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 1piv_1_0 DATA FIRST_RESID 7 DATA SEQUENCE ISEV 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 7 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 7 I C 0.000 176.117 176.117 -0.000 0.000 1.063 7 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 7 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 8 S N 1.611 117.311 115.700 -0.000 0.000 2.718 8 S HA 0.471 4.941 4.470 -0.000 0.000 0.294 8 S C -0.966 173.634 174.600 -0.000 0.000 1.157 8 S CA -0.248 57.952 58.200 -0.000 0.000 1.121 8 S CB 0.682 63.882 63.200 -0.000 0.000 1.015 8 S HN 0.736 9.046 8.310 -0.000 0.000 0.479 9 E N 4.580 124.780 120.200 -0.000 0.000 2.044 9 E HA 0.463 4.813 4.350 -0.000 0.000 0.282 9 E C 0.035 176.635 176.600 -0.000 0.000 1.031 9 E CA -0.611 55.789 56.400 -0.000 0.000 0.824 9 E CB 0.615 30.315 29.700 -0.000 0.000 1.076 9 E HN 0.480 8.840 8.360 -0.000 0.000 0.395 10 V N 0.000 119.914 119.914 -0.000 0.000 2.409 10 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 10 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 10 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 10 V HN 0.000 8.190 8.190 -0.000 0.000 0.556