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 2kzu_1_B DATA FIRST_RESID 22 DATA SEQUENCE GSQEDSDSEL EQYFTARW 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 22 G C 0.000 174.900 174.900 -0.000 0.000 0.946 22 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 23 S N 0.627 116.326 115.700 -0.002 0.000 2.686 23 S HA -0.007 4.463 4.470 -0.000 0.000 0.324 23 S C 0.413 175.010 174.600 -0.005 0.000 1.172 23 S CA -0.008 58.190 58.200 -0.003 0.000 1.127 23 S CB 0.218 63.414 63.200 -0.007 0.000 1.338 23 S HN 0.077 8.385 8.310 -0.003 0.000 0.547 24 Q N 3.643 123.442 119.800 -0.002 0.000 2.403 24 Q HA -0.017 4.320 4.340 -0.004 0.000 0.203 24 Q C -0.889 175.109 176.000 -0.002 0.000 0.932 24 Q CA 0.564 56.366 55.803 -0.002 0.000 0.945 24 Q CB 0.306 29.044 28.738 0.001 0.000 1.045 24 Q HN 0.520 8.790 8.270 0.000 0.000 0.511 25 E N -3.284 116.915 120.200 -0.003 0.000 2.408 25 E HA 0.194 4.540 4.350 -0.007 0.000 0.275 25 E C -1.775 174.819 176.600 -0.010 0.000 0.935 25 E CA -1.460 54.938 56.400 -0.004 0.000 0.775 25 E CB 2.021 31.724 29.700 0.005 0.000 1.277 25 E HN -0.871 7.432 8.360 -0.001 0.056 0.455 26 D N 0.201 120.589 120.400 -0.021 0.000 2.317 26 D HA -0.039 4.580 4.640 -0.034 0.000 0.211 26 D C 0.253 176.543 176.300 -0.018 0.000 0.966 26 D CA 2.170 56.149 54.000 -0.036 0.000 0.876 26 D CB 0.576 41.332 40.800 -0.073 0.000 0.927 26 D HN 0.484 8.841 8.370 -0.022 0.000 0.519 27 S N -2.465 113.236 115.700 0.002 0.000 4.155 27 S HA -0.424 4.065 4.470 0.032 0.000 0.552 27 S C 0.153 174.781 174.600 0.046 0.000 1.869 27 S CA 2.430 60.646 58.200 0.027 0.000 4.246 27 S CB -0.602 62.615 63.200 0.029 0.000 0.245 27 S HN 0.084 8.362 8.310 0.000 0.033 0.461 28 D N 1.657 122.098 120.400 0.068 0.000 2.137 28 D HA -0.139 4.594 4.640 0.155 0.000 0.202 28 D C 1.927 178.265 176.300 0.064 0.000 0.970 28 D CA 2.476 56.553 54.000 0.127 0.000 0.837 28 D CB -0.474 40.442 40.800 0.194 0.000 0.981 28 D HN 0.077 8.483 8.370 0.060 0.000 0.475 29 S N 0.785 116.485 115.700 -0.001 0.000 2.442 29 S HA -0.269 4.328 4.470 -0.123 -0.201 0.236 29 S C 1.422 175.909 174.600 -0.188 0.000 1.007 29 S CA 2.609 60.751 58.200 -0.096 0.000 0.965 29 S CB -0.833 62.318 63.200 -0.083 0.000 0.773 29 S HN -0.250 8.070 8.310 0.016 0.000 0.504 30 E N 1.613 121.730 120.200 -0.137 0.000 2.160 30 E HA -0.267 3.942 4.350 -0.236 0.000 0.195 30 E C 1.206 177.597 176.600 -0.348 0.000 0.991 30 E CA 2.609 58.893 56.400 -0.192 0.000 0.810 30 E CB -0.282 29.379 29.700 -0.064 0.000 0.742 30 E HN -0.709 7.385 8.360 -0.064 0.228 0.466 31 L N -3.086 118.001 121.223 -0.226 0.000 2.084 31 L HA -0.046 4.113 4.340 -0.301 0.000 0.202 31 L C 1.961 178.472 176.870 -0.597 0.000 1.074 31 L CA 2.307 56.977 54.840 -0.284 0.000 0.757 31 L CB -0.059 42.113 42.059 0.189 0.000 0.918 31 L HN -0.546 7.507 8.230 -0.095 0.121 0.444 32 E N -1.661 118.303 120.200 -0.393 0.000 2.273 32 E HA -0.351 3.917 4.350 -0.413 -0.165 0.198 32 E C 2.240 178.570 176.600 -0.450 0.000 1.002 32 E CA 2.284 58.432 56.400 -0.420 0.000 0.828 32 E CB -0.676 28.794 29.700 -0.384 0.000 0.747 32 E HN -0.705 7.443 8.360 -0.264 0.054 0.491 33 Q N -2.833 116.588 119.800 -0.632 0.000 2.096 33 Q HA -0.257 3.833 4.340 -0.417 0.000 0.208 33 Q C 1.798 177.487 176.000 -0.518 0.000 0.993 33 Q CA 2.559 57.974 55.803 -0.646 0.000 0.862 33 Q CB 0.135 28.317 28.738 -0.925 0.000 0.915 33 Q HN -0.159 7.643 8.270 -0.682 0.059 0.416 34 Y N -6.422 113.651 120.300 -0.377 0.000 2.512 34 Y HA 0.065 4.520 4.550 -0.158 0.000 0.268 34 Y C -0.474 175.336 175.900 -0.151 0.000 1.102 34 Y CA -1.469 56.473 58.100 -0.262 0.000 1.261 34 Y CB 1.406 39.718 38.460 -0.246 0.000 1.250 34 Y HN -0.534 7.010 8.280 -1.212 0.009 0.506 35 F N -2.032 118.077 119.950 0.264 0.000 2.619 35 F HA 0.504 5.050 4.527 0.031 0.000 0.308 35 F C -2.206 173.562 175.800 -0.054 0.000 1.097 35 F CA -1.753 56.302 58.000 0.093 0.000 0.953 35 F CB 1.972 41.036 39.000 0.108 0.000 1.287 35 F HN -0.332 7.782 8.300 -0.310 0.000 0.446 36 T N -1.802 112.845 114.554 0.156 0.000 2.686 36 T HA 0.086 4.482 4.350 0.076 0.000 0.308 36 T C -1.607 173.064 174.700 -0.049 0.000 1.667 36 T CA -1.191 60.833 62.100 -0.126 0.000 0.987 36 T CB 2.439 70.838 68.868 -0.782 0.000 1.652 36 T HN -0.250 8.082 8.240 0.152 0.000 0.496 37 A N 0.325 123.172 122.820 0.045 0.000 3.068 37 A HA 0.317 4.737 4.320 0.167 0.000 0.229 37 A C 0.454 178.213 177.584 0.291 0.000 1.561 37 A CA -0.472 51.737 52.037 0.286 0.000 0.876 37 A CB 0.873 20.154 19.000 0.467 0.000 1.700 37 A HN 0.525 8.612 8.150 -0.104 0.000 0.535 38 R N -2.013 118.675 120.500 0.313 0.000 2.091 38 R HA -0.203 4.229 4.340 0.153 0.000 0.238 38 R C -0.712 175.798 176.300 0.350 0.000 1.136 38 R CA 1.740 57.980 56.100 0.233 0.000 0.959 38 R CB -0.797 29.596 30.300 0.154 0.000 0.856 38 R HN 0.440 8.875 8.270 0.275 0.000 0.437 39 W N 0.000 121.315 121.300 0.025 0.000 0.000 39 W HA 0.000 4.673 4.660 0.022 0.000 0.000 39 W CA 0.000 57.359 57.345 0.023 0.000 0.000 39 W CB 0.000 29.476 29.460 0.027 0.000 0.000 39 W HN 0.000 8.531 8.180 0.604 0.011 0.000