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 2hpl_1_B DATA FIRST_RESID 802 DATA SEQUENCE DDLYG 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 802 D HA 0.000 nan 4.640 nan 0.000 0.175 802 D C 0.000 176.307 176.300 0.012 0.000 2.045 802 D CA 0.000 54.004 54.000 0.006 0.000 0.868 802 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 803 D N 2.653 123.063 120.400 0.017 0.000 2.308 803 D HA 0.251 4.891 4.640 0.000 0.000 0.251 803 D C 1.111 177.402 176.300 -0.015 0.000 1.127 803 D CA -0.183 53.840 54.000 0.037 0.000 0.876 803 D CB 1.065 41.899 40.800 0.056 0.000 1.176 803 D HN 0.381 nan 8.370 nan 0.000 0.446 804 L N 3.053 124.238 121.223 -0.064 0.000 2.640 804 L HA 0.113 4.453 4.340 0.000 0.000 0.230 804 L C 0.539 177.091 176.870 -0.531 0.000 1.123 804 L CA -0.002 54.652 54.840 -0.310 0.000 0.900 804 L CB -0.058 41.734 42.059 -0.445 0.000 1.146 804 L HN 0.561 nan 8.230 nan 0.000 0.484 805 Y N -0.108 120.192 120.300 -0.000 0.000 2.576 805 Y HA 0.320 4.870 4.550 -0.000 0.000 0.282 805 Y C 1.898 177.798 175.900 -0.000 0.000 1.139 805 Y CA 0.046 58.146 58.100 -0.000 0.000 1.265 805 Y CB -0.139 38.321 38.460 -0.000 0.000 1.376 805 Y HN 0.004 nan 8.280 nan 0.000 0.511 806 G N 0.000 108.885 108.800 0.142 0.000 0.000 806 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 806 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 806 G CA 0.000 45.151 45.100 0.085 0.000 0.000 806 G HN 0.000 nan 8.290 nan 0.000 0.000