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 3f02_1_D DATA FIRST_RESID 364 DATA SEQUENCE AVLYPQVIVD HPFFFLIRNR RTGTILFMGR VMHPETM 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 364 A HA 0.000 nan 4.320 nan 0.000 0.244 364 A C 0.000 177.516 177.584 -0.114 0.000 1.274 364 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 364 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 365 V N 2.013 121.848 119.914 -0.131 0.000 2.617 365 V HA 0.085 4.205 4.120 -0.000 0.000 0.304 365 V C 0.293 176.218 176.094 -0.282 0.000 1.040 365 V CA 0.589 62.803 62.300 -0.144 0.000 1.149 365 V CB 0.337 32.111 31.823 -0.083 0.000 0.914 365 V HN 0.578 nan 8.190 nan 0.000 0.487 366 L N 6.374 127.492 121.223 -0.175 0.000 2.259 366 L HA 0.378 4.718 4.340 -0.000 0.000 0.288 366 L C -0.479 176.347 176.870 -0.073 0.000 1.051 366 L CA -0.638 54.098 54.840 -0.172 0.000 0.824 366 L CB 0.439 42.453 42.059 -0.075 0.000 1.206 366 L HN 0.553 nan 8.230 nan 0.000 0.429 367 Y N 4.060 124.360 120.300 0.000 0.000 2.497 367 Y HA 0.124 4.674 4.550 0.000 0.000 0.334 367 Y C -1.341 174.560 175.900 0.001 0.000 1.199 367 Y CA -2.596 55.505 58.100 0.000 0.000 1.425 367 Y CB -0.584 37.875 38.460 -0.002 0.000 1.291 367 Y HN 0.433 nan 8.280 nan 0.000 0.562 368 P HA 0.091 nan 4.420 nan 0.000 0.272 368 P C -1.198 176.153 177.300 0.084 0.000 1.223 368 P CA -0.297 62.860 63.100 0.095 0.000 0.784 368 P CB 0.786 32.525 31.700 0.066 0.000 0.923 369 Q N 0.536 120.370 119.800 0.057 0.000 2.331 369 Q HA 0.441 4.781 4.340 -0.000 0.000 0.267 369 Q C -0.995 175.021 176.000 0.028 0.000 1.006 369 Q CA -0.958 54.870 55.803 0.042 0.000 0.818 369 Q CB 2.316 31.078 28.738 0.040 0.000 1.276 369 Q HN 0.179 nan 8.270 nan 0.000 0.450 370 V N 4.986 124.906 119.914 0.009 0.000 2.294 370 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 370 V C -0.233 175.846 176.094 -0.025 0.000 1.027 370 V CA -0.313 61.982 62.300 -0.009 0.000 0.823 370 V CB 0.574 32.379 31.823 -0.029 0.000 1.030 370 V HN 0.659 nan 8.190 nan 0.000 0.457 371 I N 5.301 125.870 120.570 -0.002 0.000 2.388 371 I HA 0.271 4.441 4.170 -0.000 0.000 0.281 371 I C 0.044 176.158 176.117 -0.004 0.000 1.046 371 I CA -0.474 60.828 61.300 0.003 0.000 1.187 371 I CB 1.670 39.692 38.000 0.037 0.000 1.351 371 I HN 0.264 nan 8.210 nan 0.000 0.472 372 V N 5.677 125.538 119.914 -0.088 0.000 2.153 372 V HA 0.060 4.180 4.120 -0.000 0.000 0.250 372 V C 0.375 176.434 176.094 -0.059 0.000 1.334 372 V CA -0.055 62.134 62.300 -0.184 0.000 1.249 372 V CB -0.491 31.073 31.823 -0.431 0.000 1.371 372 V HN 0.779 nan 8.190 nan 0.000 0.498 373 D N 1.377 121.820 120.400 0.073 0.000 2.623 373 D HA 0.135 4.775 4.640 -0.000 0.000 0.252 373 D C 0.320 176.784 176.300 0.272 0.000 1.294 373 D CA -0.171 53.919 54.000 0.150 0.000 0.824 373 D CB 0.258 41.133 40.800 0.126 0.000 1.070 373 D HN 0.618 nan 8.370 nan 0.000 0.487 374 H N -2.848 116.285 119.070 0.104 0.000 2.948 374 H HA 0.530 5.086 4.556 0.000 0.000 0.315 374 H C -3.195 172.252 175.328 0.197 0.000 1.360 374 H CA -1.640 54.474 56.048 0.111 0.000 1.125 374 H CB -0.415 29.390 29.762 0.072 0.000 1.844 374 H HN -0.298 nan 8.280 nan 0.000 0.529 375 P HA 0.135 nan 4.420 nan 0.000 0.267 375 P C -0.806 176.547 177.300 0.088 0.000 1.200 375 P CA 0.445 63.574 63.100 0.048 0.000 0.772 375 P CB 0.037 31.736 31.700 -0.002 0.000 0.855 376 F N 0.308 120.249 119.950 -0.014 0.000 2.631 376 F HA 0.663 5.190 4.527 -0.000 0.000 0.308 376 F C -1.551 174.338 175.800 0.149 0.000 1.097 376 F CA -1.579 56.443 58.000 0.038 0.000 0.952 376 F CB 0.951 39.948 39.000 -0.005 0.000 1.307 376 F HN 0.137 nan 8.300 nan 0.000 0.450 377 F N 3.898 123.926 119.950 0.130 0.000 2.399 377 F HA 0.774 5.301 4.527 -0.000 0.000 0.334 377 F C -1.188 174.732 175.800 0.200 0.000 1.097 377 F CA -1.258 56.744 58.000 0.004 0.000 1.076 377 F CB 1.246 40.227 39.000 -0.032 0.000 1.162 377 F HN 0.563 nan 8.300 nan 0.000 0.495 378 F N 5.132 124.714 119.950 -0.614 0.000 2.626 378 F HA 0.805 5.332 4.527 -0.000 0.000 0.311 378 F C -2.222 173.235 175.800 -0.573 0.000 1.088 378 F CA -1.618 56.179 58.000 -0.338 0.000 0.949 378 F CB 1.132 40.114 39.000 -0.030 0.000 1.322 378 F HN 0.506 nan 8.300 nan 0.000 0.461 379 L N 0.707 121.937 121.223 0.012 0.000 2.465 379 L HA 0.805 5.145 4.340 -0.000 0.000 0.257 379 L C -1.666 175.332 176.870 0.214 0.000 0.988 379 L CA -1.218 53.668 54.840 0.077 0.000 0.827 379 L CB 2.088 44.156 42.059 0.016 0.000 1.397 379 L HN 0.734 nan 8.230 nan 0.000 0.410 380 I N 1.887 122.602 120.570 0.241 0.000 2.378 380 I HA 0.696 4.866 4.170 -0.000 0.000 0.291 380 I C -0.416 175.801 176.117 0.167 0.000 0.992 380 I CA -0.554 60.874 61.300 0.213 0.000 1.154 380 I CB 1.567 39.739 38.000 0.287 0.000 1.315 380 I HN 0.845 nan 8.210 nan 0.000 0.448 381 R N 4.021 124.591 120.500 0.117 0.000 2.725 381 R HA 0.433 4.773 4.340 -0.000 0.000 0.277 381 R C -1.084 175.254 176.300 0.063 0.000 0.987 381 R CA -0.894 55.253 56.100 0.079 0.000 0.901 381 R CB 1.421 31.764 30.300 0.071 0.000 1.207 381 R HN 0.444 nan 8.270 nan 0.000 0.463 382 N N 1.775 120.502 118.700 0.045 0.000 2.452 382 N HA 0.045 4.785 4.740 -0.000 0.000 0.266 382 N C 0.085 175.613 175.510 0.030 0.000 1.175 382 N CA 0.047 53.118 53.050 0.034 0.000 0.945 382 N CB 0.932 39.433 38.487 0.024 0.000 1.063 382 N HN 0.638 nan 8.380 nan 0.000 0.472 383 R N 2.614 123.131 120.500 0.028 0.000 2.235 383 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 383 R C 1.833 178.144 176.300 0.019 0.000 1.059 383 R CA 0.700 56.815 56.100 0.025 0.000 0.997 383 R CB 0.296 30.609 30.300 0.022 0.000 0.884 383 R HN 0.528 nan 8.270 nan 0.000 0.462 384 R N 0.291 120.801 120.500 0.017 0.000 2.128 384 R HA -0.025 4.315 4.340 -0.000 0.000 0.211 384 R C 1.565 177.872 176.300 0.012 0.000 1.067 384 R CA 1.686 57.794 56.100 0.013 0.000 1.010 384 R CB 0.306 30.613 30.300 0.011 0.000 0.922 384 R HN 0.259 nan 8.270 nan 0.000 0.457 385 T N -4.627 109.934 114.554 0.012 0.000 2.990 385 T HA 0.234 4.584 4.350 -0.000 0.000 0.249 385 T C 1.290 175.997 174.700 0.011 0.000 1.039 385 T CA 0.609 62.715 62.100 0.010 0.000 1.036 385 T CB 0.981 69.853 68.868 0.007 0.000 0.994 385 T HN 0.337 nan 8.240 nan 0.000 0.489 386 G N 1.355 110.164 108.800 0.016 0.000 2.176 386 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 386 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 386 G C 0.239 175.150 174.900 0.018 0.000 0.979 386 G CA 0.159 45.271 45.100 0.020 0.000 0.641 386 G HN 0.733 nan 8.290 nan 0.000 0.530 387 T N 1.604 116.165 114.554 0.011 0.000 2.871 387 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 387 T C 0.959 175.662 174.700 0.005 0.000 0.998 387 T CA 0.394 62.496 62.100 0.002 0.000 1.162 387 T CB 0.803 69.667 68.868 -0.008 0.000 0.947 387 T HN 0.348 nan 8.240 nan 0.000 0.536 388 I N 4.398 124.967 120.570 -0.002 0.000 2.352 388 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 388 I C 1.193 177.274 176.117 -0.059 0.000 1.036 388 I CA -0.248 61.052 61.300 -0.000 0.000 1.336 388 I CB 0.908 38.915 38.000 0.012 0.000 1.407 388 I HN 0.616 nan 8.210 nan 0.000 0.497 389 L N 5.820 127.008 121.223 -0.059 0.000 2.286 389 L HA 0.275 4.615 4.340 -0.000 0.000 0.203 389 L C -0.227 176.271 176.870 -0.619 0.000 1.068 389 L CA 0.761 55.449 54.840 -0.255 0.000 0.811 389 L CB 0.103 42.130 42.059 -0.053 0.000 0.989 389 L HN 0.390 nan 8.230 nan 0.000 0.467 390 F N -0.949 119.024 119.950 0.038 0.000 2.619 390 F HA 0.581 5.108 4.527 0.000 0.000 0.308 390 F C -0.309 175.501 175.800 0.017 0.000 1.097 390 F CA -0.545 57.485 58.000 0.051 0.000 0.953 390 F CB 2.071 41.135 39.000 0.106 0.000 1.287 390 F HN -0.280 nan 8.300 nan 0.000 0.446 391 M N 1.533 121.200 119.600 0.111 0.000 2.470 391 M HA 0.833 5.313 4.480 -0.000 0.000 0.285 391 M C -0.860 175.156 176.300 -0.474 0.000 1.213 391 M CA -0.068 55.091 55.300 -0.234 0.000 0.901 391 M CB 2.672 35.182 32.600 -0.149 0.000 1.718 391 M HN 0.854 nan 8.290 nan 0.000 0.469 392 G N 2.441 110.533 108.800 -1.180 0.000 2.325 392 G HA2 0.521 4.481 3.960 -0.000 0.000 0.295 392 G HA3 0.521 4.481 3.960 -0.000 0.000 0.295 392 G C -2.363 171.683 174.900 -1.424 0.000 1.274 392 G CA -0.908 43.518 45.100 -1.123 0.000 0.857 392 G HN 0.972 nan 8.290 nan 0.000 0.499 393 R N -1.623 118.467 120.500 -0.683 0.000 2.707 393 R HA 0.727 5.067 4.340 -0.000 0.000 0.272 393 R C -1.979 174.214 176.300 -0.178 0.000 1.011 393 R CA -0.867 55.008 56.100 -0.374 0.000 0.893 393 R CB 1.929 32.130 30.300 -0.165 0.000 1.233 393 R HN 0.581 nan 8.270 nan 0.000 0.464 394 V N 3.842 123.503 119.914 -0.421 0.000 2.350 394 V HA 0.274 4.394 4.120 -0.000 0.000 0.285 394 V C 0.616 176.489 176.094 -0.367 0.000 1.014 394 V CA -0.613 61.429 62.300 -0.430 0.000 0.831 394 V CB 1.412 32.790 31.823 -0.741 0.000 1.000 394 V HN 0.862 nan 8.190 nan 0.000 0.433 395 M N 2.437 121.884 119.600 -0.256 0.000 2.514 395 M HA 0.252 4.732 4.480 -0.000 0.000 0.258 395 M C -0.114 175.830 176.300 -0.593 0.000 1.159 395 M CA 0.784 55.846 55.300 -0.397 0.000 1.116 395 M CB 0.165 32.494 32.600 -0.452 0.000 1.333 395 M HN 0.731 nan 8.290 nan 0.000 0.487 396 H N 0.101 119.161 119.070 -0.016 0.000 3.036 396 H HA 0.232 4.788 4.556 -0.000 0.000 0.295 396 H C -1.847 173.486 175.328 0.009 0.000 1.124 396 H CA -1.146 54.906 56.048 0.007 0.000 1.507 396 H CB 0.749 30.514 29.762 0.004 0.000 1.591 396 H HN -0.018 nan 8.280 nan 0.000 0.510 397 P HA -0.047 nan 4.420 nan 0.000 0.245 397 P C 0.209 177.554 177.300 0.075 0.000 1.203 397 P CA 0.270 63.423 63.100 0.089 0.000 0.792 397 P CB 0.643 32.413 31.700 0.117 0.000 0.997 398 E N 1.503 121.753 120.200 0.083 0.000 2.373 398 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 398 E C -0.382 176.242 176.600 0.041 0.000 1.073 398 E CA -0.220 56.214 56.400 0.058 0.000 0.894 398 E CB 0.121 29.857 29.700 0.059 0.000 1.008 398 E HN -0.032 nan 8.360 nan 0.000 0.420 399 T N 1.320 115.889 114.554 0.026 0.000 2.829 399 T HA 0.218 4.568 4.350 -0.000 0.000 0.293 399 T C 0.456 175.162 174.700 0.010 0.000 0.970 399 T CA -0.613 61.495 62.100 0.014 0.000 1.168 399 T CB 0.135 69.007 68.868 0.008 0.000 0.911 399 T HN 0.406 nan 8.240 nan 0.000 0.535 400 M N 0.000 119.603 119.600 0.004 0.000 2.572 400 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 400 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 400 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411