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 3glr_1_B DATA FIRST_RESID 639 DATA SEQUENCE RSGXVMR 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 639 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 639 R C 0.000 176.300 176.300 -0.000 0.000 0.893 639 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 639 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 640 S N 0.234 115.934 115.700 -0.000 0.000 2.423 640 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 640 S C 1.140 175.740 174.600 -0.000 0.000 1.014 640 S CA 1.443 59.643 58.200 -0.000 0.000 0.965 640 S CB 0.038 63.238 63.200 -0.000 0.000 0.785 640 S HN 0.647 8.957 8.310 -0.000 0.000 0.495 644 M N 3.686 123.286 119.600 -0.000 0.000 2.238 644 M HA 0.471 4.951 4.480 -0.000 0.000 0.347 644 M C 0.416 176.716 176.300 -0.000 0.000 1.173 644 M CA 0.257 55.557 55.300 -0.000 0.000 1.147 644 M CB 0.651 33.251 32.600 -0.000 0.000 1.547 644 M HN 1.076 9.366 8.290 -0.000 0.000 0.455 645 R N 0.000 120.500 120.500 -0.000 0.000 2.786 645 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 645 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 645 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 645 R HN 0.000 8.270 8.270 -0.000 0.000 0.535