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_A 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 2 Y N -2.107 118.193 120.300 -0.000 0.000 2.615 2 Y HA 0.846 5.396 4.550 -0.000 0.000 0.341 2 Y C -0.889 175.011 175.900 -0.000 0.000 1.089 2 Y CA -1.690 56.410 58.100 -0.000 0.000 1.049 2 Y CB 1.861 40.321 38.460 -0.000 0.000 1.296 2 Y HN 0.574 nan 8.280 nan 0.000 0.470 3 V N 2.573 122.613 119.914 0.210 0.000 2.733 3 V HA 0.445 4.570 4.120 0.009 0.000 0.306 3 V C -1.329 174.844 176.094 0.132 0.000 1.084 3 V CA -0.650 61.726 62.300 0.128 0.000 0.905 3 V CB 1.699 33.554 31.823 0.052 0.000 1.010 3 V HN 0.616 nan 8.190 nan 0.000 0.424 4 L N 3.189 124.484 121.223 0.119 0.000 2.305 4 L HA 0.648 4.994 4.340 0.009 0.000 0.284 4 L C 1.372 178.272 176.870 0.050 0.000 1.013 4 L CA 0.493 55.378 54.840 0.075 0.000 0.819 4 L CB 1.486 43.589 42.059 0.074 0.000 1.227 4 L HN 0.735 nan 8.230 nan 0.000 0.417 5 G N 1.224 110.045 108.800 0.034 0.000 2.408 5 G HA2 -0.032 3.933 3.960 0.009 0.000 0.217 5 G HA3 -0.032 3.933 3.960 0.009 0.000 0.217 5 G C 0.654 175.567 174.900 0.021 0.000 1.150 5 G CA 0.518 45.632 45.100 0.024 0.000 0.776 5 G HN 0.519 nan 8.290 nan 0.000 0.542 6 S N 0.000 115.712 115.700 0.020 0.000 2.498 6 S HA 0.000 4.475 4.470 0.009 0.000 0.327 6 S CA 0.000 58.210 58.200 0.016 0.000 1.107 6 S CB 0.000 63.207 63.200 0.011 0.000 0.593 6 S HN 0.000 nan 8.310 nan 0.000 0.517