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_N 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 1.335 121.171 119.914 -0.130 0.000 2.393 315 V HA 0.127 4.247 4.120 -0.000 0.000 0.257 315 V C 1.154 177.223 176.094 -0.042 0.000 1.040 315 V CA 0.367 62.600 62.300 -0.112 0.000 1.097 315 V CB -0.106 31.647 31.823 -0.117 0.000 1.101 315 V HN 0.548 nan 8.190 nan 0.000 0.479 316 R N 3.836 124.320 120.500 -0.027 0.000 4.860 316 R HA 0.327 4.667 4.340 -0.000 0.000 0.191 316 R C 0.770 177.062 176.300 -0.012 0.000 1.936 316 R CA 0.036 56.132 56.100 -0.008 0.000 1.609 316 R CB 0.129 30.430 30.300 0.002 0.000 1.392 316 R HN 0.820 nan 8.270 nan 0.000 0.844 317 G N 0.953 109.743 108.800 -0.016 0.000 2.730 317 G HA2 0.497 4.457 3.960 -0.000 0.000 0.289 317 G HA3 0.497 4.457 3.960 -0.000 0.000 0.289 317 G C -2.013 172.881 174.900 -0.010 0.000 1.341 317 G CA -1.057 44.034 45.100 -0.015 0.000 0.932 317 G HN 0.138 nan 8.290 nan 0.000 0.481 318 P HA 0.000 nan 4.420 nan 0.000 0.000 318 P CA 0.000 63.097 63.100 -0.005 0.000 0.000 318 P CB 0.000 31.697 31.700 -0.006 0.000 0.000