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 2ast_1_D DATA FIRST_RESID 4181 DATA SEQUENCE AGSVEQXPKK 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 4181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4181 A C 0.000 177.584 177.584 -0.000 0.000 1.274 4181 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4181 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4182 G N 0.177 108.977 108.800 -0.000 0.000 2.588 4182 G HA2 0.588 4.548 3.960 -0.000 0.000 0.281 4182 G HA3 0.588 4.548 3.960 -0.000 0.000 0.281 4182 G C 0.315 175.215 174.900 -0.000 0.000 1.236 4182 G CA 0.241 45.341 45.100 -0.000 0.000 0.969 4182 G HN 1.804 10.094 8.290 -0.000 0.000 0.504 4183 S N -2.289 113.411 115.700 -0.000 0.000 3.396 4183 S HA -0.194 4.276 4.470 -0.000 0.000 0.762 4183 S C -0.039 174.561 174.600 -0.000 0.000 0.923 4183 S CA 0.141 58.341 58.200 -0.000 0.000 1.297 4183 S CB -0.943 62.257 63.200 -0.000 0.000 1.259 4183 S HN 1.350 9.660 8.310 -0.000 0.000 0.527 4184 V N 4.029 123.943 119.914 -0.000 0.000 2.555 4184 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 4184 V C 0.620 176.714 176.094 -0.000 0.000 1.044 4184 V CA 0.078 62.378 62.300 -0.000 0.000 1.026 4184 V CB 1.173 32.996 31.823 -0.000 0.000 0.981 4184 V HN 0.756 8.946 8.190 -0.000 0.000 0.480 4185 E N 7.054 127.254 120.200 -0.000 0.000 1.993 4185 E HA 0.396 4.746 4.350 -0.000 0.000 0.271 4185 E C -0.312 176.288 176.600 -0.000 0.000 1.008 4185 E CA -0.209 56.191 56.400 -0.000 0.000 0.814 4185 E CB 0.654 30.354 29.700 -0.000 0.000 1.098 4185 E HN 0.831 9.191 8.360 -0.000 0.000 0.407 4189 K N 1.528 121.928 120.400 -0.000 0.000 2.355 4189 K HA 0.256 4.576 4.320 -0.000 0.000 0.270 4189 K C 0.692 177.292 176.600 -0.000 0.000 1.003 4189 K CA -0.613 55.673 56.287 -0.000 0.000 0.957 4189 K CB 0.708 33.208 32.500 -0.000 0.000 0.939 4189 K HN 0.253 8.503 8.250 -0.000 0.000 0.482 4190 K N 0.000 120.400 120.400 -0.000 0.000 2.780 4190 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4190 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 4190 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4190 K HN 0.000 8.250 8.250 -0.000 0.000 0.543