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 1no9_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.189 176.300 -0.185 0.000 2.045 55 D CA 0.000 53.921 54.000 -0.131 0.000 0.868 55 D CB 0.000 40.804 40.800 0.007 0.000 0.688 56 F N 1.329 121.279 119.950 -0.000 0.000 2.572 56 F HA 0.198 4.725 4.527 -0.000 0.000 0.370 56 F C 1.541 177.341 175.800 -0.000 0.000 1.103 56 F CA 0.160 58.160 58.000 -0.000 0.000 1.286 56 F CB 0.509 39.510 39.000 -0.000 0.000 1.105 56 F HN 0.273 nan 8.300 nan 0.000 0.583 57 E N 3.086 123.368 120.200 0.137 0.000 2.354 57 E HA 0.043 4.396 4.350 0.005 0.000 0.269 57 E C -0.304 176.359 176.600 0.104 0.000 1.036 57 E CA -0.551 55.900 56.400 0.085 0.000 0.876 57 E CB 0.570 30.300 29.700 0.050 0.000 1.009 57 E HN 0.581 nan 8.360 nan 0.000 0.416 58 E N 2.884 123.125 120.200 0.069 0.000 2.415 58 E HA 0.082 4.435 4.350 0.005 0.000 0.262 58 E C 0.261 176.889 176.600 0.045 0.000 1.038 58 E CA 0.103 56.536 56.400 0.055 0.000 0.921 58 E CB 0.650 30.372 29.700 0.036 0.000 0.950 58 E HN 0.415 nan 8.360 nan 0.000 0.438 59 I N -0.926 119.665 120.570 0.035 0.000 2.822 59 I HA 0.521 4.694 4.170 0.005 0.000 0.312 59 I C -2.280 173.847 176.117 0.016 0.000 1.011 59 I CA -2.685 58.631 61.300 0.026 0.000 1.105 59 I CB 0.721 38.733 38.000 0.020 0.000 1.291 59 I HN 0.184 nan 8.210 nan 0.000 0.474 60 P HA 0.079 nan 4.420 nan 0.000 0.265 60 P C 0.006 177.309 177.300 0.005 0.000 1.187 60 P CA 0.041 63.146 63.100 0.009 0.000 0.766 60 P CB 0.548 32.253 31.700 0.008 0.000 0.820 61 E N 1.124 121.327 120.200 0.004 0.000 2.118 61 E HA -0.173 4.180 4.350 0.005 0.000 0.195 61 E C 0.315 176.915 176.600 0.000 0.000 0.992 61 E CA 0.851 57.252 56.400 0.002 0.000 0.804 61 E CB -0.097 29.604 29.700 0.002 0.000 0.741 61 E HN 0.650 nan 8.360 nan 0.000 0.458 65 Q N 0.000 119.797 119.800 -0.006 0.000 0.000 65 Q HA 0.000 4.343 4.340 0.005 0.000 0.000 65 Q CA 0.000 55.800 55.803 -0.005 0.000 0.000 65 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000