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 2bc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXcSDPRXAW Rc 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 3.938 3.960 -0.037 0.000 0.244 1 G C 0.000 174.867 174.900 -0.055 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 4 S N 0.767 116.437 115.700 -0.049 0.000 2.458 4 S HA -0.006 4.446 4.470 -0.031 0.000 0.223 4 S C -0.132 174.438 174.600 -0.050 0.000 1.019 4 S CA 1.740 59.915 58.200 -0.041 0.000 0.937 4 S CB 0.799 63.978 63.200 -0.036 0.000 0.788 4 S HN -0.053 8.089 8.310 -0.055 0.135 0.511 5 D N 2.770 123.125 120.400 -0.075 0.000 2.264 5 D HA 0.375 4.975 4.640 -0.067 0.000 0.250 5 D C -1.387 174.850 176.300 -0.105 0.000 1.113 5 D CA -2.532 51.414 54.000 -0.090 0.000 0.871 5 D CB 2.003 42.731 40.800 -0.120 0.000 1.167 5 D HN -0.753 7.566 8.370 -0.085 0.000 0.447 6 P HA -0.196 4.212 4.420 -0.019 0.000 0.216 6 P C -0.290 176.963 177.300 -0.079 0.000 1.150 6 P CA 1.517 64.592 63.100 -0.041 0.000 0.843 6 P CB 0.281 31.977 31.700 -0.006 0.000 0.787 10 W N -0.293 121.007 121.300 -0.000 0.000 2.421 10 W HA -0.241 4.419 4.660 -0.000 0.000 0.270 10 W C -0.077 176.442 176.519 -0.000 0.000 1.233 10 W CA 0.341 57.686 57.345 -0.000 0.000 1.226 10 W CB -0.592 28.868 29.460 -0.000 0.000 1.121 10 W HN -0.424 7.683 8.180 -0.123 0.000 0.579 11 R N 0.865 121.439 120.500 0.123 0.000 3.179 11 R HA 0.175 4.667 4.340 0.254 0.000 0.317 11 R C -1.065 175.258 176.300 0.038 0.000 1.331 11 R CA -0.331 55.849 56.100 0.133 0.000 1.184 11 R CB -0.486 29.834 30.300 0.032 0.000 1.408 11 R HN -0.444 7.651 8.270 -0.215 0.046 0.598 12 c N 0.000 118.630 118.600 0.050 0.000 2.653 12 c HA 0.000 4.581 4.570 0.018 0.000 0.325 12 c CA 0.000 56.343 56.329 0.023 0.000 1.963 12 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 12 c HN 0.000 8.193 8.230 0.092 0.092 0.568