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 3nhd_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYVLGS 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 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.865 174.900 -0.059 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 2 Y N -0.577 119.723 120.300 -0.000 0.000 2.607 2 Y HA 0.547 5.097 4.550 -0.000 0.000 0.348 2 Y C -0.111 175.789 175.900 -0.000 0.000 1.261 2 Y CA -0.819 57.282 58.100 -0.000 0.000 1.480 2 Y CB 0.684 39.144 38.460 -0.000 0.000 1.358 2 Y HN 0.323 nan 8.280 nan 0.000 0.630 3 V N 4.750 124.791 119.914 0.211 0.000 2.482 3 V HA 0.351 4.484 4.120 0.021 0.000 0.295 3 V C -0.452 175.742 176.094 0.167 0.000 1.026 3 V CA -0.956 61.414 62.300 0.118 0.000 0.856 3 V CB 1.189 33.041 31.823 0.048 0.000 1.001 3 V HN 0.739 nan 8.190 nan 0.000 0.424 4 L N 4.095 125.421 121.223 0.171 0.000 2.317 4 L HA 0.944 5.297 4.340 0.021 0.000 0.281 4 L C 0.561 177.470 176.870 0.066 0.000 1.024 4 L CA -0.386 54.522 54.840 0.114 0.000 0.810 4 L CB 1.894 44.029 42.059 0.126 0.000 1.240 4 L HN 0.751 nan 8.230 nan 0.000 0.427 5 G N 0.678 109.505 108.800 0.045 0.000 2.687 5 G HA2 0.595 4.568 3.960 0.021 0.000 0.301 5 G HA3 0.595 4.568 3.960 0.021 0.000 0.301 5 G C -1.360 173.554 174.900 0.022 0.000 1.416 5 G CA -0.209 44.909 45.100 0.030 0.000 1.005 5 G HN 0.488 nan 8.290 nan 0.000 0.509 6 S N 0.000 115.711 115.700 0.019 0.000 2.498 6 S HA 0.000 4.483 4.470 0.021 0.000 0.327 6 S CA 0.000 58.208 58.200 0.014 0.000 1.107 6 S CB 0.000 63.208 63.200 0.014 0.000 0.593 6 S HN 0.000 nan 8.310 nan 0.000 0.517