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 1vwk_1_M DATA FIRST_RESID 1 DATA SEQUENCE CXHPQGPPK 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 C HA 0.000 4.466 4.460 0.011 0.000 0.325 1 C C 0.000 174.994 174.990 0.006 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 4 P HA -0.140 4.267 4.420 -0.021 0.000 0.227 4 P C -0.608 176.739 177.300 0.078 0.000 1.145 4 P CA 1.187 64.268 63.100 -0.033 0.000 0.769 4 P CB 0.447 32.087 31.700 -0.100 0.000 0.769 5 Q N -1.219 118.709 119.800 0.213 0.000 2.384 5 Q HA 0.063 4.460 4.340 0.096 0.000 0.207 5 Q C 0.420 176.471 176.000 0.086 0.000 0.904 5 Q CA 0.321 56.211 55.803 0.145 0.000 0.933 5 Q CB 1.132 29.962 28.738 0.153 0.000 1.077 5 Q HN -0.169 8.244 8.270 0.390 0.090 0.522 6 G N 0.604 109.460 108.800 0.094 0.000 2.531 6 G HA2 0.385 4.368 3.960 0.038 0.000 0.313 6 G HA3 0.385 4.380 3.960 0.057 0.000 0.313 6 G C -2.377 172.546 174.900 0.038 0.000 1.238 6 G CA -1.527 43.605 45.100 0.054 0.000 0.994 6 G HN -0.162 8.052 8.290 0.136 0.158 0.493 7 P HA 0.182 4.612 4.420 0.017 0.000 0.274 7 P C -1.692 175.619 177.300 0.017 0.000 1.264 7 P CA -0.995 62.116 63.100 0.018 0.000 0.795 7 P CB -0.916 30.792 31.700 0.013 0.000 1.064 8 P HA -0.054 4.330 4.420 0.008 0.040 0.335 8 P C -0.651 176.655 177.300 0.009 0.000 1.416 8 P CA -0.284 62.821 63.100 0.009 0.000 0.828 8 P CB 0.182 31.886 31.700 0.006 0.000 1.966 9 K N 0.000 120.404 120.400 0.006 0.000 2.780 9 K HA 0.000 4.333 4.320 0.005 -0.010 0.191 9 K CA 0.000 56.290 56.287 0.005 0.000 0.838 9 K CB 0.000 32.503 32.500 0.004 0.000 1.064 9 K HN 0.000 8.456 8.250 0.007 -0.202 0.543