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 3kpl_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEYLQAFTY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.424 56.400 0.040 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 E N 1.032 121.274 120.200 0.070 0.000 2.351 2 E HA 0.350 4.701 4.350 0.002 0.000 0.255 2 E C -0.873 175.833 176.600 0.176 0.000 1.188 2 E CA -0.414 56.048 56.400 0.103 0.000 0.940 2 E CB 1.063 30.794 29.700 0.052 0.000 1.094 2 E HN 0.455 nan 8.360 nan 0.000 0.474 3 Y N -1.096 119.210 120.300 0.010 0.000 2.536 3 Y HA 0.470 5.021 4.550 0.002 0.000 0.347 3 Y C -1.135 174.770 175.900 0.009 0.000 1.000 3 Y CA -1.498 56.608 58.100 0.011 0.000 1.051 3 Y CB 0.824 39.294 38.460 0.017 0.000 1.259 3 Y HN 0.311 nan 8.280 nan 0.000 0.468 4 L N 4.443 125.517 121.223 -0.248 0.000 2.433 4 L HA 0.230 4.571 4.340 0.002 0.000 0.284 4 L C -0.200 176.299 176.870 -0.619 0.000 1.120 4 L CA 0.217 54.852 54.840 -0.342 0.000 0.879 4 L CB 0.182 42.147 42.059 -0.157 0.000 1.232 4 L HN 0.715 nan 8.230 nan 0.000 0.454 5 Q N 4.191 123.568 119.800 -0.705 0.000 2.389 5 Q HA 0.274 4.615 4.340 0.002 0.000 0.244 5 Q C 0.418 176.283 176.000 -0.226 0.000 1.056 5 Q CA 0.341 55.854 55.803 -0.483 0.000 0.908 5 Q CB 1.503 30.028 28.738 -0.355 0.000 1.273 5 Q HN 0.829 nan 8.270 nan 0.000 0.471 6 A N 4.779 127.462 122.820 -0.228 0.000 2.195 6 A HA 0.154 4.475 4.320 0.002 0.000 0.210 6 A C 0.203 177.591 177.584 -0.326 0.000 1.165 6 A CA -0.058 51.796 52.037 -0.304 0.000 0.806 6 A CB 0.191 18.947 19.000 -0.406 0.000 0.847 6 A HN 0.595 nan 8.150 nan 0.000 0.482 7 F N 1.763 121.704 119.950 -0.015 0.000 2.438 7 F HA 0.327 4.855 4.527 0.001 0.000 0.356 7 F C 1.393 177.218 175.800 0.041 0.000 1.099 7 F CA 0.232 58.243 58.000 0.018 0.000 1.185 7 F CB 1.021 40.042 39.000 0.035 0.000 1.115 7 F HN 0.126 nan 8.300 nan 0.000 0.526 8 T N 0.405 115.091 114.554 0.220 0.000 2.849 8 T HA 0.383 4.734 4.350 0.002 0.000 0.276 8 T C 0.110 174.986 174.700 0.293 0.000 0.971 8 T CA -0.680 61.520 62.100 0.167 0.000 0.949 8 T CB 0.720 69.627 68.868 0.065 0.000 1.093 8 T HN 0.432 nan 8.240 nan 0.000 0.545 9 Y N 0.000 120.329 120.300 0.048 0.000 2.660 9 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 9 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 9 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758