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 1g6r_1_P DATA FIRST_RESID 1 DATA SEQUENCE SIYRYYGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.641 174.600 0.068 0.000 1.055 1 S CA 0.000 58.230 58.200 0.049 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 I N 2.395 123.022 120.570 0.095 0.000 2.934 2 I HA 0.550 4.720 4.170 -0.000 0.000 0.315 2 I C 0.446 176.656 176.117 0.156 0.000 0.997 2 I CA -0.397 60.988 61.300 0.142 0.000 1.184 2 I CB 0.703 38.823 38.000 0.200 0.000 1.400 2 I HN 0.825 nan 8.210 nan 0.000 0.549 3 Y N 3.868 124.134 120.300 -0.057 0.000 2.527 3 Y HA 0.099 4.649 4.550 0.000 0.000 0.461 3 Y C 0.515 176.334 175.900 -0.135 0.000 1.330 3 Y CA 0.087 58.060 58.100 -0.212 0.000 2.062 3 Y CB 0.226 38.364 38.460 -0.536 0.000 1.757 3 Y HN 0.559 nan 8.280 nan 0.000 0.696 4 R N 1.166 121.150 120.500 -0.859 0.000 2.593 4 R HA 0.187 4.527 4.340 -0.000 0.000 0.258 4 R C -1.551 174.408 176.300 -0.569 0.000 1.410 4 R CA -0.463 55.347 56.100 -0.482 0.000 1.537 4 R CB -0.728 29.375 30.300 -0.329 0.000 1.362 4 R HN 0.587 nan 8.270 nan 0.000 0.734 5 Y N 0.088 120.177 120.300 -0.351 0.000 3.267 5 Y HA -0.275 4.275 4.550 -0.000 0.000 0.355 5 Y C 0.064 175.960 175.900 -0.007 0.000 1.246 5 Y CA 0.988 59.049 58.100 -0.065 0.000 1.540 5 Y CB -0.124 38.380 38.460 0.073 0.000 1.175 5 Y HN 0.294 nan 8.280 nan 0.000 0.636 6 Y N 1.374 121.735 120.300 0.103 0.000 2.468 6 Y HA 0.646 5.196 4.550 -0.000 0.000 0.342 6 Y C 0.545 176.497 175.900 0.086 0.000 1.021 6 Y CA -1.442 56.691 58.100 0.054 0.000 1.079 6 Y CB 1.297 39.780 38.460 0.038 0.000 1.226 6 Y HN 0.846 nan 8.280 nan 0.000 0.460 7 G N 4.389 112.777 108.800 -0.688 0.000 2.670 7 G HA2 0.142 4.102 3.960 -0.000 0.000 0.233 7 G HA3 0.142 4.102 3.960 -0.000 0.000 0.233 7 G C -0.335 174.327 174.900 -0.397 0.000 1.251 7 G CA -0.337 44.449 45.100 -0.524 0.000 0.849 7 G HN 0.813 nan 8.290 nan 0.000 0.588 8 L N 0.000 121.108 121.223 -0.192 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 8 L CB 0.000 42.031 42.059 -0.048 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502