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 2bnr_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 L N 3.529 124.746 121.223 -0.010 0.000 2.473 2 L HA 0.387 4.727 4.340 0.001 0.000 0.268 2 L C 0.643 177.508 176.870 -0.008 0.000 1.215 2 L CA -0.742 54.091 54.840 -0.012 0.000 0.823 2 L CB 0.240 42.284 42.059 -0.024 0.000 1.099 2 L HN 0.698 nan 8.230 nan 0.000 0.483 3 L N 1.556 122.778 121.223 -0.001 0.000 2.461 3 L HA 0.004 4.344 4.340 0.001 0.000 0.272 3 L C 0.725 177.585 176.870 -0.017 0.000 1.197 3 L CA 0.835 55.685 54.840 0.016 0.000 0.836 3 L CB 0.626 42.702 42.059 0.029 0.000 1.105 3 L HN 0.721 nan 8.230 nan 0.000 0.477 4 M N 2.429 122.021 119.600 -0.013 0.000 2.718 4 M HA 0.184 4.664 4.480 0.001 0.000 0.259 4 M C -0.495 175.629 176.300 -0.292 0.000 1.240 4 M CA 0.323 55.515 55.300 -0.180 0.000 1.210 4 M CB 0.332 32.798 32.600 -0.223 0.000 1.281 4 M HN 0.547 nan 8.290 nan 0.000 0.515 5 W N 2.421 123.721 121.300 -0.000 0.000 2.308 5 W HA 0.453 5.113 4.660 -0.000 0.000 0.311 5 W C -1.394 175.125 176.519 -0.000 0.000 1.088 5 W CA -0.667 56.678 57.345 -0.000 0.000 1.309 5 W CB 0.182 29.642 29.460 -0.000 0.000 1.229 5 W HN -0.008 nan 8.180 nan 0.000 0.427 6 I N 2.929 123.591 120.570 0.153 0.000 2.378 6 I HA 0.380 4.550 4.170 0.001 0.000 0.291 6 I C 0.282 176.463 176.117 0.107 0.000 0.992 6 I CA -0.780 60.579 61.300 0.098 0.000 1.154 6 I CB 1.285 39.307 38.000 0.037 0.000 1.315 6 I HN 0.147 nan 8.210 nan 0.000 0.448 7 T N 5.238 119.846 114.554 0.090 0.000 2.799 7 T HA 0.333 4.683 4.350 0.001 0.000 0.286 7 T C 0.021 174.750 174.700 0.048 0.000 0.973 7 T CA -0.638 61.506 62.100 0.074 0.000 1.035 7 T CB 0.724 69.630 68.868 0.063 0.000 0.932 7 T HN 0.505 nan 8.240 nan 0.000 0.469 8 Q N 1.294 121.120 119.800 0.043 0.000 2.395 8 Q HA 0.203 4.543 4.340 0.001 0.000 0.271 8 Q C 0.984 176.998 176.000 0.024 0.000 1.026 8 Q CA -0.515 55.306 55.803 0.029 0.000 0.900 8 Q CB 0.274 29.028 28.738 0.027 0.000 1.266 8 Q HN 0.909 nan 8.270 nan 0.000 0.430 9 C N 0.000 119.311 119.300 0.018 0.000 2.653 9 C HA 0.000 4.460 4.460 0.001 0.000 0.325 9 C CA 0.000 59.027 59.018 0.015 0.000 1.963 9 C CB 0.000 27.747 27.740 0.012 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568