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 3m7u_1_B DATA FIRST_RESID 2184 DATA SEQUENCE LQPI 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 2184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2184 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2184 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2184 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2185 Q N 1.696 121.496 119.800 -0.000 0.000 2.340 2185 Q HA 0.435 4.775 4.340 -0.000 0.000 0.259 2185 Q C -2.370 173.630 176.000 -0.000 0.000 0.964 2185 Q CA -1.550 54.253 55.803 -0.000 0.000 0.900 2185 Q CB 1.733 30.471 28.738 -0.000 0.000 1.228 2185 Q HN 0.231 8.501 8.270 -0.000 0.000 0.449 2186 P HA 0.063 4.483 4.420 -0.000 0.000 0.265 2186 P C -1.069 176.231 177.300 -0.000 0.000 1.193 2186 P CA 0.298 63.398 63.100 -0.000 0.000 0.765 2186 P CB 0.420 32.120 31.700 -0.000 0.000 0.823 2187 I N 0.000 120.570 120.570 -0.000 0.000 2.984 2187 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 2187 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 2187 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2187 I HN 0.000 8.210 8.210 -0.000 0.000 0.494