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 3cb8_1_B DATA FIRST_RESID 732 DATA SEQUENCE VSGYAV 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 732 V HA 0.000 nan 4.120 nan 0.000 0.244 732 V C 0.000 176.134 176.094 0.067 0.000 1.182 732 V CA 0.000 62.308 62.300 0.013 0.000 1.235 732 V CB 0.000 31.833 31.823 0.017 0.000 1.184 733 S N 1.723 117.451 115.700 0.047 0.000 2.481 733 S HA 0.486 4.956 4.470 0.000 0.000 0.282 733 S C 1.282 175.926 174.600 0.074 0.000 1.243 733 S CA 0.914 59.144 58.200 0.051 0.000 1.078 733 S CB 0.527 63.746 63.200 0.031 0.000 0.916 733 S HN 1.806 nan 8.310 nan 0.000 0.495 734 G N 2.798 111.643 108.800 0.074 0.000 2.143 734 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 734 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 734 G C -0.168 174.795 174.900 0.106 0.000 0.991 734 G CA -0.045 45.096 45.100 0.068 0.000 0.689 734 G HN 0.759 nan 8.290 nan 0.000 0.522 735 Y N 1.338 121.638 120.300 -0.000 0.000 2.425 735 Y HA 0.556 5.106 4.550 -0.000 0.000 0.347 735 Y C 0.567 176.467 175.900 -0.000 0.000 0.976 735 Y CA -0.283 57.817 58.100 -0.000 0.000 1.190 735 Y CB 0.531 38.991 38.460 -0.000 0.000 1.136 735 Y HN 0.534 nan 8.280 nan 0.000 0.517 736 A N 6.964 129.508 122.820 -0.460 0.000 2.276 736 A HA 0.494 4.814 4.320 0.000 0.000 0.300 736 A C -0.477 176.700 177.584 -0.678 0.000 1.235 736 A CA -0.487 51.312 52.037 -0.398 0.000 0.867 736 A CB 0.452 19.313 19.000 -0.232 0.000 1.137 736 A HN 0.750 nan 8.150 nan 0.000 0.527 737 V N 0.000 119.659 119.914 -0.426 0.000 2.409 737 V HA 0.000 4.120 4.120 0.000 0.000 0.244 737 V CA 0.000 62.112 62.300 -0.314 0.000 1.235 737 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 737 V HN 0.000 nan 8.190 nan 0.000 0.556