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_H 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 0.000 175.353 175.328 0.041 0.000 0.993 0 H CA 0.000 56.086 56.048 0.063 0.000 1.023 0 H CB 0.000 29.732 29.762 -0.050 0.000 1.292 1 F N 0.593 120.622 119.950 0.133 0.000 2.134 1 F HA 0.450 4.977 4.527 0.000 0.000 0.269 1 F C 0.152 175.994 175.800 0.070 0.000 1.175 1 F CA -0.216 57.830 58.000 0.077 0.000 1.227 1 F CB 0.315 39.350 39.000 0.058 0.000 1.625 1 F HN 0.192 nan 8.300 nan 0.000 0.500 5 L N 7.444 128.515 121.223 -0.253 0.000 2.319 5 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 5 L C 1.519 178.010 176.870 -0.631 0.000 1.099 5 L CA -0.169 54.481 54.840 -0.317 0.000 0.828 5 L CB 0.993 42.967 42.059 -0.142 0.000 1.150 5 L HN 0.827 nan 8.230 nan 0.000 0.442 6 I N -0.973 119.303 120.570 -0.490 0.000 4.018 6 I HA 0.203 4.373 4.170 -0.000 0.000 0.337 6 I C 1.420 177.414 176.117 -0.204 0.000 1.327 6 I CA -0.317 60.712 61.300 -0.452 0.000 1.100 6 I CB -0.151 37.657 38.000 -0.320 0.000 1.025 6 I HN 0.638 nan 8.210 nan 0.000 0.396 7 R N 0.000 120.407 120.500 -0.154 0.000 2.786 7 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 7 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 7 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 7 R HN 0.000 nan 8.270 nan 0.000 0.535