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 3egs_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELDKWAS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.589 176.600 -0.018 0.000 1.382 3 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 L N 1.657 122.867 121.223 -0.022 0.000 2.357 4 L HA 0.446 4.785 4.340 -0.001 0.000 0.273 4 L C 0.328 177.176 176.870 -0.036 0.000 1.080 4 L CA -0.812 54.016 54.840 -0.019 0.000 0.803 4 L CB 0.884 42.934 42.059 -0.014 0.000 1.174 4 L HN 0.733 nan 8.230 nan 0.000 0.443 5 D N 0.845 121.231 120.400 -0.023 0.000 2.378 5 D HA -0.077 4.562 4.640 -0.001 0.000 0.238 5 D C 1.051 177.287 176.300 -0.107 0.000 1.180 5 D CA 0.141 54.116 54.000 -0.041 0.000 0.895 5 D CB 0.856 41.667 40.800 0.018 0.000 1.192 5 D HN 0.466 nan 8.370 nan 0.000 0.438 6 K N 1.266 121.524 120.400 -0.238 0.000 2.211 6 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 6 K C 0.685 176.945 176.600 -0.568 0.000 1.047 6 K CA 1.089 57.068 56.287 -0.513 0.000 0.935 6 K CB -0.039 31.958 32.500 -0.839 0.000 0.728 6 K HN 0.629 nan 8.250 nan 0.000 0.452 7 W N -0.372 120.928 121.300 -0.000 0.000 3.067 7 W HA 0.344 5.004 4.660 -0.000 0.000 0.417 7 W C 1.107 177.626 176.519 -0.000 0.000 1.029 7 W CA -0.493 56.852 57.345 -0.000 0.000 1.992 7 W CB 0.603 30.063 29.460 -0.000 0.000 1.122 7 W HN 0.040 nan 8.180 nan 0.000 0.681 8 A N 0.017 122.932 122.820 0.158 0.000 2.239 8 A HA 0.023 4.343 4.320 -0.001 0.000 0.209 8 A C 1.426 179.069 177.584 0.098 0.000 1.171 8 A CA 0.541 52.641 52.037 0.105 0.000 0.768 8 A CB -0.478 18.553 19.000 0.051 0.000 0.790 8 A HN 0.088 nan 8.150 nan 0.000 0.478 9 S N 0.000 115.780 115.700 0.133 0.000 2.498 9 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 9 S CA 0.000 58.267 58.200 0.111 0.000 1.107 9 S CB 0.000 63.296 63.200 0.159 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517