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 1gyb_1_E DATA FIRST_RESID 42 DATA SEQUENCE GFSFG 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 42 G C 0.000 174.754 174.900 -0.243 0.000 0.946 42 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 43 F N 1.951 121.816 119.950 -0.142 0.000 2.991 43 F HA 0.455 4.982 4.527 0.001 0.000 0.355 43 F C 0.152 175.709 175.800 -0.405 0.000 1.262 43 F CA -0.886 56.963 58.000 -0.252 0.000 1.127 43 F CB 2.183 41.089 39.000 -0.155 0.000 1.447 43 F HN 0.340 nan 8.300 nan 0.000 0.584 44 S N 2.047 117.516 115.700 -0.386 0.000 2.632 44 S HA 0.884 5.355 4.470 0.002 0.000 0.289 44 S C -1.277 172.836 174.600 -0.812 0.000 1.115 44 S CA -0.706 57.212 58.200 -0.470 0.000 0.889 44 S CB 2.704 65.817 63.200 -0.145 0.000 1.116 44 S HN 0.315 nan 8.310 nan 0.000 0.486 45 F N -0.623 119.349 119.950 0.037 0.000 2.603 45 F HA 0.857 5.385 4.527 0.001 0.000 0.317 45 F C 0.748 176.557 175.800 0.016 0.000 1.066 45 F CA -0.620 57.392 58.000 0.019 0.000 0.941 45 F CB 1.963 40.967 39.000 0.007 0.000 1.291 45 F HN 1.015 nan 8.300 nan 0.000 0.472 46 G N 0.000 108.916 108.800 0.193 0.000 0.000 46 G HA2 0.000 3.961 3.960 0.002 0.000 0.000 46 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 46 G CA 0.000 45.166 45.100 0.110 0.000 0.000 46 G HN 0.000 nan 8.290 nan 0.000 0.000