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 1nlt_1_B DATA FIRST_RESID 1 DATA SEQUENCE GWLYEIS 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 175.070 174.900 0.284 0.000 0.946 1 G CA 0.000 45.207 45.100 0.178 0.000 0.502 2 W N 1.273 122.587 121.300 0.023 0.000 3.118 2 W HA 0.835 5.495 4.660 0.000 0.000 0.328 2 W C -2.159 174.382 176.519 0.038 0.000 1.239 2 W CA -1.478 55.888 57.345 0.035 0.000 1.176 2 W CB 0.833 30.324 29.460 0.053 0.000 1.433 2 W HN 0.565 nan 8.180 nan 0.000 0.562 3 L N 1.469 122.765 121.223 0.121 0.000 2.341 3 L HA 0.760 5.099 4.340 -0.000 0.000 0.254 3 L C -0.999 175.951 176.870 0.133 0.000 1.040 3 L CA -1.142 53.628 54.840 -0.118 0.000 0.837 3 L CB 1.797 43.783 42.059 -0.121 0.000 1.425 3 L HN 0.486 nan 8.230 nan 0.000 0.414 4 Y N -2.747 117.516 120.300 -0.061 0.000 2.592 4 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 4 Y C -1.233 174.656 175.900 -0.019 0.000 1.136 4 Y CA -1.236 56.875 58.100 0.018 0.000 1.042 4 Y CB 0.967 39.471 38.460 0.074 0.000 1.325 4 Y HN 0.518 nan 8.280 nan 0.000 0.457 5 E N 2.947 123.261 120.200 0.190 0.000 2.331 5 E HA 0.314 4.664 4.350 -0.000 0.000 0.272 5 E C -0.612 176.083 176.600 0.159 0.000 1.036 5 E CA -0.765 55.687 56.400 0.087 0.000 0.864 5 E CB 1.283 31.029 29.700 0.076 0.000 1.035 5 E HN 0.421 nan 8.360 nan 0.000 0.408 6 I N 2.654 123.255 120.570 0.052 0.000 2.371 6 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 6 I C 0.754 176.912 176.117 0.068 0.000 1.028 6 I CA 0.717 62.066 61.300 0.082 0.000 1.345 6 I CB 0.336 38.343 38.000 0.011 0.000 1.407 6 I HN 0.660 nan 8.210 nan 0.000 0.501 7 S N 0.000 115.748 115.700 0.081 0.000 2.498 7 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 7 S CA 0.000 58.231 58.200 0.052 0.000 1.107 7 S CB 0.000 63.220 63.200 0.033 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517