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 1duy_1_C DATA FIRST_RESID 2 DATA SEQUENCE LFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.957 176.870 0.145 0.000 1.165 2 L CA 0.000 54.889 54.840 0.081 0.000 0.813 2 L CB 0.000 42.079 42.059 0.033 0.000 0.961 3 F N 1.703 121.656 119.950 0.006 0.000 2.572 3 F HA 0.372 4.898 4.527 -0.001 0.000 0.370 3 F C 1.182 176.981 175.800 -0.002 0.000 1.103 3 F CA 0.474 58.495 58.000 0.035 0.000 1.286 3 F CB 1.524 40.549 39.000 0.042 0.000 1.105 3 F HN 0.467 nan 8.300 nan 0.000 0.583 4 G N 4.629 113.146 108.800 -0.471 0.000 3.233 4 G HA2 0.062 4.022 3.960 -0.000 0.000 0.234 4 G HA3 0.062 4.022 3.960 -0.000 0.000 0.234 4 G C -0.829 173.417 174.900 -1.090 0.000 1.137 4 G CA 0.028 44.751 45.100 -0.629 0.000 0.763 4 G HN 0.510 nan 8.290 nan 0.000 0.549 5 Y N 0.094 119.754 120.300 -1.066 0.000 2.429 5 Y HA 0.444 4.993 4.550 -0.001 0.000 0.342 5 Y C -2.129 173.580 175.900 -0.318 0.000 1.004 5 Y CA -2.568 55.130 58.100 -0.669 0.000 1.075 5 Y CB 1.827 39.871 38.460 -0.694 0.000 1.214 5 Y HN -0.094 nan 8.280 nan 0.000 0.455 6 P HA 0.111 nan 4.420 nan 0.000 0.265 6 P C -1.255 176.037 177.300 -0.013 0.000 1.193 6 P CA 0.077 63.128 63.100 -0.082 0.000 0.765 6 P CB 0.527 32.239 31.700 0.020 0.000 0.823 7 V N 4.508 124.315 119.914 -0.178 0.000 2.612 7 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 7 V C -1.005 174.945 176.094 -0.240 0.000 1.059 7 V CA -0.554 61.714 62.300 -0.053 0.000 0.886 7 V CB 1.128 32.999 31.823 0.080 0.000 1.007 7 V HN 0.389 nan 8.190 nan 0.000 0.426 8 Y N 2.973 123.312 120.300 0.065 0.000 2.393 8 Y HA 0.682 5.233 4.550 0.002 0.000 0.341 8 Y C 0.459 176.381 175.900 0.036 0.000 0.988 8 Y CA -1.028 57.099 58.100 0.044 0.000 1.078 8 Y CB 2.073 40.554 38.460 0.035 0.000 1.203 8 Y HN 0.608 nan 8.280 nan 0.000 0.453 9 V N 0.000 120.019 119.914 0.175 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.364 62.300 0.106 0.000 1.235 9 V CB 0.000 31.865 31.823 0.070 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556