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_P 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 0.829 121.399 120.570 -0.000 0.000 4.018 5 I HA 0.192 4.362 4.170 -0.000 0.000 0.337 5 I C 0.427 176.544 176.117 -0.000 0.000 1.327 5 I CA 0.393 61.693 61.300 -0.000 0.000 1.100 5 I CB 0.282 38.282 38.000 -0.000 0.000 1.025 5 I HN -0.138 8.072 8.210 -0.000 0.000 0.396 6 K N 2.137 122.537 120.400 -0.000 0.000 2.401 6 K HA 0.123 4.443 4.320 -0.000 0.000 0.278 6 K C 0.104 176.704 176.600 -0.000 0.000 1.018 6 K CA -0.240 56.047 56.287 -0.000 0.000 0.981 6 K CB 0.517 33.017 32.500 -0.000 0.000 0.933 6 K HN 0.221 8.471 8.250 -0.000 0.000 0.477 7 R N 3.174 123.674 120.500 -0.000 0.000 2.697 7 R HA -0.070 4.270 4.340 -0.000 0.000 0.265 7 R C 1.135 177.435 176.300 -0.000 0.000 1.009 7 R CA 0.005 56.105 56.100 -0.000 0.000 1.099 7 R CB 0.277 30.577 30.300 -0.000 0.000 0.965 7 R HN 0.641 8.911 8.270 -0.000 0.000 0.428 8 L N 2.146 123.369 121.223 -0.000 0.000 2.418 8 L HA 0.028 4.368 4.340 -0.000 0.000 0.218 8 L C 0.984 177.854 176.870 -0.000 0.000 1.125 8 L CA 0.947 55.786 54.840 -0.000 0.000 0.835 8 L CB -0.209 41.850 42.059 -0.000 0.000 0.953 8 L HN 0.527 8.757 8.230 -0.000 0.000 0.454 9 L N -2.561 118.662 121.223 -0.000 0.000 3.000 9 L HA 0.410 4.750 4.340 -0.000 0.000 0.237 9 L C 0.665 177.535 176.870 -0.000 0.000 1.943 9 L CA -0.656 54.184 54.840 -0.000 0.000 2.046 9 L CB 0.700 42.759 42.059 -0.000 0.000 2.173 9 L HN -0.079 8.151 8.230 -0.000 0.000 0.565 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