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 1q2d_1_B DATA FIRST_RESID 320 DATA SEQUENCE KKPLDG 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 320 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 320 K C 0.000 176.600 176.600 -0.000 0.000 0.988 320 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 320 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 321 K N 0.987 121.387 120.400 -0.000 0.000 2.063 321 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 321 K C -1.307 175.293 176.600 -0.000 0.000 1.048 321 K CA 1.040 57.327 56.287 -0.000 0.000 0.928 321 K CB -1.539 30.961 32.500 -0.000 0.000 0.713 321 K HN 0.056 8.306 8.250 -0.000 0.000 0.442 322 P HA -0.194 4.226 4.420 -0.000 0.000 0.018 322 P C -1.070 176.230 177.300 -0.000 0.000 0.546 322 P CA 1.042 64.142 63.100 -0.000 0.000 1.029 322 P CB -0.860 30.840 31.700 -0.000 0.000 1.889 323 L N 2.098 123.321 121.223 -0.000 0.000 2.302 323 L HA 0.123 4.463 4.340 -0.000 0.000 0.285 323 L C 0.792 177.662 176.870 -0.000 0.000 1.090 323 L CA -0.254 54.586 54.840 -0.000 0.000 0.866 323 L CB 0.311 42.370 42.059 -0.000 0.000 1.244 323 L HN 0.165 8.395 8.230 -0.000 0.000 0.435 324 D N 0.534 120.934 120.400 -0.000 0.000 3.077 324 D HA -0.170 4.470 4.640 -0.000 0.000 0.217 324 D C 1.024 177.324 176.300 -0.000 0.000 1.162 324 D CA 1.120 55.120 54.000 -0.000 0.000 0.943 324 D CB -1.394 39.406 40.800 -0.000 0.000 1.122 324 D HN 0.743 9.113 8.370 -0.000 0.000 0.413 325 G N 0.000 108.800 108.800 -0.000 0.000 5.446 325 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 325 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 325 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 325 G HN 0.000 8.290 8.290 -0.000 0.000 0.925