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 1g6g_1_F DATA FIRST_RESID 2 DATA SEQUENCE LEVXEADATF AK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.871 176.870 0.002 0.000 1.165 2 L CA 0.000 54.841 54.840 0.002 0.000 0.813 2 L CB 0.000 42.060 42.059 0.002 0.000 0.961 3 E N 1.655 121.857 120.200 0.003 0.000 2.180 3 E HA 0.389 4.739 4.350 -0.001 0.000 0.283 3 E C 0.074 176.676 176.600 0.004 0.000 1.061 3 E CA -0.399 56.003 56.400 0.003 0.000 0.861 3 E CB 1.339 31.041 29.700 0.003 0.000 1.056 3 E HN 0.172 nan 8.360 nan 0.000 0.407 7 A N 3.961 126.791 122.820 0.017 0.000 2.305 7 A HA 0.503 4.822 4.320 -0.001 0.000 0.322 7 A C -0.470 177.131 177.584 0.028 0.000 1.187 7 A CA -0.639 51.409 52.037 0.018 0.000 0.825 7 A CB 0.819 19.826 19.000 0.012 0.000 1.164 7 A HN 0.594 nan 8.150 nan 0.000 0.498 8 D N 1.106 121.526 120.400 0.033 0.000 2.414 8 D HA 0.471 5.111 4.640 -0.001 0.000 0.242 8 D C 0.824 177.142 176.300 0.030 0.000 1.129 8 D CA 1.038 55.068 54.000 0.050 0.000 0.885 8 D CB 1.626 42.460 40.800 0.057 0.000 1.198 8 D HN 0.598 nan 8.370 nan 0.000 0.437 9 A N 1.522 124.358 122.820 0.026 0.000 2.085 9 A HA 0.132 4.451 4.320 -0.001 0.000 0.202 9 A C 1.816 179.347 177.584 -0.089 0.000 2.124 9 A CA 0.047 52.070 52.037 -0.023 0.000 1.584 9 A CB -0.400 18.588 19.000 -0.021 0.000 1.136 9 A HN 0.439 nan 8.150 nan 0.000 0.493 10 T N 0.545 114.985 114.554 -0.190 0.000 2.699 10 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 10 T C 0.888 175.264 174.700 -0.540 0.000 1.036 10 T CA 2.107 63.938 62.100 -0.449 0.000 1.147 10 T CB -0.511 67.904 68.868 -0.755 0.000 0.862 10 T HN 0.340 nan 8.240 nan 0.000 0.446 11 F N 1.228 121.178 119.950 -0.000 0.000 2.660 11 F HA 0.524 5.051 4.527 -0.000 0.000 0.297 11 F C 1.180 176.980 175.800 -0.000 0.000 1.132 11 F CA -1.013 56.987 58.000 -0.000 0.000 1.372 11 F CB -0.313 38.687 39.000 -0.000 0.000 1.003 11 F HN 0.046 nan 8.300 nan 0.000 0.524 12 A N 0.854 123.721 122.820 0.079 0.000 2.507 12 A HA 0.245 4.564 4.320 -0.001 0.000 0.235 12 A C 0.643 178.261 177.584 0.056 0.000 1.070 12 A CA -0.215 51.855 52.037 0.057 0.000 0.768 12 A CB 0.428 19.439 19.000 0.018 0.000 1.011 12 A HN 0.078 nan 8.150 nan 0.000 0.502 13 K N 0.000 120.428 120.400 0.047 0.000 2.780 13 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 13 K CA 0.000 56.310 56.287 0.039 0.000 0.838 13 K CB 0.000 32.520 32.500 0.034 0.000 1.064 13 K HN 0.000 nan 8.250 nan 0.000 0.543