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 1hr8_1_R DATA FIRST_RESID 12 DATA SEQUENCE KPATRTL 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 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K C 0.000 176.600 176.600 -0.000 0.000 0.988 12 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 12 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 13 P HA 0.525 4.945 4.420 -0.000 0.000 0.282 13 P C -0.805 176.495 177.300 -0.000 0.000 1.286 13 P CA -0.761 62.339 63.100 -0.000 0.000 0.777 13 P CB 0.558 32.258 31.700 -0.000 0.000 1.184 14 A N -0.650 122.170 122.820 -0.000 0.000 2.340 14 A HA 0.685 5.005 4.320 -0.000 0.000 0.331 14 A C -0.495 177.089 177.584 -0.000 0.000 1.140 14 A CA -0.226 51.811 52.037 -0.000 0.000 0.801 14 A CB 1.322 20.322 19.000 -0.000 0.000 1.234 14 A HN 0.651 8.801 8.150 -0.000 0.000 0.469 15 T N 1.407 115.961 114.554 -0.000 0.000 3.579 15 T HA 0.445 4.795 4.350 -0.000 0.000 0.360 15 T C -1.438 173.262 174.700 -0.000 0.000 1.285 15 T CA -0.760 61.340 62.100 -0.000 0.000 1.127 15 T CB 0.527 69.395 68.868 -0.000 0.000 1.244 15 T HN 0.645 8.885 8.240 -0.000 0.000 0.476 16 R N 3.067 123.567 120.500 -0.000 0.000 2.404 16 R HA 0.763 5.103 4.340 -0.000 0.000 0.291 16 R C -0.119 176.181 176.300 -0.000 0.000 1.025 16 R CA -0.501 55.599 56.100 -0.000 0.000 0.991 16 R CB 1.291 31.591 30.300 -0.000 0.000 1.053 16 R HN 0.793 9.063 8.270 -0.000 0.000 0.479 17 T N 1.801 116.355 114.554 -0.000 0.000 2.906 17 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 17 T C -0.041 174.659 174.700 -0.000 0.000 1.061 17 T CA -0.661 61.439 62.100 -0.000 0.000 1.000 17 T CB 2.219 71.087 68.868 -0.000 0.000 1.103 17 T HN 0.336 8.576 8.240 -0.000 0.000 0.486 18 L N 0.000 121.223 121.223 -0.000 0.000 2.949 18 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 18 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 18 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 18 L HN 0.000 8.230 8.230 -0.000 0.000 0.502