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_Q 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 0.479 121.049 120.570 -0.000 0.000 3.968 5 I HA 0.191 4.361 4.170 -0.000 0.000 0.328 5 I C 0.473 176.590 176.117 -0.000 0.000 1.290 5 I CA 0.392 61.692 61.300 -0.000 0.000 1.163 5 I CB 0.494 38.494 38.000 -0.000 0.000 1.024 5 I HN -0.033 8.177 8.210 -0.000 0.000 0.413 6 K N 2.152 122.552 120.400 -0.000 0.000 2.484 6 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 6 K C 0.017 176.617 176.600 -0.000 0.000 1.013 6 K CA -0.077 56.210 56.287 -0.000 0.000 1.029 6 K CB 0.452 32.952 32.500 -0.000 0.000 0.902 6 K HN 0.203 8.453 8.250 -0.000 0.000 0.481 7 R N 3.637 124.137 120.500 -0.000 0.000 2.640 7 R HA -0.028 4.312 4.340 -0.000 0.000 0.270 7 R C 1.074 177.374 176.300 -0.000 0.000 1.024 7 R CA -0.086 56.014 56.100 -0.000 0.000 1.085 7 R CB 0.302 30.602 30.300 -0.000 0.000 0.963 7 R HN 0.646 8.916 8.270 -0.000 0.000 0.426 8 L N 2.306 123.529 121.223 -0.000 0.000 2.418 8 L HA 0.014 4.354 4.340 -0.000 0.000 0.218 8 L C 1.070 177.940 176.870 -0.000 0.000 1.125 8 L CA 0.914 55.754 54.840 -0.000 0.000 0.835 8 L CB -0.231 41.828 42.059 -0.000 0.000 0.953 8 L HN 0.540 8.770 8.230 -0.000 0.000 0.454 9 L N -2.345 118.878 121.223 -0.000 0.000 2.961 9 L HA 0.418 4.758 4.340 -0.000 0.000 0.229 9 L C 0.681 177.551 176.870 -0.000 0.000 2.040 9 L CA -0.522 54.318 54.840 -0.000 0.000 2.399 9 L CB 0.464 42.523 42.059 -0.000 0.000 2.432 9 L HN -0.022 8.208 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