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 3dmw_1_B DATA FIRST_RESID 4 DATA SEQUENCE GPXGPRGNRG ERGSEGSXGH XGXXGPXGPX GAXGPCC 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 8 P HA 0.445 nan 4.420 nan 0.000 0.274 8 P C -0.329 176.971 177.300 -0.000 0.000 1.231 8 P CA -0.602 62.498 63.100 -0.000 0.000 0.790 8 P CB 1.255 32.955 31.700 -0.000 0.000 0.951 9 R N 0.370 120.870 120.500 -0.000 0.000 2.537 9 R HA 0.337 4.677 4.340 0.000 0.000 0.280 9 R C 0.708 177.007 176.300 -0.001 0.000 1.058 9 R CA -0.054 56.046 56.100 -0.001 0.000 1.057 9 R CB 0.146 30.445 30.300 -0.001 0.000 0.973 9 R HN 0.742 nan 8.270 nan 0.000 0.438 10 G N 3.051 111.851 108.800 -0.001 0.000 2.664 10 G HA2 -0.069 3.891 3.960 0.000 0.000 0.242 10 G HA3 -0.069 3.891 3.960 0.000 0.000 0.242 10 G C -0.327 174.573 174.900 -0.001 0.000 1.225 10 G CA -0.622 44.478 45.100 -0.001 0.000 0.849 10 G HN 0.711 nan 8.290 nan 0.000 0.581 11 N N -0.301 118.398 118.700 -0.001 0.000 2.444 11 N HA 0.065 4.806 4.740 0.000 0.000 0.255 11 N C 0.621 176.131 175.510 -0.001 0.000 1.255 11 N CA -0.175 52.874 53.050 -0.001 0.000 0.933 11 N CB 0.770 39.256 38.487 -0.001 0.000 1.143 11 N HN 0.539 nan 8.380 nan 0.000 0.453 12 R N 0.109 120.608 120.500 -0.001 0.000 2.590 12 R HA 0.159 4.499 4.340 0.000 0.000 0.274 12 R C 0.576 176.875 176.300 -0.001 0.000 1.061 12 R CA -0.325 55.775 56.100 -0.001 0.000 1.081 12 R CB 0.133 30.433 30.300 -0.001 0.000 0.984 12 R HN 0.617 nan 8.270 nan 0.000 0.448 13 G N 2.629 111.428 108.800 -0.001 0.000 2.614 13 G HA2 -0.026 3.934 3.960 0.000 0.000 0.239 13 G HA3 -0.026 3.934 3.960 0.000 0.000 0.239 13 G C -0.536 174.363 174.900 -0.002 0.000 1.240 13 G CA -0.444 44.655 45.100 -0.001 0.000 0.842 13 G HN 0.636 nan 8.290 nan 0.000 0.584 14 E N -0.494 119.705 120.200 -0.002 0.000 2.408 14 E HA 0.182 4.532 4.350 0.000 0.000 0.259 14 E C 0.915 177.514 176.600 -0.002 0.000 1.110 14 E CA -0.167 56.232 56.400 -0.002 0.000 0.929 14 E CB 0.481 30.180 29.700 -0.002 0.000 0.971 14 E HN 0.424 nan 8.360 nan 0.000 0.438 15 R N 0.577 121.076 120.500 -0.002 0.000 2.543 15 R HA 0.279 4.619 4.340 0.000 0.000 0.277 15 R C 0.187 176.485 176.300 -0.003 0.000 1.074 15 R CA 0.065 56.164 56.100 -0.003 0.000 1.076 15 R CB 0.387 30.686 30.300 -0.003 0.000 0.993 15 R HN 0.620 nan 8.270 nan 0.000 0.459 16 G N 1.628 110.426 108.800 -0.004 0.000 2.527 16 G HA2 0.063 4.024 3.960 0.000 0.000 0.248 16 G HA3 0.063 4.024 3.960 0.000 0.000 0.248 16 G C -0.187 174.710 174.900 -0.005 0.000 1.231 16 G CA -0.428 44.670 45.100 -0.004 0.000 0.838 16 G HN 0.722 nan 8.290 nan 0.000 0.570 17 S N 0.479 116.176 115.700 -0.005 0.000 2.593 17 S HA 0.180 4.650 4.470 0.000 0.000 0.269 17 S C 0.325 174.920 174.600 -0.007 0.000 1.334 17 S CA -0.534 57.663 58.200 -0.005 0.000 1.015 17 S CB 1.294 64.491 63.200 -0.005 0.000 0.912 17 S HN 0.724 nan 8.310 nan 0.000 0.541 18 E N 0.846 121.041 120.200 -0.007 0.000 2.417 18 E HA 0.282 4.632 4.350 0.000 0.000 0.261 18 E C 0.836 177.429 176.600 -0.012 0.000 1.000 18 E CA -0.221 56.173 56.400 -0.009 0.000 0.919 18 E CB 0.013 29.708 29.700 -0.009 0.000 0.955 18 E HN 0.811 nan 8.360 nan 0.000 0.455 19 G N 3.182 111.973 108.800 -0.015 0.000 2.630 19 G HA2 0.031 3.991 3.960 0.000 0.000 0.236 19 G HA3 0.031 3.991 3.960 0.000 0.000 0.236 19 G C 0.113 175.000 174.900 -0.023 0.000 1.248 19 G CA -0.008 45.081 45.100 -0.020 0.000 0.844 19 G HN 0.631 nan 8.290 nan 0.000 0.588 38 P HA 0.563 nan 4.420 nan 0.000 0.278 38 P C -0.663 176.637 177.300 -0.000 0.000 1.266 38 P CA -0.570 62.529 63.100 0.000 0.000 0.807 38 P CB 1.119 32.819 31.700 0.000 0.000 1.094 39 C N 1.836 121.136 119.300 0.000 0.000 2.168 39 C HA 0.349 4.809 4.460 0.000 0.000 0.333 39 C C 1.018 176.008 174.990 -0.000 0.000 1.106 39 C CA -0.751 58.267 59.018 0.000 0.000 1.574 39 C CB -2.244 25.496 27.740 0.000 0.000 2.055 39 C HN 0.665 nan 8.230 nan 0.000 0.473 40 C N 0.000 119.300 119.300 -0.000 0.000 2.653 40 C HA 0.000 4.460 4.460 0.000 0.000 0.325 40 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 40 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 40 C HN 0.000 nan 8.230 nan 0.000 0.568