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 1ggi_1_P DATA FIRST_RESID 311 DATA SEQUENCE CKRIHIXXGP G 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 311 C HA 0.000 nan 4.460 nan 0.000 0.325 311 C C 0.000 174.988 174.990 -0.003 0.000 1.270 311 C CA 0.000 59.017 59.018 -0.002 0.000 1.963 311 C CB 0.000 27.740 27.740 -0.001 0.000 2.134 312 K N 0.595 120.994 120.400 -0.002 0.000 2.296 312 K HA 0.806 5.126 4.320 0.000 0.000 0.243 312 K C -1.011 175.589 176.600 0.001 0.000 1.082 312 K CA -0.736 55.549 56.287 -0.003 0.000 0.929 312 K CB 1.405 33.905 32.500 0.000 0.000 1.353 312 K HN 0.726 nan 8.250 nan 0.000 0.536 313 R N 0.684 121.185 120.500 0.003 0.000 2.604 313 R HA 0.400 4.740 4.340 0.000 0.000 0.281 313 R C -0.855 175.465 176.300 0.033 0.000 1.020 313 R CA -0.687 55.420 56.100 0.013 0.000 0.899 313 R CB 0.484 30.785 30.300 0.002 0.000 1.205 313 R HN 0.462 nan 8.270 nan 0.000 0.450 314 I N 3.321 123.916 120.570 0.041 0.000 2.587 314 I HA -0.043 4.127 4.170 0.000 0.000 0.284 314 I C 0.332 176.515 176.117 0.110 0.000 1.134 314 I CA 0.087 61.422 61.300 0.058 0.000 1.410 314 I CB 0.090 38.112 38.000 0.038 0.000 1.392 314 I HN 0.494 nan 8.210 nan 0.000 0.545 315 H N 7.829 126.899 119.070 -0.000 0.000 2.580 315 H HA 0.561 5.117 4.556 -0.000 0.000 0.322 315 H C -0.552 174.776 175.328 -0.000 0.000 1.082 315 H CA -0.125 55.923 56.048 -0.000 0.000 1.383 315 H CB 0.768 30.530 29.762 -0.000 0.000 1.450 315 H HN 0.410 nan 8.280 nan 0.000 0.505 320 P HA 0.515 nan 4.420 nan 0.000 0.272 320 P C 0.725 178.064 177.300 0.065 0.000 1.254 320 P CA 1.305 64.378 63.100 -0.045 0.000 0.795 320 P CB 0.735 32.431 31.700 -0.006 0.000 1.022 321 G N 0.000 108.847 108.800 0.079 0.000 0.000 321 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 321 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 321 G CA 0.000 45.175 45.100 0.125 0.000 0.000 321 G HN 0.000 nan 8.290 nan 0.000 0.000