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 1um2_1_D DATA FIRST_RESID 281 DATA SEQUENCE YVGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXSGE R 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 281 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 281 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 281 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 281 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 282 V N 0.882 120.753 119.914 -0.072 0.000 3.155 282 V HA 0.761 4.883 4.120 0.003 0.000 0.272 282 V C -0.966 175.109 176.094 -0.032 0.000 1.639 282 V CA 0.167 62.387 62.300 -0.133 0.000 1.006 282 V CB 1.317 32.964 31.823 -0.292 0.000 1.244 282 V HN 0.958 nan 8.190 nan 0.000 0.458 739 G N 1.077 109.842 108.800 -0.059 0.000 2.690 739 G HA2 0.635 4.597 3.960 0.003 0.000 0.291 739 G HA3 0.635 4.597 3.960 0.003 0.000 0.291 739 G C -1.847 172.995 174.900 -0.097 0.000 1.403 739 G CA -0.553 44.506 45.100 -0.067 0.000 0.864 739 G HN 0.430 nan 8.290 nan 0.000 0.480 740 E N -0.364 119.769 120.200 -0.111 0.000 2.343 740 E HA 0.782 5.134 4.350 0.003 0.000 0.270 740 E C -0.866 175.678 176.600 -0.094 0.000 0.895 740 E CA -1.064 55.250 56.400 -0.143 0.000 0.767 740 E CB 2.704 32.250 29.700 -0.257 0.000 1.248 740 E HN 0.455 nan 8.360 nan 0.000 0.440 741 R N 0.000 120.452 120.500 -0.079 0.000 2.786 741 R HA 0.000 4.342 4.340 0.003 0.000 0.208 741 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 741 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 741 R HN 0.000 nan 8.270 nan 0.000 0.535