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 2dvr_1_Q DATA FIRST_RESID 6 DATA SEQUENCE GGKGLGXGGA 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 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G N 0.641 109.441 108.800 -0.000 0.000 3.019 7 G HA2 0.518 4.478 3.960 -0.000 0.000 0.152 7 G HA3 0.518 4.478 3.960 -0.000 0.000 0.152 7 G C -0.182 174.718 174.900 -0.000 0.000 1.320 7 G CA -0.601 44.499 45.100 -0.000 0.000 1.013 7 G HN 0.238 8.528 8.290 -0.000 0.000 0.593 8 K N 1.843 122.243 120.400 -0.000 0.000 2.095 8 K HA 0.203 4.523 4.320 -0.000 0.000 0.258 8 K C 1.445 178.045 176.600 -0.000 0.000 1.120 8 K CA 0.479 56.766 56.287 -0.000 0.000 1.026 8 K CB -0.184 32.316 32.500 -0.000 0.000 1.256 8 K HN 0.721 8.971 8.250 -0.000 0.000 0.360 9 G N 2.324 111.124 108.800 -0.000 0.000 2.787 9 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.374 9 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.374 9 G C 0.695 175.595 174.900 -0.000 0.000 1.003 9 G CA 1.293 46.393 45.100 -0.000 0.000 0.833 9 G HN 0.529 8.819 8.290 -0.000 0.000 0.824 10 L N -1.389 119.834 121.223 -0.000 0.000 2.304 10 L HA 0.546 4.886 4.340 -0.000 0.000 0.247 10 L C 1.246 178.116 176.870 -0.000 0.000 1.110 10 L CA 2.401 57.241 54.840 -0.000 0.000 1.249 10 L CB -0.055 42.004 42.059 -0.000 0.000 2.495 10 L HN 2.512 10.742 8.230 -0.000 0.000 0.543 14 G N -0.804 107.996 108.800 -0.000 0.000 2.511 14 G HA2 1.168 5.128 3.960 -0.000 0.000 0.318 14 G HA3 1.168 5.128 3.960 -0.000 0.000 0.318 14 G C -0.202 174.698 174.900 -0.000 0.000 1.210 14 G CA 0.114 45.214 45.100 -0.000 0.000 0.969 14 G HN 2.050 10.340 8.290 -0.000 0.000 0.484 15 A N 0.000 122.820 122.820 -0.000 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.486