2.349 354 L HA -0.154 4.186 4.340 0.000 0.000 0.220 354 L C 2.065 178.901 176.870 -0.057 0.000 1.130 354 L CA 2.470 57.270 54.840 -0.066 0.000 0.791 354 L CB -1.339 40.696 42.059 -0.041 0.000 0.918 354 L HN 0.446 nan 8.230 nan 0.000 0.444 355 T N -4.128 110.391 114.554 -0.059 0.000 2.995 355 T HA -0.173 4.177 4.350 0.000 0.000 0.269 355 T C 1.624 176.295 174.700 -0.047 0.000 1.091 355 T CA 1.110 63.184 62.100 -0.044 0.000 1.128 355 T CB -0.410 68.435 68.868 -0.038 0.000 0.891 355 T HN 0.360 nan 8.240 nan 0.000 0.492 356 M N 1.048 120.604 119.600 -0.073 0.000 2.581 356 M HA 0.259 4.740 4.480 0.000 0.000 0.224 356 M C 0.377 176.640 176.300 -0.061 0.000 1.171 356 M CA -0.085 55.173 55.300 -0.071 0.000 0.993 356 M CB -0.079 32.448 32.600 -0.122 0.000 1.685 356 M HN 0.062 nan 8.290 nan 0.000 0.479 357 K N 1.678 122.047 120.400 -0.051 0.000 2.253 357 K HA 0.190 4.511 4.320 0.000 0.000 0.277 357 K C -0.053 176.532 176.600 -0.024 0.000 1.053 357 K CA -0.536 55.727 56.287 -0.039 0.000 0.892 357 K CB 0.851 33.330 32.500 -0.036 0.000 1.102 357 K HN 0.008 nan 8.250 nan 0.000 0.469 358 K N 2.405 122.793 120.400 -0.020 0.000 2.948 358 K HA -0.014 4.307 4.320 0.000 0.000 0.323 358 K C 0.908 177.501 176.600 -0.012 0.000 1.015 358 K CA 0.060 56.340 56.287 -0.013 0.000 1.117 358 K CB 0.181 32.674 32.500 -0.010 0.000 1.264 358 K HN 0.620 nan 8.250 nan 0.000 0.486 359 E N -0.735 119.460 120.200 -0.009 0.000 2.244 359 E HA 0.114 4.464 4.350 0.000 0.000 0.196 359 E C 0.650 177.246 176.600 -0.008 0.000 0.939 359 E CA 0.749 57.144 56.400 -0.007 0.000 0.884 359 E CB 0.380 30.077 29.700 -0.005 0.000 0.850 359 E HN 0.633 nan 8.360 nan 0.000 0.481 360 G N -0.708 108.086 108.800 -0.011 0.000 2.896 360 G HA2 0.543 4.503 3.960 0.000 0.000 0.247 360 G HA3 0.543 4.503 3.960 0.000 0.000 0.247 360 G C -1.110 173.778 174.900 -0.020 0.000 1.187 360 G CA -0.612 44.480 45.100 -0.014 0.000 0.837 360 G HN 0.050 nan 8.290 nan 0.000 0.559 361 I N 0.434 120.991 120.570 -0.021 0.000 2.892 361 I HA 0.473 4.643 4.170 0.000 0.000 0.306 361 I C -0.496 175.610 176.117 -0.019 0.000 1.078 361 I CA -0.873 60.410 61.300 -0.027 0.000 1.032 361 I CB 2.391 40.368 38.000 -0.039 0.000 1.229 361 I HN 0.262 nan 8.210 nan 0.000 0.435 362 Q N 1.510 121.299 119.800 -0.018 0.000 2.712 362 Q HA 0.657 4.997 4.340 0.000 0.000 0.267 362 Q C -0.616 175.376 176.000 -0.013 0.000 1.062 362 Q CA -0.698 55.098 55.803 -0.013 0.000 0.888 362 Q CB 2.000 30.732 28.738 -0.009 0.000 1.374 362 Q HN 0.784 nan 8.270 nan 0.000 0.498 363 T N -1.876 112.672 114.554 -0.009 0.000 2.916 363 T HA 0.869 5.219 4.350 0.000 0.000 0.292 363 T C -0.537 174.159 174.700 -0.007 0.000 1.064 363 T CA -0.948 61.147 62.100 -0.009 0.000 1.011 363 T CB 2.085 70.949 68.868 -0.007 0.000 1.152 363 T HN 0.468 nan 8.240 nan 0.000 0.510 364 R N 1.326 121.822 120.500 -0.006 0.000 2.626 364 R HA 0.530 4.870 4.340 0.000 0.000 0.274 364 R C -0.533 175.764 176.300 -0.004 0.000 1.031 364 R CA -0.956 55.141 56.100 -0.005 0.000 0.898 364 R CB 1.480 31.777 30.300 -0.005 0.000 1.222 364 R HN 0.850 nan 8.270 nan 0.000 0.455 365 N N 0.000 118.698 118.700 -0.003 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