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 1tk2_1_Y DATA FIRST_RESID 1 DATA SEQUENCE VXLFPVXLFP 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.078 176.094 -0.027 0.000 1.182 1 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 4 F N 3.475 123.421 119.950 -0.006 0.000 3.103 4 F HA -0.371 4.156 4.527 -0.000 0.000 0.250 4 F C -1.044 174.754 175.800 -0.002 0.000 1.486 4 F CA 2.291 60.288 58.000 -0.004 0.000 1.817 4 F CB -1.499 37.499 39.000 -0.003 0.000 0.525 4 F HN 0.624 nan 8.300 nan 0.000 0.320 5 P HA 0.188 nan 4.420 nan 0.000 0.242 5 P C -0.619 176.599 177.300 -0.136 0.000 1.198 5 P CA 1.076 63.981 63.100 -0.324 0.000 0.756 5 P CB -0.121 31.348 31.700 -0.385 0.000 0.911 9 F N 4.297 124.249 119.950 0.003 0.000 2.170 9 F HA -0.182 4.345 4.527 -0.000 0.000 0.315 9 F C -2.355 173.449 175.800 0.007 0.000 0.130 9 F CA 0.356 58.359 58.000 0.004 0.000 0.904 9 F CB -1.164 37.839 39.000 0.004 0.000 4.095 9 F HN 0.426 nan 8.300 nan 0.000 0.165 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 10 P CB 0.000 31.674 31.700 -0.043 0.000 0.726