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 2h4h_1_B DATA FIRST_RESID 7 DATA SEQUENCE SRHKXLMF 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.529 174.600 -0.118 0.000 1.055 7 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 7 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 8 R N 2.780 123.197 120.500 -0.139 0.000 4.750 8 R HA -0.024 4.315 4.340 -0.001 0.000 0.163 8 R C -0.772 175.401 176.300 -0.212 0.000 2.099 8 R CA 0.743 56.693 56.100 -0.250 0.000 1.621 8 R CB -2.234 27.999 30.300 -0.112 0.000 1.341 8 R HN 0.695 nan 8.270 nan 0.000 0.819 9 H N -0.846 118.224 119.070 -0.000 0.000 2.794 9 H HA -0.216 4.340 4.556 -0.000 0.000 0.334 9 H C 0.084 175.412 175.328 -0.000 0.000 1.154 9 H CA 1.024 57.072 56.048 -0.000 0.000 1.129 9 H CB -0.666 29.096 29.762 -0.000 0.000 1.600 9 H HN 0.409 nan 8.280 nan 0.000 0.410 13 M N 3.260 122.866 119.600 0.011 0.000 2.216 13 M HA 0.620 5.100 4.480 -0.001 0.000 0.356 13 M C 0.295 176.600 176.300 0.009 0.000 1.205 13 M CA -0.136 55.170 55.300 0.009 0.000 1.122 13 M CB 0.828 33.431 32.600 0.007 0.000 1.571 13 M HN 0.599 nan 8.290 nan 0.000 0.464 14 F N 0.000 119.955 119.950 0.009 0.000 2.286 14 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 14 F CA 0.000 58.005 58.000 0.008 0.000 1.383 14 F CB 0.000 39.005 39.000 0.008 0.000 1.145 14 F HN 0.000 nan 8.300 nan 0.000 0.574