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 1q2c_1_B DATA FIRST_RESID 308 DATA SEQUENCE KGLGKGGA 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 308 K C 0.000 176.600 176.600 -0.000 0.000 0.988 308 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 308 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 309 G N 1.743 110.543 108.800 -0.000 0.000 2.138 309 G HA2 0.245 4.205 3.960 -0.000 0.000 0.263 309 G HA3 0.245 4.205 3.960 -0.000 0.000 0.263 309 G C -0.822 174.078 174.900 -0.000 0.000 1.103 309 G CA 0.324 45.424 45.100 -0.000 0.000 1.014 309 G HN 0.057 8.347 8.290 -0.000 0.000 0.418 310 L N 2.639 123.862 121.223 -0.000 0.000 2.409 310 L HA 0.696 5.036 4.340 -0.000 0.000 0.272 310 L C 0.410 177.280 176.870 -0.000 0.000 0.980 310 L CA -0.552 54.288 54.840 -0.000 0.000 0.826 310 L CB 2.256 44.315 42.059 -0.000 0.000 1.268 310 L HN 0.503 8.733 8.230 -0.000 0.000 0.407 311 G N 3.010 111.810 108.800 -0.000 0.000 3.302 311 G HA2 0.526 4.486 3.960 -0.000 0.000 0.338 311 G HA3 0.526 4.486 3.960 -0.000 0.000 0.338 311 G C -0.186 174.714 174.900 -0.000 0.000 1.405 311 G CA -0.330 44.770 45.100 -0.000 0.000 1.090 311 G HN 0.606 8.896 8.290 -0.000 0.000 0.482 312 K N 0.722 121.122 120.400 -0.000 0.000 2.270 312 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 312 K C 1.588 178.188 176.600 -0.000 0.000 1.544 312 K CA 1.433 57.720 56.287 -0.000 0.000 0.722 312 K CB -1.401 31.099 32.500 -0.000 0.000 0.685 312 K HN 2.112 10.362 8.250 -0.000 0.000 0.933 313 G N -0.308 108.492 108.800 -0.000 0.000 2.583 313 G HA2 0.115 4.075 3.960 -0.000 0.000 0.292 313 G HA3 0.115 4.075 3.960 -0.000 0.000 0.292 313 G C 1.130 176.030 174.900 -0.000 0.000 1.203 313 G CA 1.750 46.850 45.100 -0.000 0.000 0.987 313 G HN 2.320 10.610 8.290 -0.000 0.000 0.554 314 G N -0.205 108.595 108.800 -0.000 0.000 2.366 314 G HA2 0.345 4.305 3.960 -0.000 0.000 0.299 314 G HA3 0.345 4.305 3.960 -0.000 0.000 0.299 314 G C 1.484 176.384 174.900 -0.000 0.000 1.020 314 G CA 1.244 46.344 45.100 -0.000 0.000 1.026 314 G HN 2.956 11.246 8.290 -0.000 0.000 0.512 315 A N 0.000 122.820 122.820 -0.000 0.000 2.254 315 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 315 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 315 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 315 A HN 0.000 8.150 8.150 -0.000 0.000 0.486