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 2otq_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRWFWR 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 R HA 0.000 3.958 4.340 -0.637 0.000 0.208 1 R C 0.000 175.842 176.300 -0.763 0.000 0.893 1 R CA 0.000 55.528 56.100 -0.953 0.000 0.921 1 R CB 0.000 29.461 30.300 -1.398 0.000 0.687 2 R N 0.819 120.990 120.500 -0.549 0.000 2.224 2 R HA -0.322 3.963 4.340 -0.092 0.000 0.255 2 R C 0.063 176.366 176.300 0.005 0.000 1.130 2 R CA 2.801 58.786 56.100 -0.192 0.000 0.957 2 R CB -0.272 29.999 30.300 -0.048 0.000 0.907 2 R HN 0.477 8.436 8.270 -0.517 0.000 0.446 3 W N -5.383 115.997 121.300 0.134 0.000 1.479 3 W HA 0.143 4.855 4.660 0.086 0.000 0.224 3 W C -1.916 174.772 176.519 0.283 0.000 0.799 3 W CA -1.616 55.837 57.345 0.180 0.000 1.149 3 W CB -0.212 29.360 29.460 0.187 0.000 0.935 3 W HN -0.340 7.519 8.180 -0.535 0.000 0.454 4 F N -3.071 116.775 119.950 -0.174 0.000 3.084 4 F HA 0.408 4.989 4.527 0.090 0.000 0.336 4 F C -1.338 174.433 175.800 -0.048 0.000 1.230 4 F CA -2.021 55.921 58.000 -0.096 0.000 0.993 4 F CB 0.469 39.266 39.000 -0.339 0.000 1.496 4 F HN -0.637 7.381 8.300 -0.470 0.000 0.522 5 W N 3.874 125.140 121.300 -0.058 0.000 2.476 5 W HA -0.219 4.384 4.660 -0.095 0.000 0.338 5 W C -0.681 175.586 176.519 -0.420 0.000 1.328 5 W CA 1.301 58.559 57.345 -0.146 0.000 1.300 5 W CB 0.059 29.541 29.460 0.035 0.000 1.252 5 W HN -0.088 8.475 8.180 0.638 0.000 0.568 6 R N 0.000 119.936 120.500 -0.941 0.000 2.786 6 R HA 0.000 3.962 4.340 -0.629 0.000 0.208 6 R CA 0.000 55.520 56.100 -0.966 0.000 0.921 6 R CB 0.000 29.450 30.300 -1.417 0.000 0.687 6 R HN 0.000 7.956 8.270 -0.523 0.000 0.535