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 2jp8_1_P DATA FIRST_RESID 1 DATA SEQUENCE DRVYIHP 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 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 1 D C 0.000 176.288 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 R N 0.182 120.666 120.500 -0.027 0.000 3.073 2 R HA 0.404 4.710 4.340 -0.057 0.000 0.290 2 R C 0.221 176.497 176.300 -0.041 0.000 1.130 2 R CA 0.251 56.323 56.100 -0.047 0.000 1.186 2 R CB -0.276 29.993 30.300 -0.052 0.000 1.166 2 R HN 0.494 nan 8.270 nan 0.000 0.563 3 V N -1.434 118.440 119.914 -0.067 0.000 6.548 3 V HA 0.068 4.184 4.120 -0.008 0.000 0.159 3 V C 0.523 176.578 176.094 -0.066 0.000 1.293 3 V CA -0.495 61.788 62.300 -0.028 0.000 1.013 3 V CB -0.180 31.652 31.823 0.014 0.000 2.097 3 V HN 0.048 nan 8.190 nan 0.000 0.388 4 Y N 2.219 122.408 120.300 -0.184 0.000 2.482 4 Y HA 0.256 4.571 4.550 -0.392 0.000 0.270 4 Y C 0.909 176.485 175.900 -0.540 0.000 1.152 4 Y CA -0.501 57.392 58.100 -0.345 0.000 1.292 4 Y CB 0.034 38.380 38.460 -0.190 0.000 1.070 4 Y HN -0.370 nan 8.280 nan 0.000 0.528 5 I N 2.019 122.126 120.570 -0.773 0.000 3.739 5 I HA -0.205 3.555 4.170 -0.683 0.000 0.306 5 I C -0.889 174.859 176.117 -0.616 0.000 1.232 5 I CA 0.679 61.585 61.300 -0.657 0.000 1.554 5 I CB -1.882 35.950 38.000 -0.280 0.000 1.520 5 I HN 0.292 nan 8.210 nan 0.000 0.609 6 H N 8.281 126.971 119.070 -0.634 0.000 2.502 6 H HA 0.478 4.902 4.556 -0.221 0.000 0.338 6 H C -0.907 174.306 175.328 -0.193 0.000 1.155 6 H CA -2.433 53.425 56.048 -0.316 0.000 1.237 6 H CB 0.773 30.374 29.762 -0.269 0.000 1.534 6 H HN 0.097 nan 8.280 nan 0.000 0.523 7 P HA 0.000 4.412 4.420 -0.013 0.000 0.216 7 P CA 0.000 63.100 63.100 0.001 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.003 0.000 0.726