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 1qc6_1_C DATA FIRST_RESID 1202 DATA SEQUENCE EFPPPPT 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 1202 E HA 0.000 nan 4.350 nan 0.000 0.291 1202 E C 0.000 176.308 176.600 -0.487 0.000 1.382 1202 E CA 0.000 56.151 56.400 -0.416 0.000 0.976 1202 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 1203 F N 1.429 121.379 119.950 -0.000 0.000 2.443 1203 F HA 0.583 5.110 4.527 -0.000 0.000 0.335 1203 F C -1.714 174.086 175.800 -0.000 0.000 1.104 1203 F CA -1.935 56.065 58.000 -0.000 0.000 1.013 1203 F CB 0.782 39.782 39.000 -0.000 0.000 1.136 1203 F HN 0.246 nan 8.300 nan 0.000 0.470 1204 P HA 0.130 nan 4.420 nan 0.000 0.273 1204 P C -2.567 174.786 177.300 0.089 0.000 1.258 1204 P CA -0.862 62.293 63.100 0.092 0.000 0.802 1204 P CB -0.446 31.293 31.700 0.064 0.000 1.040 1205 P HA 0.363 nan 4.420 nan 0.000 0.279 1205 P C -2.263 175.057 177.300 0.033 0.000 1.239 1205 P CA -1.237 61.887 63.100 0.040 0.000 0.789 1205 P CB -1.132 30.585 31.700 0.028 0.000 0.933 1206 P HA 0.265 nan 4.420 nan 0.000 0.274 1206 P C -2.046 175.260 177.300 0.011 0.000 1.260 1206 P CA -0.957 62.151 63.100 0.013 0.000 0.793 1206 P CB -1.108 30.591 31.700 -0.001 0.000 1.048 1207 P HA 0.041 nan 4.420 nan 0.000 0.313 1207 P C -0.993 176.310 177.300 0.005 0.000 1.332 1207 P CA 0.337 63.441 63.100 0.007 0.000 0.777 1207 P CB -0.178 31.525 31.700 0.005 0.000 1.599 1208 T N 0.000 114.556 114.554 0.003 0.000 3.816 1208 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 1208 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1208 T CB 0.000 68.869 68.868 0.001 0.000 0.612 1208 T HN 0.000 nan 8.240 nan 0.000 0.658