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 2h59_1_E DATA FIRST_RESID 9 DATA SEQUENCE HKKLMF 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.330 175.328 0.004 0.000 0.993 9 H CA 0.000 56.051 56.048 0.005 0.000 1.023 9 H CB 0.000 29.766 29.762 0.006 0.000 1.292 10 K N 1.706 122.190 120.400 0.139 0.000 2.130 10 K HA 0.246 4.561 4.320 -0.008 0.000 0.268 10 K C -0.290 176.351 176.600 0.068 0.000 0.983 10 K CA -0.855 55.476 56.287 0.073 0.000 0.893 10 K CB 1.739 34.268 32.500 0.048 0.000 1.066 10 K HN 0.367 nan 8.250 nan 0.000 0.450 11 K N 3.550 123.973 120.400 0.038 0.000 2.436 11 K HA 0.048 4.364 4.320 -0.008 0.000 0.282 11 K C -0.830 175.773 176.600 0.006 0.000 1.044 11 K CA -0.015 56.283 56.287 0.018 0.000 1.028 11 K CB -0.006 32.497 32.500 0.006 0.000 0.919 11 K HN 0.388 nan 8.250 nan 0.000 0.474 12 L N 1.185 122.407 121.223 -0.001 0.000 2.671 12 L HA 0.496 4.831 4.340 -0.008 0.000 0.259 12 L C -0.870 175.977 176.870 -0.038 0.000 1.021 12 L CA -1.211 53.619 54.840 -0.016 0.000 0.871 12 L CB 0.734 42.803 42.059 0.018 0.000 1.472 12 L HN 0.346 nan 8.230 nan 0.000 0.410 13 M N 0.981 120.519 119.600 -0.103 0.000 2.036 13 M HA 0.556 5.032 4.480 -0.008 0.000 0.276 13 M C 0.177 176.512 176.300 0.058 0.000 1.262 13 M CA 0.121 55.325 55.300 -0.159 0.000 1.097 13 M CB -0.421 31.820 32.600 -0.597 0.000 1.386 13 M HN 0.763 nan 8.290 nan 0.000 0.482 14 F N 0.000 119.947 119.950 -0.005 0.000 2.286 14 F HA 0.000 4.528 4.527 0.002 0.000 0.279 14 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 14 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 14 F HN 0.000 nan 8.300 nan 0.000 0.574