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 2foo_1_B DATA FIRST_RESID 358 DATA SEQUENCE EPGGSR 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 358 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 358 E C 0.000 176.600 176.600 -0.000 0.000 1.382 358 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 358 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 359 P HA 0.631 5.051 4.420 -0.000 0.000 0.271 359 P C -0.255 177.045 177.300 -0.000 0.000 1.233 359 P CA -0.372 62.728 63.100 -0.000 0.000 0.789 359 P CB 0.601 32.301 31.700 -0.000 0.000 0.951 360 G N -1.493 107.307 108.800 -0.000 0.000 2.428 360 G HA2 0.506 4.466 3.960 -0.000 0.000 0.304 360 G HA3 0.506 4.466 3.960 -0.000 0.000 0.304 360 G C -0.777 174.123 174.900 -0.000 0.000 1.303 360 G CA -0.311 44.789 45.100 -0.000 0.000 0.825 360 G HN 0.701 8.991 8.290 -0.000 0.000 0.484 361 G N -0.873 107.927 108.800 -0.000 0.000 2.572 361 G HA2 0.491 4.451 3.960 -0.000 0.000 0.261 361 G HA3 0.491 4.451 3.960 -0.000 0.000 0.261 361 G C 1.376 176.276 174.900 -0.000 0.000 1.197 361 G CA 1.024 46.124 45.100 -0.000 0.000 0.870 361 G HN 1.583 9.873 8.290 -0.000 0.000 0.548 362 S N 0.236 115.936 115.700 -0.000 0.000 2.406 362 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 362 S C 1.279 175.879 174.600 -0.000 0.000 1.020 362 S CA 0.328 58.528 58.200 -0.000 0.000 0.965 362 S CB -0.058 63.142 63.200 -0.000 0.000 0.798 362 S HN 0.587 8.897 8.310 -0.000 0.000 0.488 363 R N 0.000 120.500 120.500 -0.000 0.000 2.786 363 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 363 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 363 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 363 R HN 0.000 8.270 8.270 -0.000 0.000 0.535