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 1awv_1_I DATA FIRST_RESID 101 DATA SEQUENCE HVGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 V N 3.467 123.363 119.914 -0.030 0.000 2.583 102 V HA 0.746 4.866 4.120 -0.000 0.000 0.287 102 V C 0.821 176.844 176.094 -0.118 0.000 1.051 102 V CA 0.919 63.185 62.300 -0.056 0.000 1.010 102 V CB 1.253 33.050 31.823 -0.043 0.000 0.988 102 V HN 0.978 nan 8.190 nan 0.000 0.478 103 G N 5.301 114.059 108.800 -0.070 0.000 2.405 103 G HA2 0.476 4.436 3.960 -0.000 0.000 0.303 103 G HA3 0.476 4.436 3.960 -0.000 0.000 0.303 103 G C -2.779 172.097 174.900 -0.040 0.000 1.644 103 G CA -0.725 44.331 45.100 -0.073 0.000 0.899 103 G HN 0.671 nan 8.290 nan 0.000 0.667 104 P HA 0.705 nan 4.420 nan 0.000 0.274 104 P C 0.137 177.425 177.300 -0.021 0.000 1.246 104 P CA -0.387 62.700 63.100 -0.022 0.000 0.795 104 P CB 1.189 32.877 31.700 -0.020 0.000 1.006 105 I N -3.704 116.858 120.570 -0.012 0.000 3.516 105 I HA 0.819 4.989 4.170 -0.000 0.000 0.302 105 I C -0.462 175.652 176.117 -0.005 0.000 1.143 105 I CA -1.317 59.979 61.300 -0.008 0.000 1.003 105 I CB 1.239 39.238 38.000 -0.002 0.000 1.347 105 I HN 0.732 nan 8.210 nan 0.000 0.486 106 A N 0.000 122.819 122.820 -0.002 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486