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 2wp2_1_Q DATA FIRST_RESID 2 DATA SEQUENCE GRGXGGXGLG KG 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 R N -0.193 120.307 120.500 -0.000 0.000 4.019 3 R HA 0.515 4.855 4.340 -0.000 0.000 0.140 3 R C 1.279 177.579 176.300 -0.000 0.000 1.486 3 R CA 0.926 57.026 56.100 -0.000 0.000 1.119 3 R CB -0.083 30.217 30.300 -0.000 0.000 1.357 3 R HN 0.917 9.187 8.270 -0.000 0.000 0.449 10 L N 0.864 122.087 121.223 -0.000 0.000 3.122 10 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 10 L C 1.292 178.162 176.870 -0.000 0.000 1.222 10 L CA 0.211 55.051 54.840 -0.000 0.000 1.028 10 L CB 0.421 42.480 42.059 -0.000 0.000 1.386 10 L HN 0.475 8.705 8.230 -0.000 0.000 0.578 11 G N 0.549 109.349 108.800 -0.000 0.000 2.512 11 G HA2 0.171 4.131 3.960 -0.000 0.000 0.210 11 G HA3 0.171 4.131 3.960 -0.000 0.000 0.210 11 G C -0.063 174.837 174.900 -0.000 0.000 1.295 11 G CA 0.051 45.151 45.100 -0.000 0.000 0.934 11 G HN 0.579 8.869 8.290 -0.000 0.000 0.554 12 K N -2.923 117.477 120.400 -0.000 0.000 2.197 12 K HA 0.618 4.938 4.320 -0.000 0.000 0.842 12 K C 1.315 177.915 176.600 -0.000 0.000 2.124 12 K CA 1.547 57.834 56.287 -0.000 0.000 1.411 12 K CB -1.575 30.925 32.500 -0.000 0.000 2.664 12 K HN 3.304 11.554 8.250 -0.000 0.000 0.205 13 G N 0.000 108.800 108.800 -0.000 0.000 5.446 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 13 G HN 0.000 8.290 8.290 -0.000 0.000 0.925