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 1cwe_1_B DATA FIRST_RESID 201 DATA SEQUENCE QXEEIP 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 201 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 201 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 201 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 201 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 204 E N 4.471 124.671 120.200 -0.000 0.000 2.070 204 E HA 0.275 4.625 4.350 -0.000 0.000 0.282 204 E C 0.081 176.681 176.600 -0.000 0.000 1.104 204 E CA -0.295 56.105 56.400 -0.000 0.000 0.876 204 E CB 1.021 30.721 29.700 -0.000 0.000 1.055 204 E HN 0.401 8.761 8.360 -0.000 0.000 0.401 205 I N 4.126 124.696 120.570 -0.000 0.000 2.355 205 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 205 I C -2.115 174.002 176.117 -0.000 0.000 0.999 205 I CA -2.017 59.283 61.300 -0.000 0.000 1.163 205 I CB 0.949 38.949 38.000 -0.000 0.000 1.316 205 I HN 0.413 8.623 8.210 -0.000 0.000 0.454 206 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 206 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 206 P CB 0.000 31.700 31.700 -0.000 0.000 0.726