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 3ifp_1_Q DATA FIRST_RESID 2 DATA SEQUENCE AEFRHD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.046 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 E N -0.352 119.879 120.200 0.052 0.000 2.349 3 E HA 0.456 4.806 4.350 0.000 0.000 0.262 3 E C -0.816 175.842 176.600 0.098 0.000 1.088 3 E CA -0.372 56.086 56.400 0.096 0.000 0.899 3 E CB 0.902 30.665 29.700 0.106 0.000 1.044 3 E HN 0.477 nan 8.360 nan 0.000 0.420 4 F N 2.003 121.947 119.950 -0.011 0.000 2.484 4 F HA 0.061 4.588 4.527 0.000 0.000 0.360 4 F C 0.686 176.387 175.800 -0.165 0.000 1.101 4 F CA -0.130 57.809 58.000 -0.102 0.000 1.251 4 F CB 0.532 39.445 39.000 -0.145 0.000 1.132 4 F HN 0.276 nan 8.300 nan 0.000 0.570 5 R N 5.299 125.355 120.500 -0.740 0.000 2.370 5 R HA 0.058 4.398 4.340 0.000 0.000 0.309 5 R C -0.102 175.955 176.300 -0.405 0.000 1.059 5 R CA 0.005 55.835 56.100 -0.451 0.000 0.981 5 R CB 0.142 30.190 30.300 -0.420 0.000 0.972 5 R HN 0.825 nan 8.270 nan 0.000 0.437 6 H N 2.223 121.303 119.070 0.017 0.000 2.986 6 H HA 0.184 4.740 4.556 0.000 0.000 0.267 6 H C -0.709 174.644 175.328 0.041 0.000 1.072 6 H CA 0.062 56.167 56.048 0.095 0.000 1.202 6 H CB 0.872 30.714 29.762 0.132 0.000 1.535 6 H HN 0.701 nan 8.280 nan 0.000 0.522 7 D N 0.000 120.457 120.400 0.096 0.000 6.856 7 D HA 0.000 4.640 4.640 0.000 0.000 0.175 7 D CA 0.000 54.032 54.000 0.053 0.000 0.868 7 D CB 0.000 40.836 40.800 0.060 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683