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 3d9l_1_Y DATA FIRST_RESID 1 DATA SEQUENCE YXPTSPSYXP 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.907 175.900 0.011 0.000 1.272 1 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 1 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 4 T N -1.569 112.891 114.554 -0.156 0.000 3.054 4 T HA 0.266 4.616 4.350 -0.000 0.000 0.255 4 T C 0.770 175.397 174.700 -0.122 0.000 1.035 4 T CA 0.527 62.565 62.100 -0.103 0.000 0.941 4 T CB -0.105 68.719 68.868 -0.072 0.000 1.026 4 T HN 0.293 nan 8.240 nan 0.000 0.533 5 S N 3.125 118.700 115.700 -0.208 0.000 2.560 5 S HA 0.374 4.844 4.470 -0.000 0.000 0.284 5 S C -2.077 172.474 174.600 -0.081 0.000 1.327 5 S CA -1.116 56.986 58.200 -0.164 0.000 1.055 5 S CB -0.187 62.860 63.200 -0.254 0.000 0.868 5 S HN 0.328 nan 8.310 nan 0.000 0.506 6 P HA 0.175 nan 4.420 nan 0.000 0.266 6 P C -0.293 177.013 177.300 0.010 0.000 1.195 6 P CA -0.256 62.836 63.100 -0.013 0.000 0.768 6 P CB 0.384 32.083 31.700 -0.001 0.000 0.838 7 S N 1.463 117.157 115.700 -0.010 0.000 2.585 7 S HA 0.237 4.707 4.470 -0.000 0.000 0.273 7 S C 0.294 174.886 174.600 -0.014 0.000 1.339 7 S CA -0.413 57.759 58.200 -0.046 0.000 1.028 7 S CB -0.141 62.989 63.200 -0.117 0.000 0.906 7 S HN 0.450 nan 8.310 nan 0.000 0.528 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.135 63.100 0.058 0.000 0.800 10 P CB 0.000 31.728 31.700 0.046 0.000 0.726