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 2pm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGEXXYGTcI YQGXLWAFcc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.309 177.584 -0.459 0.000 1.274 1 A CA 0.000 51.858 52.037 -0.298 0.000 0.836 1 A CB 0.000 18.800 19.000 -0.334 0.000 0.831 2 c N 0.004 118.216 118.600 -0.647 0.000 2.822 2 c HA 1.012 5.579 4.570 -0.005 0.000 0.341 2 c C -0.972 172.475 174.090 -1.071 0.000 1.301 2 c CA -0.586 55.295 56.329 -0.747 0.000 1.706 2 c CB 1.156 43.239 42.510 -0.712 0.000 2.178 2 c HN 0.780 nan 8.230 nan 0.000 0.481 3 Y N -1.222 118.804 120.300 -0.457 0.000 2.571 3 Y HA 0.480 5.026 4.550 -0.007 0.000 0.341 3 Y C -0.320 175.431 175.900 -0.248 0.000 1.076 3 Y CA -0.771 57.166 58.100 -0.272 0.000 1.029 3 Y CB 0.979 39.343 38.460 -0.161 0.000 1.308 3 Y HN 0.575 nan 8.280 nan 0.000 0.461 4 c N 3.051 121.649 118.600 -0.004 0.000 2.295 4 c HA 0.703 5.270 4.570 -0.005 0.000 0.331 4 c C -0.165 174.061 174.090 0.226 0.000 1.280 4 c CA -0.853 55.509 56.329 0.055 0.000 1.746 4 c CB -0.355 41.980 42.510 -0.291 0.000 2.328 4 c HN 0.660 nan 8.230 nan 0.000 0.521 5 R N 2.878 123.642 120.500 0.440 0.000 2.686 5 R HA 0.752 5.089 4.340 -0.005 0.000 0.283 5 R C -1.461 175.105 176.300 0.444 0.000 0.978 5 R CA -0.617 55.746 56.100 0.438 0.000 0.897 5 R CB 2.116 32.533 30.300 0.194 0.000 1.192 5 R HN 0.628 nan 8.270 nan 0.000 0.457 6 I N 2.858 123.604 120.570 0.294 0.000 2.533 6 I HA 0.283 4.450 4.170 -0.005 0.000 0.290 6 I C -1.149 174.977 176.117 0.016 0.000 1.056 6 I CA -1.594 59.707 61.300 0.003 0.000 1.057 6 I CB 2.699 40.498 38.000 -0.335 0.000 1.240 6 I HN 0.565 nan 8.210 nan 0.000 0.423 7 P HA 0.331 nan 4.420 nan 0.000 0.239 7 P C -0.104 177.202 177.300 0.010 0.000 1.188 7 P CA 0.355 63.440 63.100 -0.025 0.000 0.794 7 P CB 0.953 32.636 31.700 -0.028 0.000 0.937 8 A N -1.020 121.820 122.820 0.033 0.000 2.564 8 A HA 0.487 4.804 4.320 -0.005 0.000 0.291 8 A C -0.750 176.858 177.584 0.039 0.000 1.102 8 A CA -0.624 51.435 52.037 0.037 0.000 0.660 8 A CB 0.376 19.384 19.000 0.013 0.000 1.283 8 A HN 0.108 nan 8.150 nan 0.000 0.430 9 c N 0.905 119.524 118.600 0.032 0.000 2.703 9 c HA 0.460 5.027 4.570 -0.005 0.000 0.411 9 c C 1.168 175.254 174.090 -0.007 0.000 1.290 9 c CA 0.189 56.527 56.329 0.015 0.000 2.054 9 c CB -1.263 41.256 42.510 0.016 0.000 2.732 9 c HN 0.738 nan 8.230 nan 0.000 0.650 10 I N 0.554 121.106 120.570 -0.030 0.000 3.660 10 I HA 0.744 4.911 4.170 -0.005 0.000 0.285 10 I C 0.488 176.587 176.117 -0.030 0.000 1.266 10 I CA -0.867 60.409 61.300 -0.039 0.000 0.987 10 I CB 0.524 38.481 38.000 -0.071 0.000 1.417 10 I HN 0.620 nan 8.210 nan 0.000 0.590 11 A N 1.133 123.935 122.820 -0.030 0.000 2.546 11 A HA 0.407 4.724 4.320 -0.005 0.000 0.243 11 A C 1.204 178.781 177.584 -0.011 0.000 1.063 11 A CA 0.604 52.631 52.037 -0.018 0.000 0.757 11 A CB -1.081 17.909 19.000 -0.017 0.000 0.991 11 A HN 1.852 nan 8.150 nan 0.000 0.503 12 G N 1.832 110.633 108.800 0.001 0.000 2.179 12 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.260 12 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.260 12 G C 0.078 174.996 174.900 0.030 0.000 0.977 12 G CA 0.762 45.870 45.100 0.014 0.000 0.641 12 G HN 0.873 nan 8.290 nan 0.000 0.533 17 G N 0.180 109.126 108.800 0.242 0.000 2.508 17 G HA2 0.060 4.018 3.960 -0.005 0.000 0.220 17 G HA3 0.060 4.018 3.960 -0.005 0.000 0.220 17 G C -0.570 174.467 174.900 0.229 0.000 1.287 17 G CA -0.257 44.948 45.100 0.176 0.000 0.916 17 G HN 0.386 nan 8.290 nan 0.000 0.574 18 T N -0.708 113.955 114.554 0.182 0.000 2.864 18 T HA 0.604 4.951 4.350 -0.005 0.000 0.299 18 T C -0.498 174.329 174.700 0.212 0.000 1.166 18 T CA 0.323 62.557 62.100 0.224 0.000 1.007 18 T CB 1.558 70.521 68.868 0.158 0.000 1.219 18 T HN 1.176 nan 8.240 nan 0.000 0.506 19 c N 1.818 120.601 118.600 0.305 0.000 2.435 19 c HA 0.788 5.356 4.570 -0.005 0.000 0.333 19 c C -0.583 173.723 174.090 0.359 0.000 1.202 19 c CA -0.890 55.593 56.329 0.256 0.000 1.830 19 c CB 0.025 42.655 42.510 0.200 0.000 2.326 19 c HN 0.710 nan 8.230 nan 0.000 0.507 20 I N 2.819 123.553 120.570 0.274 0.000 2.382 20 I HA 0.468 4.635 4.170 -0.005 0.000 0.285 20 I C -0.609 175.719 176.117 0.352 0.000 1.007 20 I CA -0.061 61.427 61.300 0.313 0.000 1.142 20 I CB 0.482 38.588 38.000 0.178 0.000 1.289 20 I HN 0.698 nan 8.210 nan 0.000 0.453 21 Y N 4.881 125.366 120.300 0.308 0.000 2.436 21 Y HA 0.325 4.872 4.550 -0.005 0.000 0.327 21 Y C -0.146 175.969 175.900 0.358 0.000 1.138 21 Y CA -1.053 57.153 58.100 0.177 0.000 1.042 21 Y CB 1.428 39.792 38.460 -0.160 0.000 1.302 21 Y HN 0.646 nan 8.280 nan 0.000 0.439 22 Q N 3.862 123.486 119.800 -0.293 0.000 2.435 22 Q HA -0.185 4.152 4.340 -0.005 0.000 0.286 22 Q C 0.628 176.636 176.000 0.013 0.000 1.229 22 Q CA 1.585 57.258 55.803 -0.218 0.000 0.884 22 Q CB -1.471 27.046 28.738 -0.368 0.000 1.245 22 Q HN 1.575 nan 8.270 nan 0.000 0.488 26 W N 3.512 124.881 121.300 0.116 0.000 2.706 26 W HA 0.856 5.511 4.660 -0.009 0.000 0.346 26 W C 0.152 176.746 176.519 0.124 0.000 1.071 26 W CA -0.553 56.864 57.345 0.122 0.000 1.206 26 W CB 1.696 31.249 29.460 0.155 0.000 1.413 26 W HN 0.775 nan 8.180 nan 0.000 0.542 27 A N 2.352 125.373 122.820 0.336 0.000 2.450 27 A HA 0.386 4.703 4.320 -0.005 0.000 0.255 27 A C -1.254 176.520 177.584 0.317 0.000 1.096 27 A CA -0.268 51.924 52.037 0.259 0.000 0.778 27 A CB -0.184 18.913 19.000 0.162 0.000 1.031 27 A HN 0.556 nan 8.150 nan 0.000 0.494 28 F N 3.438 123.489 119.950 0.167 0.000 2.404 28 F HA 0.497 5.021 4.527 -0.005 0.000 0.358 28 F C -0.281 175.635 175.800 0.193 0.000 1.120 28 F CA -0.591 57.502 58.000 0.156 0.000 1.144 28 F CB 0.528 39.603 39.000 0.125 0.000 1.133 28 F HN 0.525 nan 8.300 nan 0.000 0.495 29 c N 5.188 123.591 118.600 -0.329 0.000 2.455 29 c HA 0.776 5.343 4.570 -0.005 0.000 0.320 29 c C -0.527 173.485 174.090 -0.130 0.000 1.226 29 c CA -0.911 55.374 56.329 -0.074 0.000 1.569 29 c CB 0.010 42.542 42.510 0.037 0.000 2.200 29 c HN 0.993 nan 8.230 nan 0.000 0.491 30 c N 0.000 118.666 118.600 0.110 0.000 2.653 30 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 30 c CA 0.000 56.367 56.329 0.063 0.000 1.963 30 c CB 0.000 42.456 42.510 -0.090 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568