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 1ycp_1_F DATA FIRST_RESID 308 DATA SEQUENCE YXXXXXGVRG P 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 308 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 308 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 308 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 308 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 315 V N 4.304 124.354 119.914 0.226 0.000 2.425 315 V HA 0.046 4.166 4.120 0.000 0.000 0.276 315 V C 1.613 177.749 176.094 0.070 0.000 1.017 315 V CA -0.004 62.367 62.300 0.119 0.000 1.062 315 V CB 0.517 32.408 31.823 0.113 0.000 0.997 315 V HN 0.717 nan 8.190 nan 0.000 0.476 316 R N 4.052 124.579 120.500 0.045 0.000 2.395 316 R HA -0.028 4.312 4.340 0.000 0.000 0.202 316 R C 1.141 177.455 176.300 0.023 0.000 1.088 316 R CA 0.393 56.512 56.100 0.031 0.000 1.090 316 R CB -0.676 29.636 30.300 0.021 0.000 0.876 316 R HN 0.772 nan 8.270 nan 0.000 0.477 317 G N 2.412 111.227 108.800 0.025 0.000 2.667 317 G HA2 0.178 4.138 3.960 0.000 0.000 0.250 317 G HA3 0.178 4.138 3.960 0.000 0.000 0.250 317 G C -1.489 173.422 174.900 0.018 0.000 1.212 317 G CA -0.761 44.350 45.100 0.019 0.000 0.874 317 G HN 0.105 nan 8.290 nan 0.000 0.561 318 P HA 0.000 nan 4.420 nan 0.000 0.000 318 P CA 0.000 63.107 63.100 0.011 0.000 0.000 318 P CB 0.000 31.705 31.700 0.009 0.000 0.000