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 1ma3_1_B DATA FIRST_RESID 8 DATA SEQUENCE RHKXLMFKT 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.111 176.300 -0.315 0.000 0.893 8 R CA 0.000 55.936 56.100 -0.274 0.000 0.921 8 R CB 0.000 30.122 30.300 -0.296 0.000 0.687 9 H N 2.121 121.190 119.070 -0.002 0.000 2.911 9 H HA 0.350 4.906 4.556 0.000 0.000 0.273 9 H C -0.352 174.977 175.328 0.001 0.000 1.157 9 H CA -0.209 55.839 56.048 -0.001 0.000 1.402 9 H CB 0.778 30.541 29.762 0.000 0.000 1.463 9 H HN 0.408 nan 8.280 nan 0.000 0.475 13 M N 2.504 122.158 119.600 0.089 0.000 2.311 13 M HA 0.779 5.259 4.480 -0.000 0.000 0.325 13 M C -2.116 174.294 176.300 0.184 0.000 1.061 13 M CA -0.596 54.766 55.300 0.103 0.000 0.957 13 M CB 1.622 34.256 32.600 0.058 0.000 1.646 13 M HN 0.766 nan 8.290 nan 0.000 0.434 14 F N 4.520 124.473 119.950 0.004 0.000 2.588 14 F HA 0.565 5.091 4.527 -0.000 0.000 0.314 14 F C -1.785 174.017 175.800 0.003 0.000 1.134 14 F CA -0.574 57.429 58.000 0.004 0.000 0.961 14 F CB 1.588 40.591 39.000 0.005 0.000 1.239 14 F HN 0.496 nan 8.300 nan 0.000 0.448 15 K N 4.833 124.721 120.400 -0.853 0.000 2.376 15 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 15 K C -0.369 175.627 176.600 -1.007 0.000 0.939 15 K CA -0.896 54.948 56.287 -0.738 0.000 0.809 15 K CB 2.130 34.435 32.500 -0.325 0.000 1.121 15 K HN 0.674 nan 8.250 nan 0.000 0.425 16 T N 0.000 114.081 114.554 -0.788 0.000 3.816 16 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 16 T CA 0.000 61.844 62.100 -0.426 0.000 1.349 16 T CB 0.000 68.773 68.868 -0.158 0.000 0.612 16 T HN 0.000 nan 8.240 nan 0.000 0.658