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 2c1t_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKRVADAQIQ RETYDSNXXX XXXTPSTKVA SSAVMNRRKI AMPKR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 1.254 121.654 120.400 -0.000 0.000 2.154 3 K HA 0.528 4.848 4.320 -0.001 0.000 0.264 3 K C -0.531 176.069 176.600 0.000 0.000 1.008 3 K CA -0.147 56.140 56.287 -0.000 0.000 0.937 3 K CB 0.740 33.239 32.500 -0.001 0.000 1.002 3 K HN 0.378 nan 8.250 nan 0.000 0.469 4 R N 1.254 121.754 120.500 0.000 0.000 2.275 4 R HA 0.260 4.600 4.340 -0.001 0.000 0.326 4 R C -0.295 176.005 176.300 0.000 0.000 0.973 4 R CA -0.649 55.451 56.100 0.001 0.000 0.854 4 R CB 1.303 31.604 30.300 0.002 0.000 1.156 4 R HN 0.266 nan 8.270 nan 0.000 0.487 5 V N 2.763 122.677 119.914 0.000 0.000 2.999 5 V HA 0.020 4.140 4.120 -0.001 0.000 0.307 5 V C 0.924 177.019 176.094 0.001 0.000 1.084 5 V CA 0.212 62.511 62.300 -0.001 0.000 1.155 5 V CB 1.145 32.968 31.823 -0.001 0.000 0.975 5 V HN 0.894 nan 8.190 nan 0.000 0.490 6 A N 3.204 126.025 122.820 0.001 0.000 2.429 6 A HA 0.121 4.441 4.320 -0.001 0.000 0.242 6 A C 1.190 178.779 177.584 0.008 0.000 1.088 6 A CA -0.111 51.929 52.037 0.004 0.000 0.784 6 A CB -0.050 18.951 19.000 0.001 0.000 1.038 6 A HN 0.925 nan 8.150 nan 0.000 0.501 7 D N -0.011 120.398 120.400 0.014 0.000 2.182 7 D HA 0.130 4.770 4.640 -0.001 0.000 0.201 7 D C 0.755 177.065 176.300 0.016 0.000 0.986 7 D CA 2.155 56.164 54.000 0.015 0.000 0.847 7 D CB -0.071 40.740 40.800 0.020 0.000 0.942 7 D HN 0.770 nan 8.370 nan 0.000 0.467 8 A N -0.448 122.383 122.820 0.019 0.000 2.610 8 A HA 0.367 4.686 4.320 -0.001 0.000 0.291 8 A C -1.074 176.519 177.584 0.015 0.000 1.086 8 A CA -0.677 51.371 52.037 0.019 0.000 0.677 8 A CB 1.373 20.390 19.000 0.028 0.000 1.278 8 A HN -0.054 nan 8.150 nan 0.000 0.414 9 Q N 1.466 121.272 119.800 0.010 0.000 2.307 9 Q HA 0.475 4.814 4.340 -0.001 0.000 0.259 9 Q C -0.239 175.764 176.000 0.005 0.000 0.998 9 Q CA -0.382 55.420 55.803 -0.001 0.000 0.923 9 Q CB 0.045 28.781 28.738 -0.003 0.000 1.196 9 Q HN 0.698 nan 8.270 nan 0.000 0.416 10 I N 1.102 121.664 120.570 -0.014 0.000 2.575 10 I HA 0.234 4.403 4.170 -0.001 0.000 0.285 10 I C -0.633 175.464 176.117 -0.033 0.000 1.085 10 I CA -0.354 60.941 61.300 -0.009 0.000 1.403 10 I CB 0.805 38.738 38.000 -0.112 0.000 1.409 10 I HN 0.574 nan 8.210 nan 0.000 0.557 11 Q N 4.128 123.941 119.800 0.022 0.000 2.397 11 Q HA 0.363 4.702 4.340 -0.001 0.000 0.275 11 Q C 0.313 176.341 176.000 0.047 0.000 1.090 11 Q CA -0.912 54.900 55.803 0.016 0.000 0.809 11 Q CB 2.870 31.623 28.738 0.025 0.000 1.362 11 Q HN 0.677 nan 8.270 nan 0.000 0.431 12 R N 1.216 121.731 120.500 0.024 0.000 2.096 12 R HA -0.246 4.093 4.340 -0.001 0.000 0.240 12 R C 0.786 177.127 176.300 0.069 0.000 1.139 12 R CA 2.232 58.358 56.100 0.044 0.000 0.952 12 R CB 0.263 30.576 30.300 0.021 0.000 0.854 12 R HN 0.654 nan 8.270 nan 0.000 0.436 13 E N -0.702 119.528 120.200 0.050 0.000 2.106 13 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 13 E C 1.889 178.522 176.600 0.054 0.000 0.984 13 E CA 2.015 58.441 56.400 0.044 0.000 0.806 13 E CB -0.033 29.685 29.700 0.029 0.000 0.750 13 E HN 0.616 nan 8.360 nan 0.000 0.458 14 T N -2.704 111.893 114.554 0.071 0.000 3.014 14 T HA 0.044 4.393 4.350 -0.001 0.000 0.250 14 T C 0.616 175.374 174.700 0.096 0.000 1.060 14 T CA -0.387 61.753 62.100 0.067 0.000 1.040 14 T CB -0.351 68.550 68.868 0.056 0.000 0.971 14 T HN 0.028 nan 8.240 nan 0.000 0.497 15 Y N 2.655 122.955 120.300 -0.000 0.000 2.511 15 Y HA 0.354 4.904 4.550 -0.000 0.000 0.347 15 Y C -0.002 175.898 175.900 -0.000 0.000 1.257 15 Y CA -0.417 57.683 58.100 -0.000 0.000 1.469 15 Y CB 0.425 38.885 38.460 -0.000 0.000 1.353 15 Y HN 0.168 nan 8.280 nan 0.000 0.617 16 D N 2.689 122.672 120.400 -0.695 0.000 2.478 16 D HA 0.105 4.744 4.640 -0.001 0.000 0.240 16 D C 0.155 176.044 176.300 -0.685 0.000 1.364 16 D CA -0.158 53.568 54.000 -0.456 0.000 0.987 16 D CB 1.901 42.540 40.800 -0.269 0.000 1.328 16 D HN 0.682 nan 8.370 nan 0.000 0.584 17 S N 2.559 118.041 115.700 -0.363 0.000 2.400 17 S HA -0.224 4.246 4.470 -0.001 0.000 0.234 17 S C 1.164 175.667 174.600 -0.161 0.000 1.049 17 S CA 2.170 60.267 58.200 -0.171 0.000 1.039 17 S CB -0.673 62.516 63.200 -0.017 0.000 0.856 17 S HN 0.996 nan 8.310 nan 0.000 0.465 26 P HA 0.764 nan 4.420 nan 0.000 0.300 26 P C -0.296 177.004 177.300 0.000 0.000 1.326 26 P CA 0.210 63.310 63.100 -0.000 0.000 0.844 26 P CB 0.935 32.635 31.700 -0.000 0.000 0.992 27 S N 1.345 117.045 115.700 0.000 0.000 2.506 27 S HA 0.290 4.760 4.470 -0.001 0.000 0.291 27 S C 0.650 175.250 174.600 0.000 0.000 1.230 27 S CA -0.088 58.112 58.200 0.000 0.000 1.107 27 S CB -0.127 63.073 63.200 0.000 0.000 0.942 27 S HN 0.696 nan 8.310 nan 0.000 0.502 28 T N 3.568 118.122 114.554 0.001 0.000 2.909 28 T HA 0.327 4.676 4.350 -0.001 0.000 0.286 28 T C 0.341 175.041 174.700 0.001 0.000 1.002 28 T CA -0.819 61.281 62.100 0.001 0.000 1.074 28 T CB 0.814 69.682 68.868 0.001 0.000 0.984 28 T HN 0.431 nan 8.240 nan 0.000 0.495 29 K N 1.331 121.732 120.400 0.001 0.000 2.295 29 K HA 0.373 4.692 4.320 -0.001 0.000 0.270 29 K C -0.058 176.542 176.600 0.001 0.000 1.011 29 K CA -0.305 55.982 56.287 0.001 0.000 0.953 29 K CB 0.501 33.001 32.500 0.001 0.000 0.956 29 K HN 0.298 nan 8.250 nan 0.000 0.477 30 V N 2.455 122.369 119.914 0.001 0.000 3.133 30 V HA 0.228 4.347 4.120 -0.001 0.000 0.305 30 V C 0.305 176.399 176.094 0.001 0.000 1.084 30 V CA -0.441 61.860 62.300 0.001 0.000 1.089 30 V CB 1.362 33.186 31.823 0.000 0.000 1.073 30 V HN 0.964 nan 8.190 nan 0.000 0.477 31 A N 2.168 124.988 122.820 0.001 0.000 2.425 31 A HA 0.312 4.631 4.320 -0.001 0.000 0.242 31 A C 1.069 178.653 177.584 0.000 0.000 1.077 31 A CA 0.425 52.462 52.037 0.001 0.000 0.781 31 A CB 0.158 19.159 19.000 0.001 0.000 1.020 31 A HN 1.293 nan 8.150 nan 0.000 0.494 32 S N 1.498 117.198 115.700 0.000 0.000 3.033 32 S HA 0.224 4.693 4.470 -0.001 0.000 0.258 32 S C 1.027 175.627 174.600 0.000 0.000 1.207 32 S CA 0.651 58.851 58.200 0.000 0.000 1.248 32 S CB -0.924 62.276 63.200 0.000 0.000 0.932 32 S HN 2.264 nan 8.310 nan 0.000 0.472 33 S N 1.373 117.074 115.700 0.000 0.000 3.140 33 S HA -0.451 4.019 4.470 -0.001 0.000 0.283 33 S C 1.893 176.493 174.600 0.000 0.000 1.462 33 S CA 2.582 60.782 58.200 0.000 0.000 3.164 33 S CB -2.155 61.045 63.200 0.000 0.000 1.477 33 S HN 1.905 nan 8.310 nan 0.000 0.493 34 A N 2.277 125.097 122.820 0.000 0.000 1.870 34 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 34 A C 1.412 178.996 177.584 0.000 0.000 1.286 34 A CA 2.336 54.373 52.037 0.000 0.000 0.682 34 A CB -1.319 17.681 19.000 0.000 0.000 0.844 34 A HN 1.398 nan 8.150 nan 0.000 0.460 35 V N 0.812 120.726 119.914 0.000 0.000 2.446 35 V HA 0.267 4.386 4.120 -0.001 0.000 0.276 35 V C 0.910 177.005 176.094 0.000 0.000 1.030 35 V CA 1.358 63.658 62.300 0.000 0.000 1.033 35 V CB 0.445 32.268 31.823 0.000 0.000 0.993 35 V HN 0.689 nan 8.190 nan 0.000 0.477 36 M N 2.449 122.049 119.600 0.000 0.000 3.129 36 M HA -0.159 4.321 4.480 -0.001 0.000 0.242 36 M C 1.450 177.750 176.300 0.000 0.000 0.502 36 M CA 1.131 56.431 55.300 0.000 0.000 0.926 36 M CB -1.109 31.491 32.600 0.000 0.000 3.279 36 M HN 0.776 nan 8.290 nan 0.000 0.314 37 N N 3.355 122.056 118.700 0.000 0.000 2.430 37 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 37 N C 0.558 176.068 175.510 0.000 0.000 1.032 37 N CA 1.480 54.530 53.050 0.000 0.000 0.893 37 N CB -0.215 38.272 38.487 0.000 0.000 0.957 37 N HN 0.635 nan 8.380 nan 0.000 0.442 38 R N -0.093 120.407 120.500 0.000 0.000 2.310 38 R HA 0.522 4.861 4.340 -0.001 0.000 0.316 38 R C -0.896 175.404 176.300 0.000 0.000 1.004 38 R CA -0.747 55.353 56.100 0.000 0.000 0.900 38 R CB 0.645 30.945 30.300 0.000 0.000 1.152 38 R HN -0.038 nan 8.270 nan 0.000 0.513 39 R N 2.949 123.449 120.500 0.000 0.000 3.963 39 R HA -0.006 4.334 4.340 -0.001 0.000 0.314 39 R C -1.574 174.726 176.300 0.000 0.000 0.853 39 R CA -0.628 55.473 56.100 0.000 0.000 1.136 39 R CB 1.041 31.342 30.300 0.000 0.000 1.382 39 R HN 0.723 nan 8.270 nan 0.000 0.465 40 K N 3.670 124.070 120.400 0.000 0.000 2.447 40 K HA 0.199 4.519 4.320 -0.001 0.000 0.281 40 K C -0.039 176.561 176.600 0.000 0.000 1.031 40 K CA 0.283 56.570 56.287 0.000 0.000 1.019 40 K CB 0.370 32.870 32.500 0.000 0.000 0.918 40 K HN 0.416 nan 8.250 nan 0.000 0.476 41 I N 4.712 125.282 120.570 0.000 0.000 2.304 41 I HA 0.198 4.368 4.170 -0.001 0.000 0.291 41 I C 0.221 176.338 176.117 0.000 0.000 1.018 41 I CA -0.854 60.446 61.300 0.000 0.000 1.260 41 I CB 1.371 39.371 38.000 0.000 0.000 1.390 41 I HN 0.717 nan 8.210 nan 0.000 0.475 42 A N 8.737 131.557 122.820 0.000 0.000 2.492 42 A HA 0.437 4.756 4.320 -0.001 0.000 0.254 42 A C 0.090 177.674 177.584 0.000 0.000 1.091 42 A CA -0.095 51.942 52.037 0.000 0.000 0.768 42 A CB 0.113 19.113 19.000 0.000 0.000 1.028 42 A HN 0.623 nan 8.150 nan 0.000 0.498 43 M N 4.077 123.677 119.600 0.000 0.000 2.300 43 M HA 0.273 4.753 4.480 -0.001 0.000 0.348 43 M C -1.107 175.193 176.300 0.000 0.000 1.151 43 M CA -1.844 53.456 55.300 0.000 0.000 1.046 43 M CB 0.628 33.228 32.600 0.000 0.000 1.647 43 M HN 0.668 nan 8.290 nan 0.000 0.451 44 P HA 0.102 nan 4.420 nan 0.000 0.197 44 P C 0.646 177.946 177.300 0.000 0.000 1.043 44 P CA 0.967 64.068 63.100 0.000 0.000 0.815 44 P CB 0.804 32.504 31.700 0.000 0.000 0.666 45 K N -2.000 118.400 120.400 0.000 0.000 2.834 45 K HA 0.205 4.524 4.320 -0.001 0.000 0.226 45 K C 0.566 177.166 176.600 0.000 0.000 1.764 45 K CA -0.170 56.117 56.287 0.000 0.000 1.093 45 K CB 0.938 33.438 32.500 0.000 0.000 2.090 45 K HN -0.026 nan 8.250 nan 0.000 0.450 46 R N 0.000 120.500 120.500 0.000 0.000 2.786 46 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 46 R CA 0.000 56.100 56.100 0.000 0.000 0.921 46 R CB 0.000 30.300 30.300 0.000 0.000 0.687 46 R HN 0.000 nan 8.270 nan 0.000 0.535