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 2bnq_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQV 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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 3.602 124.820 121.223 -0.007 0.000 2.483 2 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 2 L C 0.677 177.545 176.870 -0.004 0.000 1.220 2 L CA -0.595 54.240 54.840 -0.009 0.000 0.833 2 L CB 0.215 42.262 42.059 -0.021 0.000 1.102 2 L HN 0.706 nan 8.230 nan 0.000 0.490 3 L N 1.990 123.216 121.223 0.004 0.000 2.461 3 L HA -0.015 4.325 4.340 -0.000 0.000 0.272 3 L C 0.765 177.630 176.870 -0.008 0.000 1.197 3 L CA 0.845 55.698 54.840 0.022 0.000 0.836 3 L CB 0.622 42.701 42.059 0.034 0.000 1.105 3 L HN 0.725 nan 8.230 nan 0.000 0.477 4 M N 2.531 122.131 119.600 0.000 0.000 2.556 4 M HA 0.166 4.646 4.480 -0.000 0.000 0.259 4 M C -0.439 175.702 176.300 -0.264 0.000 1.175 4 M CA 0.364 55.571 55.300 -0.155 0.000 1.202 4 M CB 0.300 32.790 32.600 -0.184 0.000 1.298 4 M HN 0.552 nan 8.290 nan 0.000 0.492 5 W N 2.696 123.996 121.300 -0.000 0.000 2.357 5 W HA 0.436 5.096 4.660 -0.000 0.000 0.317 5 W C -1.325 175.194 176.519 -0.000 0.000 1.101 5 W CA -0.684 56.661 57.345 -0.000 0.000 1.380 5 W CB 0.001 29.461 29.460 -0.000 0.000 1.266 5 W HN 0.015 nan 8.180 nan 0.000 0.419 6 I N 2.541 123.192 120.570 0.135 0.000 2.404 6 I HA 0.479 4.648 4.170 -0.000 0.000 0.293 6 I C 0.301 176.477 176.117 0.099 0.000 0.992 6 I CA -0.854 60.500 61.300 0.090 0.000 1.149 6 I CB 1.376 39.394 38.000 0.031 0.000 1.315 6 I HN 0.096 nan 8.210 nan 0.000 0.446 7 T N 4.733 119.337 114.554 0.083 0.000 2.824 7 T HA 0.377 4.727 4.350 -0.000 0.000 0.280 7 T C -0.140 174.588 174.700 0.046 0.000 0.995 7 T CA -0.705 61.438 62.100 0.071 0.000 1.009 7 T CB 0.945 69.852 68.868 0.064 0.000 0.955 7 T HN 0.511 nan 8.240 nan 0.000 0.452 8 Q N 1.628 121.452 119.800 0.040 0.000 2.392 8 Q HA 0.341 4.681 4.340 -0.000 0.000 0.262 8 Q C 0.837 176.851 176.000 0.023 0.000 1.003 8 Q CA -0.627 55.193 55.803 0.027 0.000 0.888 8 Q CB 0.636 29.389 28.738 0.025 0.000 1.260 8 Q HN 0.649 nan 8.270 nan 0.000 0.435 9 V N 0.000 119.925 119.914 0.018 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.309 62.300 0.015 0.000 1.235 9 V CB 0.000 31.830 31.823 0.012 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556