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 1q4k_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQSXPL 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 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 Q N 1.751 121.551 119.800 -0.000 0.000 2.565 2 Q HA 0.786 5.126 4.340 -0.000 0.000 0.294 2 Q C -1.456 174.544 176.000 -0.000 0.000 1.005 2 Q CA -0.413 55.390 55.803 -0.000 0.000 0.771 2 Q CB 2.017 30.755 28.738 -0.000 0.000 1.486 2 Q HN 1.080 9.350 8.270 -0.000 0.000 0.422 6 L N 0.000 121.223 121.223 -0.000 0.000 2.949 6 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 6 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 6 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 L HN 0.000 8.230 8.230 -0.000 0.000 0.502