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 1gxc_1_B DATA FIRST_RESID 0 DATA SEQUENCE HFDXYLIR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.242 175.328 -0.144 0.000 0.993 0 H CA 0.000 55.931 56.048 -0.195 0.000 1.023 0 H CB 0.000 29.581 29.762 -0.302 0.000 1.292 1 F N 0.036 120.073 119.950 0.145 0.000 2.539 1 F HA 0.338 4.865 4.527 -0.000 0.000 0.340 1 F C 0.408 176.258 175.800 0.082 0.000 1.185 1 F CA -0.445 57.606 58.000 0.085 0.000 1.333 1 F CB 0.134 39.173 39.000 0.064 0.000 1.152 1 F HN 0.254 nan 8.300 nan 0.000 0.602 5 L N 7.300 128.380 121.223 -0.239 0.000 2.313 5 L HA 0.360 4.700 4.340 -0.000 0.000 0.282 5 L C 1.428 177.933 176.870 -0.608 0.000 1.092 5 L CA -0.364 54.287 54.840 -0.315 0.000 0.831 5 L CB 0.851 42.835 42.059 -0.125 0.000 1.159 5 L HN 0.734 nan 8.230 nan 0.000 0.442 6 I N 0.256 120.531 120.570 -0.492 0.000 3.838 6 I HA 0.287 4.457 4.170 -0.000 0.000 0.320 6 I C 0.325 176.319 176.117 -0.206 0.000 1.429 6 I CA -0.008 61.032 61.300 -0.434 0.000 1.223 6 I CB -0.415 37.411 38.000 -0.289 0.000 1.147 6 I HN 0.720 nan 8.210 nan 0.000 0.410 7 R N 0.000 120.401 120.500 -0.165 0.000 2.786 7 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 7 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 7 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 7 R HN 0.000 nan 8.270 nan 0.000 0.535