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 1elw_1_C DATA FIRST_RESID 5 DATA SEQUENCE GPTIEEVD 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 5 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.900 174.900 -0.000 0.000 0.946 5 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 6 P HA 0.422 4.842 4.420 -0.000 0.000 0.272 6 P C -0.302 176.998 177.300 -0.000 0.000 1.223 6 P CA 0.010 63.110 63.100 -0.000 0.000 0.784 6 P CB 0.717 32.417 31.700 -0.000 0.000 0.923 7 T N 2.077 116.631 114.554 -0.000 0.000 2.817 7 T HA 0.382 4.732 4.350 -0.000 0.000 0.293 7 T C 0.546 175.246 174.700 -0.000 0.000 0.964 7 T CA -0.273 61.827 62.100 -0.000 0.000 1.085 7 T CB 0.375 69.243 68.868 -0.000 0.000 0.921 7 T HN 0.257 8.497 8.240 -0.000 0.000 0.502 8 I N 3.405 123.975 120.570 -0.000 0.000 2.306 8 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 8 I C 0.870 176.987 176.117 -0.000 0.000 1.036 8 I CA -0.553 60.747 61.300 -0.000 0.000 1.221 8 I CB 0.780 38.780 38.000 -0.000 0.000 1.385 8 I HN 0.572 8.782 8.210 -0.000 0.000 0.472 9 E N 5.387 125.587 120.200 -0.000 0.000 2.408 9 E HA 0.085 4.435 4.350 -0.000 0.000 0.259 9 E C -0.117 176.483 176.600 -0.000 0.000 1.110 9 E CA -0.524 55.876 56.400 -0.000 0.000 0.929 9 E CB 0.837 30.537 29.700 -0.000 0.000 0.971 9 E HN 0.395 8.755 8.360 -0.000 0.000 0.438 10 E N 1.029 121.229 120.200 -0.000 0.000 2.418 10 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 10 E C -0.057 176.543 176.600 -0.000 0.000 1.070 10 E CA -0.045 56.355 56.400 -0.000 0.000 0.931 10 E CB 0.687 30.387 29.700 -0.000 0.000 0.954 10 E HN 0.311 8.671 8.360 -0.000 0.000 0.439 11 V N -0.486 119.428 119.914 -0.000 0.000 3.133 11 V HA 0.280 4.400 4.120 -0.000 0.000 0.305 11 V C 0.458 176.552 176.094 -0.000 0.000 1.084 11 V CA -0.442 61.858 62.300 -0.000 0.000 1.089 11 V CB 0.938 32.761 31.823 -0.000 0.000 1.073 11 V HN 0.437 8.627 8.190 -0.000 0.000 0.477 12 D N 0.000 120.400 120.400 -0.000 0.000 6.856 12 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 12 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 12 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 12 D HN 0.000 8.370 8.370 -0.000 0.000 0.683