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 2jkt_1_Q DATA FIRST_RESID 2 DATA SEQUENCE MXEIKRLLS 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 0.808 121.378 120.570 -0.000 0.000 4.018 5 I HA 0.190 4.360 4.170 -0.000 0.000 0.337 5 I C 0.436 176.553 176.117 -0.000 0.000 1.327 5 I CA 0.399 61.700 61.300 -0.000 0.000 1.100 5 I CB 0.284 38.284 38.000 -0.000 0.000 1.025 5 I HN -0.137 8.073 8.210 -0.000 0.000 0.396 6 K N 2.136 122.536 120.400 -0.000 0.000 2.401 6 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 6 K C 0.097 176.697 176.600 -0.000 0.000 1.018 6 K CA -0.238 56.049 56.287 -0.000 0.000 0.981 6 K CB 0.518 33.019 32.500 -0.000 0.000 0.933 6 K HN 0.222 8.472 8.250 -0.000 0.000 0.477 7 R N 3.161 123.661 120.500 -0.000 0.000 2.697 7 R HA -0.068 4.272 4.340 -0.000 0.000 0.265 7 R C 1.140 177.440 176.300 -0.000 0.000 1.009 7 R CA 0.002 56.102 56.100 -0.000 0.000 1.099 7 R CB 0.276 30.576 30.300 -0.000 0.000 0.965 7 R HN 0.640 8.910 8.270 -0.000 0.000 0.428 8 L N 2.086 123.309 121.223 -0.000 0.000 2.418 8 L HA 0.030 4.370 4.340 -0.000 0.000 0.218 8 L C 0.974 177.844 176.870 -0.000 0.000 1.125 8 L CA 0.946 55.786 54.840 -0.000 0.000 0.835 8 L CB -0.199 41.860 42.059 -0.000 0.000 0.953 8 L HN 0.525 8.755 8.230 -0.000 0.000 0.454 9 L N -2.592 118.631 121.223 -0.000 0.000 2.816 9 L HA 0.411 4.751 4.340 -0.000 0.000 0.245 9 L C 0.645 177.515 176.870 -0.000 0.000 1.687 9 L CA -0.655 54.185 54.840 -0.000 0.000 1.762 9 L CB 0.718 42.777 42.059 -0.000 0.000 2.007 9 L HN -0.080 8.150 8.230 -0.000 0.000 0.558 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