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 2zl2_1_U DATA FIRST_RESID 2 DATA SEQUENCE VLGF 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.104 176.094 0.017 0.000 1.182 2 V CA 0.000 62.307 62.300 0.011 0.000 1.235 2 V CB 0.000 31.830 31.823 0.012 0.000 1.184 3 L N 0.974 122.207 121.223 0.017 0.000 2.275 3 L HA 1.038 5.378 4.340 0.000 0.000 0.288 3 L C 0.440 177.335 176.870 0.042 0.000 1.046 3 L CA -0.107 54.749 54.840 0.026 0.000 0.805 3 L CB 0.824 42.893 42.059 0.016 0.000 1.193 3 L HN 1.054 nan 8.230 nan 0.000 0.426 4 G N 1.572 110.414 108.800 0.070 0.000 2.644 4 G HA2 0.698 4.658 3.960 0.000 0.000 0.307 4 G HA3 0.698 4.658 3.960 0.000 0.000 0.307 4 G C -1.753 173.281 174.900 0.224 0.000 1.250 4 G CA -0.428 44.739 45.100 0.111 0.000 0.996 4 G HN 0.462 nan 8.290 nan 0.000 0.489 5 F N 0.000 119.950 119.950 -0.000 0.000 2.286 5 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 5 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 5 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 5 F HN 0.000 nan 8.300 nan 0.000 0.574