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 2kib_1_H DATA FIRST_RESID 1 DATA SEQUENCE NFGAILS 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 N HA 0.000 4.789 4.740 0.081 0.000 0.220 1 N C 0.000 175.614 175.510 0.174 0.000 1.280 1 N CA 0.000 53.106 53.050 0.094 0.000 0.885 1 N CB 0.000 38.520 38.487 0.056 0.000 1.341 2 F N 3.270 123.220 119.950 -0.000 0.000 2.547 2 F HA 0.309 4.836 4.527 -0.000 0.000 0.316 2 F C -0.743 175.057 175.800 -0.000 0.000 1.121 2 F CA -0.063 57.937 58.000 -0.000 0.000 0.911 2 F CB 1.492 40.492 39.000 -0.000 0.000 1.179 2 F HN 0.085 8.497 8.300 0.186 0.000 0.443 3 G N 3.677 111.974 108.800 -0.838 0.000 2.566 3 G HA2 0.165 3.748 3.960 -0.628 0.000 0.311 3 G HA3 0.165 3.892 3.960 -0.388 0.000 0.311 3 G C -2.095 172.270 174.900 -0.892 0.000 1.322 3 G CA -0.157 44.510 45.100 -0.722 0.000 0.969 3 G HN 0.096 8.035 8.290 -0.586 0.000 0.490 4 A N 2.944 125.378 122.820 -0.642 0.000 2.427 4 A HA 0.316 4.469 4.320 -0.278 0.000 0.298 4 A C -0.909 176.573 177.584 -0.170 0.000 1.036 4 A CA -0.176 51.645 52.037 -0.360 0.000 0.701 4 A CB 1.773 20.618 19.000 -0.259 0.000 1.250 4 A HN 0.044 7.887 8.150 -0.512 0.000 0.412 5 I N 2.059 122.571 120.570 -0.097 0.000 2.436 5 I HA 0.204 4.338 4.170 -0.060 0.000 0.289 5 I C -0.774 175.326 176.117 -0.028 0.000 1.010 5 I CA -0.071 61.194 61.300 -0.059 0.000 1.098 5 I CB 1.204 39.172 38.000 -0.054 0.000 1.266 5 I HN 0.118 8.277 8.210 -0.084 0.000 0.434 6 L N 7.013 128.225 121.223 -0.018 0.000 2.341 6 L HA 0.405 4.744 4.340 -0.001 0.000 0.278 6 L C -0.301 176.566 176.870 -0.006 0.000 1.005 6 L CA -0.146 54.692 54.840 -0.005 0.000 0.818 6 L CB 0.713 42.774 42.059 0.003 0.000 1.259 6 L HN 0.236 8.452 8.230 -0.023 0.000 0.418 7 S N 0.000 115.698 115.700 -0.003 0.000 2.498 7 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 7 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 7 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 7 S HN 0.000 8.310 8.310 -0.000 0.000 0.517