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 3nhc_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYMLGS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.990 174.900 0.150 0.000 0.946 1 G CA 0.000 45.129 45.100 0.049 0.000 0.502 2 Y N -1.799 118.501 120.300 -0.000 0.000 2.581 2 Y HA 0.859 5.409 4.550 -0.000 0.000 0.337 2 Y C -0.830 175.070 175.900 -0.000 0.000 1.108 2 Y CA -1.833 56.267 58.100 -0.000 0.000 1.033 2 Y CB 1.688 40.148 38.460 -0.000 0.000 1.318 2 Y HN 0.610 nan 8.280 nan 0.000 0.459 3 M N 4.884 124.571 119.600 0.144 0.000 2.322 3 M HA 0.721 5.208 4.480 0.012 0.000 0.286 3 M C -1.550 174.814 176.300 0.107 0.000 1.111 3 M CA -0.652 54.696 55.300 0.080 0.000 0.941 3 M CB 3.028 35.640 32.600 0.020 0.000 1.671 3 M HN 0.831 nan 8.290 nan 0.000 0.470 4 L N -0.280 121.003 121.223 0.101 0.000 2.568 4 L HA 1.176 5.523 4.340 0.012 0.000 0.257 4 L C -0.855 176.045 176.870 0.051 0.000 1.024 4 L CA -0.822 54.062 54.840 0.073 0.000 0.854 4 L CB 2.393 44.499 42.059 0.079 0.000 1.460 4 L HN 0.753 nan 8.230 nan 0.000 0.409 5 G N -0.406 108.415 108.800 0.035 0.000 2.703 5 G HA2 0.587 4.553 3.960 0.012 0.000 0.294 5 G HA3 0.587 4.553 3.960 0.012 0.000 0.294 5 G C -1.918 172.993 174.900 0.019 0.000 1.451 5 G CA 0.107 45.222 45.100 0.026 0.000 0.869 5 G HN 0.886 nan 8.290 nan 0.000 0.516 6 S N 0.000 115.709 115.700 0.015 0.000 2.498 6 S HA 0.000 4.477 4.470 0.012 0.000 0.327 6 S CA 0.000 58.207 58.200 0.011 0.000 1.107 6 S CB 0.000 63.206 63.200 0.010 0.000 0.593 6 S HN 0.000 nan 8.310 nan 0.000 0.517