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 2d31_1_C DATA FIRST_RESID 1 DATA SEQUENCE RIIPRHLQL 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 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 I N 4.983 125.550 120.570 -0.004 0.000 2.720 2 I HA 0.242 4.412 4.170 0.000 0.000 0.287 2 I C 0.432 176.549 176.117 0.001 0.000 1.090 2 I CA -0.627 60.670 61.300 -0.006 0.000 1.384 2 I CB 0.702 38.691 38.000 -0.018 0.000 1.420 2 I HN 0.749 nan 8.210 nan 0.000 0.575 3 I N 9.033 129.608 120.570 0.009 0.000 2.533 3 I HA 0.155 4.325 4.170 0.000 0.000 0.284 3 I C -1.208 174.923 176.117 0.024 0.000 1.109 3 I CA -1.306 60.007 61.300 0.021 0.000 1.412 3 I CB 0.872 38.895 38.000 0.037 0.000 1.396 3 I HN 0.585 nan 8.210 nan 0.000 0.543 4 P HA -0.198 nan 4.420 nan 0.000 0.210 4 P C 0.315 177.636 177.300 0.035 0.000 1.189 4 P CA 1.065 64.177 63.100 0.020 0.000 0.920 4 P CB -0.028 31.682 31.700 0.017 0.000 0.782 5 R N -0.169 120.359 120.500 0.047 0.000 2.615 5 R HA 0.179 4.519 4.340 0.000 0.000 0.270 5 R C -0.301 176.080 176.300 0.135 0.000 1.081 5 R CA -0.237 55.904 56.100 0.067 0.000 1.154 5 R CB 0.209 30.535 30.300 0.044 0.000 1.063 5 R HN 0.173 nan 8.270 nan 0.000 0.519 6 H N 2.824 121.894 119.070 -0.000 0.000 2.622 6 H HA 0.307 4.863 4.556 -0.000 0.000 0.363 6 H C -0.822 174.506 175.328 -0.000 0.000 1.151 6 H CA -0.850 55.198 56.048 -0.000 0.000 1.184 6 H CB 1.191 30.953 29.762 -0.000 0.000 1.643 6 H HN 0.379 nan 8.280 nan 0.000 0.531 7 L N 1.317 122.353 121.223 -0.312 0.000 2.325 7 L HA 0.509 4.849 4.340 0.000 0.000 0.279 7 L C -0.655 176.092 176.870 -0.205 0.000 1.054 7 L CA -0.830 53.889 54.840 -0.201 0.000 0.804 7 L CB 0.764 42.733 42.059 -0.150 0.000 1.200 7 L HN 0.665 nan 8.230 nan 0.000 0.436 8 Q N 2.557 122.299 119.800 -0.097 0.000 2.331 8 Q HA 0.501 4.842 4.340 0.000 0.000 0.257 8 Q C -0.681 175.286 176.000 -0.055 0.000 0.957 8 Q CA -0.834 54.933 55.803 -0.060 0.000 0.923 8 Q CB 1.749 30.471 28.738 -0.027 0.000 1.212 8 Q HN 0.422 nan 8.270 nan 0.000 0.443 9 L N 0.000 121.191 121.223 -0.053 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 9 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502