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 2r0z_1_Q DATA FIRST_RESID 2 DATA SEQUENCE AKFRHD 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 0.000 177.628 177.584 0.073 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.026 19.000 0.044 0.000 0.831 3 K N 0.330 120.779 120.400 0.083 0.000 2.208 3 K HA 0.785 5.105 4.320 -0.001 0.000 0.247 3 K C -0.769 175.937 176.600 0.175 0.000 0.953 3 K CA -0.590 55.777 56.287 0.134 0.000 0.837 3 K CB 1.627 34.202 32.500 0.124 0.000 1.131 3 K HN 0.461 nan 8.250 nan 0.000 0.431 4 F N 1.747 121.730 119.950 0.054 0.000 2.496 4 F HA 0.116 4.643 4.527 0.000 0.000 0.344 4 F C 0.877 176.636 175.800 -0.070 0.000 1.155 4 F CA -0.380 57.614 58.000 -0.009 0.000 1.302 4 F CB 0.783 39.790 39.000 0.010 0.000 1.159 4 F HN 0.559 nan 8.300 nan 0.000 0.595 5 R N 4.417 124.447 120.500 -0.785 0.000 2.370 5 R HA 0.166 4.506 4.340 -0.001 0.000 0.309 5 R C -1.333 174.563 176.300 -0.674 0.000 1.059 5 R CA 0.099 55.848 56.100 -0.585 0.000 0.981 5 R CB -0.196 29.743 30.300 -0.602 0.000 0.972 5 R HN 0.631 nan 8.270 nan 0.000 0.437 6 H N 2.305 121.330 119.070 -0.075 0.000 2.954 6 H HA 0.154 4.710 4.556 -0.001 0.000 0.361 6 H C -0.752 174.564 175.328 -0.020 0.000 1.122 6 H CA -0.882 55.156 56.048 -0.017 0.000 1.217 6 H CB 1.731 31.516 29.762 0.038 0.000 1.776 6 H HN 0.595 nan 8.280 nan 0.000 0.533 7 D N 0.000 120.460 120.400 0.100 0.000 6.856 7 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 7 D CA 0.000 54.030 54.000 0.050 0.000 0.868 7 D CB 0.000 40.817 40.800 0.029 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683