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 1tnb_1_O DATA FIRST_RESID 6 DATA SEQUENCE KCVIF 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.595 176.600 -0.009 0.000 0.988 6 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 6 K CB 0.000 32.501 32.500 0.001 0.000 1.064 7 C N 3.531 122.824 119.300 -0.012 0.000 2.437 7 C HA 0.380 4.840 4.460 0.000 0.000 0.307 7 C C -0.482 174.488 174.990 -0.033 0.000 1.093 7 C CA -0.744 58.258 59.018 -0.026 0.000 1.463 7 C CB 0.430 28.150 27.740 -0.032 0.000 1.926 7 C HN 0.436 nan 8.230 nan 0.000 0.420 8 V N 6.168 126.062 119.914 -0.033 0.000 2.389 8 V HA 0.159 4.279 4.120 0.000 0.000 0.264 8 V C 1.002 177.038 176.094 -0.097 0.000 1.049 8 V CA 0.343 62.623 62.300 -0.032 0.000 0.932 8 V CB 0.494 32.313 31.823 -0.006 0.000 1.011 8 V HN 0.846 nan 8.190 nan 0.000 0.475 9 I N 0.479 120.936 120.570 -0.188 0.000 3.941 9 I HA 0.497 4.667 4.170 0.000 0.000 0.335 9 I C -0.214 175.434 176.117 -0.783 0.000 1.402 9 I CA 0.337 61.367 61.300 -0.450 0.000 1.112 9 I CB 0.009 37.672 38.000 -0.562 0.000 1.043 9 I HN 0.346 nan 8.210 nan 0.000 0.395 10 F N 0.000 119.950 119.950 -0.000 0.000 0.000 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 10 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 10 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 10 F HN 0.000 nan 8.300 nan 0.000 0.000