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 2f6a_1_J DATA FIRST_RESID 1 DATA SEQUENCE GPXGPXGPXG PXGPRGRTGP XGPXGPXG 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 14 P HA 0.222 4.642 4.420 -0.000 0.000 0.266 14 P C 0.075 177.375 177.300 -0.000 0.000 1.193 14 P CA -0.040 63.060 63.100 -0.000 0.000 0.770 14 P CB 0.401 32.101 31.700 -0.000 0.000 0.836 15 R N 0.852 121.352 120.500 -0.000 0.000 2.694 15 R HA 0.391 4.731 4.340 -0.000 0.000 0.268 15 R C 0.880 177.180 176.300 -0.000 0.000 1.061 15 R CA -0.359 55.741 56.100 -0.000 0.000 1.133 15 R CB -0.198 30.102 30.300 -0.000 0.000 1.020 15 R HN 0.617 8.887 8.270 -0.000 0.000 0.475 16 G N 1.472 110.272 108.800 -0.000 0.000 2.491 16 G HA2 0.099 4.059 3.960 -0.000 0.000 0.238 16 G HA3 0.099 4.059 3.960 -0.000 0.000 0.238 16 G C -0.067 174.833 174.900 -0.000 0.000 1.277 16 G CA -0.408 44.693 45.100 -0.000 0.000 0.851 16 G HN 0.404 8.694 8.290 -0.000 0.000 0.573 17 R N -0.057 120.443 120.500 -0.000 0.000 2.637 17 R HA 0.371 4.711 4.340 -0.000 0.000 0.269 17 R C 1.247 177.547 176.300 -0.000 0.000 1.089 17 R CA 0.096 56.196 56.100 -0.000 0.000 1.177 17 R CB 0.169 30.470 30.300 -0.000 0.000 1.091 17 R HN 0.667 8.937 8.270 -0.000 0.000 0.540 18 T N -0.271 114.283 114.554 -0.000 0.000 2.946 18 T HA 0.239 4.589 4.350 -0.000 0.000 0.311 18 T C 0.843 175.543 174.700 -0.000 0.000 1.063 18 T CA -0.212 61.888 62.100 -0.000 0.000 1.139 18 T CB 0.605 69.473 68.868 -0.000 0.000 0.994 18 T HN 0.615 8.855 8.240 -0.000 0.000 0.547 19 G N 2.780 111.580 108.800 -0.000 0.000 2.683 19 G HA2 0.506 4.466 3.960 -0.000 0.000 0.260 19 G HA3 0.506 4.466 3.960 -0.000 0.000 0.260 19 G C -1.734 173.166 174.900 -0.000 0.000 1.238 19 G CA -1.229 43.871 45.100 -0.000 0.000 0.934 19 G HN 0.785 9.075 8.290 -0.000 0.000 0.534 28 G N 0.000 108.800 108.800 -0.000 0.000 5.446 28 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 28 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 28 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 28 G HN 0.000 8.290 8.290 -0.000 0.000 0.925