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 2jkr_1_P DATA FIRST_RESID 2 DATA SEQUENCE MXQIKRLLS 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 2 M C 0.000 176.300 176.300 -0.000 0.000 1.140 2 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 2 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 5 I N 0.405 120.975 120.570 -0.000 0.000 4.057 5 I HA 0.199 4.369 4.170 -0.000 0.000 0.334 5 I C 0.425 176.542 176.117 -0.000 0.000 1.308 5 I CA 0.359 61.659 61.300 -0.000 0.000 1.125 5 I CB 0.515 38.515 38.000 -0.000 0.000 1.034 5 I HN -0.038 8.172 8.210 -0.000 0.000 0.401 6 K N 2.159 122.559 120.400 -0.000 0.000 2.451 6 K HA 0.073 4.393 4.320 -0.000 0.000 0.280 6 K C 0.042 176.642 176.600 -0.000 0.000 1.020 6 K CA -0.127 56.160 56.287 -0.000 0.000 1.008 6 K CB 0.466 32.966 32.500 -0.000 0.000 0.917 6 K HN 0.198 8.448 8.250 -0.000 0.000 0.478 7 R N 3.557 124.057 120.500 -0.000 0.000 2.698 7 R HA -0.032 4.308 4.340 -0.000 0.000 0.266 7 R C 1.033 177.333 176.300 -0.000 0.000 1.026 7 R CA -0.057 56.043 56.100 -0.000 0.000 1.102 7 R CB 0.299 30.599 30.300 -0.000 0.000 0.978 7 R HN 0.650 8.920 8.270 -0.000 0.000 0.436 8 L N 2.282 123.505 121.223 -0.000 0.000 2.418 8 L HA 0.037 4.377 4.340 -0.000 0.000 0.218 8 L C 1.038 177.908 176.870 -0.000 0.000 1.125 8 L CA 0.851 55.691 54.840 -0.000 0.000 0.835 8 L CB -0.222 41.837 42.059 -0.000 0.000 0.953 8 L HN 0.537 8.767 8.230 -0.000 0.000 0.454 9 L N -2.340 118.883 121.223 -0.000 0.000 2.961 9 L HA 0.426 4.766 4.340 -0.000 0.000 0.229 9 L C 0.637 177.507 176.870 -0.000 0.000 2.040 9 L CA -0.531 54.309 54.840 -0.000 0.000 2.399 9 L CB 0.542 42.601 42.059 -0.000 0.000 2.432 9 L HN -0.026 8.204 8.230 -0.000 0.000 0.587 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517