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 2oqs_1_B DATA FIRST_RESID 301 DATA SEQUENCE RRETQV 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 301 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 301 R C 0.000 176.300 176.300 -0.000 0.000 0.893 301 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 301 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 302 R N 3.316 123.816 120.500 -0.000 0.000 2.533 302 R HA 0.279 4.619 4.340 -0.000 0.000 0.288 302 R C -1.039 175.261 176.300 -0.000 0.000 1.039 302 R CA 0.233 56.333 56.100 -0.000 0.000 0.909 302 R CB 1.219 31.519 30.300 -0.000 0.000 1.195 302 R HN 0.288 8.558 8.270 -0.000 0.000 0.438 303 E N 4.082 124.282 120.200 -0.000 0.000 2.220 303 E HA 0.212 4.562 4.350 -0.000 0.000 0.256 303 E C -0.942 175.658 176.600 -0.000 0.000 0.881 303 E CA -0.173 56.227 56.400 -0.000 0.000 0.766 303 E CB 1.174 30.874 29.700 -0.000 0.000 1.187 303 E HN 0.172 8.532 8.360 -0.000 0.000 0.419 304 T N 3.706 118.260 114.554 -0.000 0.000 2.855 304 T HA 0.173 4.523 4.350 -0.000 0.000 0.281 304 T C -0.370 174.330 174.700 -0.000 0.000 1.007 304 T CA -0.151 61.949 62.100 -0.000 0.000 1.009 304 T CB 1.450 70.318 68.868 -0.000 0.000 0.983 304 T HN 0.083 8.323 8.240 -0.000 0.000 0.455 305 Q N 4.380 124.180 119.800 -0.000 0.000 2.354 305 Q HA 0.150 4.490 4.340 -0.000 0.000 0.244 305 Q C -0.881 175.119 176.000 -0.000 0.000 0.969 305 Q CA 0.045 55.848 55.803 -0.000 0.000 0.885 305 Q CB 0.693 29.431 28.738 -0.000 0.000 1.241 305 Q HN 0.233 8.503 8.270 -0.000 0.000 0.461 306 V N 0.000 119.914 119.914 -0.000 0.000 2.409 306 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 306 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 306 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 306 V HN 0.000 8.190 8.190 -0.000 0.000 0.556