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 3b6s_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRKWXRWHL 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 0.000 176.326 176.300 0.044 0.000 0.893 1 R CA 0.000 56.121 56.100 0.034 0.000 0.921 1 R CB 0.000 30.322 30.300 0.036 0.000 0.687 2 R N 1.223 121.753 120.500 0.050 0.000 2.637 2 R HA 0.197 4.537 4.340 0.001 0.000 0.269 2 R C -0.285 176.060 176.300 0.075 0.000 1.089 2 R CA -0.606 55.523 56.100 0.048 0.000 1.177 2 R CB 0.652 30.970 30.300 0.030 0.000 1.091 2 R HN 0.672 nan 8.270 nan 0.000 0.540 3 K N 1.330 121.765 120.400 0.060 0.000 2.270 3 K HA 0.041 4.362 4.320 0.001 0.000 0.276 3 K C -0.345 176.298 176.600 0.072 0.000 1.023 3 K CA -0.563 55.773 56.287 0.081 0.000 0.955 3 K CB 1.123 33.667 32.500 0.074 0.000 0.975 3 K HN 0.501 nan 8.250 nan 0.000 0.471 7 W N -0.113 121.083 121.300 -0.173 0.000 3.372 7 W HA 0.331 4.991 4.660 -0.000 0.000 0.315 7 W C -0.824 175.595 176.519 -0.166 0.000 1.223 7 W CA -0.893 56.367 57.345 -0.142 0.000 1.202 7 W CB 1.100 30.530 29.460 -0.050 0.000 1.367 7 W HN 0.591 nan 8.180 nan 0.000 0.531 8 H N 1.263 120.442 119.070 0.181 0.000 2.629 8 H HA 0.269 4.826 4.556 0.000 0.000 0.357 8 H C 0.921 176.310 175.328 0.101 0.000 1.121 8 H CA 0.056 56.164 56.048 0.101 0.000 1.406 8 H CB 1.181 30.977 29.762 0.057 0.000 1.456 8 H HN 0.061 nan 8.280 nan 0.000 0.579 9 L N 0.000 121.345 121.223 0.203 0.000 2.949 9 L HA 0.000 4.340 4.340 0.001 0.000 0.249 9 L CA 0.000 54.913 54.840 0.122 0.000 0.813 9 L CB 0.000 42.112 42.059 0.088 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502