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 2p5w_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 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 3.514 124.735 121.223 -0.003 0.000 2.473 2 L HA 0.371 4.711 4.340 0.001 0.000 0.268 2 L C 0.565 177.437 176.870 0.004 0.000 1.215 2 L CA -0.756 54.083 54.840 -0.003 0.000 0.823 2 L CB 0.249 42.298 42.059 -0.016 0.000 1.099 2 L HN 0.659 nan 8.230 nan 0.000 0.483 3 L N 1.734 122.965 121.223 0.013 0.000 2.461 3 L HA -0.014 4.327 4.340 0.001 0.000 0.272 3 L C 0.777 177.654 176.870 0.011 0.000 1.197 3 L CA 0.888 55.750 54.840 0.036 0.000 0.836 3 L CB 0.713 42.799 42.059 0.045 0.000 1.105 3 L HN 0.695 nan 8.230 nan 0.000 0.477 4 M N 2.434 122.055 119.600 0.034 0.000 2.552 4 M HA 0.155 4.635 4.480 0.001 0.000 0.264 4 M C -0.652 175.495 176.300 -0.255 0.000 1.159 4 M CA 0.461 55.686 55.300 -0.125 0.000 1.176 4 M CB 0.385 32.910 32.600 -0.124 0.000 1.327 4 M HN 0.511 nan 8.290 nan 0.000 0.481 5 W N 1.689 122.989 121.300 -0.000 0.000 2.475 5 W HA 0.516 5.176 4.660 -0.000 0.000 0.317 5 W C -1.063 175.456 176.519 -0.000 0.000 1.046 5 W CA -0.657 56.688 57.345 -0.000 0.000 1.215 5 W CB 0.934 30.394 29.460 -0.000 0.000 1.335 5 W HN -0.129 nan 8.180 nan 0.000 0.471 6 I N 3.324 124.005 120.570 0.184 0.000 2.447 6 I HA 0.253 4.423 4.170 0.001 0.000 0.287 6 I C -0.044 176.138 176.117 0.107 0.000 1.023 6 I CA -0.869 60.498 61.300 0.112 0.000 1.083 6 I CB 1.462 39.493 38.000 0.052 0.000 1.245 6 I HN 0.268 nan 8.210 nan 0.000 0.434 7 T N 6.124 120.732 114.554 0.090 0.000 2.806 7 T HA 0.303 4.653 4.350 0.001 0.000 0.290 7 T C 0.364 175.093 174.700 0.048 0.000 0.966 7 T CA -0.479 61.664 62.100 0.072 0.000 1.060 7 T CB 0.869 69.772 68.868 0.057 0.000 0.927 7 T HN 0.413 nan 8.240 nan 0.000 0.485 8 Q N 1.192 121.018 119.800 0.042 0.000 2.432 8 Q HA 0.226 4.566 4.340 0.001 0.000 0.264 8 Q C 0.951 176.965 176.000 0.023 0.000 1.035 8 Q CA -0.552 55.269 55.803 0.029 0.000 0.908 8 Q CB 0.267 29.021 28.738 0.027 0.000 1.280 8 Q HN 0.906 nan 8.270 nan 0.000 0.455 9 C N 0.000 119.311 119.300 0.018 0.000 2.653 9 C HA 0.000 4.461 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