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 3dtx_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRKWXXWHL 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.277 176.300 -0.038 0.000 0.893 1 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 1 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 2 R N 0.909 121.362 120.500 -0.078 0.000 2.637 2 R HA 0.254 4.599 4.340 0.007 0.000 0.269 2 R C -0.416 175.832 176.300 -0.086 0.000 1.089 2 R CA -0.797 55.243 56.100 -0.100 0.000 1.177 2 R CB 0.609 30.804 30.300 -0.176 0.000 1.091 2 R HN 0.448 nan 8.270 nan 0.000 0.540 3 K N 2.108 122.476 120.400 -0.054 0.000 2.183 3 K HA 0.097 4.421 4.320 0.007 0.000 0.274 3 K C -0.736 175.839 176.600 -0.041 0.000 1.009 3 K CA -0.379 55.921 56.287 0.021 0.000 0.888 3 K CB 0.693 33.250 32.500 0.095 0.000 1.078 3 K HN 0.419 nan 8.250 nan 0.000 0.459 8 H N 1.248 120.479 119.070 0.269 0.000 2.679 8 H HA 0.653 5.218 4.556 0.014 0.000 0.367 8 H C 0.626 176.064 175.328 0.183 0.000 1.162 8 H CA -0.841 55.304 56.048 0.161 0.000 1.181 8 H CB 1.788 31.604 29.762 0.091 0.000 1.693 8 H HN 0.380 nan 8.280 nan 0.000 0.538 9 L N 0.000 121.380 121.223 0.261 0.000 2.949 9 L HA 0.000 4.344 4.340 0.007 0.000 0.249 9 L CA 0.000 54.945 54.840 0.174 0.000 0.813 9 L CB 0.000 42.136 42.059 0.128 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502