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 3d39_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGXPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.051 0.000 1.165 1 L CA 0.000 54.859 54.840 0.031 0.000 0.813 1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 2 L N 3.186 124.441 121.223 0.052 0.000 2.479 2 L HA 0.175 4.514 4.340 -0.000 0.000 0.270 2 L C 0.002 176.955 176.870 0.138 0.000 1.236 2 L CA 0.121 55.011 54.840 0.083 0.000 0.823 2 L CB 0.208 42.301 42.059 0.058 0.000 1.098 2 L HN 0.568 nan 8.230 nan 0.000 0.500 3 F N 0.806 120.752 119.950 -0.007 0.000 2.484 3 F HA 0.379 4.905 4.527 -0.001 0.000 0.360 3 F C 0.840 176.632 175.800 -0.013 0.000 1.101 3 F CA -0.668 57.327 58.000 -0.010 0.000 1.251 3 F CB 0.596 39.590 39.000 -0.010 0.000 1.132 3 F HN 0.345 nan 8.300 nan 0.000 0.570 7 V N 1.819 121.715 119.914 -0.031 0.000 2.680 7 V HA 0.383 4.503 4.120 -0.000 0.000 0.309 7 V C -0.005 176.073 176.094 -0.028 0.000 1.052 7 V CA -0.788 61.431 62.300 -0.134 0.000 0.908 7 V CB 1.304 33.093 31.823 -0.056 0.000 1.001 7 V HN 0.475 nan 8.190 nan 0.000 0.431 8 Y N 2.631 122.948 120.300 0.027 0.000 2.741 8 Y HA 0.217 4.768 4.550 0.001 0.000 0.351 8 Y C 0.869 176.782 175.900 0.022 0.000 1.274 8 Y CA 0.108 58.221 58.100 0.022 0.000 1.482 8 Y CB -0.066 38.403 38.460 0.015 0.000 1.357 8 Y HN 0.575 nan 8.280 nan 0.000 0.657 9 V N 0.000 120.039 119.914 0.208 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.367 62.300 0.112 0.000 1.235 9 V CB 0.000 31.866 31.823 0.073 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556