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 1d0a_1_G DATA FIRST_RESID 262 DATA SEQUENCE PIQEE 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 262 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 262 P C 0.000 177.300 177.300 -0.000 0.000 1.155 262 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 262 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 263 I N 0.806 121.376 120.570 -0.000 0.000 2.465 263 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 263 I C 0.551 176.668 176.117 -0.000 0.000 1.014 263 I CA -0.797 60.503 61.300 -0.000 0.000 1.093 263 I CB 2.224 40.224 38.000 -0.000 0.000 1.267 263 I HN 0.238 8.448 8.210 -0.000 0.000 0.431 264 Q N 4.738 124.538 119.800 -0.000 0.000 2.394 264 Q HA 0.121 4.461 4.340 -0.000 0.000 0.248 264 Q C -0.091 175.909 176.000 -0.000 0.000 0.992 264 Q CA -0.342 55.461 55.803 -0.000 0.000 0.888 264 Q CB 0.869 29.607 28.738 -0.000 0.000 1.257 264 Q HN 0.577 8.847 8.270 -0.000 0.000 0.462 265 E N 1.498 121.698 120.200 -0.000 0.000 2.398 265 E HA 0.070 4.420 4.350 -0.000 0.000 0.263 265 E C -0.674 175.926 176.600 -0.000 0.000 1.046 265 E CA -0.073 56.327 56.400 -0.000 0.000 0.908 265 E CB 0.772 30.472 29.700 -0.000 0.000 0.963 265 E HN 0.407 8.767 8.360 -0.000 0.000 0.431 266 E N 0.000 120.200 120.200 -0.000 0.000 0.000 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 266 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 266 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 266 E HN 0.000 8.360 8.360 -0.000 0.000 0.000