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 3lkn_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPFERATIM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.050 0.000 1.165 1 L CA 0.000 54.859 54.840 0.031 0.000 0.813 1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 2 P HA 0.358 nan 4.420 nan 0.000 0.276 2 P C -0.870 176.509 177.300 0.132 0.000 1.261 2 P CA -0.380 62.771 63.100 0.085 0.000 0.800 2 P CB 0.405 32.140 31.700 0.059 0.000 1.066 3 F N 1.986 121.936 119.950 -0.000 0.000 2.572 3 F HA 0.008 4.535 4.527 -0.000 0.000 0.370 3 F C 1.731 177.531 175.800 -0.000 0.000 1.103 3 F CA -0.509 57.491 58.000 -0.000 0.000 1.286 3 F CB 0.613 39.613 39.000 -0.000 0.000 1.105 3 F HN 0.462 nan 8.300 nan 0.000 0.583 4 E N 4.761 124.611 120.200 -0.583 0.000 2.170 4 E HA -0.050 4.300 4.350 0.000 0.000 0.191 4 E C 0.283 176.545 176.600 -0.563 0.000 0.981 4 E CA 0.546 56.683 56.400 -0.437 0.000 0.830 4 E CB -0.096 29.449 29.700 -0.258 0.000 0.775 4 E HN 0.445 nan 8.360 nan 0.000 0.470 5 R N 1.138 120.999 120.500 -1.064 0.000 2.349 5 R HA 0.526 4.866 4.340 0.000 0.000 0.299 5 R C -0.636 175.446 176.300 -0.363 0.000 1.027 5 R CA -0.102 55.619 56.100 -0.632 0.000 0.958 5 R CB 1.579 31.566 30.300 -0.520 0.000 1.047 5 R HN 0.154 nan 8.270 nan 0.000 0.468 6 A N 2.347 125.076 122.820 -0.153 0.000 2.292 6 A HA 0.540 4.860 4.320 0.000 0.000 0.319 6 A C -0.535 177.048 177.584 -0.001 0.000 1.206 6 A CA -0.362 51.653 52.037 -0.037 0.000 0.835 6 A CB 1.015 19.995 19.000 -0.034 0.000 1.164 6 A HN 0.595 nan 8.150 nan 0.000 0.505 7 T N 3.258 117.840 114.554 0.046 0.000 2.881 7 T HA 0.408 4.758 4.350 0.000 0.000 0.291 7 T C 0.072 174.793 174.700 0.035 0.000 0.990 7 T CA -0.186 61.939 62.100 0.042 0.000 0.976 7 T CB 0.655 69.561 68.868 0.063 0.000 0.970 7 T HN 0.513 nan 8.240 nan 0.000 0.438 8 I N 3.931 124.514 120.570 0.022 0.000 2.826 8 I HA -0.006 4.164 4.170 0.000 0.000 0.295 8 I C 0.896 177.025 176.117 0.020 0.000 1.213 8 I CA 0.392 61.703 61.300 0.018 0.000 1.436 8 I CB 0.292 38.299 38.000 0.011 0.000 1.348 8 I HN 0.490 nan 8.210 nan 0.000 0.570 9 M N 0.000 119.611 119.600 0.018 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.310 55.300 0.017 0.000 0.988 9 M CB 0.000 32.610 32.600 0.017 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411