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 2ve6_1_L DATA FIRST_RESID 1 DATA SEQUENCE FAPGNYXAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 2 A N 5.941 128.605 122.820 -0.260 0.000 2.351 2 A HA 0.771 5.091 4.320 -0.000 0.000 0.257 2 A C -2.281 175.210 177.584 -0.155 0.000 1.087 2 A CA -0.951 50.994 52.037 -0.153 0.000 0.798 2 A CB -0.147 18.762 19.000 -0.153 0.000 1.033 2 A HN 0.444 nan 8.150 nan 0.000 0.488 3 P HA 0.432 nan 4.420 nan 0.000 0.281 3 P C -0.220 177.069 177.300 -0.019 0.000 1.249 3 P CA -0.087 63.018 63.100 0.009 0.000 0.810 3 P CB 1.245 32.965 31.700 0.034 0.000 1.008 4 G N 1.600 110.406 108.800 0.010 0.000 2.415 4 G HA2 0.223 4.183 3.960 -0.000 0.000 0.317 4 G HA3 0.223 4.183 3.960 -0.000 0.000 0.317 4 G C -0.193 174.751 174.900 0.073 0.000 1.152 4 G CA -0.686 44.428 45.100 0.025 0.000 0.956 4 G HN 0.494 nan 8.290 nan 0.000 0.458 5 N N 0.877 119.622 118.700 0.074 0.000 2.479 5 N HA 0.243 4.983 4.740 -0.000 0.000 0.257 5 N C -1.108 174.515 175.510 0.188 0.000 1.232 5 N CA 0.321 53.431 53.050 0.100 0.000 0.920 5 N CB 1.054 39.574 38.487 0.056 0.000 1.105 5 N HN 0.523 nan 8.380 nan 0.000 0.444 9 L N 0.000 121.215 121.223 -0.013 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 9 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502